diff --git a/.clang-format b/.clang-format
index b3118f844..465c296c4 100644
--- a/.clang-format
+++ b/.clang-format
@@ -1,3 +1,6 @@
 BasedOnStyle: Google
 IndentWidth: 4
 IncludeBlocks: Preserve
+QualifierAlignment: Right
+IndentPPDirectives: BeforeHash
+BreakAfterAttributes: Always
diff --git a/.distro/plans/examples.fmf b/.distro/plans/examples.fmf
deleted file mode 100644
index 0030b510f..000000000
--- a/.distro/plans/examples.fmf
+++ /dev/null
@@ -1,8 +0,0 @@
-summary:
-  Examples
-discover+:
-  how: fmf
-  filter: "tag: examples"
-  path: example
-execute:
-    how: tmt
diff --git a/.distro/plans/full.fmf b/.distro/plans/full.fmf
new file mode 100644
index 000000000..603139467
--- /dev/null
+++ b/.distro/plans/full.fmf
@@ -0,0 +1,7 @@
+summary:
+  Test the bundled ctests and pytest
+discover+:
+  how: fmf
+  path: test
+execute:
+  how: tmt
diff --git a/.distro/plans/main.fmf b/.distro/plans/main.fmf
new file mode 100644
index 000000000..8f6059652
--- /dev/null
+++ b/.distro/plans/main.fmf
@@ -0,0 +1,6 @@
+adjust+:
+    # Cannot use initiator: fedora-ci reliably yet
+    when: initiator is not defined or initiator != packit
+    discover+:
+      how: fmf
+      dist-git-source: true
diff --git a/.distro/plans/main.fmf.dist-git b/.distro/plans/main.fmf.dist-git
deleted file mode 100644
index ec7e34111..000000000
--- a/.distro/plans/main.fmf.dist-git
+++ /dev/null
@@ -1,4 +0,0 @@
-discover:
-  how: fmf
-  dist-git-source: true
-  dist-git-extract: spglib-*/
diff --git a/.distro/plans/package.fmf b/.distro/plans/package.fmf
deleted file mode 100644
index b677a811f..000000000
--- a/.distro/plans/package.fmf
+++ /dev/null
@@ -1,8 +0,0 @@
-summary:
-  Test importing package
-discover+:
-  how: fmf
-  filter: "tag: package"
-  path: test
-execute:
-  how: tmt
diff --git a/.distro/plans/rpminspect.fmf b/.distro/plans/rpminspect.fmf
deleted file mode 100644
index 59e9b248b..000000000
--- a/.distro/plans/rpminspect.fmf
+++ /dev/null
@@ -1,5 +0,0 @@
-plan:
-  import:
-    url: https://github.com/packit/tmt-plans
-    ref: main
-    name: /plans/rpminspect
diff --git a/.distro/plans/rpmlint.fmf b/.distro/plans/rpmlint.fmf
deleted file mode 100644
index 1d28ff952..000000000
--- a/.distro/plans/rpmlint.fmf
+++ /dev/null
@@ -1,10 +0,0 @@
-prepare:
-  - how: shell
-    script: cp ./*.rpmlintrc $TMT_PLAN_DATA/
-discover:
-  how: fmf
-  filter: "tag: rpmlint"
-  url: https://github.com/packit/tmt-plans
-  ref: main
-execute:
-  how: tmt
diff --git a/.distro/spglib.rpmlintrc b/.distro/spglib.rpmlintrc
index 1137bf4e2..e69de29bb 100644
--- a/.distro/spglib.rpmlintrc
+++ b/.distro/spglib.rpmlintrc
@@ -1 +0,0 @@
-addFilter("python.?-spglib.* zero-length .*/entry_points.txt")
diff --git a/.distro/spglib.spec b/.distro/spglib.spec
index 318c3a465..5cbe485f5 100644
--- a/.distro/spglib.spec
+++ b/.distro/spglib.spec
@@ -1,8 +1,11 @@
+# scikit-build-core is not available on epel9 and below
+%bcond python %[ !(0%{?epel} && 0%{?epel} <= 9) ]
+
 Name:           spglib
 Summary:        C library for finding and handling crystal symmetries
 Version:        0.0.0
 Release:        %autorelease
-License:        BSD
+License:        BSD-3-Clause
 URL:            https://spglib.readthedocs.io/
 
 Source:         https://github.com/spglib/spglib/archive/refs/tags/v%{version}.tar.gz
@@ -12,8 +15,11 @@ BuildRequires:  cmake
 BuildRequires:  gcc
 BuildRequires:  gcc-c++
 BuildRequires:  gcc-fortran
-BuildRequires:  gtest-devel
+BuildRequires:  cmake(GTest)
+%if %{with python}
 BuildRequires:  python3-devel
+BuildRequires:  tomcli
+%endif
 
 %description
 C library for finding and handling crystal symmetries.
@@ -44,21 +50,29 @@ Requires:       spglib-devel = %{version}-%{release}
 This package contains Fortran module and header files for developing
 Fortran applications that use spglib.
 
+%if %{with python}
 %package -n     python3-spglib
 Summary:        Python3 library of spglib
-Requires:       spglib = %{version}
+Requires:       spglib = %{version}-%{release}
 
 %description -n python3-spglib
 This package contains the libraries to
 develop applications with spglib Python3 bindings.
+%endif
 
 
 %prep
-%autosetup -n spglib-%{version}
+%autosetup -p1 -n spglib-%{version}
+%if %{with python}
+# Remove the numpy version constraint
+tomcli set pyproject.toml arrays replace "build-system.requires" "numpy.*" "numpy"
+%endif
 
 
 %generate_buildrequires
+%if %{with python}
 %pyproject_buildrequires -x test
+%endif
 
 
 %build
@@ -70,26 +84,29 @@ develop applications with spglib Python3 bindings.
     -DCMAKE_INSTALL_MODULEDIR=%{_fmoddir}
 
 %cmake_build
-%pyproject_wheel
+%if %{with python}
+# Use the C library built at previous step to avoid building bundled version
+%{pyproject_wheel %{shrink:
+  -C cmake.define.Spglib_ROOT=%{__cmake_builddir}
+}}
+%endif
 
 
 %install
 %cmake_install
 
+%if %{with python}
 %pyproject_install
-%pyproject_save_files spglib
-
-rm %{buildroot}%{python3_sitearch}/spglib/libsymspg.so*
-rm %{buildroot}%{python3_sitearch}/spglib/spglib.h
-# Delete from pyproject_files as well
-sed -i "/libsymspg.so/d" %{pyproject_files}
-sed -i "/spglib.h/d" %{pyproject_files}
+%pyproject_save_files -l spglib
+%endif
 
 
 %check
 %ctest
+%if %{with python}
 # Need to set LD_LIBRARY_PATH manually for this test
 LD_LIBRARY_PATH=%{buildroot}%{_libdir} %pytest -v
+%endif
 
 
 %files
@@ -114,7 +131,9 @@ LD_LIBRARY_PATH=%{buildroot}%{_libdir} %pytest -v
 %{_libdir}/pkgconfig/spglib_f08.pc
 %{_libdir}/cmake/Spglib/SpglibTargets_fortran*
 
+%if %{with python}
 %files -n python3-%{name} -f %{pyproject_files}
+%endif
 
 
 %changelog
diff --git a/.distro/tests/smoke.fmf b/.distro/tests/smoke.fmf
index 759e29bf1..87aa24bee 100644
--- a/.distro/tests/smoke.fmf
+++ b/.distro/tests/smoke.fmf
@@ -5,5 +5,12 @@ tier: 0
 path: /
 
 # Define tests
-/version:
+/python-version:
   test: python3 -c "import spglib; print(spglib.__version__)"
+  adjust:
+    enabled: false
+    when: distro <= rhel-9 or distro <= centos-stream-9
+/C-library:
+  test: ldconfig -p | grep libsymspg
+/Fortran-library:
+  test: ldconfig -p | grep libspglib_f08
diff --git a/.git_archival.txt b/.git_archival.txt
index 8fb235d70..7c5100942 100644
--- a/.git_archival.txt
+++ b/.git_archival.txt
@@ -1,4 +1,3 @@
 node: $Format:%H$
 node-date: $Format:%cI$
 describe-name: $Format:%(describe:tags=true,match=*[0-9]*)$
-ref-names: $Format:%D$
diff --git a/.codecov.yaml b/.github/.codecov.yaml
similarity index 95%
rename from .codecov.yaml
rename to .github/.codecov.yaml
index 5a0f0b6d0..b0f5903e0 100644
--- a/.codecov.yaml
+++ b/.github/.codecov.yaml
@@ -31,4 +31,4 @@ coverage:
           - python_api
 codecov:
   notify:
-    after_n_builds: 4
+    wait_for_ci: true
diff --git a/.github/renovate.json b/.github/renovate.json
new file mode 100644
index 000000000..c5eaa86da
--- /dev/null
+++ b/.github/renovate.json
@@ -0,0 +1,21 @@
+{
+  "$schema": "https://docs.renovatebot.com/renovate-schema.json",
+  "packageRules": [
+    {
+      "groupName": "CI and devDependencies",
+      "matchManagers": ["github-actions", "pre-commit"]
+    },
+    {
+      "groupName": "Runtime",
+      "matchManagers": ["pep621"]
+    }
+  ],
+  "separateMajorMinor": false,
+  "extends": [
+    "config:recommended",
+    ":dependencyDashboard",
+    "schedule:weekly",
+    ":enablePreCommit",
+    ":semanticCommitTypeAll(chore)"
+  ]
+}
diff --git a/.github/workflows/ci.yaml b/.github/workflows/ci.yaml
index 39ff943b7..3bdf44ae7 100644
--- a/.github/workflows/ci.yaml
+++ b/.github/workflows/ci.yaml
@@ -6,21 +6,6 @@ run-name: >
 on:
   workflow_dispatch:
     inputs:
-      upload-wheel:
-        type: boolean
-        required: false
-        default: false
-        description: Upload wheel as an artifact
-      cibw_archs_linux:
-        required: false
-        type: string
-        default: auto aarch64
-        description: Linux architectures
-      cibw_archs_macos:
-        required: false
-        type: string
-        default: x86_64 arm64
-        description: Macos architectures
       cibw_build:
         required: false
         type: string
@@ -53,15 +38,14 @@ jobs:
     name: 👀 coverage
     needs: [ tests ]
     uses: ./.github/workflows/step_coverage.yaml
+    secrets:
+      CODECOV_TOKEN: ${{ secrets.CODECOV_TOKEN }}
 
   build-wheel:
     name: build-wheel
     uses: ./.github/workflows/step_build-wheel.yaml
     needs: [ tests ]
     with:
-      upload: ${{ inputs.upload-wheel || false }}
-      cibw_archs_linux: ${{ inputs.cibw_archs_linux || 'x86_64' }}
-      cibw_archs_macos: ${{ inputs.cibw_archs_macos || 'x86_64' }}
       cibw_build: ${{ inputs.cibw_build || 'cp311-*' }}
 
   test-docs:
diff --git a/.github/workflows/release.yaml b/.github/workflows/release.yaml
index cbdbb964a..9c47da409 100644
--- a/.github/workflows/release.yaml
+++ b/.github/workflows/release.yaml
@@ -25,18 +25,18 @@ jobs:
     permissions:
       id-token: write
     steps:
-      - uses: actions/download-artifact@v3
+      - name: Get sdist
+        uses: actions/download-artifact@v4
         with:
-          name: artifact
+          name: Packages
           path: dist
-      - name: Publish package to TestPyPI
-        if: ${{ contains(github.ref, 'rc') }}
-        # TODO: Maybe we can move this to main PyPI since it is marked rc
-        uses: pypa/gh-action-pypi-publish@release/v1
+      - name: Get wheels
+        uses: actions/download-artifact@v4
         with:
-          repository_url: https://test.pypi.org/legacy/
+          pattern: cibw-wheels-*
+          path: dist
+          merge-multiple: true
       - name: Publish package to PyPI
-        if: ${{ !contains(github.ref, 'rc') }}
         uses: pypa/gh-action-pypi-publish@release/v1
   release:
     needs: [ upload_pypi ]
@@ -44,7 +44,7 @@ jobs:
     runs-on: ubuntu-latest
     steps:
       - uses: actions/checkout@v4
-      - uses: softprops/action-gh-release@v1
+      - uses: softprops/action-gh-release@v2
         with:
           name: Spglib ${{ github.ref_name }}
           draft: true
diff --git a/.github/workflows/step_build-wheel.yaml b/.github/workflows/step_build-wheel.yaml
index d5ae7a11e..d45241cf4 100644
--- a/.github/workflows/step_build-wheel.yaml
+++ b/.github/workflows/step_build-wheel.yaml
@@ -7,21 +7,6 @@ on:
   # Make it able to be used in other workflows
   workflow_call:
     inputs:
-      upload:
-        required: false
-        type: boolean
-        default: true
-        description: Upload wheel as artifact
-      cibw_archs_linux:
-        required: false
-        type: string
-        default: auto aarch64
-        description: Linux architectures
-      cibw_archs_macos:
-        required: false
-        type: string
-        default: x86_64 arm64
-        description: Macos architectures
       cibw_build:
         required: false
         type: string
@@ -34,29 +19,20 @@ jobs:
     strategy:
       fail-fast: false
       matrix:
-        os: [ ubuntu-latest, windows-latest, macOS-11 ]
+        os: [ ubuntu-latest, ubuntu-24.04-arm, windows-latest, macos-13, macos-latest ]
 
     steps:
       - uses: actions/checkout@v4
         with:
           fetch-depth: 0
-        # CIBW requires emulation to build for arm linux
-        # https://cibuildwheel.readthedocs.io/en/stable/faq/#emulation
-      - name: Set up QEMU for Linux-arm
-        if: runner.os == 'Linux'
-        uses: docker/setup-qemu-action@v2
-        with:
-          platforms: all
       - name: Build wheels
-        uses: pypa/cibuildwheel@v2.15.0
+        uses: pypa/cibuildwheel@v2.23
         env:
           CIBW_BUILD: ${{ inputs.cibw_build }}
-          CIBW_ARCHS_LINUX: ${{ inputs.cibw_archs_linux }}
-          CIBW_ARCHS_MACOS: ${{ inputs.cibw_archs_macos }}
-      - uses: actions/upload-artifact@v3
+      - uses: actions/upload-artifact@v4
         with:
+          name: cibw-wheels-${{ matrix.os }}-${{ strategy.job-index }}
           path: ./wheelhouse/*.whl
-        if: ${{ inputs.upload }}
 
   build_sdist:
     name: 🐍 sdist
@@ -65,12 +41,26 @@ jobs:
       - uses: actions/checkout@v4
         with:
           fetch-depth: 0
-      - uses: actions/setup-python@v4
+      - uses: hynek/build-and-inspect-python-package@v2
+        with:
+          skip-wheel: true
+
+  check:
+    name: 🔍 check
+    needs: [ build_wheels, build_sdist ]
+    runs-on: ubuntu-latest
+    steps:
+      - name: Get sdist
+        # Technically sdist check is already done in `build_sdist`,
+        # but doing it here again for redundancy
+        uses: actions/download-artifact@v4
         with:
-          python-version: 3.x
-      - name: Build sdist
-        run: pipx run build
-      - uses: actions/upload-artifact@v3
+          name: Packages
+          path: dist
+      - name: Get wheels
+        uses: actions/download-artifact@v4
         with:
-          path: dist/*.tar.gz
-        if: ${{ inputs.upload }}
+          pattern: cibw-wheels-*
+          path: dist
+          merge-multiple: true
+      - run: pipx run twine check --strict dist/*
diff --git a/.github/workflows/step_coverage.yaml b/.github/workflows/step_coverage.yaml
index 7866c1d58..2d038d6e9 100644
--- a/.github/workflows/step_coverage.yaml
+++ b/.github/workflows/step_coverage.yaml
@@ -2,6 +2,11 @@ name: 👀 coverage
 
 on:
   workflow_call:
+    secrets:
+      CODECOV_TOKEN:
+        description: Codecov token of the main repository
+        required: false
+
 
 permissions:
   contents: read
@@ -19,20 +24,14 @@ jobs:
           fetch-depth: 0
       - uses: lukka/get-cmake@latest
       - name: Get test coverage for ${{ matrix.coverage }}
-        uses: lukka/run-cmake@v10.3
+        uses: lukka/run-cmake@v10
         with:
           workflowPreset: "ci-coverage-${{ matrix.coverage }}"
-      - name: Get lcov data
-        uses: danielealbano/lcov-action@v3
-        with:
-          # Note lcov-action prepends and appends wild-cards *. Account for those
-          # https://github.com/danielealbano/lcov-action/issues/11
-          remove_patterns: /test/,/cmake-build*/
       - name: Upload coverage to Codecov
-        uses: codecov/codecov-action@v3
+        uses: codecov/codecov-action@v5
         with:
+          token: ${{ secrets.CODECOV_TOKEN }}
           name: ${{ matrix.coverage }} coverage
-          files: coverage.info
           flags: ${{ matrix.coverage }}
           verbose: true
 
@@ -43,28 +42,23 @@ jobs:
       - uses: actions/checkout@v4
         with:
           fetch-depth: 0
-      - uses: actions/setup-python@v4
+      - uses: actions/setup-python@v5
         with:
           python-version: 3.x
       - name: Setup spglib
         run: |
           python -m pip install --upgrade pip
-          pip install .[test-cov] \
+          pip install -e .[test-cov] \
              --config-settings=cmake.define.CMAKE_C_COMPILER=gcc \
+             --config-settings=cmake.define.SPGLIB_WITH_TESTS=ON \
              --config-settings=cmake.define.SPGLIB_TEST_COVERAGE=ON \
              --config-settings=build-dir=build
       - name: Test pytest with coverage
         run: pytest --cov=spglib
-      - name: Get lcov data
-        uses: danielealbano/lcov-action@v3
-        with:
-          # Note lcov-action prepends and appends wild-cards *. Account for those
-          # https://github.com/danielealbano/lcov-action/issues/11
-          remove_patterns: /test/,/cmake-build*/,/tmp/
       - name: Upload coverage to Codecov
-        uses: codecov/codecov-action@v3
+        uses: codecov/codecov-action@v5
         with:
+          token: ${{ secrets.CODECOV_TOKEN }}
           name: python_api coverage
-          files: coverage.info,.coverage
           flags: python_api
           verbose: true
diff --git a/.github/workflows/step_pre-commit.yaml b/.github/workflows/step_pre-commit.yaml
index fbd8b279c..7889bc31f 100644
--- a/.github/workflows/step_pre-commit.yaml
+++ b/.github/workflows/step_pre-commit.yaml
@@ -14,7 +14,7 @@ jobs:
       - uses: actions/checkout@v4
         with:
           fetch-depth: 0
-      - uses: actions/setup-python@v4
+      - uses: actions/setup-python@v5
         with:
           python-version: 3.x
-      - uses: pre-commit/action@v3.0.0
+      - uses: pre-commit/action@v3.0.1
diff --git a/.github/workflows/step_test-docs.yaml b/.github/workflows/step_test-docs.yaml
index c36e3d811..a3c11facf 100644
--- a/.github/workflows/step_test-docs.yaml
+++ b/.github/workflows/step_test-docs.yaml
@@ -23,15 +23,13 @@ jobs:
       - uses: actions/checkout@v4
         with:
           fetch-depth: 0
-      - uses: actions/setup-python@v4
+      - uses: actions/setup-python@v5
         with:
           python-version: 3.x
       - name: Install the project and docs dependencies
-        # TODO: Switch to editable install
-        run: pip install .[docs]
+        run: pip install -e .[docs]
         # https://bitbucket.org/pybtex-devs/pybtex/issues/169/replace-pkg_resources-with
       - name: Temporary workaround for pybtex
         run: pip install setuptools
       - name: Run sphinx builder ${{ matrix.builder }}
-        # TODO: Sphinx convention is to use `docs` instead of `doc`
-        run: sphinx-build -b ${{ matrix.builder }} ${{ matrix.args }} ./doc ./doc/_build
+        run: sphinx-build -b ${{ matrix.builder }} ${{ matrix.args }} ./docs ./docs/_build
diff --git a/.github/workflows/step_test.yaml b/.github/workflows/step_test.yaml
index b98f2c98a..a8b61ad1c 100644
--- a/.github/workflows/step_test.yaml
+++ b/.github/workflows/step_test.yaml
@@ -12,13 +12,11 @@ permissions:
   contents: read
 
 jobs:
-
-  tests:
+  toolchain-tests:
     name: >
-      🖥️ ${{ matrix.os || 'Fedora' }} +
-      ${{ !matrix.os && format('🛠️ {0} +', matrix.toolchain) || '' }}
-      🐍 ${{ matrix.python-version }}
-      ${{ matrix.experimental && '[🧪 Experimental]' || '' }}
+      🖥️ ${{ matrix.os || 'Fedora' }}
+      ${{ !matrix.os && format('+ 🛠️ {0}', matrix.toolchain) || '' }}
+      ${{ matrix.experimental && ' [🧪 Experimental]' || '' }}
     runs-on: ${{ matrix.os || 'ubuntu-latest' }}
     container: ${{ !matrix.os && 'ghcr.io/lecrisut/dev-env:main' || '' }}
     continue-on-error: ${{ matrix.experimental || false }}
@@ -26,33 +24,22 @@ jobs:
       fail-fast: false
       matrix:
         toolchain: [ gcc, llvm, intel ]
-        python-version: [ "3.8", "3.x" ]
         include:
-#          - os: windows-2019
-#            toolchain: windows
-#            python-version: "3.x"
-          - os: macos-11
+          - os: macos-13
             toolchain: macos
-            python-version: "3.x"
-          - os: windows-latest
-            toolchain: windows
-            python-version: "3.x"
-            experimental: true
           - os: macos-latest
             toolchain: macos
-            python-version: "3.x"
-            experimental: true
-#          - python-version: "3.13"
-#            experimental: true
-#            pre: true
+          - os: windows-2019
+            toolchain: windows
+          - os: windows-latest
+            toolchain: windows
     steps:
       - name: Enable msvc toolchain on windows
         uses: ilammy/msvc-dev-cmd@v1
         if: contains(matrix.os, 'windows')
+      # Should be handled by defaults.shell: bash -l {0} and env.TOOLCHAIN: ${{ matrix.toolchain }}
+      # But that approach does not seem to work with run-cmake :/
       - name: Activate Intel compilers
-        # Not elegant, it will propagate all environment variable.
-        # Intel does not provide a way to output the environment variables to a file
-        # Note: PATH needs to be exported to GITHUB_PATH otherwise it can be overwritten
         run: |
           source /opt/intel/oneapi/setvars.sh
           printenv >> $GITHUB_ENV
@@ -61,28 +48,101 @@ jobs:
       - uses: actions/checkout@v4
         with:
           fetch-depth: 0
-      # workaround for https://github.com/actions/runner/issues/2033
-      - name: ownership workaround
-        run: git config --system --add safe.directory '*'
-      - name: Patch /etc/lsb-release for experimental python
-        # Mimic Ubuntu in order to be able to download experimental python
-        run: |
-          echo -en 'DISTRIB_ID=Ubuntu\nDISTRIB_RELEASE=22.04\nDISTRIB_CODENAME=jammy\nDISTRIB_DESCRIPTION="Ubuntu 22.04.3 LTS"' >> /etc/lsb-release
-        if: ${{ !matrix.os && matrix.pre }}
+      - uses: lukka/get-cmake@latest
+      - name: Run CMake configuration for ${{ matrix.toolchain }} toolchain
+        uses: lukka/run-cmake@v10
+        with:
+          workflowPreset: "${{ matrix.toolchain }}-ci"
+        # Remove VCPKG_ROOT because we do not have it setup, but the action does not fail-safe
+        # https://github.com/lukka/run-cmake/issues/142
+        env:
+          VCPKG_ROOT: ""
+        continue-on-error: ${{ matrix.experimental && inputs.mask-experimental}}
+
+  python-tests:
+    name: >
+      🐍 ${{ matrix.python-version }}
+      ${{ matrix.numpy-runtime && format('+ numpy️{0} +', matrix.numpy-runtime) || '' }}
+      ${{ matrix.experimental && ' [🧪 Experimental]' || '' }}
+    runs-on: ubuntu-latest
+    continue-on-error: ${{ matrix.experimental || false }}
+    strategy:
+      fail-fast: false
+      matrix:
+        python-version: [ "3.9", "3.10", "3.x" ]
+        numpy-runtime: [ "" ]
+        pre: [ "" ]
+        include:
+          # Check latest pre-release packages
+          - python-version: "3.x"
+            experimental: true
+            pre: true
+          # Check 1.x numpy. Note 2.x should still be used at build-time
+          - python-version: "3.9"
+            numpy-runtime: "<2.0"
+          - python-version: "3.12"
+            numpy-runtime: "<2.0"
+    steps:
+      - uses: actions/checkout@v4
+        with:
+          fetch-depth: 0
       - name: Setup python ${{ matrix.python-version }}
         uses: actions/setup-python@v5
         with:
           python-version: ${{ matrix.python-version }}
           allow-prereleases: ${{ matrix.pre || false }}
-        # TODO: Replace with editable install once configure presets are available
-      - name: Install python bindings
-        run: >
-          python3 -m pip install
-          ${{ matrix.pre && '--pre' }}
-          .[test]
       - uses: lukka/get-cmake@latest
-      - name: Run CMake configuration for ${{ matrix.toolchain }} toolchain
-        uses: lukka/run-cmake@v10.3
+      - name: Install spglib and dependencies
+        run: |
+          pip install -e .[test] ${{ matrix.pre && '--pre' }}
+          # If numpy-runtime (${{ matrix.numpy-runtime }}) is undefined, the following has no effect
+          pip install "numpy${{ matrix.numpy-runtime }}"
+      - name: Test spglib
+        run: pytest
+
+  cmake-version:
+    name: >
+      🔨 CMake ${{ matrix.cmake }}
+      ${{ matrix.experimental && ' [🧪 Experimental]' || '' }}
+    runs-on: ubuntu-latest
+    continue-on-error: ${{ matrix.experimental || false }}
+    strategy:
+      fail-fast: false
+      matrix:
+        cmake: [ "3.25", "latest", "latestrc" ]
+        include:
+          - cmake: latestrc
+            experimental: true
+    steps:
+      - uses: actions/checkout@v4
         with:
-          workflowPreset: "${{ matrix.toolchain }}-ci"
+          fetch-depth: 0
+      - uses: lukka/get-cmake@latest
+        with:
+          cmakeVersion: ${{ matrix.cmake }}
+      - name: Run CMake workflow
+        uses: lukka/run-cmake@v10
+        with:
+          workflowPreset: gcc-ci
         continue-on-error: ${{ matrix.experimental && inputs.mask-experimental}}
+  sanitizer:
+    name: >
+      🧹 ${{ matrix.sanitizer }} +
+      🛠️ ${{ matrix.toolchain }}
+    runs-on: ubuntu-latest
+    container: ghcr.io/lecrisut/dev-env:main
+    continue-on-error: ${{ matrix.experimental || false }}
+    strategy:
+      fail-fast: false
+      matrix:
+        toolchain: [ gcc, llvm ]
+        sanitizer: [ address ]
+    env:
+      SPGLIB_SANITIZER: ${{ matrix.sanitizer }}
+    steps:
+      - uses: actions/checkout@v4
+      - uses: lukka/get-cmake@latest
+      - name: Run CMake configuration for ${{ matrix.toolchain }} toolchain
+        uses: lukka/run-cmake@v10
+        with:
+          workflowPreset: "${{ matrix.toolchain }}-ci-sanitizer"
diff --git a/.gitignore b/.gitignore
index daf303102..96b4aa1ec 100644
--- a/.gitignore
+++ b/.gitignore
@@ -20,7 +20,6 @@ sdist
 develop-eggs
 .installed.cfg
 lib
-include
 lib64
 
 
@@ -79,8 +78,6 @@ test-suite.log
 docs_build/
 CMakeUserPresets.json
 
-doc/api/python-api/
-
 /python/spglib/_version.py
 venv
 env
diff --git a/.packit.yaml b/.packit.yaml
index f6922b648..eebff45b9 100644
--- a/.packit.yaml
+++ b/.packit.yaml
@@ -1,66 +1,53 @@
-# See the documentation for more information:
-# https://packit.dev/docs/configuration/
-
 specfile_path: .distro/spglib.spec
 
-# add or remove files that should be synced
 files_to_sync:
   - src: .distro/
     dest: ./
+    delete: true
     filters:
-      - "- plans/main.fmf.dist-git"
-      - "- plans/rpminspect.fmf"
-      - "- plans/rpmlint.fmf"
+      - "protect .git*"
+      - "protect sources"
+      - "protect changelog"
+      - "protect gating.yaml"
+      # Temporary fix for
+      - "- *.spec"
   - .packit.yaml
-  - src: .distro/plans/main.fmf.dist-git
-    dest: plans/main.fmf
+
 upstream_package_name: spglib
 downstream_package_name: spglib
-update_release: false
 upstream_tag_template: v{version}
 
+targets:
+  - fedora-development-x86_64
+  - fedora-development-aarch64
+  - epel-10-x86_64
+  - epel-10-aarch64
+
+_:
+  - &build_in_packit
+    job: copr_build
+  - &build_in_lecris
+    <<: *build_in_packit
+    owner: lecris
+  - &tests
+    job: tests
+    fmf_path: .distro
+
 jobs:
-  - job: copr_build
+  - <<: *build_in_packit
     trigger: pull_request
-    owner: lecris
-    project: spglib
-    update_release: true
-    release_suffix: "{PACKIT_RPMSPEC_RELEASE}"
-    additional_repos:
-      - copr://@scikit-build/release
-    targets:
-      - fedora-all-x86_64
-      - fedora-all-aarch64
-  - job: tests
+  - <<: *tests
     trigger: pull_request
-    targets:
-      - fedora-all-x86_64
-      - fedora-all-aarch64
-    fmf_path: .distro
-  - job: copr_build
+  - <<: *build_in_lecris
+    project: nightly
     trigger: commit
     branch: develop
-    owner: lecris
-    project: nightly
-    additional_repos:
-      - copr://@scikit-build/release
-    targets:
-      - fedora-all-x86_64
-      - fedora-all-aarch64
-  - job: copr_build
-    trigger: release
-    owner: lecris
-    project: release
-    targets:
-      - fedora-all-x86_64
-      - fedora-all-aarch64
-  - job: tests
+  - <<: *tests
     trigger: commit
     branch: develop
-    targets:
-      - fedora-all-x86_64
-      - fedora-all-aarch64
-    fmf_path: .distro
+  - <<: *build_in_lecris
+    project: release
+    trigger: release
   - job: propose_downstream
     trigger: release
     dist_git_branches:
diff --git a/.pre-commit-config.yaml b/.pre-commit-config.yaml
index f6d771c4b..4b7ed0148 100644
--- a/.pre-commit-config.yaml
+++ b/.pre-commit-config.yaml
@@ -7,71 +7,64 @@ exclude: src\/msg_database.c
 fail_fast: false
 repos:
   - repo: https://github.com/Takishima/cmake-pre-commit-hooks
-    rev: v1.9.5
+    rev: v1.9.6
     hooks:
       - id: clang-format
-        additional_dependencies: [ clang-format >= 16 ]
+        additional_dependencies: [ clang-format >= 20 ]
         args:
-          - '-B_build-pre-commit'
-          - '-DSPGLIB_WITH_Fortran=ON'
-          - '-DSPGLIB_WITH_TESTS=ON'
           - '-i'
       - id: clang-tidy
-        args:
-          - '-B_build-pre-commit'
-          - '-DSPGLIB_WITH_Fortran=ON'
-          - '-DSPGLIB_WITH_TESTS=ON'
         stages: [ manual ]
   - repo: https://github.com/pre-commit/pre-commit-hooks
-    rev: v4.5.0
+    rev: v5.0.0
     hooks:
       - id: trailing-whitespace
       - id: end-of-file-fixer
       - id: check-yaml
       - id: check-added-large-files
   - repo: https://github.com/astral-sh/ruff-pre-commit
-    rev: v0.1.13
+    rev: v0.9.9
     hooks:
       - id: ruff
         args: [ "--fix", "--show-fixes" ]
       - id: ruff-format
   - repo: https://github.com/pre-commit/mirrors-mypy
-    rev: v1.8.0
+    rev: v1.15.0
     hooks:
     - id: mypy
       pass_filenames: false
       additional_dependencies:
         - types-PyYAML
   - repo: https://github.com/executablebooks/mdformat
-    rev: 0.7.17
+    rev: 0.7.22
     hooks:
       - id: mdformat
         additional_dependencies:
           - mdformat-gfm
           - mdformat-tables
-        exclude: doc\/(?!README\.md).*
+        exclude: docs\/(?!README\.md).*
     # TODO: Temporarily separate docs formatiing
     # https://github.com/executablebooks/mdformat/issues/234
   - repo: https://github.com/executablebooks/mdformat
-    rev: 0.7.17
+    rev: 0.7.22
     hooks:
       - id: mdformat
         additional_dependencies:
           - mdformat-myst
-        files: doc\/(?!README).*\.md$
+        files: docs\/(?!README).*\.md$
   - repo: https://github.com/python-jsonschema/check-jsonschema
-    rev: 0.27.3
+    rev: 0.31.2
     hooks:
       - id: check-github-workflows
       - id: check-readthedocs
-  - repo: https://github.com/pseewald/fprettify
+  - repo: https://github.com/fortran-lang/fprettify
     rev: v0.3.7
     hooks:
       - id: fprettify
         args: [ '-i', '4' ]
 
   - repo: https://github.com/codespell-project/codespell
-    rev: "v2.2.6"
+    rev: "v2.4.1"
     hooks:
       - id: codespell
         additional_dependencies:
diff --git a/.readthedocs.yaml b/.readthedocs.yaml
index 5cec5df84..0a99dde1f 100644
--- a/.readthedocs.yaml
+++ b/.readthedocs.yaml
@@ -6,11 +6,11 @@ python:
       extra_requirements:
         - docs
 build:
-  os: ubuntu-22.04
+  os: ubuntu-lts-latest
   tools:
-    python: "3"
+    python: latest
   jobs:
     post_checkout:
       - git fetch --unshallow || true
 sphinx:
-  configuration: doc/conf.py
+  configuration: docs/conf.py
diff --git a/CMakeLists.txt b/CMakeLists.txt
index e5241b160..15f40f02c 100644
--- a/CMakeLists.txt
+++ b/CMakeLists.txt
@@ -1,55 +1,40 @@
-cmake_minimum_required(VERSION 3.15)
-# CMake version compatibility
-# TODO: Remove when cmake 3.25 is commonly distributed
-if (POLICY CMP0140)
-	cmake_policy(SET CMP0140 NEW)
-endif ()
+cmake_minimum_required(VERSION 3.25...3.29)
 
-#[==============================================================================================[
-#                                    Basic project definition                                   #
-]==============================================================================================]
+#[=============================================================================[
+#                           Basic project definition                           #
+]=============================================================================]
 
 include(cmake/DynamicVersion.cmake)
 # Get dynamic version and save it to PROJECT_VERSION
 dynamic_version(
-		PROJECT_PREFIX Spglib_
-		FALLBACK_VERSION 0.0.0
+        PROJECT_PREFIX Spglib_
+        FALLBACK_VERSION 0.0.0
 )
+list(APPEND CMAKE_MESSAGE_CONTEXT Spglib)
 project(Spglib
-		VERSION ${PROJECT_VERSION}
-		LANGUAGES C)
+        VERSION ${PROJECT_VERSION}
+        LANGUAGES C)
 set(Spglib_VERSION_FULL ${PROJECT_VERSION_FULL})
 set(Spglib_COMMIT ${GIT_COMMIT})
 
-# Back-porting to PROJECT_IS_TOP_LEVEL to older cmake
-# TODO: Remove when requiring cmake >= 3.21
-if (NOT DEFINED Spglib_IS_TOP_LEVEL)
-	if (CMAKE_PROJECT_NAME STREQUAL PROJECT_NAME)
-		set(PROJECT_IS_TOP_LEVEL ON)
-	else ()
-		set(PROJECT_IS_TOP_LEVEL OFF)
-	endif ()
-endif ()
-
-# Specify C standard. This can be overwritten using `-DCMAKE_C_STANDARD`
-# https://discourse.cmake.org/t/cmake-lang-standard-and-fetchcontent-cache-variable-interaction/8348
+set(CMAKE_C_VISIBILITY_PRESET hidden)
 set(CMAKE_C_STANDARD 11)
 set(CMAKE_C_STANDARD_REQUIRED ON)
-set(CMAKE_C_EXTENSIONS ON)
+set(CMAKE_C_EXTENSIONS OFF)
 
 if (NOT CMAKE_BUILD_TYPE)
-	set(CMAKE_BUILD_TYPE Release)
+    set(CMAKE_BUILD_TYPE Release)
 endif ()
 
-#[==============================================================================================[
-#                                            Options                                            #
-]==============================================================================================]
+#[=============================================================================[
+#                                   Options                                   #
+]=============================================================================]
 
 # Boilerplate default values
 if (CMAKE_BUILD_TYPE STREQUAL "Debug")
-	set(_Spglib_default_debug ON)
+    set(_Spglib_default_debug ON)
 else ()
-	set(_Spglib_default_debug OFF)
+    set(_Spglib_default_debug OFF)
 endif ()
 
 #
@@ -59,191 +44,142 @@ option(SPGLIB_USE_OMP "Spglib: Build with OpenMP support" OFF)
 option(SPGLIB_WITH_TESTS "Spglib: Build unit tests" ${PROJECT_IS_TOP_LEVEL})
 option(SPGLIB_SHARED_LIBS "Spglib: Build as a shared library" ${PROJECT_IS_TOP_LEVEL})
 option(SPGLIB_INSTALL "Spglib: Install project" ${PROJECT_IS_TOP_LEVEL})
-option(SPGLIB_TEST_COVERAGE "Spglib: Test with coverage" OFF)
-mark_as_advanced(SPGLIB_TEST_COVERAGE)
-set(SPGLIB_USE_SANITIZER "" CACHE STRING "Spglib: Sanitizer used in compilation")
-mark_as_advanced(SPGLIB_USE_SANITIZER)
 option(SPGLIB_WARNINGS "Spglib: Enable warning messages" ON)
-mark_as_advanced(SPGLIB_WITH_WARNINGS)
+option(SPGLIB_INFO "Spglib: Enable info messages" ON)
 option(SPGLIB_DEBUG "Spglib: Build in debug mode" ${_Spglib_default_debug})
-mark_as_advanced(SPGLIB_DEBUG)
 option(SPGLIB_COMPILATION_WARNING "Spglib: Enable compilation warnings" OFF)
-mark_as_advanced(SPGLIB_COMPILATION_WARNING)
-
-#[==============================================================================================[
-#                                     Project configuration                                     #
-]==============================================================================================]
-
-# Compatibilities
-# TODO: Remove when requiring cmake >= 3.20
-if (NOT COMMAND cmake_path)
-	# Note: This is not an actual replacement of cmake_path, just a minimal implementation for
-	# this project
-	include(cmake/compat/cmake_path.cmake)
-endif ()
+mark_as_advanced(
+        SPGLIB_DEBUG
+        SPGLIB_WARNINGS
+        SPGLIB_COMPILATION_WARNING
+)
+
+#[=============================================================================[
+#                            Project configuration                            #
+]=============================================================================]
 
 # Include basic tools
 include(cmake/PackageCompsHelper.cmake)
 include(FetchContent)
-if (SPGLIB_INSTALL)
-	include(CMakePackageConfigHelpers)
-	if (UNIX)
-		include(GNUInstallDirs)
-	endif ()
-endif ()
+include(CMakePackageConfigHelpers)
+include(GNUInstallDirs)
 
 # Define basic parameters
 set(BUILD_SHARED_LIBS ${SPGLIB_SHARED_LIBS})
 if (BUILD_SHARED_LIBS)
-	set(Spglib_LIB_TYPE "shared")
+    set(Spglib_LIB_TYPE "shared")
 else ()
-	set(Spglib_LIB_TYPE "static")
-endif ()
-if (NOT CMAKE_Fortran_MODULE_DIRECTORY)
-	set(CMAKE_Fortran_MODULE_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR}/fortran_mods)
+    set(Spglib_LIB_TYPE "static")
 endif ()
 
 set(CMAKE_MACOSX_RPATH 1)
 # Windows setup
 if (WIN32)
-	# Make sure there is a .lib file to link to
-	set(CMAKE_WINDOWS_EXPORT_ALL_SYMBOLS ON)
-	# Add appropriate debug flags
-	set(CMAKE_MSVC_DEBUG_INFORMATION_FORMAT "$<$<CONFIG:Debug,RelWithDebInfo>:ProgramDatabase>")
-endif ()
-if (SPGLIB_WITH_Fortran)
-	enable_language(Fortran)
-endif ()
-if (SPGLIB_TEST_COVERAGE)
-	set(CMAKE_CXX_FLAGS "${CMAKE_CXX_FLAGS} --coverage")
-	set(CMAKE_C_FLAGS "${CMAKE_C_FLAGS} --coverage")
-	set(CMAKE_Fortran_FLAGS "${CMAKE_Fortran_FLAGS} --coverage -ftest-forall-temp")
+    # Add appropriate debug flags
+    set(CMAKE_MSVC_DEBUG_INFORMATION_FORMAT "$<$<CONFIG:Debug,RelWithDebInfo>:ProgramDatabase>")
 endif ()
 
 # Report configuration
 message(STATUS "Spglib:: Build type: ${CMAKE_BUILD_TYPE}")
 message(STATUS "Spglib:: Version ${PROJECT_VERSION_FULL}")
 
-#[==============================================================================================[
-#                                       External packages                                       #
-]==============================================================================================]
+#[=============================================================================[
+#                                Public targets                                #
+]=============================================================================]
+
+add_library(Spglib_symspg)
+add_library(Spglib::symspg ALIAS Spglib_symspg)
+
+#[=============================================================================[
+#                              External packages                              #
+]=============================================================================]
 
 # Include third-party libraries
 set(spglib_dependencies "")
 if (SPGLIB_USE_OMP)
-	find_package(OpenMP REQUIRED COMPONENTS C)
-endif ()
-if (SPGLIB_WITH_TESTS)
-	set(BUILD_GMOCK OFF)
-	set(INSTALL_GTEST OFF)
-	set(gtest_disable_pthreads ON)
-	FetchContent_Declare(GTest
-			GIT_REPOSITORY https://github.com/google/googletest
-			GIT_TAG v1.13.0
-			FIND_PACKAGE_ARGS
-	)
-	list(APPEND spglib_dependencies GTest)
-	find_package(Threads REQUIRED)
-endif ()
-if (SPGLIB_WITH_Python)
-	find_package(Python3 COMPONENTS REQUIRED Interpreter Development.Module NumPy)
+    find_package(OpenMP REQUIRED COMPONENTS C)
 endif ()
-FetchContent_MakeAvailable(${spglib_dependencies})
 
-#[==============================================================================================[
-#                                        Main definition                                        #
-]==============================================================================================]
+#[=============================================================================[
+#                               Main definition                               #
+]=============================================================================]
 
 # Main project
-add_library(Spglib_symspg)
 set_target_properties(Spglib_symspg PROPERTIES
-		VERSION ${PROJECT_VERSION}
-		SOVERSION ${PROJECT_VERSION_MAJOR}
-		EXPORT_NAME symspg
-		OUTPUT_NAME symspg)
-add_library(Spglib::symspg ALIAS Spglib_symspg)
+        VERSION ${PROJECT_VERSION}
+        SOVERSION ${PROJECT_VERSION_MAJOR}
+        EXPORT_NAME symspg
+        OUTPUT_NAME symspg
+)
 # Main definitions inside src
+add_subdirectory(include)
 add_subdirectory(src)
 
 # Bindings
-if (SPGLIB_WITH_Fortran)
-	add_subdirectory(fortran)
+if (NOT TARGET Spglib::fortran AND SPGLIB_WITH_Fortran)
+    add_subdirectory(fortran)
 endif ()
-if (SPGLIB_WITH_Python)
-	add_subdirectory(python)
+if (NOT TARGET Spglib::python AND SPGLIB_WITH_Python)
+    add_subdirectory(python)
 endif ()
 
 # Testing
 if (SPGLIB_WITH_TESTS)
-	enable_testing()
-	add_subdirectory(test)
+    enable_testing()
+    add_subdirectory(test)
 endif ()
 
-#[==============================================================================================[
-#                                       Install or Export                                       #
-]==============================================================================================]
+#[=============================================================================[
+#                              Install or Export                              #
+]=============================================================================]
+
 # Installation
-# TODO: Temporarily disable installing cmake files when using scikit-build-core
-#  Check how bundled cmake searches CMAKE_MODULE_DIR and add accordingly
-#  (use SKBUILD_PLATLIB_DIR for install root)
-if (NOT SKBUILD AND SPGLIB_INSTALL)
-	# pkg-config files
-	configure_file(cmake/spglib.pc.in spglib.pc @ONLY)
-	install(FILES ${CMAKE_CURRENT_BINARY_DIR}/spglib.pc
-			DESTINATION ${CMAKE_INSTALL_LIBDIR}/pkgconfig
-			COMPONENT Spglib_Development)
-
-	# cmake export files
-	write_basic_package_version_file(
-			${CMAKE_CURRENT_BINARY_DIR}/SpglibConfigVersion.cmake
-			VERSION ${PROJECT_VERSION}
-			COMPATIBILITY SameMajorVersion)
-	configure_package_config_file(
-			cmake/SpglibConfig.cmake.in
-			${CMAKE_CURRENT_BINARY_DIR}/SpglibConfig.cmake
-			INSTALL_DESTINATION ${CMAKE_INSTALL_LIBDIR}/cmake/Spglib)
-	install(FILES ${CMAKE_CURRENT_BINARY_DIR}/SpglibConfigVersion.cmake
-			${CMAKE_CURRENT_BINARY_DIR}/SpglibConfig.cmake
-			cmake/PackageCompsHelper.cmake
-			DESTINATION ${CMAKE_INSTALL_LIBDIR}/cmake/Spglib
-			COMPONENT Spglib_Development)
-	export_components(LIB_TYPE ${Spglib_LIB_TYPE})
+
+# Copy PackageCompsHelper to make it available for build import
+configure_file(cmake/PackageCompsHelper.cmake PackageCompsHelper.cmake COPYONLY)
+if (SPGLIB_INSTALL)
+    # pkg-config files
+    configure_file(cmake/spglib.pc.in spglib.pc @ONLY)
+    install(FILES ${CMAKE_CURRENT_BINARY_DIR}/spglib.pc
+            DESTINATION ${CMAKE_INSTALL_LIBDIR}/pkgconfig
+    )
+
+    # cmake export files
+    write_basic_package_version_file(
+            ${CMAKE_CURRENT_BINARY_DIR}/SpglibConfigVersion.cmake
+            VERSION ${PROJECT_VERSION}
+            COMPATIBILITY SameMajorVersion)
+    configure_package_config_file(
+            cmake/SpglibConfig.cmake.in
+            ${CMAKE_CURRENT_BINARY_DIR}/SpglibConfig.cmake
+            INSTALL_DESTINATION ${CMAKE_INSTALL_LIBDIR}/cmake/Spglib)
+    install(FILES ${CMAKE_CURRENT_BINARY_DIR}/SpglibConfigVersion.cmake
+            ${CMAKE_CURRENT_BINARY_DIR}/SpglibConfig.cmake
+            cmake/PackageCompsHelper.cmake
+            DESTINATION ${CMAKE_INSTALL_LIBDIR}/cmake/Spglib
+    )
+    export_components(LIB_TYPE ${Spglib_LIB_TYPE})
 endif ()
 
 # Make project available for FetchContent
-if(NOT PROJECT_IS_TOP_LEVEL)
-	# Set variables for FetchContent
-	# All variables have to be consistent with SpglibConfig.cmake
-	set(Spglib_Fortran ${SPGLIB_WITH_Fortran})
-	set(Spglib_Python ${SPGLIB_WITH_Python})
-	set(Spglib_OMP ${SPGLIB_USE_OMP})
-	# Propagate variables
-	if (CMAKE_VERSION VERSION_LESS 3.25)
-		# TODO: Remove when cmake 3.25 is commonly distributed
-		set(Spglib_VERSION ${Spglib_VERSION} PARENT_SCOPE)
-		set(Spglib_VERSION_MAJOR ${Spglib_VERSION_MAJOR} PARENT_SCOPE)
-		set(Spglib_VERSION_MINOR ${Spglib_VERSION_MINOR} PARENT_SCOPE)
-		set(Spglib_VERSION_PATCH ${Spglib_VERSION_PATCH} PARENT_SCOPE)
-		set(Spglib_VERSION_TWEAK ${Spglib_VERSION_TWEAK} PARENT_SCOPE)
-		set(Spglib_VERSION_FULL ${Spglib_VERSION_FULL} PARENT_SCOPE)
-		set(Spglib_COMMIT ${Spglib_COMMIT} PARENT_SCOPE)
-		set(Spglib_Fortran ${Spglib_Fortran} PARENT_SCOPE)
-		set(Spglib_Python ${Spglib_Python} PARENT_SCOPE)
-		set(Spglib_OMP ${Spglib_OMP} PARENT_SCOPE)
-		set(Spglib_LIB_TYPE ${Spglib_LIB_TYPE} PARENT_SCOPE)
-	else ()
-		return(PROPAGATE
-				Spglib_VERSION
-				Spglib_VERSION_MAJOR
-				Spglib_VERSION_MINOR
-				Spglib_VERSION_PATCH
-				Spglib_VERSION_TWEAK
-				Spglib_VERSION_FULL
-				Spglib_COMMIT
-				Spglib_Fortran
-				Spglib_Python
-				Spglib_OMP
-				Spglib_LIB_TYPE
-				)
-	endif ()
+if (NOT PROJECT_IS_TOP_LEVEL)
+    # Set variables for FetchContent
+    # All variables have to be consistent with SpglibConfig.cmake
+    set(Spglib_Fortran ${SPGLIB_WITH_Fortran})
+    set(Spglib_Python ${SPGLIB_WITH_Python})
+    set(Spglib_OMP ${SPGLIB_USE_OMP})
+    # Propagate variables
+    return(PROPAGATE
+            Spglib_VERSION
+            Spglib_VERSION_MAJOR
+            Spglib_VERSION_MINOR
+            Spglib_VERSION_PATCH
+            Spglib_VERSION_TWEAK
+            Spglib_VERSION_FULL
+            Spglib_COMMIT
+            Spglib_Fortran
+            Spglib_Python
+            Spglib_OMP
+            Spglib_LIB_TYPE
+    )
 endif ()
diff --git a/COPYING b/COPYING
index f22f39348..56cc35156 100644
--- a/COPYING
+++ b/COPYING
@@ -1,5 +1,4 @@
-Copyright (c) 2014, Atsushi Togo
-All rights reserved.
+Copyright (c) 2024, Spglib team
 
 Redistribution and use in source and binary forms, with or without
 modification, are permitted provided that the following conditions
diff --git a/ChangeLog.md b/ChangeLog.md
index 56cd5c034..91ff3a3ee 100644
--- a/ChangeLog.md
+++ b/ChangeLog.md
@@ -9,7 +9,149 @@ GitHub release pages and in the git history.
 
 <!-- SPHINX-START -->
 
-## \[Unreleased\]
+## [Unreleased]
+
+### Python API
+
+- Switched to using pybind11 for generating the python bindings
+
+### Fortran API
+
+- Expose `spg_get_spacegroup_type_from_symmetry`.
+
+Users can now analyse of a set of rotation and translation operations to find the Hall number and spacegroup data.
+
+## v2.6.0 (10 Mar. 2025)
+
+### Fortran API
+
+- Expose `spg_get_symmetry_from_database`.
+
+Users can now access the rotation and translation operations from the database, provided the Hall number.
+
+### Python API
+
+- Python package is now properly type annotated. Note that legacy `tuple` and `dict` interface still do not have
+  reliable type annotation. This will be revisited when refactoring the interface to datastructures.
+- Added runtime and annotation deprecations using `warnings.deprecated`
+
+### Main changes
+
+The python bindings are now linked to the C library at build time, see the Python changes for more details.
+
+### Python API
+
+- The PyPI wheel contains a bundled `libsymspg` library, and it *always* has priority through RPATH priority.
+- When building from source (repository or sdist) it will try to link to a system installed `spglib` and fallback to
+  the bundled version if it failed.
+
+## v2.5.0 (9 Jul. 2024)
+
+### Main changes
+
+Minimum supported python distribution is now 3.9. Numpy dependency now reflect the ABI compatibility of the wheels.
+
+We now provide proper class types with type-hints (using `dataclasses.dataclass`) for the output data structure.
+See the Python API section for details for the list of new classes and affected functions.
+
+For backward compatibility, the `dict`-like interface is still available, but it is planned to be removed:
+
+```python
+spgtype: SpaceGroupType | None = get_spacegroup_type(cell)
+assert spgtype is not None
+print(spgtype['number'])
+print(list(spgtype.items()))
+```
+
+However, we recommend using the `dataclass` interface:
+
+```python
+spgtype: SpaceGroupType | None = get_spacegroup_type(cell)
+assert spgtype is not None
+print(spgtype.number)
+
+# If you really need dictionary, ...
+from dataclasses import asdict
+print(asdict(spgtype))
+```
+
+### Fixes (magnetic space group)
+
+- [[#479]](https://github.com/spglib/spglib/pull/479) Fix to check internal primitive symmetry search to avoid SEGV
+
+### Python API
+
+- Raised minimum python requirements to 3.9
+- Added classes: `SpaceGroupType`, `MagneticSpaceGroupType`, `SpglibDataset`, and `SpglibMagneticDataset`
+- Added function: `get_magnetic_spacegroup_type_from_symmetry`
+- Changed functions: `get_spacegroup_type`, `get_spacegroup_type_from_symmetry`, `get_magnetic_spacegroup_type`,
+  and `get_magnetic_spacegroup_type_from_symmetry` now return the equivalent
+  `SpaceGroupType` or `MagneticSpaceGroupType` object
+- Changed functions: `get_symmetry_dataset` now returns the equivalent `SpglibDataset` object
+- Changed functions: `get_magnetic_symmetry_dataset` now returns the equivalent `SpglibMagneticDataset` object
+
+### C Interface
+
+- Fix a potential segmentation fault in `spacegroup.c:iterative_search_hall_number`
+
+## v2.4.0 (11 Apr. 2024)
+
+### Main Changes
+
+- Separated the CMake sub-projects to be buildable as standalone projects with pre-installed Spglib C library: test,
+  python, fortran
+- Bumped minimum CMake version to 3.20
+  (Note: previously the project was not tested for the minimum CMake version)
+- Migrated the example and package test to the ctest test-suite
+- Properly mark all deprecated functions where possible
+- Fix excessive debug/warning message prints
+- Debug and warning messages are controlled by:
+  - Environment variable `SPGLIB_DEBUG`: Define any value to enable printing of debug messages
+  - Environment variable `SPGLIB_WARNING`: Set to `OFF` to disable warning printing
+  - CMake option `SPGLIB_DEBUG`, `SPGLIB_WARNINGS`: Disable the compilation of these messages all-together
+- Expanded Python distribution to more MacOS variants, including MacOS-14 (M1)
+
+### C Interface
+
+- Mark deprecated api with `[[deprecated]]` and pre-C23 equivalents
+- Explicitly mark public API for export
+
+### Python API
+
+- Fixed the Python module build and installation in the pure CMake environment (without scikit-build-core)
+- Use importlib to search and load the bundled spglib C library
+- Support editable installs
+- [[#420]](https://github.com/spglib/spglib/pull/420) Raise `TypeError` when a given `cell` is invalid
+- [[#420]](https://github.com/spglib/spglib/pull/420) Add type annotation for `cell`
+
+### CI
+
+- [[#425]](https://github.com/spglib/spglib/pull/425) - Update to codecov v4
+- [[#402]](https://github.com/spglib/spglib/pull/402) - Bump artifact actions to v4
+- [[#402]](https://github.com/spglib/spglib/pull/402) - Build and inspect python sdist
+- [[#431]](https://github.com/spglib/spglib/pull/431) - Test CMake versions
+- [[#459]](https://github.com/spglib/spglib/pull/459) - Fix various CI issues
+- [[#459]](https://github.com/spglib/spglib/pull/459) - Building for MacOS 14 (M1)
+
+## v2.3.1 (10 Feb. 2024)
+
+### Fortran API
+
+- [[#421]](https://github.com/spglib/spglib/pull/421) - Allow importing Fortran API when library/consumer compilers differ
+- [[#421]](https://github.com/spglib/spglib/pull/421) - Fix building Fortran API from exported `spglib_f08.F90`
+
+### Fixes
+
+- [[#423]](https://github.com/spglib/spglib/pull/423) - Update DynamicVersion to v0.4.1. Fixes CMake build when git repository does not have a tag
+- [[#426]](https://github.com/spglib/spglib/pull/426) - Fix Windows installation path
+
+### CI
+
+- [[#422]](https://github.com/spglib/spglib/pull/422) - Update to ci-build-wheel v2.16
+
+### Documentation
+
+- [[#408]](https://github.com/spglib/spglib/pull/408) doc: Add homebrew and spack badges
 
 ## v2.3.0 (27 Jan. 2024)
 
@@ -22,12 +164,12 @@ GitHub release pages and in the git history.
 
 ### Fixes (layer group)
 
-- [\[#378\]](https://github.com/spglib/spglib/pull/378) - fix(database): add missing unique axis choices
-- [\[#379\]](https://github.com/spglib/spglib/pull/379) - fix #377 (symmetry): fix matrix pattern for layer groups
+- [[#378]](https://github.com/spglib/spglib/pull/378) - fix(database): add missing unique axis choices
+- [[#379]](https://github.com/spglib/spglib/pull/379) - fix #377 (symmetry): fix matrix pattern for layer groups
 
 ### Fixes (magnetic space group)
 
-- [\[#382\]](https://github.com/spglib/spglib/pull/382) - Fix comparison of translation parts in MSG type identification
+- [[#382]](https://github.com/spglib/spglib/pull/382) - Fix comparison of translation parts in MSG type identification
 
 ### CMake interface
 
@@ -39,8 +181,8 @@ GitHub release pages and in the git history.
 
 ### Python interface
 
-- [\[#376\]](https://github.com/spglib/spglib/pull/376) Dropped Python 3.7 support
-- [\[#386\]](https://github.com/spglib/spglib/pull/386) - Drop ASE Atoms-style input
+- [[#376]](https://github.com/spglib/spglib/pull/376) Dropped Python 3.7 support
+- [[#386]](https://github.com/spglib/spglib/pull/386) - Drop ASE Atoms-style input
 - Deprecating `get_version` in favor of `__version__` and `get_spg_version`
 - Added `spg_get_version`, `spg_get_version_full`, `spg_get_commit` to get the version/commit of the spglib C library
   that is being used by the binding
@@ -48,28 +190,28 @@ GitHub release pages and in the git history.
 
 ### Fortran interface
 
-- [\[#396\]](https://github.com/spglib/spglib/pull/396) - feat: Reorganize Fortran interface
+- [[#396]](https://github.com/spglib/spglib/pull/396) - feat: Reorganize Fortran interface
   - Added `spg_get_version`, `spg_get_version_full`, `spg_get_commit` to get the version/commit of the spglib C library
     that is being used by the binding
   - Added `version`, `version_full`, `commit` variables containing the version/commit of the Fortran bindings
 
 ### Documentation
 
-- [\[#361\]](https://github.com/spglib/spglib/pull/361) - ci: Add doc-test
-- [\[#387\]](https://github.com/spglib/spglib/pull/387) - Merge and migrate Python API documents into docstring
-- [\[#391\]](https://github.com/spglib/spglib/pull/391) - Fix quick for autodoc2 render plugin
-- [\[#401\]](https://github.com/spglib/spglib/pull/401) - fix: RTD build
+- [[#361]](https://github.com/spglib/spglib/pull/361) - ci: Add doc-test
+- [[#387]](https://github.com/spglib/spglib/pull/387) - Merge and migrate Python API documents into docstring
+- [[#391]](https://github.com/spglib/spglib/pull/391) - Fix quick for autodoc2 render plugin
+- [[#401]](https://github.com/spglib/spglib/pull/401) - fix: RTD build
 
 ### Refactoring
 
-- [\[#271\]](https://github.com/spglib/spglib/pull/271) - Fully dynamic version from git-tag
-- [\[#392\]](https://github.com/spglib/spglib/pull/392) - Replace linter and formatter with ruff and mypy
+- [[#271]](https://github.com/spglib/spglib/pull/271) - Fully dynamic version from git-tag
+- [[#392]](https://github.com/spglib/spglib/pull/392) - Replace linter and formatter with ruff and mypy
 
 ### CI
 
-- [\[#356\]](https://github.com/spglib/spglib/pull/356) - Use downstream tmt tests
-- [\[#362\]](https://github.com/spglib/spglib/pull/362) - ci: Reorganize CI
-- [\[#393\]](https://github.com/spglib/spglib/pull/393) - ci: Enable testing for Fedora 38
+- [[#356]](https://github.com/spglib/spglib/pull/356) - Use downstream tmt tests
+- [[#362]](https://github.com/spglib/spglib/pull/362) - ci: Reorganize CI
+- [[#393]](https://github.com/spglib/spglib/pull/393) - ci: Enable testing for Fedora 38
 
 ## v2.2.0 (6 Dec. 2023)
 
@@ -172,43 +314,43 @@ In addition, this minor release includes a range of improvements across document
 
 ### Documentation
 
-- [\[#369\]](https://github.com/spglib/spglib/pull/369) - Minor update of variable.md
-- [\[#355\]](https://github.com/spglib/spglib/pull/355) - Fix example wrong results in definition.md
-- [\[#343\]](https://github.com/spglib/spglib/pull/343) - Fix BNS number in API example
-- [\[#257\]](https://github.com/spglib/spglib/pull/257) - Improve release documentation
-- [\[#332\]](https://github.com/spglib/spglib/pull/332) - Clarify definition of primitive_lattice for MSG
+- [[#369]](https://github.com/spglib/spglib/pull/369) - Minor update of variable.md
+- [[#355]](https://github.com/spglib/spglib/pull/355) - Fix example wrong results in definition.md
+- [[#343]](https://github.com/spglib/spglib/pull/343) - Fix BNS number in API example
+- [[#257]](https://github.com/spglib/spglib/pull/257) - Improve release documentation
+- [[#332]](https://github.com/spglib/spglib/pull/332) - Clarify definition of primitive_lattice for MSG
 
 ### Fixes (crystallographic database)
 
-- [\[#367\]](https://github.com/spglib/spglib/pull/367) - Fix arithmetic crystal class for -6m2P and -62mP
-- [\[#360\]](https://github.com/spglib/spglib/pull/360) - Fix typo for arithmetic crystal class 6/mmmP
-- [\[#317\]](https://github.com/spglib/spglib/pull/317) - fix #155 refactor(database): standardize Hall symbols
+- [[#367]](https://github.com/spglib/spglib/pull/367) - Fix arithmetic crystal class for -6m2P and -62mP
+- [[#360]](https://github.com/spglib/spglib/pull/360) - Fix typo for arithmetic crystal class 6/mmmP
+- [[#317]](https://github.com/spglib/spglib/pull/317) - fix #155 refactor(database): standardize Hall symbols
 
 ### Fixes (magnetic space group)
 
-- [\[#371\]](https://github.com/spglib/spglib/pull/371) - Fix order of primitive basis for get_magnetic_symmetry
-- [\[#349\]](https://github.com/spglib/spglib/pull/349) - Check pointer to magnetic dataset before free
+- [[#371]](https://github.com/spglib/spglib/pull/371) - Fix order of primitive basis for get_magnetic_symmetry
+- [[#349]](https://github.com/spglib/spglib/pull/349) - Check pointer to magnetic dataset before free
 
 ### C codebase Refactoring
 
-- [\[#347\]](https://github.com/spglib/spglib/pull/347) - Minor simplification of trim_cell
-- [\[#339\]](https://github.com/spglib/spglib/pull/339) - Increase max attempts for reduced cells
+- [[#347]](https://github.com/spglib/spglib/pull/347) - Minor simplification of trim_cell
+- [[#339]](https://github.com/spglib/spglib/pull/339) - Increase max attempts for reduced cells
 
 ### Fortran interface
 
-- [\[#357\]](https://github.com/spglib/spglib/pull/357) - fix: Fortran pkg-config file
-- [\[#342\]](https://github.com/spglib/spglib/pull/342) - Tests for noncollinear case and spg_get_symmetry_with_site_tensors of fortran interface
-- [\[#337\]](https://github.com/spglib/spglib/pull/337) - Add Fortran interface and Fortran interface tests
-- [\[#333\]](https://github.com/spglib/spglib/pull/333) - Add magnetic dataset support in Fortran
+- [[#357]](https://github.com/spglib/spglib/pull/357) - fix: Fortran pkg-config file
+- [[#342]](https://github.com/spglib/spglib/pull/342) - Tests for noncollinear case and spg_get_symmetry_with_site_tensors of fortran interface
+- [[#337]](https://github.com/spglib/spglib/pull/337) - Add Fortran interface and Fortran interface tests
+- [[#333]](https://github.com/spglib/spglib/pull/333) - Add magnetic dataset support in Fortran
 
 ### Julia interface
 
-- [\[#341\]](https://github.com/spglib/spglib/pull/341) - fix: Julia packaging issues
-- [\[#340\]](https://github.com/spglib/spglib/pull/340) - Add "Julia interface" to interface.md
+- [[#341]](https://github.com/spglib/spglib/pull/341) - fix: Julia packaging issues
+- [[#340]](https://github.com/spglib/spglib/pull/340) - Add "Julia interface" to interface.md
 
 ### CI and releasing
 
-- [\[#358\]](https://github.com/spglib/spglib/pull/358) - fix: windows-ci
+- [[#358]](https://github.com/spglib/spglib/pull/358) - fix: windows-ci
 
 ## v2.1.0 (10 Sep. 2023)
 
@@ -216,95 +358,95 @@ This minor release includes a lot of improvements in build system and CI.
 
 ### Documentation and examples
 
-- [\[#242\]](https://github.com/spglib/spglib/pull/242) - Update examples in C and Fortran
-- [\[#245\]](https://github.com/spglib/spglib/pull/245) - Readthedocs
-- [\[#246\]](https://github.com/spglib/spglib/pull/246) - Clean up and documentation fix
-- [\[#253\]](https://github.com/spglib/spglib/pull/253) - Update documentation link
-- [\[#263\]](https://github.com/spglib/spglib/pull/263) - Redirect GitHub pages to Read the Docs
-- [\[#265\]](https://github.com/spglib/spglib/pull/265) - Clarify non-collinear magmoms in Python interface
-- [\[#283\]](https://github.com/spglib/spglib/pull/283) - Document behavior for type-II magnetic crystal structure
-- [\[#322\]](https://github.com/spglib/spglib/pull/322) - Add citation info
+- [[#242]](https://github.com/spglib/spglib/pull/242) - Update examples in C and Fortran
+- [[#245]](https://github.com/spglib/spglib/pull/245) - Readthedocs
+- [[#246]](https://github.com/spglib/spglib/pull/246) - Clean up and documentation fix
+- [[#253]](https://github.com/spglib/spglib/pull/253) - Update documentation link
+- [[#263]](https://github.com/spglib/spglib/pull/263) - Redirect GitHub pages to Read the Docs
+- [[#265]](https://github.com/spglib/spglib/pull/265) - Clarify non-collinear magmoms in Python interface
+- [[#283]](https://github.com/spglib/spglib/pull/283) - Document behavior for type-II magnetic crystal structure
+- [[#322]](https://github.com/spglib/spglib/pull/322) - Add citation info
 
 ### Fixes (layer group)
 
-- [\[#199\]](https://github.com/spglib/spglib/pull/199) - Fix a bug in layer groups.
-- [\[#201\]](https://github.com/spglib/spglib/pull/201) - Add layer group python interface
-- [\[#209\]](https://github.com/spglib/spglib/pull/209) - fix(layergroup): fix unique axis of monocli system
-- [\[#288\]](https://github.com/spglib/spglib/pull/288) - Initial refactor for layer group implementation
+- [[#199]](https://github.com/spglib/spglib/pull/199) - Fix a bug in layer groups.
+- [[#201]](https://github.com/spglib/spglib/pull/201) - Add layer group python interface
+- [[#209]](https://github.com/spglib/spglib/pull/209) - fix(layergroup): fix unique axis of monocli system
+- [[#288]](https://github.com/spglib/spglib/pull/288) - Initial refactor for layer group implementation
 
 ### Fixes (magnetic space group)
 
-- [\[#267\]](https://github.com/spglib/spglib/pull/267) - Validate type of MSG
+- [[#267]](https://github.com/spglib/spglib/pull/267) - Validate type of MSG
 
 ### C codebase Refactoring
 
-- [\[#223\]](https://github.com/spglib/spglib/pull/223) - Rename periodic_niggli_reduce to niggli_reduce_periodic
-- [\[#258\]](https://github.com/spglib/spglib/pull/258) - Change `SPGCONST` to `const`
-- [\[#278\]](https://github.com/spglib/spglib/pull/278) - Revive compiler warnings
-- [\[#281\]](https://github.com/spglib/spglib/pull/281) - Fix message and remove redundant lines
-- [\[#284\]](https://github.com/spglib/spglib/pull/284) - Ensure thread-safety
-- [\[#293\]](https://github.com/spglib/spglib/pull/293) - Refactor debug-warning rules
+- [[#223]](https://github.com/spglib/spglib/pull/223) - Rename periodic_niggli_reduce to niggli_reduce_periodic
+- [[#258]](https://github.com/spglib/spglib/pull/258) - Change `SPGCONST` to `const`
+- [[#278]](https://github.com/spglib/spglib/pull/278) - Revive compiler warnings
+- [[#281]](https://github.com/spglib/spglib/pull/281) - Fix message and remove redundant lines
+- [[#284]](https://github.com/spglib/spglib/pull/284) - Ensure thread-safety
+- [[#293]](https://github.com/spglib/spglib/pull/293) - Refactor debug-warning rules
 
 ### Fortran interface
 
-- [\[#216\]](https://github.com/spglib/spglib/pull/216) - Fortran spg get symmetry with site tensors
-- [\[#224\]](https://github.com/spglib/spglib/pull/224) - Change installation location of spglib_f08.mod
-- [\[#226\]](https://github.com/spglib/spglib/pull/226) - Add fortran tests and clean cmake
-- [\[#227\]](https://github.com/spglib/spglib/pull/227) - Quick fix: Fix fortran cmake target
-- [\[#230\]](https://github.com/spglib/spglib/pull/230) - Add fortran interface test
-- [\[#232\]](https://github.com/spglib/spglib/pull/232) - Add more fortran wrapper tests
+- [[#216]](https://github.com/spglib/spglib/pull/216) - Fortran spg get symmetry with site tensors
+- [[#224]](https://github.com/spglib/spglib/pull/224) - Change installation location of spglib_f08.mod
+- [[#226]](https://github.com/spglib/spglib/pull/226) - Add fortran tests and clean cmake
+- [[#227]](https://github.com/spglib/spglib/pull/227) - Quick fix: Fix fortran cmake target
+- [[#230]](https://github.com/spglib/spglib/pull/230) - Add fortran interface test
+- [[#232]](https://github.com/spglib/spglib/pull/232) - Add more fortran wrapper tests
 
 ### Build system improvement
 
-- [\[#210\]](https://github.com/spglib/spglib/pull/210) - Improve cmake build
-- [\[#215\]](https://github.com/spglib/spglib/pull/215) - Fix pre-commit
-- [\[#233\]](https://github.com/spglib/spglib/pull/233) - Cmake refactoring
-- [\[#260\]](https://github.com/spglib/spglib/pull/260) - Fix #191 again
-- [\[#266\]](https://github.com/spglib/spglib/pull/266) - Add rpm spec file
-- [\[#270\]](https://github.com/spglib/spglib/pull/270) - Fix codecov package dependency
-- [\[#272\]](https://github.com/spglib/spglib/pull/272) - Fedora packaging maintenance
-- [\[#274\]](https://github.com/spglib/spglib/pull/274) - \[Temp\] Disable intel toolchain
-- [\[#279\]](https://github.com/spglib/spglib/pull/279) - Various cmake cleanups
-- [\[#300\]](https://github.com/spglib/spglib/pull/300) - tests: Refactor testing framework
-- [\[#302\]](https://github.com/spglib/spglib/pull/302) - Silence C warning "arrays with different qualifiers"
-- [\[#304\]](https://github.com/spglib/spglib/pull/304) - Set C standard to C11
-- [\[#309\]](https://github.com/spglib/spglib/pull/309) - Add pytests to ctest
+- [[#210]](https://github.com/spglib/spglib/pull/210) - Improve cmake build
+- [[#215]](https://github.com/spglib/spglib/pull/215) - Fix pre-commit
+- [[#233]](https://github.com/spglib/spglib/pull/233) - Cmake refactoring
+- [[#260]](https://github.com/spglib/spglib/pull/260) - Fix #191 again
+- [[#266]](https://github.com/spglib/spglib/pull/266) - Add rpm spec file
+- [[#270]](https://github.com/spglib/spglib/pull/270) - Fix codecov package dependency
+- [[#272]](https://github.com/spglib/spglib/pull/272) - Fedora packaging maintenance
+- [[#274]](https://github.com/spglib/spglib/pull/274) - [Temp] Disable intel toolchain
+- [[#279]](https://github.com/spglib/spglib/pull/279) - Various cmake cleanups
+- [[#300]](https://github.com/spglib/spglib/pull/300) - tests: Refactor testing framework
+- [[#302]](https://github.com/spglib/spglib/pull/302) - Silence C warning "arrays with different qualifiers"
+- [[#304]](https://github.com/spglib/spglib/pull/304) - Set C standard to C11
+- [[#309]](https://github.com/spglib/spglib/pull/309) - Add pytests to ctest
 
 ### Python packaging improvement
 
-- [\[#203\]](https://github.com/spglib/spglib/pull/203) - Add setup.cfg for python interface
-- [\[#214\]](https://github.com/spglib/spglib/pull/214) - Temporary fix for scikit-build on macs
-- [\[#218\]](https://github.com/spglib/spglib/pull/218) - Move to `pyproject.toml` build
-- [\[#229\]](https://github.com/spglib/spglib/pull/229) - Minor fix of pyproject.toml
-- [\[#268\]](https://github.com/spglib/spglib/pull/268) - Refactor python optional dependencies
-- [\[#269\]](https://github.com/spglib/spglib/pull/269) - Python: fix packaging
+- [[#203]](https://github.com/spglib/spglib/pull/203) - Add setup.cfg for python interface
+- [[#214]](https://github.com/spglib/spglib/pull/214) - Temporary fix for scikit-build on macs
+- [[#218]](https://github.com/spglib/spglib/pull/218) - Move to `pyproject.toml` build
+- [[#229]](https://github.com/spglib/spglib/pull/229) - Minor fix of pyproject.toml
+- [[#268]](https://github.com/spglib/spglib/pull/268) - Refactor python optional dependencies
+- [[#269]](https://github.com/spglib/spglib/pull/269) - Python: fix packaging
 
 ### CI and releasing
 
-- [\[#241\]](https://github.com/spglib/spglib/pull/241) - Improvre pre-commit and github action
-- [\[#250\]](https://github.com/spglib/spglib/pull/250) - Use tag format for PyPi action
-- [\[#254\]](https://github.com/spglib/spglib/pull/254) - Include an autoreleaser
-- [\[#275\]](https://github.com/spglib/spglib/pull/275) - Change PyPI publishing to `Trusted publishing`
-- [\[#280\]](https://github.com/spglib/spglib/pull/280) - fix: Hotfix Fedora CI
-- [\[#285\]](https://github.com/spglib/spglib/pull/285) - ci: Use container with pre-installed toolchains
-- [\[#286\]](https://github.com/spglib/spglib/pull/286) - Add windows and macos CI
-- [\[#287\]](https://github.com/spglib/spglib/pull/287) - Refactor Github CI
-- [\[#294\]](https://github.com/spglib/spglib/pull/294) - ci: Silence codecov until all coverage tests are uploaded
-- [\[#306\]](https://github.com/spglib/spglib/pull/306) - ci: Add concurrency to GH actions
-- [\[#307\]](https://github.com/spglib/spglib/pull/307) - ci: Switch to native pip instead of conda
-- [\[#315\]](https://github.com/spglib/spglib/pull/315) - Various fixes
-- [\[#319\]](https://github.com/spglib/spglib/pull/319) - Fix python 3.12 CI
-- [\[#320\]](https://github.com/spglib/spglib/pull/320) - Fix target branch for packit
-- [\[#321\]](https://github.com/spglib/spglib/pull/321) - Fix: build wheel workflow
+- [[#241]](https://github.com/spglib/spglib/pull/241) - Improvre pre-commit and github action
+- [[#250]](https://github.com/spglib/spglib/pull/250) - Use tag format for PyPi action
+- [[#254]](https://github.com/spglib/spglib/pull/254) - Include an autoreleaser
+- [[#275]](https://github.com/spglib/spglib/pull/275) - Change PyPI publishing to `Trusted publishing`
+- [[#280]](https://github.com/spglib/spglib/pull/280) - fix: Hotfix Fedora CI
+- [[#285]](https://github.com/spglib/spglib/pull/285) - ci: Use container with pre-installed toolchains
+- [[#286]](https://github.com/spglib/spglib/pull/286) - Add windows and macos CI
+- [[#287]](https://github.com/spglib/spglib/pull/287) - Refactor Github CI
+- [[#294]](https://github.com/spglib/spglib/pull/294) - ci: Silence codecov until all coverage tests are uploaded
+- [[#306]](https://github.com/spglib/spglib/pull/306) - ci: Add concurrency to GH actions
+- [[#307]](https://github.com/spglib/spglib/pull/307) - ci: Switch to native pip instead of conda
+- [[#315]](https://github.com/spglib/spglib/pull/315) - Various fixes
+- [[#319]](https://github.com/spglib/spglib/pull/319) - Fix python 3.12 CI
+- [[#320]](https://github.com/spglib/spglib/pull/320) - Fix target branch for packit
+- [[#321]](https://github.com/spglib/spglib/pull/321) - Fix: build wheel workflow
 
 ### Misc
 
-- [\[#207\]](https://github.com/spglib/spglib/pull/207) - Add benchmark for `get_symmetry_dataset`
+- [[#207]](https://github.com/spglib/spglib/pull/207) - Add benchmark for `get_symmetry_dataset`
 
 ## V2.0.2 (6 Nov. 2022)
 
-- Fix segmentation fault in `spgms_get_symmetry_with_site_tensors` with high symprec [\[#195\]](https://github.com/spglib/spglib/pull/195)
-- Fix possible segmentation fault in `get_magnetic_dataset` with high symprec [\[#196\]](https://github.com/spglib/spglib/pull/196)
+- Fix segmentation fault in `spgms_get_symmetry_with_site_tensors` with high symprec [[#195]](https://github.com/spglib/spglib/pull/195)
+- Fix possible segmentation fault in `get_magnetic_dataset` with high symprec [[#196]](https://github.com/spglib/spglib/pull/196)
 
 ## V2.0.1 (31 Aug. 2022)
 
diff --git a/README.md b/README.md
index 7d9189840..f6edff8a0 100644
--- a/README.md
+++ b/README.md
@@ -12,6 +12,9 @@
 [![Conda Status][conda-badge]][conda-link]
 [![PyPI Status][pypi-badge]][pypi-link]
 [![Fedora Status][fedora-badge]][fedora-link]
+[![Homebrew Status][homebrew-badge]][homebrew-link]
+[![Spack Status][spack-badge]][spack-link]
+[![Vcpkg Status][vcpkg-badge]][vcpkg-link]
 
 [![PyPI Downloads][pypi-downloads]][pypi-link]
 [![Conda Downloads][conda-downloads]][conda-link]
@@ -148,15 +151,19 @@ See the [README](python/README.rst) in the python folder for more details
 
 If you use spglib in your research, please consider citing the following work:
 
-- [Atsushi Togo and Isao Tanaka, Spglib: a software library for crystal symmetry search, arXiv:1808.01590 (2018)](https://arxiv.org/abs/1808.01590)
+- [Atsushi Togo, Kohei Shinohara and Isao Tanaka, Spglib: a software library for crystal symmetry search, Sci. Technol. Adv. Mater., Meth. 4, 2384822-2384836 (2024)](https://www.tandfonline.com/doi/full/10.1080/27660400.2024.2384822) (open access)
 
 ```
-@misc{spglibv1,
-  Author = {Atsushi Togo and Isao Tanaka},
-  Title = {$\texttt{Spglib}$: a software library for crystal symmetry search},
-  Eprint = {arXiv:1808.01590},
-  howpublished = {\url{https://github.com/spglib/spglib}},
-  year = {2018}
+@article{spglib,
+  author = {Atsushi Togo, Kohei Shinohara and Isao Tanaka},
+  title = {Spglib: a software library for crystal symmetry search},
+  journal = {Sci. Technol. Adv. Mater., Meth.},
+  volume = {4},
+  number = {1},
+  pages = {2384822--2384836},
+  year = {2024},
+  doi = {10.1080/27660400.2024.2384822},
+  url = {https://doi.org/10.1080/27660400.2024.2384822},
 }
 ```
 
@@ -187,12 +194,12 @@ improvements. See [Contributing.md](Contributing.md) for more details.
 ## Documentation
 
 See [https://spglib.readthedocs.io/](https://spglib.readthedocs.io/) for further
-documentation. See the [doc documentation](doc/README.md) for more information on
+documentation. See the [documentation](docs/README.md) for more information on
 how to contribute to the documentation.
 
 [ci-badge]: https://github.com/spglib/spglib/actions/workflows/ci.yaml/badge.svg?branch=develop&event=push
 [ci-link]: https://github.com/spglib/spglib/actions/workflows/ci.yaml?query=branch%3Adevelop+event%3Apush
-[cmake-badge]: https://img.shields.io/badge/CMake-3.15-blue?logo=data:image/svg%2bxml;base64,PHN2ZyB4bWxucz0iaHR0cDovL3d3dy53My5vcmcvMjAwMC9zdmciIGRhdGEtbmFtZT0iTGF5ZXIgMiIgdmlld0JveD0iMCAwIDU0NS41IDU0NS45Ij48cGF0aCBkPSJNNTQ2IDUzNCAyODIgOWwzOSA0MzQgMjI1IDkxeiIgZGF0YS1uYW1lPSJyZWQgcmlnaHQiIHN0eWxlPSJmaWxsOiNmMzI3MzU7c3Ryb2tlLXdpZHRoOjAiLz48cGF0aCBkPSJNNTI1IDU0NiAxNzAgNDAzIDEgNTQ2aDUyNHoiIGRhdGEtbmFtZT0iZ3JlZW4gYm90dG9tIiBzdHlsZT0ic3Ryb2tlLXdpZHRoOjA7ZmlsbDojM2VhZTJiIi8+PHBhdGggZD0iTTI2MyAwIDAgNTIybDI4OC0yNDRMMjYzIDB6IiBkYXRhLW5hbWU9ImJsdWUgbGVmdCIgc3R5bGU9ImZpbGw6IzAwNjhjNztzdHJva2Utd2lkdGg6MCIvPjxwYXRoIGQ9Im0yOTEgMjk5LTEwNSA4OSAxMTcgNDgtMTItMTM3eiIgZGF0YS1uYW1lPSJncmF5IGNlbnRlciIgc3R5bGU9ImZpbGw6I2RjZTNlYztzdHJva2Utd2lkdGg6MCIvPjwvc3ZnPg==
+[cmake-badge]: https://img.shields.io/badge/CMake-3.25-blue?logo=data:image/svg%2bxml;base64,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
 [codecov-badge]: https://codecov.io/gh/spglib/spglib/graph/badge.svg?token=G91xAWu1JT
 [codecov-link]: https://codecov.io/gh/spglib/spglib
 [conda-badge]: https://img.shields.io/conda/vn/conda-forge/spglib
@@ -200,6 +207,8 @@ how to contribute to the documentation.
 [conda-link]: https://anaconda.org/conda-forge/spglib
 [fedora-badge]: https://img.shields.io/fedora/v/spglib
 [fedora-link]: https://src.fedoraproject.org/rpms/spglib
+[homebrew-badge]: https://img.shields.io/homebrew/v/spglib
+[homebrew-link]: https://formulae.brew.sh/formula/spglib
 [license-badge]: https://img.shields.io/github/license/spglib/spglib
 [pypi-badge]: https://img.shields.io/pypi/v/spglib
 [pypi-downloads]: https://img.shields.io/pypi/dm/spglib?label=pypi
@@ -209,3 +218,7 @@ how to contribute to the documentation.
 [release-link]: https://github.com/spglib/spglib/releases
 [rtd-badge]: https://img.shields.io/readthedocs/spglib
 [rtd-link]: https://spglib.readthedocs.io/en/latest/?badge=latest
+[spack-badge]: https://img.shields.io/spack/v/spglib
+[spack-link]: https://packages.spack.io/package.html?name=spglib
+[vcpkg-badge]: https://img.shields.io/vcpkg/v/spglib
+[vcpkg-link]: https://vcpkg.io/en/package/spglib
diff --git a/cmake/CMakePresets-CI.json b/cmake/CMakePresets-CI.json
index 618ed3586..0166930cf 100644
--- a/cmake/CMakePresets-CI.json
+++ b/cmake/CMakePresets-CI.json
@@ -22,7 +22,7 @@
         },
         "SPGLIB_WITH_Python": {
           "type": "BOOL",
-          "value": true
+          "value": false
         },
         "CMAKE_BUILD_TYPE": {
           "type": "STRING",
@@ -37,6 +37,23 @@
         "deprecated": true
       }
     },
+    {
+      "name": "ci-sanitizer",
+      "hidden": true,
+      "inherits": [
+        "ci-base"
+      ],
+      "cacheVariables": {
+        "SPGLIB_WITH_Python": {
+          "type": "BOOL",
+          "value": false
+        },
+        "SPGLIB_USE_SANITIZER": {
+          "type": "STRING",
+          "value": "$penv{SPGLIB_SANITIZER}"
+        }
+      }
+    },
     {
       "name": "ci-coverage",
       "displayName": "Configure preset for test coverage",
@@ -97,10 +114,6 @@
         "CMAKE_LINKER": {
           "type": "FILEPATH",
           "value": "ld"
-        },
-        "SPGLIB_USE_SANITIZER": {
-          "type": "STRING",
-          "value": "address"
         }
       }
     },
@@ -123,10 +136,6 @@
         "CMAKE_Fortran_COMPILER": {
           "type": "FILEPATH",
           "value": "ifx"
-        },
-        "SPGLIB_USE_SANITIZER": {
-          "type": "STRING",
-          "value": "address"
         }
       }
     },
@@ -153,10 +162,6 @@
         "CMAKE_LINKER": {
           "type": "FILEPATH",
           "value": "lld"
-        },
-        "SPGLIB_USE_SANITIZER": {
-          "type": "STRING",
-          "value": "address"
         }
       }
     },
@@ -179,14 +184,6 @@
         "SPGLIB_WITH_Fortran": {
           "type": "BOOL",
           "value": false
-        },
-        "SPGLIB_USE_SANITIZER": {
-          "type": "STRING",
-          "value": "address"
-        },
-        "SPGLIB_SHARED_LIBS": {
-          "type": "BOOL",
-          "value": false
         }
       }
     },
@@ -209,12 +206,24 @@
         "SPGLIB_WITH_Fortran": {
           "type": "BOOL",
           "value": false
-        },
-        "SPGLIB_USE_SANITIZER": {
-          "type": "STRING",
-          "value": "address"
         }
       }
+    },
+    {
+      "name": "gcc-ci-sanitizer",
+      "displayName": "GCC toolchain + sanitizer",
+      "inherits": [
+        "ci-sanitizer",
+        "gcc-ci"
+      ]
+    },
+    {
+      "name": "llvm-ci-sanitizer",
+      "displayName": "LLVM toolchain + sanitizer",
+      "inherits": [
+        "ci-sanitizer",
+        "llvm-ci"
+      ]
     }
   ],
   "buildPresets": [
@@ -273,6 +282,22 @@
         "ci-base"
       ],
       "configurePreset": "macos-ci"
+    },
+    {
+      "name": "gcc-ci-sanitizer",
+      "displayName": "GCC toolchain + sanitizer",
+      "inherits": [
+        "ci-base"
+      ],
+      "configurePreset": "gcc-ci-sanitizer"
+    },
+    {
+      "name": "llvm-ci-sanitizer",
+      "displayName": "LLVM toolchain + sanitizer",
+      "inherits": [
+        "ci-base"
+      ],
+      "configurePreset": "llvm-ci-sanitizer"
     }
   ],
   "testPresets": [
@@ -334,6 +359,22 @@
       ],
       "configurePreset": "macos-ci"
     },
+    {
+      "name": "gcc-ci-sanitizer",
+      "displayName": "GCC toolchain + sanitizer",
+      "inherits": [
+        "ci-base"
+      ],
+      "configurePreset": "gcc-ci-sanitizer"
+    },
+    {
+      "name": "llvm-ci-sanitizer",
+      "displayName": "LLVM toolchain + sanitizer",
+      "inherits": [
+        "ci-base"
+      ],
+      "configurePreset": "llvm-ci-sanitizer"
+    },
     {
       "name": "ci-coverage-unit_tests",
       "displayName": "Test preset for test coverage of unit tests",
@@ -462,6 +503,42 @@
         }
       ]
     },
+    {
+      "name": "gcc-ci-sanitizer",
+      "displayName": "CI test for GCC toolchain + sanitizer",
+      "steps": [
+        {
+          "type": "configure",
+          "name": "gcc-ci-sanitizer"
+        },
+        {
+          "type": "build",
+          "name": "gcc-ci-sanitizer"
+        },
+        {
+          "type": "test",
+          "name": "gcc-ci-sanitizer"
+        }
+      ]
+    },
+    {
+      "name": "llvm-ci-sanitizer",
+      "displayName": "CI test for LLVM toolchain + sanitizer",
+      "steps": [
+        {
+          "type": "configure",
+          "name": "llvm-ci-sanitizer"
+        },
+        {
+          "type": "build",
+          "name": "llvm-ci-sanitizer"
+        },
+        {
+          "type": "test",
+          "name": "llvm-ci-sanitizer"
+        }
+      ]
+    },
     {
       "name": "ci-coverage-unit_tests",
       "displayName": "Coverage tests for unit tests",
diff --git a/cmake/CMakePresets-defaults.json b/cmake/CMakePresets-defaults.json
index bfc642cf1..e4415bc20 100644
--- a/cmake/CMakePresets-defaults.json
+++ b/cmake/CMakePresets-defaults.json
@@ -9,6 +9,10 @@
         "CMAKE_BUILD_TYPE": {
           "type": "STRING",
           "value": "Release"
+        },
+        "CMAKE_MESSAGE_CONTEXT_SHOW": {
+          "type": "BOOL",
+          "value": true
         }
       }
     }
diff --git a/cmake/DynamicVersion.cmake b/cmake/DynamicVersion.cmake
index bf9274597..e63789741 100644
--- a/cmake/DynamicVersion.cmake
+++ b/cmake/DynamicVersion.cmake
@@ -1,4 +1,4 @@
-# Retrieved from https://github.com/LecrisUT/CMakeExtraUtils/blob/v0.4.0/cmake/DynamicVersion.cmake
+# Retrieved from https://github.com/LecrisUT/CMakeExtraUtils/blob/v0.4.1/cmake/DynamicVersion.cmake
 
 #[===[.md:
 # DynamicVersion
@@ -15,9 +15,9 @@ Helper module to get the project's version dynamically. Format is compatible wit
 include_guard()
 list(APPEND CMAKE_MESSAGE_CONTEXT DynamicVersion)
 if (POLICY CMP0140)
-	# Enable using return(PROPAGATE)
-	# TODO: Remove when cmake 3.25 is commonly distributed
-	cmake_policy(SET CMP0140 NEW)
+    # Enable using return(PROPAGATE)
+    # TODO: Remove when cmake 3.25 is commonly distributed
+    cmake_policy(SET CMP0140 NEW)
 endif ()
 
 #[==============================================================================================[
@@ -31,322 +31,322 @@ endif ()
 ]==============================================================================================]
 
 function(dynamic_version)
-	#[===[.md:
-	# dynamic_version
+    #[===[.md:
+    # dynamic_version
 
-	Configure project to use dynamic versioning
+    Configure project to use dynamic versioning
 
-	## Synopsis
-	```cmake
-	Main interface
-	  dynamic_version(PROJECT_PREFIX <prefix>)
-	  dynamic_version(PROJECT_PREFIX <prefix>
-	  	[OUTPUT_VERSION <var>] [OUTPUT_VERSION_FULL <var>]
-	  	[OUTPUT_DESCRIBE <var>] [OUTPUT_COMMIT <var>]
-	  	[OUTPUT_DISTANCE <var>] [OUTPUT_SHORT_HASH <var>]
-	  	[VERSION_FULL_MODE <string>]
-	  	[PROJECT_SOURCE <path>] [GIT_ARCHIVAL_FILE <file>]
-	  )
+    ## Synopsis
+    ```cmake
+    Main interface
+      dynamic_version(PROJECT_PREFIX <prefix>)
+      dynamic_version(PROJECT_PREFIX <prefix>
+          [OUTPUT_VERSION <var>] [OUTPUT_VERSION_FULL <var>]
+          [OUTPUT_DESCRIBE <var>] [OUTPUT_COMMIT <var>]
+          [OUTPUT_DISTANCE <var>] [OUTPUT_SHORT_HASH <var>]
+          [VERSION_FULL_MODE <string>]
+          [PROJECT_SOURCE <path>] [GIT_ARCHIVAL_FILE <file>]
+      )
 
-	Fallbacks
-	  dynamic_version(...
-	  	[ALLOW_FAILS] [FALLBACK_VERSION <version>] [FALLBACK_HASH <string>])
+    Fallbacks
+      dynamic_version(...
+          [ALLOW_FAILS] [FALLBACK_VERSION <version>] [FALLBACK_HASH <string>])
 
-	Additional configurations
-	  dynamic_version(...
-	  	[TMP_FOLDER <path>] [FALLBACK_VERSION <version>] [FALLBACK_HASH <string>])
-	```
-
-	## Options
-	`PROJECT_PREFIX`
-	  Prefix to be used for namespacing targets, typically ${PROJECT_NAME}
-
-	`OUTPUT_VERSION` [Default: PROJECT_VERSION]
-	  Variable where to save the calculated version
-
-	`OUTPUT_VERSION_FULL` [Default: PROJECT_VERSION_FULL]
-	  Variable where to save the full version in the format
-
-	`VERSION_FULL_MODE` [Default: DEV]
-	  Format of the `OUTPUT_VERSION_FULL`. Must be one of [`DEV`, `POST`]
-
-	`OUTPUT_DESCRIBE` [Default: GIT_DESCRIBE]
-	  Variable where to save the pure `git describe` output
-
-	`OUTPUT_COMMIT` [Default: GIT_COMMIT]
-	  Variable where to save the current git commit hash
-
-	`OUTPUT_DISTANCE` [Default: GIT_DISTANCE]
-	  Variable where to save the distance from git tag
-
-	`OUTPUT_SHORT_HASH` [Default: GIT_SHORT_HASH]
-	  Variable where to save the shortened git commit hash
-
-	`PROJECT_SOURCE` [Default: `${CMAKE_CURRENT_SOURCE_DIR}`]
-	  Location of the project source. Has to be either an extracted git archive or a git clone
-
-	`GIT_ARCHIVAL_FILE` [Default: `${PROJECT_SOURCE}/.git_archival.txt`]
-	  Location of `.git_archival.txt` file. See [pypa/setuptools_scm](https://github.com/pypa/setuptools_scm#git-archives)
-	  for more details
-
-	`FALLBACK_VERSION`
-	  Fallback version to be set if version cannot be dynamically determined. Implies `ALLOW_FAILS`
-
-	`FALLBACK_HASH`
-	  Fallback git hash to be used in `OUTPUT_COMMIT` if commit cannot be determined.
-	  If not defined target GitHash will not be created if project is not a git repo
-
-	`ALLOW_FAILS`
-	  Do not return with `FATAL_ERROR` if version cannot be dynamically determined. CMakeLists author is responsible
-	  for setting appropriate version if fails
-
-	### Additional configuration options
-
-	`TMP_FOLDER` [Default: `${CMAKE_CURRENT_BINARY_DIR}/tmp`]
-	  Temporary path to store `DynamicVersion`'s temporary files
-
-	`OUTPUT_FOLDER` [Default: `${CMAKE_CURRENT_BINARY_DIR}`]
-	  Path where to store generated files
-
-	## Targets
-	`${PROJECT_PREFIX}Version`
-	  Target that recalculates the dynamic version each time. See [](#Output-files) for using dependencies that only
-	  change when the actual commit/describe/version change.
-
-	`${PROJECT_PREFIX}GitHash`
-	  Target that recalculates the git hash each time.
-
-	## Output files
-	:::{note}
-	These files are updated only when the contents change. You can use them as dependencies for files generated from
-	<inv:cmake:cmake:command#command:configure_file>. See <inv:cmake:cmake:prop_sf#prop_sf:OBJECT_DEPENDS> for more
-	info on how to add file-level dependency
-	:::
-
-	`${OUTPUT_FOLDER}/.DynamicVersion.json`
-	  All computed data of `DynamicVersion`
-
-	`${OUTPUT_FOLDER}/.version`
-	  Computed version
-
-	`${OUTPUT_FOLDER}/.git_describe`
-	  Computed git describe
-
-	`${OUTPUT_FOLDER}/.git_commit`
-	  Current commit
-
-	## See also
-	- [pypa/setuptools_scm](https://github.com/pypa/setuptools_scm)
-
-	]===]
-
-	list(APPEND CMAKE_MESSAGE_CONTEXT dynamic_version)
-	set(ARGS_Options
-			ALLOW_FAILS
-	)
-	set(ARGS_OneValue
-			PROJECT_PREFIX
-			OUTPUT_VERSION
-			OUTPUT_VERSION_FULL
-			VERSION_FULL_MODE
-			OUTPUT_DESCRIBE
-			OUTPUT_COMMIT
-			OUTPUT_DISTANCE
-			OUTPUT_SHORT_HASH
-			PROJECT_SOURCE
-			GIT_ARCHIVAL_FILE
-			FALLBACK_VERSION
-			FALLBACK_HASH
-			TMP_FOLDER
-			OUTPUT_FOLDER
-	)
-	set(ARGS_MultiValue
-	)
-
-	cmake_parse_arguments(PARSE_ARGV 0 ARGS "${ARGS_Options}" "${ARGS_OneValue}" "${ARGS_MultiValue}")
-
-	set(DynamicVersion_ARGS)
-
-	# Set default values
-	if (NOT DEFINED ARGS_OUTPUT_VERSION)
-		set(ARGS_OUTPUT_VERSION PROJECT_VERSION)
-	endif ()
-	if (NOT DEFINED ARGS_OUTPUT_VERSION_FULL)
-		set(ARGS_OUTPUT_VERSION_FULL PROJECT_VERSION_FULL)
-	endif ()
-	if (NOT DEFINED ARGS_VERSION_FULL_MODE)
-		set(ARGS_VERSION_FULL_MODE DEV)
-	elseif (NOT ARGS_VERSION_FULL_MODE MATCHES "(DEV|POST)")
-		message(FATAL_ERROR "Unsupported VERSION_FULL_MODE = ${ARGS_VERSION_FULL_MODE}")
-	endif ()
-	if (NOT DEFINED ARGS_OUTPUT_DESCRIBE)
-		set(ARGS_OUTPUT_DESCRIBE GIT_DESCRIBE)
-	endif ()
-	if (NOT DEFINED ARGS_OUTPUT_COMMIT)
-		set(ARGS_OUTPUT_COMMIT GIT_COMMIT)
-	endif ()
-	if (NOT DEFINED ARGS_OUTPUT_DISTANCE)
-		set(ARGS_OUTPUT_DISTANCE GIT_DISTANCE)
-	endif ()
-	if (NOT DEFINED ARGS_OUTPUT_SHORT_HASH)
-		set(ARGS_OUTPUT_SHORT_HASH GIT_SHORT_HASH)
-	endif ()
-	if (NOT DEFINED ARGS_PROJECT_SOURCE)
-		set(ARGS_PROJECT_SOURCE ${CMAKE_CURRENT_SOURCE_DIR})
-	endif ()
-	if (NOT DEFINED ARGS_GIT_ARCHIVAL_FILE)
-		set(ARGS_GIT_ARCHIVAL_FILE ${ARGS_PROJECT_SOURCE}/.git_archival.txt)
-	endif ()
-	if (DEFINED ARGS_FALLBACK_VERSION OR ARGS_ALLOW_FAILS)
-		# If we have a fallback version or it is specified it is ok if this fails, don't make messages FATAL_ERROR
-		set(error_message_type AUTHOR_WARNING)
-	else ()
-		# Otherwise it should
-		set(error_message_type FATAL_ERROR)
-	endif ()
-	if (NOT ARGS_PROJECT_PREFIX)
-		message(AUTHOR_WARNING
-				"No PROJECT_PREFIX was given. Please provide one to avoid target name clashes"
-		)
-	elseif (NOT ARGS_PROJECT_PREFIX MATCHES ".*_$")
-		# Append an underscore _ to the prefix if not provided
-		message(AUTHOR_WARNING
-				"PROJECT_PREFIX did not contain an underscore, please add it for clarity"
-		)
-		set(ARGS_PROJECT_PREFIX ${ARGS_PROJECT_PREFIX}_)
-	endif ()
-	if (NOT DEFINED ARGS_TMP_FOLDER)
-		set(ARGS_TMP_FOLDER ${CMAKE_CURRENT_BINARY_DIR}/tmp)
-	endif ()
-	if (NOT DEFINED ARGS_OUTPUT_FOLDER)
-		set(ARGS_OUTPUT_FOLDER ${CMAKE_CURRENT_BINARY_DIR})
-	endif ()
-	if (ARGS_OUTPUT_FOLDER EQUAL ARGS_TMP_FOLDER)
-		message(FATAL_ERROR
-				"OUTPUT_FOLDER and TMP_FOLDER cannot point to the same path"
-		)
-	endif ()
-
-	list(APPEND DynamicVersion_ARGS
-			PROJECT_SOURCE ${ARGS_PROJECT_SOURCE}
-			GIT_ARCHIVAL_FILE ${ARGS_GIT_ARCHIVAL_FILE}
-			TMP_FOLDER ${ARGS_TMP_FOLDER}
-			VERSION_FULL_MODE ${ARGS_VERSION_FULL_MODE}
-	)
-	if (DEFINED ARGS_FALLBACK_VERSION)
-		list(APPEND DynamicVersion_ARGS
-				FALLBACK_VERSION ${ARGS_FALLBACK_VERSION})
-	endif ()
-	if (DEFINED ARGS_FALLBACK_HASH)
-		list(APPEND DynamicVersion_ARGS
-				FALLBACK_HASH ${ARGS_FALLBACK_HASH})
-	endif ()
-	if (ARGS_ALLOW_FAILS)
-		list(APPEND DynamicVersion_ARGS ALLOW_FAILS)
-	endif ()
-	# Normalize DynamicVersion_ARGS to be passed as string
-	list(JOIN DynamicVersion_ARGS "\\;" DynamicVersion_ARGS)
-
-	# Execute get_dynamic_version once to know the current configuration
-	execute_process(COMMAND ${CMAKE_COMMAND}
-			-DDynamicVersion_RUN:BOOL=True
-			# Note: DynamicVersion_ARGS cannot be escaped with ""
-			-DDynamicVersion_ARGS:STRING=${DynamicVersion_ARGS}
-			-P ${CMAKE_CURRENT_FUNCTION_LIST_FILE}
-			COMMAND_ERROR_IS_FATAL ANY)
-
-	# Copy all configured files
-	foreach (file IN ITEMS .DynamicVersion.json .version .git_describe .git_commit)
-		if (EXISTS ${ARGS_TMP_FOLDER}/${file})
-			if (CMAKE_VERSION VERSION_GREATER_EQUAL 3.21)
-				file(COPY_FILE ${ARGS_TMP_FOLDER}/${file} ${ARGS_OUTPUT_FOLDER}/${file})
-			else ()
-				file(COPY ${ARGS_TMP_FOLDER}/${file} DESTINATION ${ARGS_OUTPUT_FOLDER}/)
-			endif ()
-		endif ()
-	endforeach ()
-
-	# Check configuration state
-	file(READ ${ARGS_TMP_FOLDER}/.DynamicVersion.json data)
-	# failed, mode, and version are always set if get_dynamic_version did not exit with failure
-	string(JSON failed GET ${data} failed)
-	string(JSON ${ARGS_OUTPUT_VERSION} GET ${data} version)
-	string(JSON ${ARGS_OUTPUT_VERSION_FULL} GET ${data} version-full)
-	# Other outputs are optional, populate the variables if found
-	# These are populated if failed = false
-	string(JSON ${ARGS_OUTPUT_SHORT_HASH} ERROR_VARIABLE _ GET ${data} short-hash)
-	string(JSON ${ARGS_OUTPUT_DISTANCE} ERROR_VARIABLE _ GET ${data} distance)
-	# These may not be populated depending on mode
-	string(JSON ${ARGS_OUTPUT_COMMIT} ERROR_VARIABLE _ GET ${data} commit)
-	string(JSON ${ARGS_OUTPUT_DESCRIBE} ERROR_VARIABLE _ GET ${data} describe)
-
-	# Configure targets
-	if (failed)
-		# If configuration failed, create dummy targets
-		add_custom_target(${ARGS_PROJECT_PREFIX}Version
-				COMMAND ${CMAKE_COMMAND} -E true)
-		add_custom_target(${ARGS_PROJECT_PREFIX}GitHash
-				COMMAND ${CMAKE_COMMAND} -E true)
-	else ()
-		# Otherwise create the targets outputting to the appropriate files
-		add_custom_target(${ARGS_PROJECT_PREFIX}DynamicVersion ALL
-				BYPRODUCTS ${ARGS_TMP_FOLDER}/.DynamicVersion.json ${ARGS_TMP_FOLDER}/.git_describe ${ARGS_TMP_FOLDER}/.version
-				COMMAND ${CMAKE_COMMAND}
-				-DDynamicVersion_RUN:BOOL=True
-				# Note: For some reason DynamicVersion_ARGS needs "" here, but it doesn't in execute_process
-				-DDynamicVersion_ARGS:STRING="${DynamicVersion_ARGS}"
-				-P ${CMAKE_CURRENT_FUNCTION_LIST_FILE}
-				COMMAND ${CMAKE_COMMAND} -E copy_if_different ${ARGS_TMP_FOLDER}/.DynamicVersion.json ${ARGS_OUTPUT_FOLDER}/.DynamicVersion.json
-		)
-		set(extra_version_args)
-		# .git_describe might not be generated, e.g. if it's an sdist. Make it optional
-		if (EXISTS ${ARGS_OUTPUT_FOLDER}/.git_describe)
-			list(APPEND extra_version_args
-					COMMAND ${CMAKE_COMMAND} -E copy_if_different ${ARGS_TMP_FOLDER}/.git_describe ${ARGS_OUTPUT_FOLDER}/.git_describe
-			)
-		endif ()
-		add_custom_target(${ARGS_PROJECT_PREFIX}Version ALL
-				DEPENDS ${ARGS_PROJECT_PREFIX}DynamicVersion
-				COMMAND ${CMAKE_COMMAND} -E copy_if_different ${ARGS_TMP_FOLDER}/.version ${ARGS_OUTPUT_FOLDER}/.version
-				${extra_version_args}
-		)
-		# .git_commit might not exist, make the target a no-op in that case
-		if (NOT EXISTS ${ARGS_OUTPUT_FOLDER}/.git_commit)
-			add_custom_target(${ARGS_PROJECT_PREFIX}GitHash
-					COMMAND ${CMAKE_COMMAND} -E true)
-		else ()
-			add_custom_target(${ARGS_PROJECT_PREFIX}GitHash
-					DEPENDS ${ARGS_PROJECT_PREFIX}DynamicVersion
-					COMMAND ${CMAKE_COMMAND} -E copy_if_different ${ARGS_TMP_FOLDER}/.git_commit ${ARGS_OUTPUT_FOLDER}/.git_commit
-			)
-		endif ()
-	endif ()
-
-	# This ensures that the project is reconfigured (at least at second run) whenever the version changes
-	set_property(DIRECTORY ${CMAKE_CURRENT_SOURCE_DIR} APPEND
-			PROPERTY CMAKE_CONFIGURE_DEPENDS ${ARGS_OUTPUT_FOLDER}/.version)
-
-	message(VERBOSE
-			"Calculated version = ${${ARGS_OUTPUT_VERSION}}"
-	)
-
-	if (CMAKE_VERSION VERSION_LESS 3.25)
-		# TODO: Remove when cmake 3.25 is commonly distributed
-		set(${ARGS_OUTPUT_DESCRIBE} ${${ARGS_OUTPUT_DESCRIBE}} PARENT_SCOPE)
-		set(${ARGS_OUTPUT_VERSION} ${${ARGS_OUTPUT_VERSION}} PARENT_SCOPE)
-		set(${ARGS_OUTPUT_VERSION_FULL} ${${ARGS_OUTPUT_VERSION_FULL}} PARENT_SCOPE)
-		set(${ARGS_OUTPUT_COMMIT} ${${ARGS_OUTPUT_COMMIT}} PARENT_SCOPE)
-		set(${ARGS_OUTPUT_DISTANCE} ${${ARGS_OUTPUT_DISTANCE}} PARENT_SCOPE)
-		set(${ARGS_OUTPUT_SHORT_HASH} ${${ARGS_OUTPUT_SHORT_HASH}} PARENT_SCOPE)
-	endif ()
-	return(PROPAGATE
-			${ARGS_OUTPUT_DESCRIBE}
-			${ARGS_OUTPUT_VERSION}
-			${ARGS_OUTPUT_VERSION_FULL}
-			${ARGS_OUTPUT_COMMIT}
-			${ARGS_OUTPUT_DISTANCE}
-			${ARGS_OUTPUT_SHORT_HASH}
-	)
+    Additional configurations
+      dynamic_version(...
+          [TMP_FOLDER <path>] [FALLBACK_VERSION <version>] [FALLBACK_HASH <string>])
+    ```
+
+    ## Options
+    `PROJECT_PREFIX`
+      Prefix to be used for namespacing targets, typically ${PROJECT_NAME}
+
+    `OUTPUT_VERSION` [Default: PROJECT_VERSION]
+      Variable where to save the calculated version
+
+    `OUTPUT_VERSION_FULL` [Default: PROJECT_VERSION_FULL]
+      Variable where to save the full version in the format
+
+    `VERSION_FULL_MODE` [Default: DEV]
+      Format of the `OUTPUT_VERSION_FULL`. Must be one of [`DEV`, `POST`]
+
+    `OUTPUT_DESCRIBE` [Default: GIT_DESCRIBE]
+      Variable where to save the pure `git describe` output
+
+    `OUTPUT_COMMIT` [Default: GIT_COMMIT]
+      Variable where to save the current git commit hash
+
+    `OUTPUT_DISTANCE` [Default: GIT_DISTANCE]
+      Variable where to save the distance from git tag
+
+    `OUTPUT_SHORT_HASH` [Default: GIT_SHORT_HASH]
+      Variable where to save the shortened git commit hash
+
+    `PROJECT_SOURCE` [Default: `${CMAKE_CURRENT_SOURCE_DIR}`]
+      Location of the project source. Has to be either an extracted git archive or a git clone
+
+    `GIT_ARCHIVAL_FILE` [Default: `${PROJECT_SOURCE}/.git_archival.txt`]
+      Location of `.git_archival.txt` file. See [pypa/setuptools_scm](https://github.com/pypa/setuptools_scm#git-archives)
+      for more details
+
+    `FALLBACK_VERSION`
+      Fallback version to be set if version cannot be dynamically determined. Implies `ALLOW_FAILS`
+
+    `FALLBACK_HASH`
+      Fallback git hash to be used in `OUTPUT_COMMIT` if commit cannot be determined.
+      If not defined target GitHash will not be created if project is not a git repo
+
+    `ALLOW_FAILS`
+      Do not return with `FATAL_ERROR` if version cannot be dynamically determined. CMakeLists author is responsible
+      for setting appropriate version if fails
+
+    ### Additional configuration options
+
+    `TMP_FOLDER` [Default: `${CMAKE_CURRENT_BINARY_DIR}/tmp`]
+      Temporary path to store `DynamicVersion`'s temporary files
+
+    `OUTPUT_FOLDER` [Default: `${CMAKE_CURRENT_BINARY_DIR}`]
+      Path where to store generated files
+
+    ## Targets
+    `${PROJECT_PREFIX}Version`
+      Target that recalculates the dynamic version each time. See [](#Output-files) for using dependencies that only
+      change when the actual commit/describe/version change.
+
+    `${PROJECT_PREFIX}GitHash`
+      Target that recalculates the git hash each time.
+
+    ## Output files
+    :::{note}
+    These files are updated only when the contents change. You can use them as dependencies for files generated from
+    <inv:cmake:cmake:command#command:configure_file>. See <inv:cmake:cmake:prop_sf#prop_sf:OBJECT_DEPENDS> for more
+    info on how to add file-level dependency
+    :::
+
+    `${OUTPUT_FOLDER}/.DynamicVersion.json`
+      All computed data of `DynamicVersion`
+
+    `${OUTPUT_FOLDER}/.version`
+      Computed version
+
+    `${OUTPUT_FOLDER}/.git_describe`
+      Computed git describe
+
+    `${OUTPUT_FOLDER}/.git_commit`
+      Current commit
+
+    ## See also
+    - [pypa/setuptools_scm](https://github.com/pypa/setuptools_scm)
+
+    ]===]
+
+    list(APPEND CMAKE_MESSAGE_CONTEXT dynamic_version)
+    set(ARGS_Options
+            ALLOW_FAILS
+    )
+    set(ARGS_OneValue
+            PROJECT_PREFIX
+            OUTPUT_VERSION
+            OUTPUT_VERSION_FULL
+            VERSION_FULL_MODE
+            OUTPUT_DESCRIBE
+            OUTPUT_COMMIT
+            OUTPUT_DISTANCE
+            OUTPUT_SHORT_HASH
+            PROJECT_SOURCE
+            GIT_ARCHIVAL_FILE
+            FALLBACK_VERSION
+            FALLBACK_HASH
+            TMP_FOLDER
+            OUTPUT_FOLDER
+    )
+    set(ARGS_MultiValue
+    )
+
+    cmake_parse_arguments(PARSE_ARGV 0 ARGS "${ARGS_Options}" "${ARGS_OneValue}" "${ARGS_MultiValue}")
+
+    set(DynamicVersion_ARGS)
+
+    # Set default values
+    if (NOT DEFINED ARGS_OUTPUT_VERSION)
+        set(ARGS_OUTPUT_VERSION PROJECT_VERSION)
+    endif ()
+    if (NOT DEFINED ARGS_OUTPUT_VERSION_FULL)
+        set(ARGS_OUTPUT_VERSION_FULL PROJECT_VERSION_FULL)
+    endif ()
+    if (NOT DEFINED ARGS_VERSION_FULL_MODE)
+        set(ARGS_VERSION_FULL_MODE DEV)
+    elseif (NOT ARGS_VERSION_FULL_MODE MATCHES "(DEV|POST)")
+        message(FATAL_ERROR "Unsupported VERSION_FULL_MODE = ${ARGS_VERSION_FULL_MODE}")
+    endif ()
+    if (NOT DEFINED ARGS_OUTPUT_DESCRIBE)
+        set(ARGS_OUTPUT_DESCRIBE GIT_DESCRIBE)
+    endif ()
+    if (NOT DEFINED ARGS_OUTPUT_COMMIT)
+        set(ARGS_OUTPUT_COMMIT GIT_COMMIT)
+    endif ()
+    if (NOT DEFINED ARGS_OUTPUT_DISTANCE)
+        set(ARGS_OUTPUT_DISTANCE GIT_DISTANCE)
+    endif ()
+    if (NOT DEFINED ARGS_OUTPUT_SHORT_HASH)
+        set(ARGS_OUTPUT_SHORT_HASH GIT_SHORT_HASH)
+    endif ()
+    if (NOT DEFINED ARGS_PROJECT_SOURCE)
+        set(ARGS_PROJECT_SOURCE ${CMAKE_CURRENT_SOURCE_DIR})
+    endif ()
+    if (NOT DEFINED ARGS_GIT_ARCHIVAL_FILE)
+        set(ARGS_GIT_ARCHIVAL_FILE ${ARGS_PROJECT_SOURCE}/.git_archival.txt)
+    endif ()
+    if (DEFINED ARGS_FALLBACK_VERSION OR ARGS_ALLOW_FAILS)
+        # If we have a fallback version or it is specified it is ok if this fails, don't make messages FATAL_ERROR
+        set(error_message_type AUTHOR_WARNING)
+    else ()
+        # Otherwise it should
+        set(error_message_type FATAL_ERROR)
+    endif ()
+    if (NOT ARGS_PROJECT_PREFIX)
+        message(AUTHOR_WARNING
+                "No PROJECT_PREFIX was given. Please provide one to avoid target name clashes"
+        )
+    elseif (NOT ARGS_PROJECT_PREFIX MATCHES ".*_$")
+        # Append an underscore _ to the prefix if not provided
+        message(AUTHOR_WARNING
+                "PROJECT_PREFIX did not contain an underscore, please add it for clarity"
+        )
+        set(ARGS_PROJECT_PREFIX ${ARGS_PROJECT_PREFIX}_)
+    endif ()
+    if (NOT DEFINED ARGS_TMP_FOLDER)
+        set(ARGS_TMP_FOLDER ${CMAKE_CURRENT_BINARY_DIR}/tmp)
+    endif ()
+    if (NOT DEFINED ARGS_OUTPUT_FOLDER)
+        set(ARGS_OUTPUT_FOLDER ${CMAKE_CURRENT_BINARY_DIR})
+    endif ()
+    if (ARGS_OUTPUT_FOLDER EQUAL ARGS_TMP_FOLDER)
+        message(FATAL_ERROR
+                "OUTPUT_FOLDER and TMP_FOLDER cannot point to the same path"
+        )
+    endif ()
+
+    list(APPEND DynamicVersion_ARGS
+            PROJECT_SOURCE ${ARGS_PROJECT_SOURCE}
+            GIT_ARCHIVAL_FILE ${ARGS_GIT_ARCHIVAL_FILE}
+            TMP_FOLDER ${ARGS_TMP_FOLDER}
+            VERSION_FULL_MODE ${ARGS_VERSION_FULL_MODE}
+    )
+    if (DEFINED ARGS_FALLBACK_VERSION)
+        list(APPEND DynamicVersion_ARGS
+                FALLBACK_VERSION ${ARGS_FALLBACK_VERSION})
+    endif ()
+    if (DEFINED ARGS_FALLBACK_HASH)
+        list(APPEND DynamicVersion_ARGS
+                FALLBACK_HASH ${ARGS_FALLBACK_HASH})
+    endif ()
+    if (ARGS_ALLOW_FAILS)
+        list(APPEND DynamicVersion_ARGS ALLOW_FAILS)
+    endif ()
+    # Normalize DynamicVersion_ARGS to be passed as string
+    list(JOIN DynamicVersion_ARGS "\\;" DynamicVersion_ARGS)
+
+    # Execute get_dynamic_version once to know the current configuration
+    execute_process(COMMAND ${CMAKE_COMMAND}
+            -DDynamicVersion_RUN:BOOL=True
+            # Note: DynamicVersion_ARGS cannot be escaped with ""
+            -DDynamicVersion_ARGS:STRING=${DynamicVersion_ARGS}
+            -P ${CMAKE_CURRENT_FUNCTION_LIST_FILE}
+            COMMAND_ERROR_IS_FATAL ANY)
+
+    # Copy all configured files
+    foreach (file IN ITEMS .DynamicVersion.json .version .git_describe .git_commit)
+        if (EXISTS ${ARGS_TMP_FOLDER}/${file})
+            if (CMAKE_VERSION VERSION_GREATER_EQUAL 3.21)
+                file(COPY_FILE ${ARGS_TMP_FOLDER}/${file} ${ARGS_OUTPUT_FOLDER}/${file})
+            else ()
+                file(COPY ${ARGS_TMP_FOLDER}/${file} DESTINATION ${ARGS_OUTPUT_FOLDER}/)
+            endif ()
+        endif ()
+    endforeach ()
+
+    # Check configuration state
+    file(READ ${ARGS_TMP_FOLDER}/.DynamicVersion.json data)
+    # failed, mode, and version are always set if get_dynamic_version did not exit with failure
+    string(JSON failed GET ${data} failed)
+    string(JSON ${ARGS_OUTPUT_VERSION} GET ${data} version)
+    string(JSON ${ARGS_OUTPUT_VERSION_FULL} GET ${data} version-full)
+    # Other outputs are optional, populate the variables if found
+    # These are populated if failed = false
+    string(JSON ${ARGS_OUTPUT_SHORT_HASH} ERROR_VARIABLE _ GET ${data} short-hash)
+    string(JSON ${ARGS_OUTPUT_DISTANCE} ERROR_VARIABLE _ GET ${data} distance)
+    # These may not be populated depending on mode
+    string(JSON ${ARGS_OUTPUT_COMMIT} ERROR_VARIABLE _ GET ${data} commit)
+    string(JSON ${ARGS_OUTPUT_DESCRIBE} ERROR_VARIABLE _ GET ${data} describe)
+
+    # Configure targets
+    if (failed)
+        # If configuration failed, create dummy targets
+        add_custom_target(${ARGS_PROJECT_PREFIX}Version
+                COMMAND ${CMAKE_COMMAND} -E true)
+        add_custom_target(${ARGS_PROJECT_PREFIX}GitHash
+                COMMAND ${CMAKE_COMMAND} -E true)
+    else ()
+        # Otherwise create the targets outputting to the appropriate files
+        add_custom_target(${ARGS_PROJECT_PREFIX}DynamicVersion ALL
+                BYPRODUCTS ${ARGS_TMP_FOLDER}/.DynamicVersion.json ${ARGS_TMP_FOLDER}/.git_describe ${ARGS_TMP_FOLDER}/.version
+                COMMAND ${CMAKE_COMMAND}
+                -DDynamicVersion_RUN:BOOL=True
+                # Note: For some reason DynamicVersion_ARGS needs "" here, but it doesn't in execute_process
+                -DDynamicVersion_ARGS:STRING="${DynamicVersion_ARGS}"
+                -P ${CMAKE_CURRENT_FUNCTION_LIST_FILE}
+                COMMAND ${CMAKE_COMMAND} -E copy_if_different ${ARGS_TMP_FOLDER}/.DynamicVersion.json ${ARGS_OUTPUT_FOLDER}/.DynamicVersion.json
+        )
+        set(extra_version_args)
+        # .git_describe might not be generated, e.g. if it's an sdist. Make it optional
+        if (EXISTS ${ARGS_OUTPUT_FOLDER}/.git_describe)
+            list(APPEND extra_version_args
+                    COMMAND ${CMAKE_COMMAND} -E copy_if_different ${ARGS_TMP_FOLDER}/.git_describe ${ARGS_OUTPUT_FOLDER}/.git_describe
+            )
+        endif ()
+        add_custom_target(${ARGS_PROJECT_PREFIX}Version ALL
+                DEPENDS ${ARGS_PROJECT_PREFIX}DynamicVersion
+                COMMAND ${CMAKE_COMMAND} -E copy_if_different ${ARGS_TMP_FOLDER}/.version ${ARGS_OUTPUT_FOLDER}/.version
+                ${extra_version_args}
+        )
+        # .git_commit might not exist, make the target a no-op in that case
+        if (NOT EXISTS ${ARGS_OUTPUT_FOLDER}/.git_commit)
+            add_custom_target(${ARGS_PROJECT_PREFIX}GitHash
+                    COMMAND ${CMAKE_COMMAND} -E true)
+        else ()
+            add_custom_target(${ARGS_PROJECT_PREFIX}GitHash
+                    DEPENDS ${ARGS_PROJECT_PREFIX}DynamicVersion
+                    COMMAND ${CMAKE_COMMAND} -E copy_if_different ${ARGS_TMP_FOLDER}/.git_commit ${ARGS_OUTPUT_FOLDER}/.git_commit
+            )
+        endif ()
+    endif ()
+
+    # This ensures that the project is reconfigured (at least at second run) whenever the version changes
+    set_property(DIRECTORY ${CMAKE_CURRENT_SOURCE_DIR} APPEND
+            PROPERTY CMAKE_CONFIGURE_DEPENDS ${ARGS_OUTPUT_FOLDER}/.version)
+
+    message(VERBOSE
+            "Calculated version = ${${ARGS_OUTPUT_VERSION}}"
+    )
+
+    if (CMAKE_VERSION VERSION_LESS 3.25)
+        # TODO: Remove when cmake 3.25 is commonly distributed
+        set(${ARGS_OUTPUT_DESCRIBE} ${${ARGS_OUTPUT_DESCRIBE}} PARENT_SCOPE)
+        set(${ARGS_OUTPUT_VERSION} ${${ARGS_OUTPUT_VERSION}} PARENT_SCOPE)
+        set(${ARGS_OUTPUT_VERSION_FULL} ${${ARGS_OUTPUT_VERSION_FULL}} PARENT_SCOPE)
+        set(${ARGS_OUTPUT_COMMIT} ${${ARGS_OUTPUT_COMMIT}} PARENT_SCOPE)
+        set(${ARGS_OUTPUT_DISTANCE} ${${ARGS_OUTPUT_DISTANCE}} PARENT_SCOPE)
+        set(${ARGS_OUTPUT_SHORT_HASH} ${${ARGS_OUTPUT_SHORT_HASH}} PARENT_SCOPE)
+    endif ()
+    return(PROPAGATE
+            ${ARGS_OUTPUT_DESCRIBE}
+            ${ARGS_OUTPUT_VERSION}
+            ${ARGS_OUTPUT_VERSION_FULL}
+            ${ARGS_OUTPUT_COMMIT}
+            ${ARGS_OUTPUT_DISTANCE}
+            ${ARGS_OUTPUT_SHORT_HASH}
+    )
 endfunction()
 
 
@@ -355,285 +355,301 @@ endfunction()
 ]==============================================================================================]
 
 function(get_dynamic_version)
-	#[===[.md:
-	# get_dynamic_version
-
-	Internal function that is called to calculate the dynamic version. This function is called by the
-	`${PROJECT_PREFIX}DynamicVersion` targets generated by {command}`dynamic_version`.
-
-	In a nutshell, the `DynamicVersion.cmake` is executed with the variable `DynamicVersion_RUN` set to true.
-
-	## Synopsis
-	```cmake
-	  get_dynamic_version(PROJECT_SOURCE <path> GIT_ARCHIVAL_FILE <file>
-	  	TMP_FOLDER <path> VERSION_FULL_MODE <string>
-	  	[FALLBACK_VERSION <version>] [FALLBACK_HASH <string>]
-	  )
-	```
-
-	## Options
-	See {command}`dynamic_version` for details
-
-	## See also
-	- [pypa/setuptools_scm](https://github.com/pypa/setuptools_scm)
-
-	]===]
-
-	list(APPEND CMAKE_MESSAGE_CONTEXT get_dynamic_version)
-	set(ARGS_Options
-			ALLOW_FAILS
-	)
-	set(ARGS_OneValue
-			PROJECT_SOURCE
-			VERSION_FULL_MODE
-			GIT_ARCHIVAL_FILE
-			FALLBACK_VERSION
-			FALLBACK_HASH
-			TMP_FOLDER
-	)
-	set(ARGS_MultiValue
-	)
-
-	cmake_parse_arguments(PARSE_ARGV 0 ARGS "${ARGS_Options}" "${ARGS_OneValue}" "${ARGS_MultiValue}")
-
-	if (DEFINED ARGS_FALLBACK_VERSION OR ARGS_ALLOW_FAILS)
-		# If we have a fallback version or it is specified it is ok if this fails, don't make messages FATAL_ERROR
-		set(error_message_type AUTHOR_WARNING)
-	else ()
-		# Otherwise it should fail
-		set(error_message_type FATAL_ERROR)
-	endif ()
-
-	set(data "{}")
-	# Default set
-	string(JSON data SET ${data} failed true)
-	if (ARGS_ALLOW_FAILS)
-		string(JSON data SET ${data} allow-fails true)
-	else ()
-		string(JSON data SET ${data} allow-fails false)
-	endif ()
-
-	# Set fallback values
-	if (DEFINED ARGS_FALLBACK_VERSION)
-		string(JSON data SET
-				${data} version \"${ARGS_FALLBACK_VERSION}\")
-		string(JSON data SET
-				${data} version-full \"${ARGS_FALLBACK_VERSION}\")
-		file(WRITE ${ARGS_TMP_FOLDER}/.version ${ARGS_FALLBACK_VERSION})
-	endif ()
-	if (DEFINED ARGS_FALLBACK_HASH)
-		string(JSON data SET
-				${data} commit \"${ARGS_FALLBACK_HASH}\")
-		file(WRITE ${ARGS_TMP_FOLDER}/.git_commit ${ARGS_FALLBACK_HASH})
-	endif ()
-
-	file(WRITE ${ARGS_TMP_FOLDER}/.DynamicVersion.json ${data})
-
-	# Check git_archival.txt file is present and properly written
-	if (NOT EXISTS ${ARGS_GIT_ARCHIVAL_FILE})
-		# If git_archival.txt is missing, project is ill-formed
-		message(${error_message_type}
-				"Missing file .git_archival.txt\n"
-				"  .git_archival.txt: ${ARGS_GIT_ARCHIVAL_FILE}"
-		)
-		return()
-	endif ()
-	file(STRINGS ${ARGS_GIT_ARCHIVAL_FILE} describe-name
-			REGEX "^describe-name:.*")
-	if (NOT describe-name)
-		# If git_archival.txt does not contain the field "describe-name:", it is ill-formed
-		message(${error_message_type}
-				"Missing string \"describe-name\" in .git_archival.txt\n"
-				"  .git_archival.txt: ${ARGS_GIT_ARCHIVAL_FILE}"
-		)
-		return()
-	endif ()
-
-	# Try to get the version statically, and if it fails, get it from VCS
-	if (EXISTS ${ARGS_PROJECT_SOURCE}/PKG-INFO)
-		# Case1: Python sdist archive. Get everything from PKG-INFO file
-		set(mode pkg-info)
-		file(STRINGS ${ARGS_PROJECT_SOURCE}/PKG-INFO version
-				REGEX "^Version:[ ]?(([0-9\\.]+)([a-zA-Z0-9]*)?(\\.(dev|post)([0-9]+)\\+g([a-f0-9]+))?)$")
-		# Cannot use Regex match from here, need to run string(REGEX MATCH) again
-		# https://gitlab.kitware.com/cmake/cmake/-/issues/23770
-		string(REGEX MATCH "^Version:[ ]?(([0-9\\.]+)([a-zA-Z0-9]*)?(\\.(dev|post)([0-9]+)\\+g([a-f0-9]+))?)$" version "${version}")
-		# Regex match groups: https://regex101.com/r/G4Ox4X/5
-		# 1: Full version string
-		# 2: Version string
-		# 3: Version suffix (e.g. rc, alpha, etc.)
-		# 4: Development suffix
-		# 5: dev/post
-		# 6: git distance
-		# 7: short_hash
-		set(version-full ${CMAKE_MATCH_1})
-		set(version ${CMAKE_MATCH_2})
-		set(version-suffix ${CMAKE_MATCH_3})
-		if (CMAKE_MATCH_4)
-			set(distance ${CMAKE_MATCH_6})
-			set(short-hash ${CMAKE_MATCH_7})
-			string(JSON data SET
-					${data} dev-type \"${CMAKE_MATCH_5}\")
-		else ()
-			set(distance 0)
-		endif ()
-		message(DEBUG "Found version in PKG-INFO")
-	elseif (describe-name MATCHES "^describe-name:[ ]?(v?([0-9\\.]+)(-?[a-zA-z0-9]*)?(-([0-9]+)-g([a-f0-9]+))?)$")
-		# Case2: Git archive. Get everything from git_archival.txt file
-		set(mode git-archive)
-		# Regex match groups: https://regex101.com/r/osVZpm/4
-		# 1: Git describe
-		# 2: Version string
-		# 3: Version suffix (e.g. rc, alpha, etc.)
-		# 4: Development suffix
-		# 5: git distance
-		# 6: short_hash
-		set(describe ${CMAKE_MATCH_1})
-		set(version ${CMAKE_MATCH_2})
-		set(version-suffix ${CMAKE_MATCH_3})
-		if (CMAKE_MATCH_4)
-			set(distance ${CMAKE_MATCH_5})
-			set(short-hash ${CMAKE_MATCH_6})
-		else ()
-			set(distance 0)
-		endif ()
-		# Get commit hash
-		file(STRINGS ${ARGS_GIT_ARCHIVAL_FILE} node
-				REGEX "^node:[ ]?(.*)")
-		# Cannot use Regex match from here, need to run string(REGEX MATCH) again
-		# https://gitlab.kitware.com/cmake/cmake/-/issues/23770
-		string(REGEX MATCH "^node:[ ]?(.*)" node "${node}")
-		set(commit ${CMAKE_MATCH_1})
-		message(DEBUG "Found version in git-archival.txt")
-	else ()
-		# Default: Git repository. Call git commands
-		set(mode git)
-		find_package(Git REQUIRED)
-		# Test if project is a git repository
-		execute_process(COMMAND ${GIT_EXECUTABLE} status
-				WORKING_DIRECTORY ${ARGS_PROJECT_SOURCE}
-				RESULT_VARIABLE git_status_result
-				OUTPUT_QUIET)
-		if (NOT git_status_result EQUAL 0)
-			message(${error_message_type}
-					"Project source is neither a git repository nor a git archive:\n"
-					"  Source: ${ARGS_PROJECT_SOURCE}"
-			)
-			return()
-		endif ()
-		# Get version and describe-name
-		execute_process(COMMAND ${GIT_EXECUTABLE} describe --tags --long --match=?[0-9.]*
-				WORKING_DIRECTORY ${ARGS_PROJECT_SOURCE}
-				OUTPUT_VARIABLE describe-name
-				OUTPUT_STRIP_TRAILING_WHITESPACE
-				COMMAND_ERROR_IS_FATAL ANY)
-		# Match any part containing digits and periods (strips out rc and so on)
-		if (NOT describe-name MATCHES "^(v?([0-9\\.]+)(-?[a-zA-z0-9]*)?(-([0-9]+)-g([a-f0-9]+))?)$")
-			message(${error_message_type}
-					"Version tag is ill-formatted\n"
-					"  Describe-name: ${describe-name}"
-			)
-			return()
-		endif ()
-		# Regex match groups: https://regex101.com/r/GIfYI1/2
-		# 1: Git describe
-		# 2: Version string
-		# 3: Version suffix (e.g. rc, alpha, etc.)
-		# 4: Development suffix
-		# 5: git distance
-		# 6: short_hash
-		set(describe ${CMAKE_MATCH_1})
-		set(version ${CMAKE_MATCH_2})
-		set(version-suffix ${CMAKE_MATCH_3})
-		if (CMAKE_MATCH_4)
-			set(distance ${CMAKE_MATCH_5})
-			set(short-hash ${CMAKE_MATCH_6})
-		else ()
-			set(distance 0)
-		endif ()
-		# Get commit hash
-		execute_process(COMMAND ${GIT_EXECUTABLE} rev-parse HEAD
-				WORKING_DIRECTORY ${ARGS_PROJECT_SOURCE}
-				OUTPUT_VARIABLE commit
-				OUTPUT_STRIP_TRAILING_WHITESPACE
-				COMMAND_ERROR_IS_FATAL ANY)
-		message(DEBUG "Found version git repo")
-	endif ()
-
-	# Construct the version_full if it was not already provided
-	if (NOT version-full)
-		string(REGEX REPLACE "[-_]" "" version-suffix-sanitized "${version-suffix}")
-		if (distance EQUAL 0)
-			# If the distance is 0, just use the original tag version with sanitized suffix
-			set(version-full "${version}${version-suffix-sanitized}")
-		else ()
-			# Otherwise construct it according to VERSION_FULL_MODE
-			if (ARGS_VERSION_FULL_MODE STREQUAL DEV)
-				# In DEV mode, we bump the last digit of the version. If this is in version-suffix, like `-rcX`, then
-				# this must be bumped instead
-				if (version-suffix-sanitized MATCHES "([a-zA-Z]*)([0-9]+)")
-					math(EXPR bumped_number "${CMAKE_MATCH_2} + 1")
-					set(version-suffix-sanitized "${CMAKE_MATCH_1}${bumped_number}")
-				elseif (version MATCHES "([0-9\\.]*\\.)([0-9]+)")
-					math(EXPR bumped_number "${CMAKE_MATCH_2} + 1")
-					set(version "${CMAKE_MATCH_1}${bumped_number}")
-				else ()
-					message(FATAL_ERROR "Assert False: version = ${version}")
-				endif ()
-				set(version-full "${version}${version-suffix-sanitized}.dev${distance}+g${short-hash}")
-			elseif (ARGS_VERSION_FULL_MODE STREQUAL POST)
-				set(version-full "${version}${version-suffix-sanitized}.post${distance}+g${short-hash}")
-			else ()
-				message(FATAL_ERROR "Assert False: VERSION_FULL_MODE = ${ARGS_VERSION_FULL_MODE}")
-			endif ()
-		endif ()
-	endif ()
-
-	# Construct the JSON data
-	string(JSON data SET ${data}
-			mode \"${mode}\"
-	)
-	string(JSON data SET ${data}
-			version \"${version}\"
-	)
-	file(WRITE ${ARGS_TMP_FOLDER}/.version ${version})
-	string(JSON data SET ${data}
-			version-full \"${version-full}\"
-	)
-	if (describe)
-		string(JSON data SET ${data}
-				describe \"${describe}\"
-		)
-		file(WRITE ${ARGS_TMP_FOLDER}/.git_describe ${describe})
-	endif ()
-	if (commit)
-		string(JSON data SET ${data}
-				commit \"${commit}\"
-		)
-		file(WRITE ${ARGS_TMP_FOLDER}/.git_commit ${commit})
-	endif ()
-	set(JSON data SET ${data}
-			version-full \"${version-full}\"
-	)
-	string(JSON data SET ${data}
-			version-suffix \"${version-suffix}\"
-	)
-	string(JSON data SET ${data}
-			distance ${distance}
-	)
-	if (short-hash)
-		string(JSON data SET ${data}
-				short-hash \"${short-hash}\"
-		)
-	endif ()
-
-	# Mark success and output results
-	string(JSON data SET ${data} failed false)
-	message(DEBUG
-			"Computed data:\n"
-			"  data = ${data}"
-	)
-	file(WRITE ${ARGS_TMP_FOLDER}/.DynamicVersion.json ${data})
+    #[===[.md:
+    # get_dynamic_version
+
+    Internal function that is called to calculate the dynamic version. This function is called by the
+    `${PROJECT_PREFIX}DynamicVersion` targets generated by {command}`dynamic_version`.
+
+    In a nutshell, the `DynamicVersion.cmake` is executed with the variable `DynamicVersion_RUN` set to true.
+
+    ## Synopsis
+    ```cmake
+      get_dynamic_version(PROJECT_SOURCE <path> GIT_ARCHIVAL_FILE <file>
+          TMP_FOLDER <path> VERSION_FULL_MODE <string>
+          [FALLBACK_VERSION <version>] [FALLBACK_HASH <string>]
+      )
+    ```
+
+    ## Options
+    See {command}`dynamic_version` for details
+
+    ## See also
+    - [pypa/setuptools_scm](https://github.com/pypa/setuptools_scm)
+
+    ]===]
+
+    list(APPEND CMAKE_MESSAGE_CONTEXT get_dynamic_version)
+    set(ARGS_Options
+            ALLOW_FAILS
+    )
+    set(ARGS_OneValue
+            PROJECT_SOURCE
+            VERSION_FULL_MODE
+            GIT_ARCHIVAL_FILE
+            FALLBACK_VERSION
+            FALLBACK_HASH
+            TMP_FOLDER
+    )
+    set(ARGS_MultiValue
+    )
+
+    cmake_parse_arguments(PARSE_ARGV 0 ARGS "${ARGS_Options}" "${ARGS_OneValue}" "${ARGS_MultiValue}")
+
+    if (DEFINED ARGS_FALLBACK_VERSION OR ARGS_ALLOW_FAILS)
+        # If we have a fallback version or it is specified it is ok if this fails, don't make messages FATAL_ERROR
+        set(error_message_type AUTHOR_WARNING)
+    else ()
+        # Otherwise it should fail
+        set(error_message_type FATAL_ERROR)
+    endif ()
+
+    set(data "{}")
+    # Default set
+    string(JSON data SET ${data} failed true)
+    if (ARGS_ALLOW_FAILS)
+        string(JSON data SET ${data} allow-fails true)
+    else ()
+        string(JSON data SET ${data} allow-fails false)
+    endif ()
+
+    # Set fallback values
+    if (DEFINED ARGS_FALLBACK_VERSION)
+        string(JSON data SET
+                ${data} version \"${ARGS_FALLBACK_VERSION}\")
+        string(JSON data SET
+                ${data} version-full \"${ARGS_FALLBACK_VERSION}\")
+        file(WRITE ${ARGS_TMP_FOLDER}/.version ${ARGS_FALLBACK_VERSION})
+    endif ()
+    if (DEFINED ARGS_FALLBACK_HASH)
+        string(JSON data SET
+                ${data} commit \"${ARGS_FALLBACK_HASH}\")
+        file(WRITE ${ARGS_TMP_FOLDER}/.git_commit ${ARGS_FALLBACK_HASH})
+    endif ()
+
+    file(WRITE ${ARGS_TMP_FOLDER}/.DynamicVersion.json ${data})
+
+    # Check git_archival.txt file is present and properly written
+    if (NOT EXISTS ${ARGS_GIT_ARCHIVAL_FILE})
+        # If git_archival.txt is missing, project is ill-formed
+        message(${error_message_type}
+                "Missing file .git_archival.txt\n"
+                "  .git_archival.txt: ${ARGS_GIT_ARCHIVAL_FILE}"
+        )
+        return()
+    endif ()
+    file(STRINGS ${ARGS_GIT_ARCHIVAL_FILE} describe-name
+            REGEX "^describe-name:.*")
+    if (NOT describe-name)
+        # If git_archival.txt does not contain the field "describe-name:", it is ill-formed
+        message(${error_message_type}
+                "Missing string \"describe-name\" in .git_archival.txt\n"
+                "  .git_archival.txt: ${ARGS_GIT_ARCHIVAL_FILE}"
+        )
+        return()
+    endif ()
+
+    # Try to get the version statically, and if it fails, get it from VCS
+    if (EXISTS ${ARGS_PROJECT_SOURCE}/PKG-INFO)
+        # Case1: Python sdist archive. Get everything from PKG-INFO file
+        set(mode pkg-info)
+        file(STRINGS ${ARGS_PROJECT_SOURCE}/PKG-INFO version
+                REGEX "^Version:[ ]?(([0-9\\.]+)([a-zA-Z0-9]*)?(\\.(dev|post)([0-9]+)\\+g([a-f0-9]+))?)$")
+        # Cannot use Regex match from here, need to run string(REGEX MATCH) again
+        # https://gitlab.kitware.com/cmake/cmake/-/issues/23770
+        string(REGEX MATCH "^Version:[ ]?(([0-9\\.]+)([a-zA-Z0-9]*)?(\\.(dev|post)([0-9]+)\\+g([a-f0-9]+))?)$" version "${version}")
+        # Regex match groups: https://regex101.com/r/G4Ox4X/5
+        # 1: Full version string
+        # 2: Version string
+        # 3: Version suffix (e.g. rc, alpha, etc.)
+        # 4: Development suffix
+        # 5: dev/post
+        # 6: git distance
+        # 7: short_hash
+        set(version-full ${CMAKE_MATCH_1})
+        set(version ${CMAKE_MATCH_2})
+        set(version-suffix ${CMAKE_MATCH_3})
+        if (CMAKE_MATCH_4)
+            set(distance ${CMAKE_MATCH_6})
+            set(short-hash ${CMAKE_MATCH_7})
+            string(JSON data SET
+                    ${data} dev-type \"${CMAKE_MATCH_5}\")
+        else ()
+            set(distance 0)
+        endif ()
+        message(DEBUG "Found version in PKG-INFO")
+    elseif (describe-name MATCHES "^describe-name:[ ]?(v?([0-9\\.]+)(-?[a-zA-z0-9]*)?(-([0-9]+)-g([a-f0-9]+))?)$")
+        # Case2: Git archive. Get everything from git_archival.txt file
+        set(mode git-archive)
+        # Regex match groups: https://regex101.com/r/osVZpm/4
+        # 1: Git describe
+        # 2: Version string
+        # 3: Version suffix (e.g. rc, alpha, etc.)
+        # 4: Development suffix
+        # 5: git distance
+        # 6: short_hash
+        set(describe ${CMAKE_MATCH_1})
+        set(version ${CMAKE_MATCH_2})
+        set(version-suffix ${CMAKE_MATCH_3})
+        if (CMAKE_MATCH_4)
+            set(distance ${CMAKE_MATCH_5})
+            set(short-hash ${CMAKE_MATCH_6})
+        else ()
+            set(distance 0)
+        endif ()
+        # Get commit hash
+        file(STRINGS ${ARGS_GIT_ARCHIVAL_FILE} node
+                REGEX "^node:[ ]?(.*)")
+        # Cannot use Regex match from here, need to run string(REGEX MATCH) again
+        # https://gitlab.kitware.com/cmake/cmake/-/issues/23770
+        string(REGEX MATCH "^node:[ ]?(.*)" node "${node}")
+        set(commit ${CMAKE_MATCH_1})
+        message(DEBUG "Found version in git-archival.txt")
+    else ()
+        # Default: Git repository. Call git commands
+        set(mode git)
+        find_package(Git REQUIRED)
+        # Test if project is a git repository
+        execute_process(COMMAND ${GIT_EXECUTABLE} status
+                WORKING_DIRECTORY ${ARGS_PROJECT_SOURCE}
+                RESULT_VARIABLE git_status_result
+                OUTPUT_QUIET)
+        if (NOT git_status_result EQUAL 0)
+            message(${error_message_type}
+                    "Project source is neither a git repository nor a git archive:\n"
+                    "  Source: ${ARGS_PROJECT_SOURCE}"
+            )
+            return()
+        endif ()
+        # Get version and describe-name
+        execute_process(COMMAND ${GIT_EXECUTABLE} describe --tags --long --match=?[0-9.]*
+                WORKING_DIRECTORY ${ARGS_PROJECT_SOURCE}
+                OUTPUT_VARIABLE describe-name
+                OUTPUT_STRIP_TRAILING_WHITESPACE
+                RESULT_VARIABLE git_describe_result
+        )
+        if (NOT git_status_result EQUAL 0)
+            message(${error_message_type}
+                    "Git describe failed:\n"
+                    "  Source: ${ARGS_PROJECT_SOURCE}"
+            )
+            return()
+        endif ()
+        # Match any part containing digits and periods (strips out rc and so on)
+        if (NOT describe-name MATCHES "^(v?([0-9\\.]+)(-?[a-zA-z0-9]*)?(-([0-9]+)-g([a-f0-9]+))?)$")
+            message(${error_message_type}
+                    "Version tag is ill-formatted\n"
+                    "  Describe-name: ${describe-name}"
+            )
+            return()
+        endif ()
+        # Regex match groups: https://regex101.com/r/GIfYI1/2
+        # 1: Git describe
+        # 2: Version string
+        # 3: Version suffix (e.g. rc, alpha, etc.)
+        # 4: Development suffix
+        # 5: git distance
+        # 6: short_hash
+        set(describe ${CMAKE_MATCH_1})
+        set(version ${CMAKE_MATCH_2})
+        set(version-suffix ${CMAKE_MATCH_3})
+        if (CMAKE_MATCH_4)
+            set(distance ${CMAKE_MATCH_5})
+            set(short-hash ${CMAKE_MATCH_6})
+        else ()
+            set(distance 0)
+        endif ()
+        # Get commit hash
+        execute_process(COMMAND ${GIT_EXECUTABLE} rev-parse HEAD
+                WORKING_DIRECTORY ${ARGS_PROJECT_SOURCE}
+                OUTPUT_VARIABLE commit
+                OUTPUT_STRIP_TRAILING_WHITESPACE
+                RESULT_VARIABLE git_rev_parser_result
+        )
+        if (NOT git_rev_parser_result EQUAL 0)
+            message(${error_message_type}
+                    "Could not get current git commit:\n"
+                    "  Source: ${ARGS_PROJECT_SOURCE}"
+            )
+            return()
+        endif ()
+        message(DEBUG "Found version git repo")
+    endif ()
+
+    # Construct the version_full if it was not already provided
+    if (NOT version-full)
+        string(REGEX REPLACE "[-_]" "" version-suffix-sanitized "${version-suffix}")
+        if (distance EQUAL 0)
+            # If the distance is 0, just use the original tag version with sanitized suffix
+            set(version-full "${version}${version-suffix-sanitized}")
+        else ()
+            # Otherwise construct it according to VERSION_FULL_MODE
+            if (ARGS_VERSION_FULL_MODE STREQUAL DEV)
+                # In DEV mode, we bump the last digit of the version. If this is in version-suffix, like `-rcX`, then
+                # this must be bumped instead
+                if (version-suffix-sanitized MATCHES "([a-zA-Z]*)([0-9]+)")
+                    math(EXPR bumped_number "${CMAKE_MATCH_2} + 1")
+                    set(version-suffix-sanitized "${CMAKE_MATCH_1}${bumped_number}")
+                elseif (version MATCHES "([0-9\\.]*\\.)([0-9]+)")
+                    math(EXPR bumped_number "${CMAKE_MATCH_2} + 1")
+                    set(version "${CMAKE_MATCH_1}${bumped_number}")
+                else ()
+                    message(FATAL_ERROR "Assert False: version = ${version}")
+                endif ()
+                set(version-full "${version}${version-suffix-sanitized}.dev${distance}+g${short-hash}")
+            elseif (ARGS_VERSION_FULL_MODE STREQUAL POST)
+                set(version-full "${version}${version-suffix-sanitized}.post${distance}+g${short-hash}")
+            else ()
+                message(FATAL_ERROR "Assert False: VERSION_FULL_MODE = ${ARGS_VERSION_FULL_MODE}")
+            endif ()
+        endif ()
+    endif ()
+
+    # Construct the JSON data
+    string(JSON data SET ${data}
+            mode \"${mode}\"
+    )
+    string(JSON data SET ${data}
+            version \"${version}\"
+    )
+    file(WRITE ${ARGS_TMP_FOLDER}/.version ${version})
+    string(JSON data SET ${data}
+            version-full \"${version-full}\"
+    )
+    if (describe)
+        string(JSON data SET ${data}
+                describe \"${describe}\"
+        )
+        file(WRITE ${ARGS_TMP_FOLDER}/.git_describe ${describe})
+    endif ()
+    if (commit)
+        string(JSON data SET ${data}
+                commit \"${commit}\"
+        )
+        file(WRITE ${ARGS_TMP_FOLDER}/.git_commit ${commit})
+    endif ()
+    set(JSON data SET ${data}
+            version-full \"${version-full}\"
+    )
+    string(JSON data SET ${data}
+            version-suffix \"${version-suffix}\"
+    )
+    string(JSON data SET ${data}
+            distance ${distance}
+    )
+    if (short-hash)
+        string(JSON data SET ${data}
+                short-hash \"${short-hash}\"
+        )
+    endif ()
+
+    # Mark success and output results
+    string(JSON data SET ${data} failed false)
+    message(DEBUG
+            "Computed data:\n"
+            "  data = ${data}"
+    )
+    file(WRITE ${ARGS_TMP_FOLDER}/.DynamicVersion.json ${data})
 endfunction()
 
 
@@ -650,12 +666,12 @@ endfunction()
 
 # Logic to run get_dynamic_version() by running this script
 if (DynamicVersion_RUN)
-	if (NOT DEFINED DynamicVersion_ARGS)
-		message(FATAL_ERROR
-				"DynamicVersion_ARGS not defined"
-		)
-	endif ()
-	get_dynamic_version(${DynamicVersion_ARGS})
+    if (NOT DEFINED DynamicVersion_ARGS)
+        message(FATAL_ERROR
+                "DynamicVersion_ARGS not defined"
+        )
+    endif ()
+    get_dynamic_version(${DynamicVersion_ARGS})
 endif ()
 
 list(POP_BACK CMAKE_MESSAGE_CONTEXT)
diff --git a/cmake/PackageCompsHelper.cmake b/cmake/PackageCompsHelper.cmake
index 0071e146b..0bb9a9202 100644
--- a/cmake/PackageCompsHelper.cmake
+++ b/cmake/PackageCompsHelper.cmake
@@ -3,451 +3,453 @@
 # Implementation inspired by Alex Reinking blog post
 # https://alexreinking.com/blog/building-a-dual-shared-and-static-library-with-cmake.html
 
+include_guard()
+
 # Define a helper macro for the next macro
 macro(try_get_package_comp _comp)
-	# Macro variables::
-	#   _comp (string): Package component name
-	# Named arguments::
-	#   PACKAGE (string) [${PROJECT_NAME}]: Project name. Also used as prefix
-	#   LIB_PREFIX (string): Static/Shared library prefix
-	#   FALLBACK_PREFIX (string): Allowed library fallback prefix
-	# Options
-	#   PRINT: Print results when loading each component
-	#   CHECK_REQUIRED: Check if component is required and not present
+    # Macro variables::
+    #   _comp (string): Package component name
+    # Named arguments::
+    #   PACKAGE (string) [${PROJECT_NAME}]: Project name. Also used as prefix
+    #   LIB_PREFIX (string): Static/Shared library prefix
+    #   FALLBACK_PREFIX (string): Allowed library fallback prefix
+    # Options
+    #   PRINT: Print results when loading each component
+    #   CHECK_REQUIRED: Check if component is required and not present
 
-	cmake_parse_arguments(ARGS
-			"PRINT;CHECK_REQUIRED"
-			"PACKAGE;LIB_PREFIX;FALLBACK_PREFIX"
-			""
-			${ARGN})
-	message(VERBOSE "Running try_get_package_comp: ${_comp}")
+    cmake_parse_arguments(ARGS
+            "PRINT;CHECK_REQUIRED"
+            "PACKAGE;LIB_PREFIX;FALLBACK_PREFIX"
+            ""
+            ${ARGN})
+    message(VERBOSE "Running try_get_package_comp: ${_comp}")
 
-	if (NOT DEFINED ARGS_PACKAGE)
-		message(FATAL_ERROR "It should be define upstream")
-		set(ARGS_PACKAGE "${CMAKE_FIND_PACKAGE_NAME}")
-	endif ()
+    if (NOT DEFINED ARGS_PACKAGE)
+        message(FATAL_ERROR "It should be define upstream")
+        set(ARGS_PACKAGE "${CMAKE_FIND_PACKAGE_NAME}")
+    endif ()
 
-	message(DEBUG
-			"PACKAGE = ${ARGS_PACKAGE}\n"
-			"_comp = ${_comp}\n"
-			"LIB_PREFIX = ${ARGS_LIB_PREFIX}\n"
-			"FALLBACK_PREFIX = ${ARGS_FALLBACK_PREFIX}\n"
-			"PRINT = ${ARGS_PRINT}\n"
-			"CHECK_REQUIRED = ${ARGS_CHECK_REQUIRED}\n"
-			"${ARGS_PACKAGE}_FIND_REQUIRED_${_comp} = ${${ARGS_PACKAGE}_FIND_REQUIRED_${_comp}}\n"
-			"${ARGS_PACKAGE}_${_comp}_SharedStatic = ${${ARGS_PACKAGE}_${_comp}_SharedStatic}")
+    message(DEBUG
+            "PACKAGE = ${ARGS_PACKAGE}\n"
+            "_comp = ${_comp}\n"
+            "LIB_PREFIX = ${ARGS_LIB_PREFIX}\n"
+            "FALLBACK_PREFIX = ${ARGS_FALLBACK_PREFIX}\n"
+            "PRINT = ${ARGS_PRINT}\n"
+            "CHECK_REQUIRED = ${ARGS_CHECK_REQUIRED}\n"
+            "${ARGS_PACKAGE}_FIND_REQUIRED_${_comp} = ${${ARGS_PACKAGE}_FIND_REQUIRED_${_comp}}\n"
+            "${ARGS_PACKAGE}_${_comp}_SharedStatic = ${${ARGS_PACKAGE}_${_comp}_SharedStatic}")
 
-	set(${ARGS_PACKAGE}_${_comp}_FOUND "NOTFOUND")
-	if (DEFINED ARGS_LIB_PREFIX)
-		# We may have shared/static components
-		message(DEBUG "Including ${_comp} with possible shared/static:")
-		if (${ARGS_PACKAGE}_${_comp}_SharedStatic)
-			# If we know it is a shared/static target parse it appropriately
-			message(DEBUG "${_comp} has to have shared/static library:")
-			# Error if we want specific shared/static but it was not found
-			if (ARGS_CHECK_REQUIRED AND ${ARGS_PACKAGE}_FIND_REQUIRED_${_comp} AND NOT DEFINED ARGS_FALLBACK_PREFIX AND NOT EXISTS ${CMAKE_CURRENT_LIST_DIR}/${ARGS_PACKAGE}Targets_${_comp}_${ARGS_LIB_PREFIX}.cmake)
-				message(WARNING "Required ${ARGS_LIB_PREFIX} library component ${_comp} in ${ARGS_PACKAGE} NOT FOUND")
-				set(${ARGS_PACKAGE}_FOUND FALSE)
-				return()
-			endif ()
+    set(${ARGS_PACKAGE}_${_comp}_FOUND "NOTFOUND")
+    if (DEFINED ARGS_LIB_PREFIX)
+        # We may have shared/static components
+        message(DEBUG "Including ${_comp} with possible shared/static:")
+        if (${ARGS_PACKAGE}_${_comp}_SharedStatic)
+            # If we know it is a shared/static target parse it appropriately
+            message(DEBUG "${_comp} has to have shared/static library:")
+            # Error if we want specific shared/static but it was not found
+            if (ARGS_CHECK_REQUIRED AND ${ARGS_PACKAGE}_FIND_REQUIRED_${_comp} AND NOT DEFINED ARGS_FALLBACK_PREFIX AND NOT EXISTS ${CMAKE_CURRENT_LIST_DIR}/${ARGS_PACKAGE}Targets_${_comp}_${ARGS_LIB_PREFIX}.cmake)
+                message(WARNING "Required ${ARGS_LIB_PREFIX} library component ${_comp} in ${ARGS_PACKAGE} NOT FOUND")
+                set(${ARGS_PACKAGE}_FOUND FALSE)
+                return()
+            endif ()
 
-			# Try to load shared/static library
-			if (EXISTS ${CMAKE_CURRENT_LIST_DIR}/${ARGS_PACKAGE}Targets_${_comp}_${ARGS_LIB_PREFIX}.cmake)
-				# Load the correct library
-				include(${CMAKE_CURRENT_LIST_DIR}/${ARGS_PACKAGE}Targets_${_comp}_${ARGS_LIB_PREFIX}.cmake
-						RESULT_VARIABLE ${ARGS_PACKAGE}_${_comp}_FOUND)
-				message(VERBOSE "Including ${ARGS_PACKAGE}Targets_${_comp}_${ARGS_LIB_PREFIX}.cmake: ${${ARGS_PACKAGE}_${_comp}_FOUND}")
-				# Reformat Comp_FOUND variable to TRUE/FALSE
-				if (${ARGS_PACKAGE}_${_comp}_FOUND)
-					set(${ARGS_PACKAGE}_${_comp}_FOUND TRUE)
-				else ()
-					set(${ARGS_PACKAGE}_${_comp}_FOUND FALSE)
-				endif ()
-				set(${ARGS_PACKAGE}_${_comp}_LIB_TYPE ${ARGS_LIB_PREFIX})
-			elseif (ARGS_FALLBACK_PREFIX)
-				# Try to load the fallback library if have one
-				include(${CMAKE_CURRENT_LIST_DIR}/${ARGS_PACKAGE}Targets_${_comp}_${ARGS_FALLBACK_PREFIX}.cmake OPTIONAL
-						RESULT_VARIABLE ${ARGS_PACKAGE}_${_comp}_FOUND)
-				message(VERBOSE "Including ${ARGS_PACKAGE}Targets_${_comp}_${ARGS_FALLBACK_PREFIX}.cmake: ${${ARGS_PACKAGE}_${_comp}_FOUND}")
-				# Reformat Comp_FOUND variable to TRUE/FALSE
-				if (${ARGS_PACKAGE}_${_comp}_FOUND)
-					set(${ARGS_PACKAGE}_${_comp}_FOUND TRUE)
-				else ()
-					set(${ARGS_PACKAGE}_${_comp}_FOUND FALSE)
-				endif ()
-				if (${ARGS_PACKAGE}_${_comp}_FOUND)
-					set(${ARGS_PACKAGE}_${_comp}_LIB_TYPE ${ARGS_FALLBACK_PREFIX})
-				endif ()
-			endif ()
-		else ()
-			# If we don't know what type of target it is try to load shared/static
-			message(DEBUG "${_comp} is of unknown type. Trying to find shared/static:")
-			if (EXISTS ${CMAKE_CURRENT_LIST_DIR}/${ARGS_PACKAGE}Targets_${_comp}_${ARGS_LIB_PREFIX}.cmake)
-				# Load the correct library
-				include(${CMAKE_CURRENT_LIST_DIR}/${ARGS_PACKAGE}Targets_${_comp}_${ARGS_LIB_PREFIX}.cmake
-						RESULT_VARIABLE ${ARGS_PACKAGE}_${_comp}_FOUND)
-				message(VERBOSE "Including ${ARGS_PACKAGE}Targets_${_comp}_${ARGS_LIB_PREFIX}.cmake: ${${ARGS_PACKAGE}_${_comp}_FOUND}")
-				# Reformat Comp_FOUND variable to TRUE/FALSE
-				if (${ARGS_PACKAGE}_${_comp}_FOUND)
-					set(${ARGS_PACKAGE}_${_comp}_FOUND TRUE)
-				else ()
-					set(${ARGS_PACKAGE}_${_comp}_FOUND FALSE)
-				endif ()
-				set(${ARGS_PACKAGE}_${_comp}_LIB_TYPE ${ARGS_LIB_PREFIX})
-			elseif (ARGS_FALLBACK_PREFIX)
-				# Try to load the fallback library if have one
-				include(${CMAKE_CURRENT_LIST_DIR}/${ARGS_PACKAGE}Targets_${_comp}_${ARGS_FALLBACK_PREFIX}.cmake OPTIONAL
-						RESULT_VARIABLE ${ARGS_PACKAGE}_${_comp}_FOUND)
-				message(VERBOSE "Including ${ARGS_PACKAGE}Targets_${_comp}_${ARGS_FALLBACK_PREFIX}.cmake: ${${ARGS_PACKAGE}_${_comp}_FOUND}")
-				# Reformat Comp_FOUND variable to TRUE/FALSE
-				if (${ARGS_PACKAGE}_${_comp}_FOUND)
-					set(${ARGS_PACKAGE}_${_comp}_FOUND TRUE)
-				else ()
-					set(${ARGS_PACKAGE}_${_comp}_FOUND FALSE)
-				endif ()
-				if (${ARGS_PACKAGE}_${_comp}_FOUND)
-					set(${ARGS_PACKAGE}_${_comp}_LIB_TYPE ${ARGS_FALLBACK_PREFIX})
-				endif ()
-			endif ()
-		endif ()
+            # Try to load shared/static library
+            if (EXISTS ${CMAKE_CURRENT_LIST_DIR}/${ARGS_PACKAGE}Targets_${_comp}_${ARGS_LIB_PREFIX}.cmake)
+                # Load the correct library
+                include(${CMAKE_CURRENT_LIST_DIR}/${ARGS_PACKAGE}Targets_${_comp}_${ARGS_LIB_PREFIX}.cmake
+                        RESULT_VARIABLE ${ARGS_PACKAGE}_${_comp}_FOUND)
+                message(VERBOSE "Including ${ARGS_PACKAGE}Targets_${_comp}_${ARGS_LIB_PREFIX}.cmake: ${${ARGS_PACKAGE}_${_comp}_FOUND}")
+                # Reformat Comp_FOUND variable to TRUE/FALSE
+                if (${ARGS_PACKAGE}_${_comp}_FOUND)
+                    set(${ARGS_PACKAGE}_${_comp}_FOUND TRUE)
+                else ()
+                    set(${ARGS_PACKAGE}_${_comp}_FOUND FALSE)
+                endif ()
+                set(${ARGS_PACKAGE}_${_comp}_LIB_TYPE ${ARGS_LIB_PREFIX})
+            elseif (ARGS_FALLBACK_PREFIX)
+                # Try to load the fallback library if have one
+                include(${CMAKE_CURRENT_LIST_DIR}/${ARGS_PACKAGE}Targets_${_comp}_${ARGS_FALLBACK_PREFIX}.cmake OPTIONAL
+                        RESULT_VARIABLE ${ARGS_PACKAGE}_${_comp}_FOUND)
+                message(VERBOSE "Including ${ARGS_PACKAGE}Targets_${_comp}_${ARGS_FALLBACK_PREFIX}.cmake: ${${ARGS_PACKAGE}_${_comp}_FOUND}")
+                # Reformat Comp_FOUND variable to TRUE/FALSE
+                if (${ARGS_PACKAGE}_${_comp}_FOUND)
+                    set(${ARGS_PACKAGE}_${_comp}_FOUND TRUE)
+                else ()
+                    set(${ARGS_PACKAGE}_${_comp}_FOUND FALSE)
+                endif ()
+                if (${ARGS_PACKAGE}_${_comp}_FOUND)
+                    set(${ARGS_PACKAGE}_${_comp}_LIB_TYPE ${ARGS_FALLBACK_PREFIX})
+                endif ()
+            endif ()
+        else ()
+            # If we don't know what type of target it is try to load shared/static
+            message(DEBUG "${_comp} is of unknown type. Trying to find shared/static:")
+            if (EXISTS ${CMAKE_CURRENT_LIST_DIR}/${ARGS_PACKAGE}Targets_${_comp}_${ARGS_LIB_PREFIX}.cmake)
+                # Load the correct library
+                include(${CMAKE_CURRENT_LIST_DIR}/${ARGS_PACKAGE}Targets_${_comp}_${ARGS_LIB_PREFIX}.cmake
+                        RESULT_VARIABLE ${ARGS_PACKAGE}_${_comp}_FOUND)
+                message(VERBOSE "Including ${ARGS_PACKAGE}Targets_${_comp}_${ARGS_LIB_PREFIX}.cmake: ${${ARGS_PACKAGE}_${_comp}_FOUND}")
+                # Reformat Comp_FOUND variable to TRUE/FALSE
+                if (${ARGS_PACKAGE}_${_comp}_FOUND)
+                    set(${ARGS_PACKAGE}_${_comp}_FOUND TRUE)
+                else ()
+                    set(${ARGS_PACKAGE}_${_comp}_FOUND FALSE)
+                endif ()
+                set(${ARGS_PACKAGE}_${_comp}_LIB_TYPE ${ARGS_LIB_PREFIX})
+            elseif (ARGS_FALLBACK_PREFIX)
+                # Try to load the fallback library if have one
+                include(${CMAKE_CURRENT_LIST_DIR}/${ARGS_PACKAGE}Targets_${_comp}_${ARGS_FALLBACK_PREFIX}.cmake OPTIONAL
+                        RESULT_VARIABLE ${ARGS_PACKAGE}_${_comp}_FOUND)
+                message(VERBOSE "Including ${ARGS_PACKAGE}Targets_${_comp}_${ARGS_FALLBACK_PREFIX}.cmake: ${${ARGS_PACKAGE}_${_comp}_FOUND}")
+                # Reformat Comp_FOUND variable to TRUE/FALSE
+                if (${ARGS_PACKAGE}_${_comp}_FOUND)
+                    set(${ARGS_PACKAGE}_${_comp}_FOUND TRUE)
+                else ()
+                    set(${ARGS_PACKAGE}_${_comp}_FOUND FALSE)
+                endif ()
+                if (${ARGS_PACKAGE}_${_comp}_FOUND)
+                    set(${ARGS_PACKAGE}_${_comp}_LIB_TYPE ${ARGS_FALLBACK_PREFIX})
+                endif ()
+            endif ()
+        endif ()
 
-		# Handle the non-shared/static library targets
-		if (DEFINED ${ARGS_PACKAGE}_${_comp}_SharedStatic AND NOT ${ARGS_PACKAGE}_${_comp}_SharedStatic)
-			# If we know the package is not shared/static library handle it as the main component file
-			# Error if required but missing
-			if (ARGS_CHECK_REQUIRED AND ${ARGS_PACKAGE}_FIND_REQUIRED_${_comp} AND NOT EXISTS ${CMAKE_CURRENT_LIST_DIR}/${ARGS_PACKAGE}Targets_${_comp}.cmake)
-				message(WARNING "Required component ${_comp} in ${ARGS_PACKAGE} NOT FOUND")
-				set(${ARGS_PACKAGE}_FOUND FALSE)
-				return()
-			endif ()
-			# Include and set it as found or not accordingly
-			include(${CMAKE_CURRENT_LIST_DIR}/${ARGS_PACKAGE}Targets_${_comp}.cmake OPTIONAL
-					RESULT_VARIABLE ${ARGS_PACKAGE}_${_comp}_FOUND)
-			message(VERBOSE "Including ${ARGS_PACKAGE}Targets_${_comp}.cmake: ${${ARGS_PACKAGE}_${_comp}_FOUND}")
-			# Reformat Comp_FOUND variable to TRUE/FALSE
-			if (${ARGS_PACKAGE}_${_comp}_FOUND)
-				set(${ARGS_PACKAGE}_${_comp}_FOUND TRUE)
-			else ()
-				set(${ARGS_PACKAGE}_${_comp}_FOUND FALSE)
-			endif ()
-		else ()
-			# Otherwise still try to parse the non shared/static library
-			message(VERBOSE "Trying to include ${ARGS_PACKAGE}Targets_${_comp}.cmake (${ARGS_PACKAGE}_${_comp}_FOUND=${${ARGS_PACKAGE}_${_comp}_FOUND})")
-			if (DEFINED ${ARGS_PACKAGE}_${_comp}_SharedStatic)
-				# We know it is a static/shared library, don't mess with ${${ARGS_PACKAGE}_${_comp}_FOUND}
-				include(${CMAKE_CURRENT_LIST_DIR}/${ARGS_PACKAGE}Targets_${_comp}.cmake OPTIONAL)
-			else ()
-				# We don't know what type the component is. Try to set it to found ${${ARGS_PACKAGE}_${_comp}_FOUND}
-				include(${CMAKE_CURRENT_LIST_DIR}/${ARGS_PACKAGE}Targets_${_comp}.cmake OPTIONAL
-						RESULT_VARIABLE _temp_flag)
-				# Check if either it was static/shared or arbitrary component
-				if (${ARGS_PACKAGE}_${_comp}_FOUND OR _temp_flag)
-					set(${ARGS_PACKAGE}_${_comp}_FOUND TRUE)
-				else ()
-					set(${ARGS_PACKAGE}_${_comp}_FOUND FALSE)
-				endif ()
-				message(DEBUG "Include result:\n"
-						"_temp_flag=${_temp_flag}\n"
-						"${ARGS_PACKAGE}_${_comp}_FOUND = ${${ARGS_PACKAGE}_${_comp}_FOUND}")
-				# Check if it managed to load
-				if (ARGS_CHECK_REQUIRED AND ${ARGS_PACKAGE}_FIND_REQUIRED_${_comp} AND NOT ${ARGS_PACKAGE}_${_comp}_FOUND)
-					message(WARNING "Required component ${_comp} in ${ARGS_PACKAGE} NOT FOUND")
-					set(${ARGS_PACKAGE}_FOUND FALSE)
-					return()
-				endif ()
-			endif ()
-		endif ()
-	else ()
-		# We do not have shared/static components
-		message(VERBOSE "Including ${_comp} without shared/static:")
-		# Check if required component is installed
-		if (ARGS_CHECK_REQUIRED AND ${ARGS_PACKAGE}_FIND_REQUIRED_${_comp} AND NOT EXISTS ${CMAKE_CURRENT_LIST_DIR}/${ARGS_PACKAGE}Targets_${_comp}.cmake)
-			message(WARNING "Required component ${_comp} in ${ARGS_PACKAGE} NOT FOUND")
-			set(${ARGS_PACKAGE}_FOUND FALSE)
-			return()
-		endif ()
-		include(${CMAKE_CURRENT_LIST_DIR}/${ARGS_PACKAGE}Targets_${_comp}.cmake OPTIONAL
-				RESULT_VARIABLE ${ARGS_PACKAGE}_${_comp}_FOUND)
-		# Reformat Comp_FOUND variable to TRUE/FALSE
-		if (${ARGS_PACKAGE}_${_comp}_FOUND)
-			set(${ARGS_PACKAGE}_${_comp}_FOUND TRUE)
-		else ()
-			set(${ARGS_PACKAGE}_${_comp}_FOUND FALSE)
-		endif ()
-	endif ()
+        # Handle the non-shared/static library targets
+        if (DEFINED ${ARGS_PACKAGE}_${_comp}_SharedStatic AND NOT ${ARGS_PACKAGE}_${_comp}_SharedStatic)
+            # If we know the package is not shared/static library handle it as the main component file
+            # Error if required but missing
+            if (ARGS_CHECK_REQUIRED AND ${ARGS_PACKAGE}_FIND_REQUIRED_${_comp} AND NOT EXISTS ${CMAKE_CURRENT_LIST_DIR}/${ARGS_PACKAGE}Targets_${_comp}.cmake)
+                message(WARNING "Required component ${_comp} in ${ARGS_PACKAGE} NOT FOUND")
+                set(${ARGS_PACKAGE}_FOUND FALSE)
+                return()
+            endif ()
+            # Include and set it as found or not accordingly
+            include(${CMAKE_CURRENT_LIST_DIR}/${ARGS_PACKAGE}Targets_${_comp}.cmake OPTIONAL
+                    RESULT_VARIABLE ${ARGS_PACKAGE}_${_comp}_FOUND)
+            message(VERBOSE "Including ${ARGS_PACKAGE}Targets_${_comp}.cmake: ${${ARGS_PACKAGE}_${_comp}_FOUND}")
+            # Reformat Comp_FOUND variable to TRUE/FALSE
+            if (${ARGS_PACKAGE}_${_comp}_FOUND)
+                set(${ARGS_PACKAGE}_${_comp}_FOUND TRUE)
+            else ()
+                set(${ARGS_PACKAGE}_${_comp}_FOUND FALSE)
+            endif ()
+        else ()
+            # Otherwise still try to parse the non shared/static library
+            message(VERBOSE "Trying to include ${ARGS_PACKAGE}Targets_${_comp}.cmake (${ARGS_PACKAGE}_${_comp}_FOUND=${${ARGS_PACKAGE}_${_comp}_FOUND})")
+            if (DEFINED ${ARGS_PACKAGE}_${_comp}_SharedStatic)
+                # We know it is a static/shared library, don't mess with ${${ARGS_PACKAGE}_${_comp}_FOUND}
+                include(${CMAKE_CURRENT_LIST_DIR}/${ARGS_PACKAGE}Targets_${_comp}.cmake OPTIONAL)
+            else ()
+                # We don't know what type the component is. Try to set it to found ${${ARGS_PACKAGE}_${_comp}_FOUND}
+                include(${CMAKE_CURRENT_LIST_DIR}/${ARGS_PACKAGE}Targets_${_comp}.cmake OPTIONAL
+                        RESULT_VARIABLE _temp_flag)
+                # Check if either it was static/shared or arbitrary component
+                if (${ARGS_PACKAGE}_${_comp}_FOUND OR _temp_flag)
+                    set(${ARGS_PACKAGE}_${_comp}_FOUND TRUE)
+                else ()
+                    set(${ARGS_PACKAGE}_${_comp}_FOUND FALSE)
+                endif ()
+                message(DEBUG "Include result:\n"
+                        "_temp_flag=${_temp_flag}\n"
+                        "${ARGS_PACKAGE}_${_comp}_FOUND = ${${ARGS_PACKAGE}_${_comp}_FOUND}")
+                # Check if it managed to load
+                if (ARGS_CHECK_REQUIRED AND ${ARGS_PACKAGE}_FIND_REQUIRED_${_comp} AND NOT ${ARGS_PACKAGE}_${_comp}_FOUND)
+                    message(WARNING "Required component ${_comp} in ${ARGS_PACKAGE} NOT FOUND")
+                    set(${ARGS_PACKAGE}_FOUND FALSE)
+                    return()
+                endif ()
+            endif ()
+        endif ()
+    else ()
+        # We do not have shared/static components
+        message(VERBOSE "Including ${_comp} without shared/static:")
+        # Check if required component is installed
+        if (ARGS_CHECK_REQUIRED AND ${ARGS_PACKAGE}_FIND_REQUIRED_${_comp} AND NOT EXISTS ${CMAKE_CURRENT_LIST_DIR}/${ARGS_PACKAGE}Targets_${_comp}.cmake)
+            message(WARNING "Required component ${_comp} in ${ARGS_PACKAGE} NOT FOUND")
+            set(${ARGS_PACKAGE}_FOUND FALSE)
+            return()
+        endif ()
+        include(${CMAKE_CURRENT_LIST_DIR}/${ARGS_PACKAGE}Targets_${_comp}.cmake OPTIONAL
+                RESULT_VARIABLE ${ARGS_PACKAGE}_${_comp}_FOUND)
+        # Reformat Comp_FOUND variable to TRUE/FALSE
+        if (${ARGS_PACKAGE}_${_comp}_FOUND)
+            set(${ARGS_PACKAGE}_${_comp}_FOUND TRUE)
+        else ()
+            set(${ARGS_PACKAGE}_${_comp}_FOUND FALSE)
+        endif ()
+    endif ()
 
-	# Print result
-	if (ARGS_PRINT)
-		set(_message "Component ${_comp} of ${ARGS_PACKAGE}:")
-		if (${ARGS_PACKAGE}_${_comp}_FOUND)
-			set(_message "${_message} FOUND")
-		else ()
-			set(_message "${_message} NOT FOUND")
-		endif ()
-		if (DEFINED ${ARGS_PACKAGE}_${_comp}_LIB_TYPE)
-			set(_message "${_message} (LIB_TYPE: ${${ARGS_PACKAGE}_${_comp}_LIB_TYPE})")
-		endif ()
-		message(STATUS "${_message}")
-	endif ()
-	message(DEBUG
-			"${ARGS_PACKAGE}_${_comp}_FOUND = ${${ARGS_PACKAGE}_${_comp}_FOUND}\n"
-			"${ARGS_PACKAGE}_${_comp}_LIB_TYPE = ${${ARGS_PACKAGE}_${_comp}_LIB_TYPE}")
+    # Print result
+    if (ARGS_PRINT)
+        set(_message "Component ${_comp} of ${ARGS_PACKAGE}:")
+        if (${ARGS_PACKAGE}_${_comp}_FOUND)
+            set(_message "${_message} FOUND")
+        else ()
+            set(_message "${_message} NOT FOUND")
+        endif ()
+        if (DEFINED ${ARGS_PACKAGE}_${_comp}_LIB_TYPE)
+            set(_message "${_message} (LIB_TYPE: ${${ARGS_PACKAGE}_${_comp}_LIB_TYPE})")
+        endif ()
+        message(STATUS "${_message}")
+    endif ()
+    message(DEBUG
+            "${ARGS_PACKAGE}_${_comp}_FOUND = ${${ARGS_PACKAGE}_${_comp}_FOUND}\n"
+            "${ARGS_PACKAGE}_${_comp}_LIB_TYPE = ${${ARGS_PACKAGE}_${_comp}_LIB_TYPE}")
 endmacro()
 
 # Define a portable generic find_package macro
 macro(find_package_with_comps)
-	# Named arguments::
-	#   PACKAGE (string) [${PROJECT_NAME}]: Project name. Also used as prefix
-	#   COMPONENTS (list<string>): List of supported components (without deprecated components). If empty will just load global target
-	#   DEPRECATED_COMPONENTS (list<string>): List of deprecated components.
-	# Options
-	#   PRINT: Print results when loading each component
-	#   LOAD_ALL_DEFAULT: Load all supported components if no components are passed
-	#   HAVE_GLOBAL: Whether global targets file is defined (see below)
-	#   HAVE_GLOBAL_SHARED_STATIC: Whether global static/shared targets file is defined (see below)
-	# Assumptions ::
-	#   Defined variables in ${PACKAGE}Config.cmake file::
-	#     ${PACKAGE}_<comp>_Replacement (string): Replacement components for component <comp>. If not defined will ignore.
-	#     ${PACKAGE}_<comp>_SharedStatic (bool): Whether the component should have static/shared targets. If not defined will try to find target.
-	#   Name format of target files:
-	#     ${PACKAGE}Targets.cmake: Global targets
-	#     ${PACKAGE}Targets-{static/shared}.cmake: Global static/shared library targets
-	#     ${PACKAGE}Targets-<comp>.cmake: Component targets
-	#     ${PACKAGE}Targets-{static/shared}-<comp>.cmake: Static/Shared component library targets
-	#
-	# For a reference to the find_package variables check:
-	# https://cmake.org/cmake/help/latest/command/find_package.html#package-file-interface-variables
+    # Named arguments::
+    #   PACKAGE (string) [${PROJECT_NAME}]: Project name. Also used as prefix
+    #   COMPONENTS (list<string>): List of supported components (without deprecated components). If empty will just load global target
+    #   DEPRECATED_COMPONENTS (list<string>): List of deprecated components.
+    # Options
+    #   PRINT: Print results when loading each component
+    #   LOAD_ALL_DEFAULT: Load all supported components if no components are passed
+    #   HAVE_GLOBAL: Whether global targets file is defined (see below)
+    #   HAVE_GLOBAL_SHARED_STATIC: Whether global static/shared targets file is defined (see below)
+    # Assumptions ::
+    #   Defined variables in ${PACKAGE}Config.cmake file::
+    #     ${PACKAGE}_<comp>_Replacement (string): Replacement components for component <comp>. If not defined will ignore.
+    #     ${PACKAGE}_<comp>_SharedStatic (bool): Whether the component should have static/shared targets. If not defined will try to find target.
+    #   Name format of target files:
+    #     ${PACKAGE}Targets.cmake: Global targets
+    #     ${PACKAGE}Targets-{static/shared}.cmake: Global static/shared library targets
+    #     ${PACKAGE}Targets-<comp>.cmake: Component targets
+    #     ${PACKAGE}Targets-{static/shared}-<comp>.cmake: Static/Shared component library targets
+    #
+    # For a reference to the find_package variables check:
+    # https://cmake.org/cmake/help/latest/command/find_package.html#package-file-interface-variables
 
-	cmake_parse_arguments(ARGS
-			"PRINT;LOAD_ALL_DEFAULT;HAVE_GLOBAL;HAVE_GLOBAL_SHARED_STATIC"
-			"PACKAGE"
-			"COMPONENTS;DEPRECATED_COMPONENTS"
-			${ARGN})
-	message(VERBOSE "Running find_package_with_comps:")
+    cmake_parse_arguments(ARGS
+            "PRINT;LOAD_ALL_DEFAULT;HAVE_GLOBAL;HAVE_GLOBAL_SHARED_STATIC"
+            "PACKAGE"
+            "COMPONENTS;DEPRECATED_COMPONENTS"
+            ${ARGN})
+    message(VERBOSE "Running find_package_with_comps:")
 
-	## Basic checks
-	set(${ARGS_PACKAGE}_FOUND TRUE)
-	if (NOT DEFINED ARGS_PACKAGE)
-		set(ARGS_PACKAGE "${CMAKE_FIND_PACKAGE_NAME}")
-	endif ()
-	if (NOT DEFINED ARGS_COMPONENTS AND DEFINED ${ARGS_PACKAGE}_Supported_Comps)
-		set(ARGS_COMPONENTS ${${ARGS_PACKAGE}_Supported_Comps})
-	endif ()
-	if (NOT DEFINED ARGS_DEPRECATED_COMPONENTS AND DEFINED ${ARGS_PACKAGE}_Deprecated_Comps)
-		set(ARGS_DEPRECATED_COMPONENTS ${${ARGS_PACKAGE}_Deprecated_Comps})
-	elseif (NOT DEFINED ARGS_DEPRECATED_COMPONENTS)
-		set(ARGS_DEPRECATED_COMPONENTS "")
-	endif ()
-	message(DEBUG
-			"PACKAGE = ${ARGS_PACKAGE}\n"
-			"COMPONENTS = ${ARGS_COMPONENTS}\n"
-			"DEPRECATED_COMPONENTS = ${ARGS_DEPRECATED_COMPONENTS}\n"
-			"PRINT = ${ARGS_PRINT}\n"
-			"LOAD_ALL_DEFAULT = ${ARGS_LOAD_ALL_DEFAULT}\n"
-			"HAVE_GLOBAL = ${ARGS_HAVE_GLOBAL}\n"
-			"HAVE_GLOBAL_SHARED_STATIC = ${ARGS_HAVE_GLOBAL_SHARED_STATIC}\n"
-			"${ARGS_PACKAGE}_FIND_COMPONENTS = ${${ARGS_PACKAGE}_FIND_COMPONENTS}")
-	if (CMAKE_MESSAGE_LOG_LEVEL STREQUAL "DEBUG")
-		file(GLOB _cmake_target_files RELATIVE ${CMAKE_CURRENT_LIST_DIR} ${CMAKE_CURRENT_LIST_DIR}/*)
-		message(DEBUG
-				"CMAKE_CURRENT_LIST_DIR = ${CMAKE_CURRENT_LIST_DIR}\n"
-				"_cmake_target_files::")
-		foreach (_file IN LISTS _cmake_target_files)
-			message(DEBUG "  ${_file}")
-		endforeach ()
-	endif ()
-	if (NOT DEFINED ARGS_COMPONENTS)
-		# End early if no component logic is defined
-		if (NOT EXISTS ${CMAKE_CURRENT_LIST_DIR}/${ARGS_PACKAGE}Targets.cmake)
-			message(WARNING "Report to package distributor: No ${ARGS_PACKAGE}Targets.cmake file bundled.")
-			set(${ARGS_PACKAGE}_FOUND FALSE)
-		else ()
-			include(${CMAKE_CURRENT_LIST_DIR}/${ARGS_PACKAGE}Targets.cmake)
-			if (ARGS_PRINT)
-				message(STATUS "Found package: ${ARGS_PACKAGE}")
-			endif ()
-		endif ()
-		return()
-	else ()
-		if ("shared" IN_LIST ARGS_COMPONENTS AND "static" IN_LIST ARGS_COMPONENTS)
-			set(_with_shared_static TRUE)
-		elseif (NOT "shared" IN_LIST ARGS_COMPONENTS AND NOT "static" IN_LIST ARGS_COMPONENTS)
-			set(_with_shared_static FALSE)
-		else ()
-			message(WARNING "Report to package maintainer: Defined only shared or static components but not both.")
-			set(${ARGS_PACKAGE}_FOUND FALSE)
-			return()
-		endif ()
-	endif ()
+    ## Basic checks
+    set(${ARGS_PACKAGE}_FOUND TRUE)
+    if (NOT DEFINED ARGS_PACKAGE)
+        set(ARGS_PACKAGE "${CMAKE_FIND_PACKAGE_NAME}")
+    endif ()
+    if (NOT DEFINED ARGS_COMPONENTS AND DEFINED ${ARGS_PACKAGE}_Supported_Comps)
+        set(ARGS_COMPONENTS ${${ARGS_PACKAGE}_Supported_Comps})
+    endif ()
+    if (NOT DEFINED ARGS_DEPRECATED_COMPONENTS AND DEFINED ${ARGS_PACKAGE}_Deprecated_Comps)
+        set(ARGS_DEPRECATED_COMPONENTS ${${ARGS_PACKAGE}_Deprecated_Comps})
+    elseif (NOT DEFINED ARGS_DEPRECATED_COMPONENTS)
+        set(ARGS_DEPRECATED_COMPONENTS "")
+    endif ()
+    message(DEBUG
+            "PACKAGE = ${ARGS_PACKAGE}\n"
+            "COMPONENTS = ${ARGS_COMPONENTS}\n"
+            "DEPRECATED_COMPONENTS = ${ARGS_DEPRECATED_COMPONENTS}\n"
+            "PRINT = ${ARGS_PRINT}\n"
+            "LOAD_ALL_DEFAULT = ${ARGS_LOAD_ALL_DEFAULT}\n"
+            "HAVE_GLOBAL = ${ARGS_HAVE_GLOBAL}\n"
+            "HAVE_GLOBAL_SHARED_STATIC = ${ARGS_HAVE_GLOBAL_SHARED_STATIC}\n"
+            "${ARGS_PACKAGE}_FIND_COMPONENTS = ${${ARGS_PACKAGE}_FIND_COMPONENTS}")
+    if (CMAKE_MESSAGE_LOG_LEVEL STREQUAL "DEBUG")
+        file(GLOB _cmake_target_files RELATIVE ${CMAKE_CURRENT_LIST_DIR} ${CMAKE_CURRENT_LIST_DIR}/*)
+        message(DEBUG
+                "CMAKE_CURRENT_LIST_DIR = ${CMAKE_CURRENT_LIST_DIR}\n"
+                "_cmake_target_files::")
+        foreach (_file IN LISTS _cmake_target_files)
+            message(DEBUG "  ${_file}")
+        endforeach ()
+    endif ()
+    if (NOT DEFINED ARGS_COMPONENTS)
+        # End early if no component logic is defined
+        if (NOT EXISTS ${CMAKE_CURRENT_LIST_DIR}/${ARGS_PACKAGE}Targets.cmake)
+            message(WARNING "Report to package distributor: No ${ARGS_PACKAGE}Targets.cmake file bundled.")
+            set(${ARGS_PACKAGE}_FOUND FALSE)
+        else ()
+            include(${CMAKE_CURRENT_LIST_DIR}/${ARGS_PACKAGE}Targets.cmake)
+            if (ARGS_PRINT)
+                message(STATUS "Found package: ${ARGS_PACKAGE}")
+            endif ()
+        endif ()
+        return()
+    else ()
+        if ("shared" IN_LIST ARGS_COMPONENTS AND "static" IN_LIST ARGS_COMPONENTS)
+            set(_with_shared_static TRUE)
+        elseif (NOT "shared" IN_LIST ARGS_COMPONENTS AND NOT "static" IN_LIST ARGS_COMPONENTS)
+            set(_with_shared_static FALSE)
+        else ()
+            message(WARNING "Report to package maintainer: Defined only shared or static components but not both.")
+            set(${ARGS_PACKAGE}_FOUND FALSE)
+            return()
+        endif ()
+    endif ()
 
-	# Set subfunction options
-	set(sub_func_ARGS "PACKAGE;${ARGS_PACKAGE}")
-	if (ARGS_PRINT)
-		list(APPEND sub_func_ARGS PRINT)
-	endif ()
+    # Set subfunction options
+    set(sub_func_ARGS "PACKAGE;${ARGS_PACKAGE}")
+    if (ARGS_PRINT)
+        list(APPEND sub_func_ARGS PRINT)
+    endif ()
 
-	# Check for unknown components
-	# TODO: Not checking for different name used in ${CMAKE_FIND_PACKAGE_NAME}
-	foreach (comp IN LISTS ${ARGS_PACKAGE}_FIND_COMPONENTS)
-		if (NOT comp IN_LIST ARGS_COMPONENTS)
-			if (comp IN_LIST ARGS_DEPRECATED_COMPONENTS)
-				if (DEFINED ${ARGS_PACKAGE}_${comp}_Replacement)
-					message(DEPRECATION "Using deprecated component in ${ARGS_PACKAGE}: Replace ${comp} with ${${ARGS_PACKAGE}_${comp}_Replacement}")
-					list(APPEND ${ARGS_PACKAGE}_FIND_COMPONENTS "${${ARGS_PACKAGE}_${comp}_Replacement}")
-				else ()
-					message(DEPRECATION "Using deprecated component in ${ARGS_PACKAGE}: This has now no effect")
-				endif ()
-				list(REMOVE_ITEM ${ARGS_PACKAGE}_FIND_COMPONENTS "${comp}")
-			else ()
-				message(WARNING "Unsupported component passed to find_package(${ARGS_PACKAGE}): ${comp}")
-				set(${ARGS_PACKAGE}_FOUND FALSE)
-				return()
-			endif ()
-		endif ()
-	endforeach ()
+    # Check for unknown components
+    # TODO: Not checking for different name used in ${CMAKE_FIND_PACKAGE_NAME}
+    foreach (comp IN LISTS ${ARGS_PACKAGE}_FIND_COMPONENTS)
+        if (NOT comp IN_LIST ARGS_COMPONENTS)
+            if (comp IN_LIST ARGS_DEPRECATED_COMPONENTS)
+                if (DEFINED ${ARGS_PACKAGE}_${comp}_Replacement)
+                    message(DEPRECATION "Using deprecated component in ${ARGS_PACKAGE}: Replace ${comp} with ${${ARGS_PACKAGE}_${comp}_Replacement}")
+                    list(APPEND ${ARGS_PACKAGE}_FIND_COMPONENTS "${${ARGS_PACKAGE}_${comp}_Replacement}")
+                else ()
+                    message(DEPRECATION "Using deprecated component in ${ARGS_PACKAGE}: This has now no effect")
+                endif ()
+                list(REMOVE_ITEM ${ARGS_PACKAGE}_FIND_COMPONENTS "${comp}")
+            else ()
+                message(WARNING "Unsupported component passed to find_package(${ARGS_PACKAGE}): ${comp}")
+                set(${ARGS_PACKAGE}_FOUND FALSE)
+                return()
+            endif ()
+        endif ()
+    endforeach ()
 
-	# Handle shared and static components
-	if (_with_shared_static)
-		# Error if both shared and static components are requested
-		if ("shared" IN_LIST ${ARGS_PACKAGE}_FIND_COMPONENTS AND "static" IN_LIST ${ARGS_PACKAGE}_FIND_COMPONENTS)
-			message(WARNING "Passed both shared and static components in ${ARGS_PACKAGE}, but that is ambiguous")
-			set(${ARGS_PACKAGE}_FOUND FALSE)
-			return()
-		endif ()
+    # Handle shared and static components
+    if (_with_shared_static)
+        # Error if both shared and static components are requested
+        if ("shared" IN_LIST ${ARGS_PACKAGE}_FIND_COMPONENTS AND "static" IN_LIST ${ARGS_PACKAGE}_FIND_COMPONENTS)
+            message(WARNING "Passed both shared and static components in ${ARGS_PACKAGE}, but that is ambiguous")
+            set(${ARGS_PACKAGE}_FOUND FALSE)
+            return()
+        endif ()
 
-		# Get the shared/static targets to be loaded
-		if ("shared" IN_LIST ${ARGS_PACKAGE}_FIND_COMPONENTS)
-			list(REMOVE_ITEM ${ARGS_PACKAGE}_FIND_COMPONENTS "shared")
-			set(_libPrefix "shared")
-		elseif ("static" IN_LIST ${ARGS_PACKAGE}_FIND_COMPONENTS)
-			list(REMOVE_ITEM ${ARGS_PACKAGE}_FIND_COMPONENTS "static")
-			set(_libPrefix "static")
-		elseif (DEFINED ${ARGS_PACKAGE}_SHARED_LIBS)
-			if (${ARGS_PACKAGE}_SHARED_LIBS)
-				set(_libPrefix "shared")
-			else ()
-				set(_libPrefix "static")
-			endif ()
-		else ()
-			if (DEFINED BUILD_SHARED_LIBS AND NOT BUILD_SHARED_LIBS)
-				set(_libPrefix "static")
-				set(_fallbackPrefix "shared")
-			else ()
-				set(_libPrefix "shared")
-				set(_fallbackPrefix "static")
-			endif ()
-		endif ()
-		list(APPEND sub_func_ARGS LIB_PREFIX ${_libPrefix})
-		if (DEFINED _fallbackPrefix)
-			list(APPEND sub_func_ARGS FALLBACK_PREFIX ${_fallbackPrefix})
-		endif ()
-	endif ()
-	message(DEBUG
-			"_with_shared_static = ${_with_shared_static}\n"
-			"_libPrefix = ${_libPrefix}\n"
-			"_fallbackPrefix = ${_fallbackPrefix}\n"
-			"sub_func_ARGS = ${sub_func_ARGS}")
+        # Get the shared/static targets to be loaded
+        if ("shared" IN_LIST ${ARGS_PACKAGE}_FIND_COMPONENTS)
+            list(REMOVE_ITEM ${ARGS_PACKAGE}_FIND_COMPONENTS "shared")
+            set(_libPrefix "shared")
+        elseif ("static" IN_LIST ${ARGS_PACKAGE}_FIND_COMPONENTS)
+            list(REMOVE_ITEM ${ARGS_PACKAGE}_FIND_COMPONENTS "static")
+            set(_libPrefix "static")
+        elseif (DEFINED ${ARGS_PACKAGE}_SHARED_LIBS)
+            if (${ARGS_PACKAGE}_SHARED_LIBS)
+                set(_libPrefix "shared")
+            else ()
+                set(_libPrefix "static")
+            endif ()
+        else ()
+            if (DEFINED BUILD_SHARED_LIBS AND NOT BUILD_SHARED_LIBS)
+                set(_libPrefix "static")
+                set(_fallbackPrefix "shared")
+            else ()
+                set(_libPrefix "shared")
+                set(_fallbackPrefix "static")
+            endif ()
+        endif ()
+        list(APPEND sub_func_ARGS LIB_PREFIX ${_libPrefix})
+        if (DEFINED _fallbackPrefix)
+            list(APPEND sub_func_ARGS FALLBACK_PREFIX ${_fallbackPrefix})
+        endif ()
+    endif ()
+    message(DEBUG
+            "_with_shared_static = ${_with_shared_static}\n"
+            "_libPrefix = ${_libPrefix}\n"
+            "_fallbackPrefix = ${_fallbackPrefix}\n"
+            "sub_func_ARGS = ${sub_func_ARGS}")
 
-	# Parse global targets
-	# Note: These have to be parsed before components in case components depend on it.
-	#       Global targets should not have component dependencies
-	if (ARGS_HAVE_GLOBAL)
-		message(VERBOSE "Trying to include ${ARGS_PACKAGE}Targets.cmake")
-		if (EXISTS ${CMAKE_CURRENT_LIST_DIR}/${ARGS_PACKAGE}Targets.cmake)
-			include(${CMAKE_CURRENT_LIST_DIR}/${ARGS_PACKAGE}Targets.cmake)
-		else ()
-			message(WARNING "Report to package distributor: No ${ARGS_PACKAGE}Targets.cmake file bundled.")
-			set(${ARGS_PACKAGE}_FOUND FALSE)
-			return()
-		endif ()
-	endif ()
+    # Parse global targets
+    # Note: These have to be parsed before components in case components depend on it.
+    #       Global targets should not have component dependencies
+    if (ARGS_HAVE_GLOBAL)
+        message(VERBOSE "Trying to include ${ARGS_PACKAGE}Targets.cmake")
+        if (EXISTS ${CMAKE_CURRENT_LIST_DIR}/${ARGS_PACKAGE}Targets.cmake)
+            include(${CMAKE_CURRENT_LIST_DIR}/${ARGS_PACKAGE}Targets.cmake)
+        else ()
+            message(WARNING "Report to package distributor: No ${ARGS_PACKAGE}Targets.cmake file bundled.")
+            set(${ARGS_PACKAGE}_FOUND FALSE)
+            return()
+        endif ()
+    endif ()
 
-	# Parse global static/shared targets
-	if (_with_shared_static AND ARGS_HAVE_GLOBAL_SHARED_STATIC)
-		message(VERBOSE "Trying to include ${ARGS_PACKAGE}Targets_${_libPrefix}.cmake (or ${_fallbackPrefix})")
-		if (EXISTS ${CMAKE_CURRENT_LIST_DIR}/${ARGS_PACKAGE}Targets_${_libPrefix}.cmake)
-			include(${CMAKE_CURRENT_LIST_DIR}/${ARGS_PACKAGE}Targets_${_libPrefix}.cmake)
-			set(${ARGS_PACKAGE}_LIB_TYPE ${_libPrefix})
-		elseif (DEFINED _fallbackPrefix AND EXISTS ${CMAKE_CURRENT_LIST_DIR}/${ARGS_PACKAGE}Targets_${_fallbackPrefix}.cmake)
-			include(${CMAKE_CURRENT_LIST_DIR}/${ARGS_PACKAGE}Targets_${_fallbackPrefix}.cmake)
-			set(${ARGS_PACKAGE}_LIB_TYPE ${_fallbackPrefix})
-		else ()
-			message(WARNING "${ARGS_PACKAGE} package is missing file: ${ARGS_PACKAGE}Targets_${_libPrefix}.cmake")
-			set(${ARGS_PACKAGE}_FOUND FALSE)
-			return()
-		endif ()
-	endif ()
+    # Parse global static/shared targets
+    if (_with_shared_static AND ARGS_HAVE_GLOBAL_SHARED_STATIC)
+        message(VERBOSE "Trying to include ${ARGS_PACKAGE}Targets_${_libPrefix}.cmake (or ${_fallbackPrefix})")
+        if (EXISTS ${CMAKE_CURRENT_LIST_DIR}/${ARGS_PACKAGE}Targets_${_libPrefix}.cmake)
+            include(${CMAKE_CURRENT_LIST_DIR}/${ARGS_PACKAGE}Targets_${_libPrefix}.cmake)
+            set(${ARGS_PACKAGE}_LIB_TYPE ${_libPrefix})
+        elseif (DEFINED _fallbackPrefix AND EXISTS ${CMAKE_CURRENT_LIST_DIR}/${ARGS_PACKAGE}Targets_${_fallbackPrefix}.cmake)
+            include(${CMAKE_CURRENT_LIST_DIR}/${ARGS_PACKAGE}Targets_${_fallbackPrefix}.cmake)
+            set(${ARGS_PACKAGE}_LIB_TYPE ${_fallbackPrefix})
+        else ()
+            message(WARNING "${ARGS_PACKAGE} package is missing file: ${ARGS_PACKAGE}Targets_${_libPrefix}.cmake")
+            set(${ARGS_PACKAGE}_FOUND FALSE)
+            return()
+        endif ()
+    endif ()
 
-	# Parse components
-	message(DEBUG "Before components parsed: ${ARGS_PACKAGE}_FOUND = ${${ARGS_PACKAGE}_FOUND}")
-	if (${ARGS_PACKAGE}_FIND_COMPONENTS)
-		# If specific components are passed handle only these components
-		message(VERBOSE "Trying to search for specific components: ${${ARGS_PACKAGE}_FIND_COMPONENTS}")
-		foreach (comp IN LISTS ${ARGS_PACKAGE}_FIND_COMPONENTS)
-			try_get_package_comp(${comp} CHECK_REQUIRED ${sub_func_ARGS})
-			if (NOT ${ARGS_PACKAGE}_FOUND)
-				message(DEBUG "${comp} set ${ARGS_PACKAGE}_FOUND to false type (${ARGS_PACKAGE}_FOUND = ${${ARGS_PACKAGE}_FOUND})")
-				return()
-			endif ()
-		endforeach ()
-	elseif (ARGS_LOAD_ALL_DEFAULT)
-		# If no components are passed and ${_load_all_default} is true, get all supported components
-		list(REMOVE_ITEM ARGS_COMPONENTS "static" "shared")
-		message(VERBOSE "Trying to search for all components: ${ARGS_COMPONENTS}")
-		foreach (comp IN LISTS ARGS_COMPONENTS)
-			try_get_package_comp(${comp} ${sub_func_ARGS})
-			if (NOT ${ARGS_PACKAGE}_FOUND)
-				message(DEBUG "${comp} set ${ARGS_PACKAGE}_FOUND to false type (${ARGS_PACKAGE}_FOUND = ${${ARGS_PACKAGE}_FOUND})")
-				return()
-			endif ()
-		endforeach ()
-	endif ()
-	message(DEBUG "After components parsed: ${ARGS_PACKAGE}_FOUND = ${${ARGS_PACKAGE}_FOUND}")
+    # Parse components
+    message(DEBUG "Before components parsed: ${ARGS_PACKAGE}_FOUND = ${${ARGS_PACKAGE}_FOUND}")
+    if (${ARGS_PACKAGE}_FIND_COMPONENTS)
+        # If specific components are passed handle only these components
+        message(VERBOSE "Trying to search for specific components: ${${ARGS_PACKAGE}_FIND_COMPONENTS}")
+        foreach (comp IN LISTS ${ARGS_PACKAGE}_FIND_COMPONENTS)
+            try_get_package_comp(${comp} CHECK_REQUIRED ${sub_func_ARGS})
+            if (NOT ${ARGS_PACKAGE}_FOUND)
+                message(DEBUG "${comp} set ${ARGS_PACKAGE}_FOUND to false type (${ARGS_PACKAGE}_FOUND = ${${ARGS_PACKAGE}_FOUND})")
+                return()
+            endif ()
+        endforeach ()
+    elseif (ARGS_LOAD_ALL_DEFAULT)
+        # If no components are passed and ${_load_all_default} is true, get all supported components
+        list(REMOVE_ITEM ARGS_COMPONENTS "static" "shared")
+        message(VERBOSE "Trying to search for all components: ${ARGS_COMPONENTS}")
+        foreach (comp IN LISTS ARGS_COMPONENTS)
+            try_get_package_comp(${comp} ${sub_func_ARGS})
+            if (NOT ${ARGS_PACKAGE}_FOUND)
+                message(DEBUG "${comp} set ${ARGS_PACKAGE}_FOUND to false type (${ARGS_PACKAGE}_FOUND = ${${ARGS_PACKAGE}_FOUND})")
+                return()
+            endif ()
+        endforeach ()
+    endif ()
+    message(DEBUG "After components parsed: ${ARGS_PACKAGE}_FOUND = ${${ARGS_PACKAGE}_FOUND}")
 
-	# Final print status
-	if (ARGS_PRINT)
-		message(STATUS "Found package: ${ARGS_PACKAGE}")
-	endif ()
+    # Final print status
+    if (ARGS_PRINT)
+        message(STATUS "Found package: ${ARGS_PACKAGE}")
+    endif ()
 endmacro()
 
 function(export_components)
-	# Named arguments::
-	#   PROJECT (string) [${PROJECT_NAME}]: Project name. Also used as prefix
-	#   COMPONENT (string): Target component
-	#   LIB_TYPE (string) : Whether the target is shared/static or general
-	set(possible_LIB_TYPE "static" "shared")
-	#	cmake_parse_arguments(ARGS "" "PROJECT;COMPONENT;LIB_TYPE" "" ${ARGN})
-	cmake_parse_arguments(PARSE_ARGV 0 ARGS
-			""
-			"PROJECT;COMPONENT;LIB_TYPE"
-			"")
-	if (NOT DEFINED ARGS_PROJECT)
-		set(ARGS_PROJECT "${PROJECT_NAME}")
-	endif ()
-	if (DEFINED ARGS_LIB_TYPE AND NOT ARGS_LIB_TYPE IN_LIST possible_LIB_TYPE)
-		message(FATAL_ERROR "Unknown LIB_TYPE passed: ${ARGS_LIB_TYPE}")
-	endif ()
-	if (DEFINED ARGS_COMPONENT AND ARGS_COMPONENT)
-		set(CmakeTarget "${ARGS_PROJECT}Targets-${ARGS_COMPONENT}")
-		if (DEFINED ARGS_LIB_TYPE)
-			set(CmakeTargetFile "${ARGS_PROJECT}Targets_${ARGS_COMPONENT}_${ARGS_LIB_TYPE}.cmake")
-		else ()
-			set(CmakeTargetFile "${ARGS_PROJECT}Targets_${ARGS_COMPONENT}.cmake")
-		endif ()
-	else ()
-		set(CmakeTarget "${ARGS_PROJECT}Targets")
-		if (DEFINED ARGS_LIB_TYPE)
-			set(CmakeTargetFile "${ARGS_PROJECT}Targets_${ARGS_LIB_TYPE}.cmake")
-		else ()
-			set(CmakeTargetFile "${ARGS_PROJECT}Targets.cmake")
-		endif ()
-	endif ()
-	install(EXPORT ${CmakeTarget}
-			FILE ${CmakeTargetFile}
-			NAMESPACE ${ARGS_PROJECT}::
-			DESTINATION ${CMAKE_INSTALL_LIBDIR}/cmake/${ARGS_PROJECT}
-			COMPONENT ${ARGS_PROJECT}_Development)
-	export(EXPORT ${CmakeTarget}
-			FILE ${CmakeTargetFile}
-			NAMESPACE ${ARGS_PROJECT}::)
+    # Named arguments::
+    #   PROJECT (string) [${PROJECT_NAME}]: Project name. Also used as prefix
+    #   COMPONENT (string): Target component
+    #   LIB_TYPE (string) : Whether the target is shared/static or general
+    set(possible_LIB_TYPE "static" "shared")
+    #	cmake_parse_arguments(ARGS "" "PROJECT;COMPONENT;LIB_TYPE" "" ${ARGN})
+    cmake_parse_arguments(PARSE_ARGV 0 ARGS
+            ""
+            "PROJECT;COMPONENT;LIB_TYPE"
+            "")
+    if (NOT DEFINED ARGS_PROJECT)
+        set(ARGS_PROJECT "${PROJECT_NAME}")
+    endif ()
+    if (DEFINED ARGS_LIB_TYPE AND NOT ARGS_LIB_TYPE IN_LIST possible_LIB_TYPE)
+        message(FATAL_ERROR "Unknown LIB_TYPE passed: ${ARGS_LIB_TYPE}")
+    endif ()
+    if (DEFINED ARGS_COMPONENT AND ARGS_COMPONENT)
+        set(CmakeTarget "${ARGS_PROJECT}Targets-${ARGS_COMPONENT}")
+        if (DEFINED ARGS_LIB_TYPE)
+            set(CmakeTargetFile "${ARGS_PROJECT}Targets_${ARGS_COMPONENT}_${ARGS_LIB_TYPE}.cmake")
+        else ()
+            set(CmakeTargetFile "${ARGS_PROJECT}Targets_${ARGS_COMPONENT}.cmake")
+        endif ()
+    else ()
+        set(CmakeTarget "${ARGS_PROJECT}Targets")
+        if (DEFINED ARGS_LIB_TYPE)
+            set(CmakeTargetFile "${ARGS_PROJECT}Targets_${ARGS_LIB_TYPE}.cmake")
+        else ()
+            set(CmakeTargetFile "${ARGS_PROJECT}Targets.cmake")
+        endif ()
+    endif ()
+    install(EXPORT ${CmakeTarget}
+            FILE ${CmakeTargetFile}
+            NAMESPACE ${ARGS_PROJECT}::
+            DESTINATION ${CMAKE_INSTALL_LIBDIR}/cmake/${ARGS_PROJECT}
+    )
+    export(EXPORT ${CmakeTarget}
+            FILE ${${ARGS_PROJECT}_BINARY_DIR}/${CmakeTargetFile}
+            NAMESPACE ${ARGS_PROJECT}::)
 endfunction()
diff --git a/cmake/SpglibConfig.cmake.in b/cmake/SpglibConfig.cmake.in
index 9e15fdf82..5f0bc7c3a 100644
--- a/cmake/SpglibConfig.cmake.in
+++ b/cmake/SpglibConfig.cmake.in
@@ -13,15 +13,43 @@ set(Spglib_Python @SPGLIB_WITH_Python@)
 set(Spglib_OMP @SPGLIB_USE_OMP@)
 set(Spglib_LIB_TYPE @SPGLIB_LIB_TYPE@)
 
+# Workaround for pip build isolation issue
+# https://github.com/pypa/pip/issues/12976
+# Check that this installation is built within scikit-build-core
+# and that wer are rebuilding the same spglib python project
+set(_spglib_built_from_skbuild_project "@SKBUILD_PROJECT_NAME@")
+if(_spglib_built_from_skbuild_project STREQUAL "spglib" AND
+    SKBUILD_PROJECT_NAME STREQUAL "spglib")
+	set(Spglib_FOUND FALSE)
+	return()
+endif()
+
 ## Parse find_package request
 
 if (NOT EXISTS ${CMAKE_CURRENT_LIST_DIR}/PackageCompsHelper.cmake)
 	message(WARNING "Missing helper file PackageCompsHelper.cmake")
 	set(Spglib_FOUND FALSE)
 	return()
-endif()
+endif ()
 
 include(${CMAKE_CURRENT_LIST_DIR}/PackageCompsHelper.cmake)
 find_package_with_comps(PACKAGE Spglib PRINT LOAD_ALL_DEFAULT HAVE_GLOBAL_SHARED_STATIC)
 
 check_required_components(Spglib)
+
+get_property(languages GLOBAL PROPERTY ENABLED_LANGUAGES)
+# For Fortran targets, check that the modules are usable with the current compiler
+if (Fortran IN_LIST languages AND TARGET Spglib::fortran_mod)
+	try_compile(spglib_fortran_try_compile
+			SOURCES ${CMAKE_CURRENT_LIST_DIR}/try_compile.f90
+			LINK_LIBRARIES Spglib::fortran_mod
+	)
+	if (spglib_fortran_try_compile)
+		# If the compilation was successful, use the module version of the library
+		add_library(Spglib::fortran ALIAS Spglib::fortran_mod)
+	else ()
+		# Otherwise, assume it was because of incompatible compiler
+		# Add the bundled `.f90` files as sources instead
+		add_library(Spglib::fortran ALIAS Spglib::fortran_include)
+	endif ()
+endif ()
diff --git a/cmake/compat/cmake_path.cmake b/cmake/compat/cmake_path.cmake
deleted file mode 100644
index 19de37d0f..000000000
--- a/cmake/compat/cmake_path.cmake
+++ /dev/null
@@ -1,20 +0,0 @@
-# Note: This is not an actual replacement of cmake_path, just a minimal implementation for
-# spglib project
-function(cmake_path operator path_var)
-	if (NOT ${operator} STREQUAL APPEND)
-		message(FATAL_ERROR Unsupported operator)
-	endif ()
-
-	set(ARGS_Options)
-	set(ARGS_OneValue "OUTPUT_VARIABLE")
-	set(ARGS_MultiValue)
-	cmake_parse_arguments(ARGS "${ARGS_Options}" "${ARGS_OneValue}" "${ARGS_MultiValue}" ${ARGN})
-
-	if(NOT DEFINED ARGS_OUTPUT_VARIABLE)
-		set(ARGS_OUTPUT_VARIABLE ${path_var})
-	endif ()
-	set(${ARGS_OUTPUT_VARIABLE} ${${path_var}})
-	foreach (path IN LISTS ARGS_UNPARSED_ARGUMENTS)
-		set(${ARGS_OUTPUT_VARIABLE} "${${ARGS_OUTPUT_VARIABLE}}/${path}")
-	endforeach ()
-endfunction()
diff --git a/database/msg/magnetic_hall_symbols.yaml b/database/msg/magnetic_hall_symbols.yaml
index a9a401640..41f214de8 100644
--- a/database/msg/magnetic_hall_symbols.yaml
+++ b/database/msg/magnetic_hall_symbols.yaml
@@ -411,9 +411,9 @@
   "37.182": C 2' -2c
   "37.183": C 2 -2c'
   # type-IV
-  "37.184": C 2' -2c 1c'
-  "37.185": C 2' -2c 1a'
-  "37.186": C 2' -2c 1bc'
+  "37.184": C 2 -2c 1c'
+  "37.185": C 2 -2c 1a'
+  "37.186": C 2 -2c 1bc'
 185: # 38
   "38.187": A 2 -2
   "38.188": A 2 -2 1'
diff --git a/database/ptg2symbol.py b/database/ptg2symbol.py
index 474f7ef03..aea5709e2 100755
--- a/database/ptg2symbol.py
+++ b/database/ptg2symbol.py
@@ -101,7 +101,7 @@
 
     ((( 0, 0,-1),
       ( 0,-1, 0),
-      ( 1, 0, 0)), "2 [-101]"),
+      (-1, 0, 0)), "2 [-101]"),
 
     ((( 0, 0, 1),
       ( 0, 1, 0),
diff --git a/doc/api/develop.md b/doc/api/develop.md
deleted file mode 100644
index 6fc2b0a01..000000000
--- a/doc/api/develop.md
+++ /dev/null
@@ -1,29 +0,0 @@
-# Developer's API
-
-These APIs are for the internal usage and development of Spglib itself.
-
-## Python interface
-
-```{autodoc2-object} spglib.get_pointgroup
-```
-
-```{autodoc2-object} spglib.get_layergroup
-```
-
-```{autodoc2-object} spglib.get_symmetry_layerdataset
-```
-
-```{autodoc2-object} spglib.get_grid_point_from_address
-```
-
-```{autodoc2-object} spglib.get_stabilized_reciprocal_mesh
-```
-
-```{autodoc2-object} spglib.get_grid_points_by_rotations
-```
-
-```{autodoc2-object} spglib.get_BZ_grid_points_by_rotations
-```
-
-```{autodoc2-object} spglib.relocate_BZ_grid_address
-```
diff --git a/doc/api/index.md b/doc/api/index.md
deleted file mode 100644
index fe2f3ce1a..000000000
--- a/doc/api/index.md
+++ /dev/null
@@ -1,9 +0,0 @@
-# API Reference
-
-```{toctree}
----
-maxdepth: 1
----
-Python API <python-api/index>
-Unreleased API <develop>
-```
diff --git a/doc/conf.py b/doc/conf.py
deleted file mode 100644
index d4ee7768d..000000000
--- a/doc/conf.py
+++ /dev/null
@@ -1,113 +0,0 @@
-from spglib import __version__ as version
-
-project = "Spglib"
-copyright = "2009, Atsushi Togo"
-
-extensions = [
-    "sphinx.ext.mathjax",
-    "sphinx.ext.viewcode",
-    "sphinxcontrib.bibtex",
-    "myst_parser",
-    "autodoc2",
-    "sphinx.ext.doctest",
-]
-
-exclude_patterns = [
-    "README.md",
-    "_build",
-]
-source_suffix = {
-    ".md": "markdown",
-    ".rst": "restructuredtext",
-}
-
-# -----------------------------------------------------------------------------
-# MyST
-# -----------------------------------------------------------------------------
-
-myst_enable_extensions = [
-    "amsmath",
-    "dollarmath",
-    "html_admonition",
-    "html_image",
-    "replacements",
-    "smartquotes",
-    "tasklist",
-    "colon_fence",
-]
-
-myst_dmath_double_inline = True
-myst_heading_anchors = 3
-
-# -----------------------------------------------------------------------------
-# BibTeX
-# -----------------------------------------------------------------------------
-
-bibtex_bibfiles = ["references.bib"]
-bibtex_default_style = "unsrt"
-
-# -----------------------------------------------------------------------------
-# Sphinx-book-theme
-# -----------------------------------------------------------------------------
-
-html_theme = "sphinx_book_theme"
-html_title = f"Spglib v{version}"
-html_theme_options = {
-    # https://sphinx-book-theme.readthedocs.io/en/latest/reference.html
-    "repository_url": "https://github.com/spglib/spglib",
-    "use_repository_button": True,
-    "navigation_with_keys": True,
-    "globaltoc_includehidden": "true",
-    "show_toc_level": 3,
-}
-html_static_path = ["_static"]
-
-# -----------------------------------------------------------------------------
-# Autodoc2
-# -----------------------------------------------------------------------------
-autodoc2_output_dir = "api/python-api"
-autodoc2_render_plugin = "myst"
-autodoc2_docstring_parser_regexes = [
-    (r".*", "rst"),
-]
-autodoc2_packages = [
-    {
-        "path": "../python/spglib/spglib.py",
-        "module": "spglib",
-    },
-]
-autodoc2_hidden_objects = ["undoc", "dunder", "private", "inherited"]
-autodoc2_hidden_regexes = [
-    "spglib.get_pointgroup",
-    # Layer group
-    "spglib.get_layergroup",
-    "spglib.get_symmetry_layerdataset",
-    # Kpoints
-    "spglib.get_grid_point_from_address",
-    "spglib.get_stabilized_reciprocal_mesh",
-    "spglib.get_grid_points_by_rotations",
-    "spglib.get_BZ_grid_points_by_rotations",
-    "spglib.relocate_BZ_grid_address",
-]
-
-# -----------------------------------------------------------------------------
-# linkcheck
-# -----------------------------------------------------------------------------
-
-linkcheck_ignore = [
-    # Ignore closed-access links
-    r"https://www.sciencedirect.com/.*",
-    r"https://www.jstor.org/.*",
-    # Cannot check for 403 error only
-    r"https://doi.org/10.1002/qua.20747",
-]
-linkcheck_allowed_redirects = {
-    r"https://doi.org/.*": r".*",
-    r"https://github.com/spglib/spglib/archive/.*": r".*",
-    r"https://spglib.readthedocs.io/.*": r"https://spglib.readthedocs.io/.*",
-    r"https://docs.rs/crate/spglib/": r"https://docs.rs/crate/spglib/.*",
-    r"https://github.com/chrisjsewell/sphinx-autodoc2": r"https://github.com/sphinx-extensions2/sphinx-autodoc2",
-}
-linkcheck_anchors_ignore_for_url = [
-    r"https://github.com",
-]
diff --git a/doc/index.md b/doc/index.md
deleted file mode 100644
index d3b6097bc..000000000
--- a/doc/index.md
+++ /dev/null
@@ -1,65 +0,0 @@
-# Spglib
-
-```{toctree}
----
-maxdepth: 1
-hidden:
----
-   How to install spglib C-API <install>
-   C-APIs <api>
-   Spglib dataset <dataset>
-   Magnetic spglib dataset (Experimental) <magnetic_dataset>
-   Variables <variable>
-   Spglib for Python <python-interface>
-   Rust, Fortran, and Ruby interfaces <interface>
-   Definitions and conventions <definition>
-   References <references>
-   Summary of releases <releases>
-   API Reference <api/index>
-   Developer Documentation <development/develop>
-```
-
-Spglib is a library for finding and handling crystal symmetries
-written in C. There are the [python](python-interface.md),
-{ref}`fortran, rust, and ruby <interfaces>` interfaces.
-
-The detailed algorithm of spglib is described the following text:
-
-- "$\texttt{Spglib}$: a software library for crystal symmetry search",
-  Atsushi Togo and Isao Tanaka,
-  <https://arxiv.org/abs/1808.01590> (written at version 1.10.4)
-
-## Requirements
-
-- C standard: As of version 2.1.0, Spglib explicitly enforces a minimum standard of
-  [C11](https://en.cppreference.com/w/c/11)
-
-## Features
-
-- Find symmetry operations
-- Identify space-group type
-- Wyckoff position assignment
-- Refine crystal structure
-- Find a primitive cell
-- Search irreducible k-points
-
-## For more information
-
-- Repository: https://github.com/spglib/spglib
-- License: BSD-3-Clause
-- Contact: atz.togo@gmail.com
-- Author: Atsushi Togo
-
-## Links
-
-- Documentation (this page): <https://spglib.readthedocs.io/>
-- Repository <https://github.com/spglib/spglib>
-- Conda: <https://anaconda.org/conda-forge/spglib>
-- PyPI: <https://pypi.org/project/spglib/>
-
-## Acknowledgments
-
-Spglib project acknowledges Paweł T. Jochym for deployment and packaging, Yusuke
-Seto for the Crystallographic database, Jingheng Fu for layer group
-implementation, Juan Rodriguez-Carvajal for the Magnetic space-group database,
-Dimitar Pashov for the Fortran interface, and many other contributors.
diff --git a/doc/install.md b/doc/install.md
deleted file mode 100644
index 25a6d7041..000000000
--- a/doc/install.md
+++ /dev/null
@@ -1,66 +0,0 @@
-# How to install spglib C-API
-
-## Download
-
-The source code is downloaded at <https://github.com/spglib/spglib/archive/develop.zip> or you can
-git-clone the spglib repository by
-
-```
-% git clone https://github.com/spglib/spglib.git
-```
-
-## Install
-
-### Unix-like
-
-After expanding source code, go into the source code directory:
-
-```
-% tar xvfz spglib-2.0.0.tar.gz
-% cd spglib-2.0.0
-```
-
-Build and install in `_build` directory by
-
-```bash
-% mkdir _build
-% cd _build
-% cmake ..
-% cmake --build .
-% cmake --install (probably installed under /usr/local)
-```
-
-Or to install under the parent directory,
-
-```bash
-% mkdir _build
-% cd _build
-% cmake -DCMAKE_INSTALL_PREFIX=.. ..
-% cmake --build .
-% cmake --install . --prefix ..
-```
-
-### Windows & Cygwin
-
-For windows, cmake behaves slightly differently and the following
-way is recommended
-
-```bash
-% cmake -DCMAKE_INSTALL_PREFIX="$(shell cygpath -w "${BUILD_DIR}")" ..
-% cmake --build . --config Release
-% cmake --install . --config Release
-```
-
-The detail of the windows installation process is discussed at
-https://github.com/spglib/spglib/issues/118.
-
-## Usage
-
-1. Include `spglib.h`
-2. Link `libsymspg.a` or `libsymspg.so`
-3. A compilation example is shown in
-   [example/README.md](https://github.com/spglib/spglib/blob/develop/example/README.md).
-
-## Example
-
-A few examples are found in [example](https://github.com/spglib/spglib/tree/master/example) directory.
diff --git a/doc/interface.md b/doc/interface.md
deleted file mode 100644
index cd9b6cbda..000000000
--- a/doc/interface.md
+++ /dev/null
@@ -1,49 +0,0 @@
-(interfaces)=
-
-# Rust, Fortran, and Ruby interfaces
-
-The Fortran, and Ruby interfaces are expected to work at a certain
-level, but not supported as well as the Python interface.
-
-## Fortran interface
-
-Fortran interface [spglib.f90](https://github.com/spglib/spglib/blob/master/example/example.f90) is found
-in [example](https://github.com/spglib/spglib/tree/master/example) directory.
-This fortran interface is originally contributed by Dimitar Pashov and has been
-updated by some other people.
-[spglib_f.c](https://github.com/spglib/spglib/blob/master/src/spglib_f.c) is
-obsolete and is not recommended to use.
-
-## Rust interface
-
-Rust interface contributed by Seaton Ullberg. The documentation is
-found at <https://docs.rs/crate/spglib/>.
-
-## Julia interface
-
-[Julia interface](https://juliahub.com/ui/Packages/General/Spglib) contributed by [Qi Zhang](https://github.com/singularitti).
-The documentation is found at <https://singularitti.github.io/Spglib.jl/stable/>.
-
-## Ruby interface
-
-Note that this ruby interface was written in ancient times, so may not
-work with the recent ruby.
-
-The ruby script `symPoscar.rb` in `ruby` directory reads a VASP
-POSCAR formatted file and finds the space-group type. The `-l`
-option refines a slightly distorted structure within tolerance
-specified with the `-s` option. The `-o` option gives the symmetry
-operations of the input structure.
-
-```bash
-% ruby symPoscar.rb POSCAR -s 0.1 -o -l
-```
-
-Some more options are shown with `--help` option:
-
-```bash
-% ruby symPoscar.rb --help
-```
-
-The way to compile the ruby module is explained in
-[ruby/README](https://github.com/spglib/spglib/blob/develop/ruby/README.md).
diff --git a/doc/Makefile b/docs/Makefile
similarity index 100%
rename from doc/Makefile
rename to docs/Makefile
diff --git a/doc/README.md b/docs/README.md
similarity index 93%
rename from doc/README.md
rename to docs/README.md
index f7d932422..652db29c7 100644
--- a/doc/README.md
+++ b/docs/README.md
@@ -4,13 +4,11 @@ This directory contains python-sphinx documentation source.
 
 ## How to compile
 
-Python>=3.8 required for `importlib.metadata`.
+Python>=3.9 is required.
 
 ```shell
 $ pip install -e ".[docs]"
-$ cd doc
-$ make html
-$ sphinx-autobuild . _build
+$ sphinx-autobuild docs docs/_build
 ```
 
 ## Source files
diff --git a/doc/_static/change-of-basis.ai b/docs/_static/change-of-basis.ai
similarity index 100%
rename from doc/_static/change-of-basis.ai
rename to docs/_static/change-of-basis.ai
diff --git a/doc/_static/change-of-basis.png b/docs/_static/change-of-basis.png
similarity index 100%
rename from doc/_static/change-of-basis.png
rename to docs/_static/change-of-basis.png
diff --git a/doc/api.md b/docs/api.md
similarity index 97%
rename from doc/api.md
rename to docs/api.md
index 644960611..fc9d03c12 100644
--- a/doc/api.md
+++ b/docs/api.md
@@ -7,7 +7,7 @@
 **New in version 1.8.3**
 
 Version number of spglib is obtained. These three functions return
-integers that correspond to spglib version \[major\].\[minor\].\[micro\].
+integers that correspond to spglib version [major].[minor].[micro].
 
 ## Error
 
@@ -98,7 +98,7 @@ science.
 
 For an input unit cell structure, symmetry operations of the crystal
 are searched. Then they are compared with the crystallographic
-database and the space group type is determined.  The result is
+database and the space group type is determined. The result is
 returned as the `SpglibDataset` structure as a dataset.
 
 The detail of the dataset is given at [](dataset.md).
@@ -136,7 +136,7 @@ SpglibDataset * spg_get_dataset_with_hall_number(const double lattice[3][3],
 
 where `hall_number` is used to specify the choice. The possible
 choices and those serial numbers are found at [list of space groups
-(Seto's web site)](https://yseto.net/?page_id=29&lang=en).
+(Seto's web site)](https://yseto.net/en/sg/sg1).
 The crystal structure has to possess the space-group type of the Hall
 symbol. If the symmetry search fails or the specified `hall_number`
 is not in the list of Hall symbols for the space group type of the
@@ -242,7 +242,7 @@ in the case that the input unit cell is a primitive cell.
 vectors with adjusting the positions of atoms to nearest exact
 positions according to crystal symmetry. However the crystal can be
 rotated in Cartesian coordinates by the idealization of the basis
-vectors.  `no_idealize=1` disables this. The detail of the
+vectors. `no_idealize=1` disables this. The detail of the
 idealization (`no_idealize=0`) is written at
 {ref}`def_idealize_cell`. `no_idealize=1` may be useful when we want
 to leave basis vectors and atomic positions in Cartesian coordinates
@@ -347,11 +347,11 @@ typedef struct {
     char international_full[20];
     char international[32];
     char schoenflies[7];
-    char hall_symbol[17];
     int hall_number;
+    char hall_symbol[17];
     char choice[6];
-    char pointgroup_schoenflies[4];
     char pointgroup_international[6];
+    char pointgroup_schoenflies[4];
     int arithmetic_crystal_class_number;
     char arithmetic_crystal_class_symbol[7];
 } SpglibSpacegroupType;
@@ -378,14 +378,18 @@ SpglibSpacegroupType spg_get_spacegroup_type_from_symmetry(
 );
 ```
 
-The `SpglibSpacegroupType` structure is explained at {ref}`api_spg_spacegroup_type`.
-The parameter `lattice` is used as the distance measure for `symprec`. If it
-is unknown, the following may be a reasonable choice.
+The `SpglibSpacegroupType` structure is explained at
+{ref}`api_spg_spacegroup_type`. The parameter `lattice` should be the same as
+that used to find `rotations` and `translations`. If it is unknown, the
+following may be a possible choice:
 
 ```
 lattice[3][3] = {{1, 0, 0}, {0, 1, 0}, {0, 0, 1}};
 ```
 
+unless the `rotations` and `translations` were obtained for an unusual (very
+oblique) choice of basis vectors.
+
 ## Magnetic symmetry
 
 ### `spg_get_symmetry_with_collinear_spin`
@@ -602,7 +606,7 @@ element. No grid mesh shift is made if 0 is set for `is_shift`.
 The reducible uniform grid points are returned in fractional coordinates
 as `grid_address`. A map between reducible and irreducible points are
 returned as `map` as in the indices of `grid_address`. The number of
-the irreducible k-points are returned as the return value.  The time
+the irreducible k-points are returned as the return value. The time
 reversal symmetry is imposed by setting `is_time_reversal` 1.
 
 Grid points are stored in the order that runs left most element
@@ -620,7 +624,7 @@ first, e.g. (4x4x4 mesh).
  ....      ]
 ```
 
-where the first index runs first.  k-qpoints are calculated by
+where the first index runs first. k-qpoints are calculated by
 `(grid_address + is_shift / 2) / mesh`. A grid point index is
 recovered from `grid_address` by `numpy.dot(grid_address % mesh, [1, mesh[0], mesh[0] * mesh[1]])` in Python-numpy notation, where
 `%` always returns non-negative integers. The order of
diff --git a/docs/api/develop.md b/docs/api/develop.md
new file mode 100644
index 000000000..8c2fdc17b
--- /dev/null
+++ b/docs/api/develop.md
@@ -0,0 +1,37 @@
+# Developer's API
+
+These APIs are for the internal usage and development of Spglib itself.
+
+## Python interface
+
+```{eval-rst}
+.. autofunction:: spglib.spglib.get_pointgroup
+```
+
+```{eval-rst}
+.. autofunction:: spglib.spglib.get_layergroup
+```
+
+```{eval-rst}
+.. autofunction:: spglib.spglib.get_symmetry_layerdataset
+```
+
+```{eval-rst}
+.. autofunction:: spglib.spglib.get_grid_point_from_address
+```
+
+```{eval-rst}
+.. autofunction:: spglib.spglib.get_stabilized_reciprocal_mesh
+```
+
+```{eval-rst}
+.. autofunction:: spglib.spglib.get_grid_points_by_rotations
+```
+
+```{eval-rst}
+.. autofunction:: spglib.spglib.get_BZ_grid_points_by_rotations
+```
+
+```{eval-rst}
+.. autofunction:: spglib.spglib.relocate_BZ_grid_address
+```
diff --git a/docs/api/index.md b/docs/api/index.md
new file mode 100644
index 000000000..71f56b4ea
--- /dev/null
+++ b/docs/api/index.md
@@ -0,0 +1,9 @@
+# API Reference
+
+```{toctree}
+---
+maxdepth: 1
+---
+Python API <python-api>
+Unreleased API <develop>
+```
diff --git a/docs/api/python-api.md b/docs/api/python-api.md
new file mode 100644
index 000000000..efcbbdb30
--- /dev/null
+++ b/docs/api/python-api.md
@@ -0,0 +1,6 @@
+# Python API
+
+```{eval-rst}
+.. automodule:: spglib.spglib
+   :members:
+```
diff --git a/doc/codespell.txt b/docs/codespell.txt
similarity index 75%
rename from doc/codespell.txt
rename to docs/codespell.txt
index 769701ba0..a277e38b4 100644
--- a/doc/codespell.txt
+++ b/docs/codespell.txt
@@ -2,3 +2,4 @@ te
 nd
 inout
 crate
+Mater
diff --git a/docs/conf.py b/docs/conf.py
new file mode 100644
index 000000000..ebc4c2552
--- /dev/null
+++ b/docs/conf.py
@@ -0,0 +1,120 @@
+import importlib.metadata
+
+project = "Spglib"
+copyright = "2009, Atsushi Togo"
+
+extensions = [
+    "sphinx.ext.mathjax",
+    "sphinx.ext.viewcode",
+    "sphinx.ext.autodoc",
+    "sphinx_autodoc_typehints",
+    "sphinxcontrib.bibtex",
+    "myst_parser",
+    "sphinx.ext.doctest",
+    "sphinx.ext.extlinks",
+    "sphinx.ext.intersphinx",
+    "sphinx_tippy",
+]
+
+exclude_patterns = [
+    "README.md",
+    "_build",
+]
+source_suffix = {
+    ".md": "markdown",
+    ".rst": "restructuredtext",
+}
+
+# -----------------------------------------------------------------------------
+# MyST
+# -----------------------------------------------------------------------------
+
+myst_enable_extensions = [
+    "amsmath",
+    "dollarmath",
+    "html_admonition",
+    "html_image",
+    "replacements",
+    "smartquotes",
+    "tasklist",
+    "colon_fence",
+]
+
+myst_dmath_double_inline = True
+myst_heading_anchors = 3
+
+# -----------------------------------------------------------------------------
+# BibTeX
+# -----------------------------------------------------------------------------
+
+bibtex_bibfiles = ["references.bib"]
+bibtex_default_style = "unsrt"
+
+# -----------------------------------------------------------------------------
+# Sphinx-book-theme
+# -----------------------------------------------------------------------------
+
+html_theme = "sphinx_book_theme"
+html_title = f"Spglib v{importlib.metadata.version('spglib')}"
+html_theme_options = {
+    # https://sphinx-book-theme.readthedocs.io/en/latest/reference.html
+    "repository_url": "https://github.com/spglib/spglib",
+    "use_repository_button": True,
+    "navigation_with_keys": True,
+    "globaltoc_includehidden": "true",
+    "show_toc_level": 3,
+}
+html_static_path = ["_static"]
+
+# -----------------------------------------------------------------------------
+# linkcheck
+# -----------------------------------------------------------------------------
+
+linkcheck_ignore = [
+    # Ignore closed-access links
+    r"https://www.sciencedirect.com/.*",
+    r"https://www.jstor.org/.*",
+    # Cannot check for 403 error only
+    r"https://doi.org/10.1002/qua.20747",
+    r"https://doi.org/10.1080/27660400.2024.2384822",
+    # Getting 403 error (maybe because cloudflare)
+    r"https://.*\.iucr.org/",
+    # No need to check these
+    r"https://github.com/spglib/spglib/pull/.*",
+]
+linkcheck_allowed_redirects = {
+    r"https://doi.org/.*": r".*",
+    r"https://github.com/spglib/spglib/archive/.*": r".*",
+    r"https://spglib.readthedocs.io/.*": r"https://spglib.readthedocs.io/.*",
+    r"https://docs.rs/crate/spglib/": r"https://docs.rs/crate/spglib/.*",
+    r"https://github.com/chrisjsewell/sphinx-autodoc2": r"https://github.com/sphinx-extensions2/sphinx-autodoc2",
+    r"https://github.com/spglib/spglib/tree/.*": r"https://github.com/spglib/spglib/blob/.*",
+}
+linkcheck_anchors_ignore_for_url = [
+    r"https://github.com",
+]
+
+# -----------------------------------------------------------------------------
+# extlinks
+# -----------------------------------------------------------------------------
+
+extlinks = {
+    "issue": ("https://github.com/spglib/spglib/issues/%s", "issue %s"),
+    "path": ("https://github.com/spglib/spglib/tree/develop/%s", "%s"),
+    "user": ("https://github.com/%s", "%s"),
+}
+
+# -----------------------------------------------------------------------------
+# intersphinx and tippy
+# -----------------------------------------------------------------------------
+
+intersphinx_mapping = {
+    "cmake": ("https://cmake.org/cmake/help/latest", None),
+    "scikit": ("https://scikit-build-core.readthedocs.io/en/latest/", None),
+}
+
+tippy_rtd_urls = [
+    # Only works with RTD hosted intersphinx
+    # "https://cmake.org/cmake/help/latest",
+    "https://scikit-build-core.readthedocs.io/en/latest/",
+]
diff --git a/doc/dataset.md b/docs/dataset.md
similarity index 97%
rename from doc/dataset.md
rename to docs/dataset.md
index acf2eb986..4ec8f81bb 100644
--- a/doc/dataset.md
+++ b/docs/dataset.md
@@ -51,13 +51,13 @@ Crystallography (ITA).
 ### `hall_number`
 
 The serial number from 1 to 530 which are found at [list of space
-groups (Seto's web site)](https://yseto.net/?page_id=29%3E). Be
+groups (Seto's web site)](https://yseto.net/en/sg/sg1). Be
 sure that this is not a standard crystallographic definition as far as
 the author of spglib knows.
 
 ### `international_symbol`
 
-The (full) Hermann–Mauguin notation of space group type is given by .
+The (full) Hermann-Mauguin notation of space group type is given by .
 
 ### `hall_symbol`
 
@@ -116,7 +116,7 @@ cell to the atomic indices of symmetrically independent atom, such as
 `[0, 0, 0, 0, 4, 4, 4, 4]`, where the symmetrically independent
 atomic indices are 0 and
 4\. We can see that the atoms from 0 to 3 are mapped to 0 and those
-from 4 to 7 are mapped to 4.  The number of elements in
+from 4 to 7 are mapped to 4. The number of elements in
 `equivalent_atoms` is same as the number of atoms in the input unit
 cell, which is given by `n_atoms`.
 
@@ -244,7 +244,7 @@ is obtained.
 %    groups (Seto's web site)](http://pmsl.planet.sci.kobe-u.ac.jp/~seto/?page_id=37&lang=en).
 
 `pointgroup_symbol` is the symbol of the crystallographic point
-group in the Hermann–Mauguin notation. There are 32 crystallographic
+group in the Hermann-Mauguin notation. There are 32 crystallographic
 point groups
 
 ```
diff --git a/doc/definition.md b/docs/definition.md
similarity index 99%
rename from doc/definition.md
rename to docs/definition.md
index a70b79c4c..fcf9ab8fd 100644
--- a/doc/definition.md
+++ b/docs/definition.md
@@ -419,7 +419,7 @@ change-of-basis transformation explained above.
 ### Rotation introduced by idealization
 
 In the idealization step presented above, the input unit cell crystal
-structure can be rotated in the Cartesian coordinates.  The rotation
+structure can be rotated in the Cartesian coordinates. The rotation
 matrix $\boldsymbol{R}$ of this rotation is defined by
 
 $$
@@ -801,7 +801,7 @@ which is (in row vectors)
 
 This is different from the standardized basis vectors **after**
 idealization $( \bar{\mathbf{a}}_\mathrm{s} \;
-\bar{\mathbf{b}}_\mathrm{s} \; \bar{\mathbf{c}}_\mathrm{s} )$.  Unless
+\bar{\mathbf{b}}_\mathrm{s} \; \bar{\mathbf{c}}_\mathrm{s} )$. Unless
 this crystal structure is distorted from the crystal structure that
 has the ideal symmetry, this means that the crystal was rotated
 rigidly in the idealization step by
diff --git a/doc/development/develop.md b/docs/development/develop.md
similarity index 100%
rename from doc/development/develop.md
rename to docs/development/develop.md
diff --git a/doc/development/magnetic_symmetry_flags.md b/docs/development/magnetic_symmetry_flags.md
similarity index 100%
rename from doc/development/magnetic_symmetry_flags.md
rename to docs/development/magnetic_symmetry_flags.md
diff --git a/doc/development/performance.md b/docs/development/performance.md
similarity index 100%
rename from doc/development/performance.md
rename to docs/development/performance.md
diff --git a/docs/index.md b/docs/index.md
new file mode 100644
index 000000000..c16768ace
--- /dev/null
+++ b/docs/index.md
@@ -0,0 +1,86 @@
+# Spglib
+
+```{toctree}
+---
+maxdepth: 1
+hidden:
+---
+   How to install spglib C-API <install>
+   C-APIs <api>
+   Spglib dataset <dataset>
+   Magnetic spglib dataset (Experimental) <magnetic_dataset>
+   Variables <variable>
+   Spglib for Python <python-interface>
+   Rust, Fortran, and Ruby interfaces <interface>
+   Definitions and conventions <definition>
+   References <references>
+   Summary of releases <releases>
+   API Reference <api/index>
+   Developer Documentation <development/develop>
+```
+
+Spglib is a library for finding and handling crystal symmetries
+written in C. There are the [python](python-interface.md),
+{ref}`fortran, rust, and ruby <interfaces>` interfaces.
+
+The detailed algorithm of spglib is described the following text:
+
+- "$\texttt{Spglib}$: a software library for crystal symmetry search", Atsushi
+  Togo, Kohei Shinohara, and Isao Tanaka, Sci. Technol. Adv. Mater., Meth. 4,
+  2384822-2384836 (2024)
+  \[[link-sg](https://doi.org/10.1080/27660400.2024.2384822)\]
+- "Algorithms for magnetic symmetry operation search and identification of
+  magnetic space group from magnetic crystal structure", Kohei Shinohara,
+  Atsushi Togo, and Isao Tanaka, Acta Cryst. A 79, 390-398 (2023)
+  \[[link-msg](https://doi.org/10.1107/S2053273323005016)\]
+
+## Requirements
+
+- C standard: As of version 2.1.0, Spglib explicitly enforces a minimum standard of
+  [C11](https://en.cppreference.com/w/c/11.html)
+
+## Features
+
+- Find symmetry operations
+- Identify space-group type
+- Wyckoff position assignment
+- Refine crystal structure
+- Find a primitive cell
+- Search irreducible k-points
+
+## For more information
+
+- Repository: <https://github.com/spglib/spglib>
+- License: BSD-3-Clause
+
+## Links
+
+- Documentation (this page): <https://spglib.readthedocs.io/>
+- Repository <https://github.com/spglib/spglib>
+- Conda: <https://anaconda.org/conda-forge/spglib>
+- PyPI: <https://pypi.org/project/spglib/>
+
+## Contributors
+
+Spglib thrives from the contributions of the community, and we would like to thank each and every one of [the contributors][contributors] as well as everyone participating in the [issue] and [discussion] forums.
+
+The current main developers of Spglib are:
+
+- {user}`Atsushi Togo <atztogo>` (National Institute for Materials Science)
+- {user}`Kohei Shinohara <lan496>`
+- {user}`Cristian Le <LecrisUT>`
+
+## Acknowledgments
+
+Spglib development is supported by
+
+- National Institute for Materials Science
+
+Spglib project acknowledges Paweł T. Jochym for deployment and packaging, Yusuke
+Seto for the Crystallographic database, Jingheng Fu for layer group
+implementation, Juan Rodriguez-Carvajal for the Magnetic space-group database,
+Dimitar Pashov for the Fortran interface, and many other contributors.
+
+[contributors]: https://github.com/spglib/spglib/graphs/contributors
+[discussion]: https://github.com/spglib/spglib/discussions
+[issue]: https://github.com/spglib/spglib/issues
diff --git a/docs/install.md b/docs/install.md
new file mode 100644
index 000000000..91078e38e
--- /dev/null
+++ b/docs/install.md
@@ -0,0 +1,64 @@
+# How to install spglib C-API
+
+## Download
+
+The source code is downloaded at <https://github.com/spglib/spglib/releases> or you can
+git-clone the spglib repository by
+
+```
+% git clone https://github.com/spglib/spglib.git
+```
+
+## Install
+
+### Unix-like
+
+After expanding source code, go into the source code directory:
+
+```
+% tar xvfz spglib-2.0.0.tar.gz
+% cd spglib-2.0.0
+```
+
+Build and install in `_build` directory by
+
+```bash
+% mkdir _build
+% cd _build
+% cmake ..
+% cmake --build .
+% cmake --install (probably installed under /usr/local)
+```
+
+Or to install under the parent directory,
+
+```bash
+% mkdir _build
+% cd _build
+% cmake -DCMAKE_INSTALL_PREFIX=.. ..
+% cmake --build .
+% cmake --install . --prefix ..
+```
+
+### Windows & Cygwin
+
+For windows, cmake behaves slightly differently and the following
+way is recommended
+
+```bash
+% cmake -DCMAKE_INSTALL_PREFIX="$(shell cygpath -w "${BUILD_DIR}")" ..
+% cmake --build . --config Release
+% cmake --install . --config Release
+```
+
+The detail of the windows installation process is discussed in {issue}`118`.
+
+## Usage
+
+1. Include `spglib.h`
+2. Link `libsymspg.a` or `libsymspg.so`
+3. A compilation example is shown in {path}`example/README.md`.
+
+## Example
+
+A few examples are found in {path}`example` directory.
diff --git a/docs/interface.md b/docs/interface.md
new file mode 100644
index 000000000..78771d828
--- /dev/null
+++ b/docs/interface.md
@@ -0,0 +1,45 @@
+(interfaces)=
+
+# Rust, Fortran, and Ruby interfaces
+
+The Fortran, and Ruby interfaces are expected to work at a certain
+level, but not supported as well as the Python interface.
+
+## Fortran interface
+
+Fortran interface is found in {path}`fortran/spglib_f08.F90`.
+This fortran interface is originally contributed by Dimitar Pashov and has been
+updated by some other people.
+
+## Rust interface
+
+Rust interface contributed by Seaton Ullberg. The documentation is
+found at <https://docs.rs/crate/spglib/>.
+
+## Julia interface
+
+[Julia interface](https://juliahub.com/ui/Packages/General/Spglib) contributed by [Qi Zhang](https://github.com/singularitti).
+The documentation is found at <https://singularitti.github.io/Spglib.jl/stable/>.
+
+## Ruby interface
+
+Note that this ruby interface was written in ancient times, so may not
+work with the recent ruby.
+
+The ruby script `symPoscar.rb` in `ruby` directory reads a VASP
+POSCAR formatted file and finds the space-group type. The `-l`
+option refines a slightly distorted structure within tolerance
+specified with the `-s` option. The `-o` option gives the symmetry
+operations of the input structure.
+
+```bash
+% ruby symPoscar.rb POSCAR -s 0.1 -o -l
+```
+
+Some more options are shown with `--help` option:
+
+```bash
+% ruby symPoscar.rb --help
+```
+
+The way to compile the ruby module is explained in {path}`ruby/README.md`.
diff --git a/doc/magnetic_dataset.md b/docs/magnetic_dataset.md
similarity index 100%
rename from doc/magnetic_dataset.md
rename to docs/magnetic_dataset.md
diff --git a/doc/python-interface.md b/docs/python-interface.md
similarity index 84%
rename from doc/python-interface.md
rename to docs/python-interface.md
index e58535eba..db7f279e3 100644
--- a/doc/python-interface.md
+++ b/docs/python-interface.md
@@ -25,13 +25,6 @@ To install it use the standard pip install commands:
 $ pip install spglib
 ```
 
-Release candidates can be found at the equivalent [PyPI testing project page](https://pypi.org/project/spglib/).
-You can test a specific release candidate locally using the following command:
-
-```console
-$ pip install -i https://test.pypi.org/simple/ spglib==2.1.0rc1
-```
-
 ### Using conda
 
 We also maintain a [conda package](https://anaconda.org/conda-forge/spglib) which you
@@ -129,11 +122,11 @@ except ImportError:
 ## Version number
 
 In version 1.8.3 or later, the version number is obtained by
-`spglib.__version__` or {func}`spglib.get_version`.
+`spglib.__version__` or {func}`spglib.spglib.get_version`.
 
 ## Example
 
-Examples are found in [examples](https://github.com/spglib/spglib/tree/master/python/examples) directory.
+Examples are found in {path}`example/python_api` directory.
 
 (py_variables)=
 
@@ -186,8 +179,10 @@ positions = [[0.0, 0.0, 0.0], # Al
 numbers = [1, 2, 2, 2]        # Al, Ni, Ni, Ni
 ```
 
-Version 1.9.5 or later: The methods that use the crystal structure
-will return `None` when a crystal structure is not properly given.
+```{note}
+When a crystal structure is not properly given, `TypeError` will be raised.
+For previous versions between 1.9.5 and 2.3.1, `None` will be returned for the invalid input.
+```
 
 ### Symmetry tolerance (`symprec`, `angle_tolerance`, `mag_symprec`)
 
@@ -199,66 +194,49 @@ details, see {ref}`variables_symprec`, {ref}`variables_angle_tolerance`, and
 
 ### Version
 
-```{autodoc2-summary}
-  spglib.get_version
-```
+- {py:func}`spglib.spglib.get_version`
 
 ### Error
 
-```{autodoc2-summary}
-  spglib.get_error_message
-```
+- {py:func}`spglib.spglib.get_error_message`
 
 ### Space-group symmetry search
 
-```{autodoc2-summary}
-  spglib.get_symmetry
-  spglib.get_symmetry_dataset
-```
+- {py:func}`spglib.spglib.get_symmetry`
+- {py:func}`spglib.spglib.get_symmetry_dataset`
 
 ### Space-group type search
 
-```{autodoc2-summary}
-  spglib.get_spacegroup
-```
+- {py:func}`spglib.spglib.get_spacegroup`
 
 ### Standardization and finding primitive cell
 
-```{autodoc2-summary}
-  spglib.standardize_cell
-  spglib.find_primitive
-  spglib.refine_cell
-```
+- {py:func}`spglib.spglib.standardize_cell`
+- {py:func}`spglib.spglib.find_primitive`
+- {py:func}`spglib.spglib.refine_cell`
 
 ### Space-group dataset access
 
-```{autodoc2-summary}
-  spglib.get_symmetry_from_database
-  spglib.get_spacegroup_type
-  spglib.get_spacegroup_type_from_symmetry
-```
+- {py:func}`spglib.spglib.get_symmetry_from_database`
+- {py:func}`spglib.spglib.get_spacegroup_type`
+- {py:func}`spglib.spglib.get_spacegroup_type_from_symmetry`
 
 ### Magnetic symmetry
 
-```{autodoc2-summary}
-  spglib.get_magnetic_symmetry
-  spglib.get_magnetic_symmetry_dataset
-  spglib.get_magnetic_spacegroup_type
-  spglib.get_magnetic_symmetry_from_database
-```
+- {py:func}`spglib.spglib.get_magnetic_symmetry`
+- {py:func}`spglib.spglib.get_magnetic_symmetry_dataset`
+- {py:func}`spglib.spglib.get_magnetic_spacegroup_type`
+- {py:func}`spglib.spglib.get_magnetic_spacegroup_type_from_symmetry`
+- {py:func}`spglib.spglib.get_magnetic_symmetry_from_database`
 
 ### Lattice reduction
 
-```{autodoc2-summary}
-  spglib.niggli_reduce
-  spglib.delaunay_reduce
-```
+- {py:func}`spglib.spglib.niggli_reduce`
+- {py:func}`spglib.spglib.delaunay_reduce`
 
 ### Kpoints
 
-```{autodoc2-summary}
-  spglib.get_ir_reciprocal_mesh
-```
+- {py:func}`spglib.spglib.get_ir_reciprocal_mesh`
 
 ```python
 mapping, grid = get_ir_reciprocal_mesh(mesh, cell, is_shift=[0, 0, 0])
@@ -333,6 +311,6 @@ print((grid[np.unique(mapping)] + [0.5, 0.5, 0.5]) / mesh)
 ```{caution} Following functions are deprecated!
 ```
 
-```{autodoc2-summary}
-  spglib.get_hall_number_from_symmetry
+```{eval-rst}
+.. autofunction:: spglib.spglib.get_hall_number_from_symmetry
 ```
diff --git a/doc/references.bib b/docs/references.bib
similarity index 100%
rename from doc/references.bib
rename to docs/references.bib
diff --git a/doc/references.md b/docs/references.md
similarity index 100%
rename from doc/references.md
rename to docs/references.md
diff --git a/doc/releases.md b/docs/releases.md
similarity index 100%
rename from doc/releases.md
rename to docs/releases.md
diff --git a/doc/variable.md b/docs/variable.md
similarity index 100%
rename from doc/variable.md
rename to docs/variable.md
diff --git a/example/.fmf/version b/example/.fmf/version
deleted file mode 100644
index d00491fd7..000000000
--- a/example/.fmf/version
+++ /dev/null
@@ -1 +0,0 @@
-1
diff --git a/example/c_api b/example/c_api
new file mode 120000
index 000000000..da97b6a33
--- /dev/null
+++ b/example/c_api
@@ -0,0 +1 @@
+../test/example/c_api/
\ No newline at end of file
diff --git a/example/c_api/CMakeLists.txt b/example/c_api/CMakeLists.txt
deleted file mode 100644
index 7d1d004be..000000000
--- a/example/c_api/CMakeLists.txt
+++ /dev/null
@@ -1,14 +0,0 @@
-cmake_minimum_required(VERSION 3.6)
-project(example_spglib LANGUAGES C)
-
-set(CMAKE_C_STANDARD 11)
-set(CMAKE_C_STANDARD_REQUIRED ON)
-set(CMAKE_C_EXTENSIONS ON)
-
-find_package(Spglib REQUIRED)
-
-add_executable(example example.c)
-add_executable(example_full example_full.c)
-
-target_link_libraries(example PRIVATE Spglib::symspg)
-target_link_libraries(example_full PRIVATE Spglib::symspg)
diff --git a/example/c_api/main.fmf b/example/c_api/main.fmf
deleted file mode 100644
index f2044e4e0..000000000
--- a/example/c_api/main.fmf
+++ /dev/null
@@ -1,5 +0,0 @@
-summary:
-  C api example
-require+:
-  - gcc-gfortran
-tag+: [ c_api ]
diff --git a/example/fortran_api b/example/fortran_api
new file mode 120000
index 000000000..8a8d6056a
--- /dev/null
+++ b/example/fortran_api
@@ -0,0 +1 @@
+../test/example/fortran_api/
\ No newline at end of file
diff --git a/example/fortran_api/CMakeLists.txt b/example/fortran_api/CMakeLists.txt
deleted file mode 100644
index f05f07b54..000000000
--- a/example/fortran_api/CMakeLists.txt
+++ /dev/null
@@ -1,10 +0,0 @@
-cmake_minimum_required(VERSION 3.6)
-project(example_spglib LANGUAGES Fortran)
-
-find_package(Spglib REQUIRED COMPONENTS fortran)
-
-add_executable(example example.F90)
-add_executable(example_full example_full.F90)
-
-target_link_libraries(example PRIVATE Spglib::fortran)
-target_link_libraries(example_full PRIVATE Spglib::fortran)
diff --git a/example/fortran_api/main.fmf b/example/fortran_api/main.fmf
deleted file mode 100644
index cf1c07f6f..000000000
--- a/example/fortran_api/main.fmf
+++ /dev/null
@@ -1,5 +0,0 @@
-summary:
-  Fortran api example
-require+:
-  - gcc-gfortran
-tag+: [ fortran_api ]
diff --git a/example/main.fmf b/example/main.fmf
deleted file mode 100644
index bf9495673..000000000
--- a/example/main.fmf
+++ /dev/null
@@ -1,8 +0,0 @@
-tag: [ examples ]
-require:
-  - cmake
-  - rsync
-  - tree
-framework: beakerlib
-path: /
-test: ./test.sh
diff --git a/example/python_api b/example/python_api
new file mode 120000
index 000000000..e8fab1e80
--- /dev/null
+++ b/example/python_api
@@ -0,0 +1 @@
+../test/example/python_api/
\ No newline at end of file
diff --git a/example/python_api/example.py b/example/python_api/example.py
deleted file mode 100644
index 37da0014d..000000000
--- a/example/python_api/example.py
+++ /dev/null
@@ -1,29 +0,0 @@
-"""Example to use get_symmetry_dataset with Wurtzite structure input (P6_3mc)."""
-from spglib import get_symmetry_dataset
-
-lattice = [[3.111, 0, 0], [-1.5555, 2.6942050311733885, 0], [0, 0, 4.988]]
-position = [
-    [1.0 / 3, 2.0 / 3, 0.0],
-    [2.0 / 3, 1.0 / 3, 0.5],
-    [1.0 / 3, 2.0 / 3, 0.6181],
-    [2.0 / 3, 1.0 / 3, 0.1181],
-]
-types = [1, 1, 2, 2]
-symprec = 1e-5
-
-cell = (lattice, position, types)
-dataset = get_symmetry_dataset(cell, symprec=symprec)
-
-print(f'International symbol: {dataset["international"]} ({dataset["number"]})')
-print(f'Hall symbol: {dataset["hall"]}')
-print("Wyckoff letters: ", end="")
-print(" ".join([f"{w}" for w in dataset["wyckoffs"]]))
-print("Equivalent atoms:")
-for i, equiv_atom in enumerate(dataset["equivalent_atoms"]):
-    print(f"{i} -> {equiv_atom}")
-print("Space group operations:")
-for i, (r, t) in enumerate(zip(dataset["rotations"], dataset["translations"])):
-    print(f"--- {i + 1} ---")
-    for vec in r:
-        print(f"{vec[0]:2d} {vec[1]:2d} {vec[2]:2d}")
-    print(f"{t[0]:.5f} {t[1]:.5f} {t[2]:.5f}")
diff --git a/example/python_api/main.fmf b/example/python_api/main.fmf
deleted file mode 100644
index 56a31d5d7..000000000
--- a/example/python_api/main.fmf
+++ /dev/null
@@ -1,10 +0,0 @@
-summary:
-  Python api example
-require:
-  - python3
-framework: shell
-path: /python_api
-test: |
-  python3 ./example.py
-  python3 ./example_full.py
-tag+: [ python_api ]
diff --git a/example/test.sh b/example/test.sh
deleted file mode 100755
index 5f8e335df..000000000
--- a/example/test.sh
+++ /dev/null
@@ -1,26 +0,0 @@
-#!/bin/bash
-# vim: dict+=/usr/share/beakerlib/dictionary.vim cpt=.,w,b,u,t,i,k
-# shellcheck disable=all
-source /usr/share/beakerlib/beakerlib.sh || exit 1
-
-rlJournalStart
-    rlPhaseStartSetup
-        rlRun "tmp=\$(mktemp -d)" 0 "Create tmp directory"
-		rlRun "rsync -r .$TMT_TEST_NAME/ $tmp" 0 "Copy example project"
-        rlRun "pushd $tmp"
-        rlRun "tree" 0 "Show directory tree"
-        rlRun "set -o pipefail"
-    rlPhaseEnd
-
-    rlPhaseStartTest
-    	rlRun "cmake -B ./build"
-    	rlRun "cmake --build ./build"
-    	rlRun "./build/example"
-    	rlRun "./build/example_full"
-    rlPhaseEnd
-
-    rlPhaseStartCleanup
-        rlRun "popd"
-        rlRun "rm -r $tmp" 0 "Remove tmp directory"
-    rlPhaseEnd
-rlJournalEnd
diff --git a/fortran/CMakeLists.txt b/fortran/CMakeLists.txt
index 02622541b..718925281 100644
--- a/fortran/CMakeLists.txt
+++ b/fortran/CMakeLists.txt
@@ -1,62 +1,188 @@
-# Main fortran wrapper
+cmake_minimum_required(VERSION 3.25...3.29)
+
+#[=============================================================================[
+#                           Basic project definition                           #
+]=============================================================================]
+
+list(APPEND CMAKE_MESSAGE_CONTEXT Fortran)
+
+if (NOT COMMAND dynamic_version)
+    include(../cmake/DynamicVersion.cmake)
+endif ()
+# Get dynamic version and save it to PROJECT_VERSION
+dynamic_version(
+        PROJECT_PREFIX Spglib_Fortran_
+        PROJECT_SOURCE ${CMAKE_CURRENT_SOURCE_DIR}/..
+        FALLBACK_VERSION 0.0.0
+        OUTPUT_VERSION_FULL Spglib_Fortran_VERSION_FULL
+        OUTPUT_COMMIT Spglib_Fortran_COMMIT
+)
+
+project(Spglib_Fortran
+        VERSION ${PROJECT_VERSION}
+        LANGUAGES Fortran
+)
+
+#[=============================================================================[
+#                                   Options                                   #
+]=============================================================================]
+
+option(SPGLIB_INSTALL "Spglib: Install project" ${PROJECT_IS_TOP_LEVEL})
+option(SPGLIB_SHARED_LIBS "Spglib: Build as a shared library" ${PROJECT_IS_TOP_LEVEL})
+if (SPGLIB_INSTALL)
+    # CMake does not properly support fortran module installation paths.
+    # Adapting the standard from fortran-stdlib
+    # https://gitlab.kitware.com/cmake/cmake/-/issues/19608
+    # https://discourse.cmake.org/t/api-design-c-modules-source-listings-and-interface-properties/5389/14
+    cmake_path(APPEND CMAKE_INSTALL_INCLUDEDIR ${PROJECT_NAME} "${CMAKE_Fortran_COMPILER_ID}-${CMAKE_Fortran_COMPILER_VERSION}"
+            OUTPUT_VARIABLE _DEFAULT_CMAKE_INSTALL_MODULEDIR)
+    set(CMAKE_INSTALL_MODULEDIR ${_DEFAULT_CMAKE_INSTALL_MODULEDIR}
+            CACHE STRING
+            "Fortran module installation path (Not a cmake native variable)"
+    )
+endif ()
+
+#[=============================================================================[
+#                            Project configuration                            #
+]=============================================================================]
+
+include(GNUInstallDirs)
+include(../cmake/PackageCompsHelper.cmake)
+
+# Define basic parameters
+if (NOT CMAKE_BUILD_TYPE)
+    set(CMAKE_BUILD_TYPE Release)
+endif ()
+set(BUILD_SHARED_LIBS ${SPGLIB_SHARED_LIBS})
+if (BUILD_SHARED_LIBS)
+    set(Spglib_LIB_TYPE "shared")
+else ()
+    set(Spglib_LIB_TYPE "static")
+endif ()
+
+if (NOT CMAKE_Fortran_MODULE_DIRECTORY)
+    set(CMAKE_Fortran_MODULE_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR}/fortran_mods)
+endif ()
+
+#[=============================================================================[
+#                                Public targets                                #
+]=============================================================================]
+
 add_library(Spglib_fortran)
 add_library(Spglib::fortran ALIAS Spglib_fortran)
+
+#[=============================================================================[
+#                              External packages                              #
+]=============================================================================]
+
+# Get Spglib if it's run as stand-alone project
+if (NOT TARGET Spglib::symspg)
+    find_package(Spglib CONFIG)
+    if (NOT Spglib_FOUND)
+        message(STATUS "Using bundled spglib sources")
+        add_subdirectory(${PROJECT_SOURCE_DIR}/.. _deps/spglib-build)
+    endif ()
+endif ()
+
+#[=============================================================================[
+#                               Main definition                               #
+]=============================================================================]
+
+# Define main target
+set_target_properties(Spglib_fortran PROPERTIES
+        VERSION ${PROJECT_VERSION}
+        SOVERSION ${PROJECT_VERSION_MAJOR}
+        EXPORT_NAME fortran_mod
+        OUTPUT_NAME spglib_f08
+)
+
+# This target is only used in the SpglibConfig.cmake
+add_library(Spglib_fortran_include INTERFACE)
+set_target_properties(Spglib_fortran_include PROPERTIES
+        EXPORT_NAME fortran_include
+)
+
+# Configure Fortran wrapper
 configure_file(spglib_version.f90.in spglib_version.f90)
 
+target_sources(Spglib_fortran_include INTERFACE
+        "$<INSTALL_INTERFACE:${CMAKE_INSTALL_INCLUDEDIR}/spglib_f08.F90>"
+)
+
+# Concatenate the contents of the fortran file so it can be compiled from source
+execute_process(COMMAND ${CMAKE_COMMAND} -E cat
+        ${CMAKE_CURRENT_BINARY_DIR}/spglib_version.f90
+        ${CMAKE_CURRENT_SOURCE_DIR}/spglib_f08.F90
+        OUTPUT_VARIABLE spglib_f08_concat
+        WORKING_DIRECTORY ${CMAKE_CURRENT_LIST_DIR}
+)
+file(WRITE ${CMAKE_CURRENT_BINARY_DIR}/spglib_f08.F90 ${spglib_f08_concat})
+
+# Use the separate files for the project itself so that they are properly re-built
 target_sources(Spglib_fortran PRIVATE
-		spglib_f08.F90
-		${CMAKE_CURRENT_BINARY_DIR}/spglib_version.f90
+        spglib_f08.F90
+        ${CMAKE_CURRENT_BINARY_DIR}/spglib_version.f90
 )
 
-# Configure Fortran wrapper
-set_target_properties(Spglib_fortran PROPERTIES
-		VERSION ${PROJECT_VERSION}
-		SOVERSION ${PROJECT_VERSION_MAJOR}
-		EXPORT_NAME fortran
-		OUTPUT_NAME spglib_f08
-		PUBLIC_HEADER spglib_f08.F90)
-set_target_properties(Spglib_fortran PROPERTIES
-		PUBLIC_HEADER spglib_f08.F90)
+set_target_properties(Spglib_fortran_include PROPERTIES
+        PUBLIC_HEADER ${CMAKE_CURRENT_BINARY_DIR}/spglib_f08.F90
+)
 target_include_directories(Spglib_fortran PUBLIC
-		"$<BUILD_INTERFACE:${CMAKE_Fortran_MODULE_DIRECTORY}>")
-target_link_libraries(Spglib_fortran PUBLIC Spglib_symspg)
-# Note: Fortran wrapper is not linked to OpenMP library because it should not be defining any such setup
+        "$<BUILD_INTERFACE:${CMAKE_Fortran_MODULE_DIRECTORY}>"
+        "$<INSTALL_INTERFACE:${CMAKE_INSTALL_MODULEDIR}>"
+)
+target_link_libraries(Spglib_fortran PUBLIC Spglib::symspg)
+target_link_libraries(Spglib_fortran_include INTERFACE Spglib::symspg)
+
+#[=============================================================================[
+#                              Install or Export                              #
+]=============================================================================]
+
+# Copy PackageCompsHelper to make it available for build import
+if (Spglib_BINARY_DIR)
+    configure_file(try_compile.f90 ${Spglib_BINARY_DIR}/try_compile.f90 COPYONLY)
+endif ()
 
 # Install
 if (SPGLIB_INSTALL)
-	# CMake does not properly support fortran module installation paths.
-	# Adapting the standard from fortran-stdlib
-	# https://gitlab.kitware.com/cmake/cmake/-/issues/19608
-	# https://discourse.cmake.org/t/api-design-c-modules-source-listings-and-interface-properties/5389/14
-	cmake_path(APPEND CMAKE_INSTALL_INCLUDEDIR ${PROJECT_NAME} "${CMAKE_Fortran_COMPILER_ID}-${CMAKE_Fortran_COMPILER_VERSION}"
-			OUTPUT_VARIABLE _DEFAULT_CMAKE_INSTALL_MODULEDIR)
-	set(CMAKE_INSTALL_MODULEDIR ${_DEFAULT_CMAKE_INSTALL_MODULEDIR}
-			CACHE STRING
-			"Fortran module installation path (Not a cmake native variable)"
-	)
-	cmake_path(IS_ABSOLUTE CMAKE_INSTALL_MODULEDIR _is_absolute)
-	if (_is_absolute)
-		set(CMAKE_INSTALL_FULL_MODULEDIR ${CMAKE_INSTALL_MODULEDIR})
-	else ()
-		cmake_path(APPEND CMAKE_INSTALL_PREFIX ${CMAKE_INSTALL_MODULEDIR}
-				OUTPUT_VARIABLE CMAKE_INSTALL_FULL_MODULEDIR)
-	endif ()
-	target_include_directories(Spglib_fortran PUBLIC
-			"$<INSTALL_INTERFACE:${CMAKE_INSTALL_MODULEDIR}>")
-	install(TARGETS Spglib_fortran
-			EXPORT SpglibTargets-fortran
-			LIBRARY DESTINATION ${CMAKE_INSTALL_LIBDIR} COMPONENT Spglib_Runtime NAMELINK_COMPONENT Spglib_Development
-			ARCHIVE DESTINATION ${CMAKE_INSTALL_LIBDIR} COMPONENT Spglib_Development
-			PUBLIC_HEADER DESTINATION ${CMAKE_INSTALL_INCLUDEDIR} COMPONENT Spglib_Development)
-	export_components(COMPONENT fortran LIB_TYPE ${SPGLIB_LIB_TYPE})
-
-	# Maybe it is handled automatically
-	install(FILES ${CMAKE_Fortran_MODULE_DIRECTORY}/spglib_f08.mod
-			DESTINATION ${CMAKE_INSTALL_MODULEDIR}
-			COMPONENT Spglib_Development)
-
-	configure_file(spglib_f08.pc.in spglib_f08.pc @ONLY)
-	install(FILES ${CMAKE_CURRENT_BINARY_DIR}/spglib_f08.pc
-			DESTINATION ${CMAKE_INSTALL_LIBDIR}/pkgconfig
-			COMPONENT Spglib_Development)
+    cmake_path(IS_ABSOLUTE CMAKE_INSTALL_MODULEDIR _is_absolute)
+    if (_is_absolute)
+        set(CMAKE_INSTALL_FULL_MODULEDIR ${CMAKE_INSTALL_MODULEDIR})
+    else ()
+        cmake_path(APPEND CMAKE_INSTALL_PREFIX ${CMAKE_INSTALL_MODULEDIR}
+                OUTPUT_VARIABLE CMAKE_INSTALL_FULL_MODULEDIR)
+    endif ()
+    install(TARGETS Spglib_fortran Spglib_fortran_include
+            EXPORT SpglibTargets-fortran
+    )
+    export_components(
+            PROJECT Spglib
+            COMPONENT fortran
+            LIB_TYPE ${Spglib_LIB_TYPE}
+    )
+    install(FILES try_compile.f90
+            DESTINATION ${CMAKE_INSTALL_LIBDIR}/cmake/Spglib
+    )
+    install(FILES ${CMAKE_Fortran_MODULE_DIRECTORY}/spglib_f08.mod
+            DESTINATION ${CMAKE_INSTALL_MODULEDIR}
+    )
+    configure_file(spglib_f08.pc.in spglib_f08.pc @ONLY)
+    install(FILES ${CMAKE_CURRENT_BINARY_DIR}/spglib_f08.pc
+            DESTINATION ${CMAKE_INSTALL_LIBDIR}/pkgconfig
+    )
+endif ()
+
+# Make project available for FetchContent
+if (NOT PROJECT_IS_TOP_LEVEL)
+    # Propagate variables
+    return(PROPAGATE
+            Spglib_Fortran_VERSION
+            Spglib_Fortran_VERSION_MAJOR
+            Spglib_Fortran_VERSION_MINOR
+            Spglib_Fortran_VERSION_PATCH
+            Spglib_Fortran_VERSION_TWEAK
+            Spglib_Fortran_VERSION_FULL
+            Spglib_Fortran_COMMIT
+            Spglib_LIB_TYPE
+    )
 endif ()
diff --git a/fortran/spglib_f08.F90 b/fortran/spglib_f08.F90
index bf215e174..8222ebfe1 100644
--- a/fortran/spglib_f08.F90
+++ b/fortran/spglib_f08.F90
@@ -22,7 +22,8 @@ module spglib_f08
             & spg_get_ir_reciprocal_mesh, &
             & spg_get_stabilized_reciprocal_mesh, &
             & spg_get_error_code, spg_get_error_message, &
-            & spg_get_spacegroup_type, &
+            & spg_get_spacegroup_type, spg_get_spacegroup_type_from_symmetry, &
+            & spg_get_symmetry_from_database, &
             & spg_get_magnetic_spacegroup_type, &
             & version, version_full, commit, &
             & spg_get_version, spg_get_version_full, spg_get_commit
@@ -178,6 +179,16 @@ module function spg_get_spacegroup_type(hall_number) result(spgtype)
             type(SpglibSpacegroupType) :: spgtype
         end function spg_get_spacegroup_type
 
+        module function spg_get_spacegroup_type_from_symmetry(rotation, translation, max_size, &
+                                                              lattice, symprec) result(spgtype)
+            integer(c_int), intent(in) :: rotation(3, 3, *)
+            real(c_double), intent(in) :: translation(3, *)
+            integer(c_int), intent(in), value :: max_size
+            real(c_double), intent(in) :: lattice(3, 3)
+            real(c_double), intent(in), value :: symprec
+            type(SpglibSpacegroupType) :: spgtype
+        end function spg_get_spacegroup_type_from_symmetry
+
         module function spg_get_magnetic_spacegroup_type(uni_number) &
             result(magspgtype)
             integer(c_int), intent(in) :: uni_number
@@ -200,6 +211,15 @@ function spg_get_symmetry(rotation, translation, max_size, lattice, &
             integer(c_int) :: retval
         end function spg_get_symmetry
 
+        function spg_get_symmetry_from_database(rotation, translation, &
+            & hall_number) bind(c) result(retval)
+            import c_int, c_double
+            integer(c_int), intent(out) :: rotation(3, 3, *)
+            real(c_double), intent(out) :: translation(3, *)
+            integer(c_int), intent(in), value :: hall_number
+            integer(c_int) :: retval
+        end function spg_get_symmetry_from_database
+
         function spgat_get_symmetry(rotation, translation, max_size, lattice, &
              & position, types, num_atom, symprec, angle_tolerance) bind(c) &
                 result(retval)
@@ -587,6 +607,18 @@ function spg_get_spacegroup_type_c(hall_number_c) &
             type(SpglibSpacegroupType_c) :: spgtype_c
         end function spg_get_spacegroup_type_c
 
+        function spg_get_spacegroup_type_from_symmetry_c(rotation_c, translation_c, max_size_c, lattice_c, symprec_c) &
+                & bind(c, name='spg_get_spacegroup_type_from_symmetry') result(spgtype_c)
+            import c_int, c_double, SpglibSpacegroupType_c
+            integer(c_int), intent(in) :: rotation_c(3, 3, *)
+            real(c_double), intent(in) :: translation_c(3, *)
+            integer(c_int), intent(in), value :: max_size_c
+            real(c_double), intent(in) :: lattice_c(3, 3)
+            real(c_double), intent(in), value :: symprec_c
+
+            type(SpglibSpacegroupType_c) :: spgtype_c
+        end function spg_get_spacegroup_type_from_symmetry_c
+
         function spg_get_dataset_c(lattice_c, position_c, types_c, num_atom_c, symprec_c) &
                 & bind(c, name='spg_get_dataset') result(retval)
             import c_int, c_double, c_ptr
@@ -631,46 +663,59 @@ subroutine spg_free_magnetic_dataset_c(dataset) bind(c, name='spg_free_magnetic_
         end subroutine spg_free_magnetic_dataset_c
     end interface
 contains
-    ! TODO: Modernize this function to output allocatable string
-    subroutine c_to_f_string(c_str, f_str)
-        type(c_ptr), intent(in)    :: c_str
-        character(*), intent(inout) :: f_str
 
-        character, pointer, dimension(:) :: f_ptr
-        integer :: i
+    function c_to_f_string(c_arr) result(f_str)
+        character(kind=c_char), dimension(:), intent(in) :: c_arr
+        character(:, kind=c_char), allocatable :: c_str
+        character(:), allocatable :: f_str
 
-        call c_f_pointer(c_str, f_ptr, [len(f_str)])
+        integer :: l
 
-        f_str = ' '
-        do i = 1, len(f_str)
-            if (f_ptr(i) == C_NULL_CHAR) exit
-            f_str(i:i) = f_ptr(i)
+        ! Find index of any NULL char or size(c_arr,1)+1 if none
+        do l = 1, size(c_arr)
+            if (c_arr(l) == C_NULL_CHAR) exit
         end do
-    end subroutine c_to_f_string
+
+        allocate (character(l - 1) :: c_str)     ! c_str is a scalar, so as MOLD requires a size for the transfer
+        f_str = transfer(c_arr(1:l - 1), c_str)
+
+    end function c_to_f_string
 
     module function spg_get_version() result(version)
         character(len=16) :: version
+        character(kind=c_char), dimension(:), pointer :: f_ptr
+
+        call c_f_pointer(spg_get_version_c(), f_ptr, [len(version)])
 
-        call c_to_f_string(spg_get_version_c(), version)
+        version = c_to_f_string(f_ptr)
     end function spg_get_version
 
     module function spg_get_version_full() result(version_full)
         character(len=64) :: version_full
+        character(kind=c_char), dimension(:), pointer :: f_ptr
 
-        call c_to_f_string(spg_get_version_full_c(), version_full)
+        call c_f_pointer(spg_get_version_full_c(), f_ptr, [len(version_full)])
+
+        version_full = c_to_f_string(f_ptr)
     end function spg_get_version_full
 
     module function spg_get_commit() result(commit)
         character(len=40) :: commit
+        character(kind=c_char), dimension(:), pointer :: f_ptr
+
+        call c_f_pointer(spg_get_commit_c(), f_ptr, [len(commit)])
 
-        call c_to_f_string(spg_get_commit_c(), commit)
+        commit = c_to_f_string(f_ptr)
     end function spg_get_commit
 
     module function spg_get_error_message(spglib_error) result(error_message)
         integer(kind(SPGLIB_SUCCESS)) :: spglib_error
         character(len=32) :: error_message
+        character(kind=c_char), dimension(:), pointer :: f_ptr
+
+        call c_f_pointer(spg_get_error_message_c(spglib_error), f_ptr, [len(commit)])
 
-        call c_to_f_string(spg_get_error_message_c(spglib_error), error_message)
+        error_message = c_to_f_string(f_ptr)
     end function spg_get_error_message
 
     module function spg_get_spacegroup_type(hall_number) result(spgtype)
@@ -678,7 +723,6 @@ module function spg_get_spacegroup_type(hall_number) result(spgtype)
         type(SpglibSpacegroupType) :: spgtype
 
         type(SpglibSpacegroupType_c), allocatable:: spgtype_c
-        integer :: i
 
         allocate (spgtype_c, source=spg_get_spacegroup_type_c(hall_number))
 
@@ -687,82 +731,47 @@ module function spg_get_spacegroup_type(hall_number) result(spgtype)
         spgtype%arithmetic_crystal_class_number = &
              & spgtype_c%arithmetic_crystal_class_number
 
-        do i = 1, size(spgtype_c%international_short)
-            if (spgtype_c%international_short(i) == C_NULL_CHAR) then
-                spgtype%international_short(i:) = ' '
-                exit
-            end if
-            spgtype%international_short(i:i) = spgtype_c%international_short(i)
-        end do
-
-        do i = 1, size(spgtype_c%international_full)
-            if (spgtype_c%international_full(i) == C_NULL_CHAR) then
-                spgtype%international_full(i:) = ' '
-                exit
-            end if
-            spgtype%international_full(i:i) = spgtype_c%international_full(i)
-        end do
-
-        do i = 1, size(spgtype_c%international)
-            if (spgtype_c%international(i) == C_NULL_CHAR) then
-                spgtype%international(i:) = ' '
-                exit
-            end if
-            spgtype%international(i:i) = spgtype_c%international(i)
-        end do
+        spgtype%international_short = c_to_f_string(spgtype_c%international_short)
+        spgtype%international_full = c_to_f_string(spgtype_c%international_full)
+        spgtype%international = c_to_f_string(spgtype_c%international)
+        spgtype%schoenflies = c_to_f_string(spgtype_c%schoenflies)
+        spgtype%hall_symbol = c_to_f_string(spgtype_c%hall_symbol)
+        spgtype%choice = c_to_f_string(spgtype_c%choice)
+        spgtype%pointgroup_international = c_to_f_string(spgtype_c%pointgroup_international)
+        spgtype%pointgroup_schoenflies = c_to_f_string(spgtype_c%pointgroup_schoenflies)
+        spgtype%arithmetic_crystal_class_symbol = c_to_f_string(spgtype_c%arithmetic_crystal_class_symbol)
 
-        do i = 1, size(spgtype_c%schoenflies)
-            if (spgtype_c%schoenflies(i) == C_NULL_CHAR) then
-                spgtype%schoenflies(i:) = ' '
-                exit
-            end if
-            spgtype%schoenflies(i:i) = spgtype_c%schoenflies(i)
-        end do
+    end function spg_get_spacegroup_type
 
-        do i = 1, size(spgtype_c%hall_symbol)
-            if (spgtype_c%hall_symbol(i) == C_NULL_CHAR) then
-                spgtype%hall_symbol(i:) = ' '
-                exit
-            end if
-            spgtype%hall_symbol(i:i) = spgtype_c%hall_symbol(i)
-        end do
+    module function spg_get_spacegroup_type_from_symmetry(rotation, translation, max_size, &
+                                                        & lattice, symprec) result(spgtype)
+        integer(c_int), intent(in) :: rotation(3, 3, *)
+        real(c_double), intent(in) :: translation(3, *)
+        integer(c_int), intent(in), value :: max_size
+        real(c_double), intent(in) :: lattice(3, 3)
+        real(c_double), intent(in), value :: symprec
+        type(SpglibSpacegroupType) :: spgtype
 
-        do i = 1, size(spgtype_c%choice)
-            if (spgtype_c%choice(i) == C_NULL_CHAR) then
-                spgtype%choice(i:) = ' '
-                exit
-            end if
-            spgtype%choice(i:i) = spgtype_c%choice(i)
-        end do
+        type(SpglibSpacegroupType_c), allocatable:: spgtype_c
 
-        do i = 1, size(spgtype_c%pointgroup_international)
-            if (spgtype_c%pointgroup_international(i) == C_NULL_CHAR) then
-                spgtype%pointgroup_international(i:) = ' '
-                exit
-            end if
-            spgtype%pointgroup_international(i:i) = &
-                 & spgtype_c%pointgroup_international(i)
-        end do
+        allocate (spgtype_c, source=spg_get_spacegroup_type_from_symmetry_c( &
+                  rotation, translation, max_size, lattice, symprec))
 
-        do i = 1, size(spgtype_c%pointgroup_schoenflies)
-            if (spgtype_c%pointgroup_schoenflies(i) == C_NULL_CHAR) then
-                spgtype%pointgroup_schoenflies(i:) = ' '
-                exit
-            end if
-            spgtype%pointgroup_schoenflies(i:i) = &
-                 & spgtype_c%pointgroup_schoenflies(i)
-        end do
+        spgtype%number = spgtype_c%number
+        spgtype%hall_number = spgtype_c%hall_number
+        spgtype%arithmetic_crystal_class_number = spgtype_c%arithmetic_crystal_class_number
 
-        do i = 1, size(spgtype_c%arithmetic_crystal_class_symbol)
-            if (spgtype_c%arithmetic_crystal_class_symbol(i) == C_NULL_CHAR) then
-                spgtype%arithmetic_crystal_class_symbol(i:) = ' '
-                exit
-            end if
-            spgtype%arithmetic_crystal_class_symbol(i:i) = &
-                 & spgtype_c%arithmetic_crystal_class_symbol(i)
-        end do
+        spgtype%international_short = c_to_f_string(spgtype_c%international_short)
+        spgtype%international_full = c_to_f_string(spgtype_c%international_full)
+        spgtype%international = c_to_f_string(spgtype_c%international)
+        spgtype%schoenflies = c_to_f_string(spgtype_c%schoenflies)
+        spgtype%hall_symbol = c_to_f_string(spgtype_c%hall_symbol)
+        spgtype%choice = c_to_f_string(spgtype_c%choice)
+        spgtype%pointgroup_international = c_to_f_string(spgtype_c%pointgroup_international)
+        spgtype%pointgroup_schoenflies = c_to_f_string(spgtype_c%pointgroup_schoenflies)
+        spgtype%arithmetic_crystal_class_symbol = c_to_f_string(spgtype_c%arithmetic_crystal_class_symbol)
 
-    end function spg_get_spacegroup_type
+    end function spg_get_spacegroup_type_from_symmetry
 
     module function spg_get_dataset(lattice, position, types, num_atom, symprec) result(dset)
 
@@ -776,7 +785,6 @@ module function spg_get_dataset(lattice, position, types, num_atom, symprec) res
         type(SpglibDataset_c), pointer :: dset_c
         type(c_ptr) :: dataset_ptr_c
         integer(c_int) :: n_operations, n_atoms, n_std_atoms
-        integer :: i
         real(c_double), pointer :: translations(:, :), std_positions(:, :)
         integer(c_int), pointer :: rotations(:, :, :), wyckoffs(:), equivalent_atoms(:)
         integer(c_int), pointer :: crystallographic_orbits(:), std_types(:)
@@ -803,37 +811,10 @@ module function spg_get_dataset(lattice, position, types, num_atom, symprec) res
             dset%primitive_lattice = dset_c%primitive_lattice
 
             ! Copy C strings to Fortran characters, converting C NULL to Fortran space padded strings
-            do i = 1, size(dset_c%international_symbol)
-                if (dset_c%international_symbol(i) == C_NULL_CHAR) then
-                    dset%international_symbol(i:) = ' '
-                    exit
-                end if
-                dset%international_symbol(i:i) = dset_c%international_symbol(i)
-            end do
-
-            do i = 1, size(dset_c%hall_symbol)
-                if (dset_c%hall_symbol(i) == C_NULL_CHAR) then
-                    dset%hall_symbol(i:) = ' '
-                    exit
-                end if
-                dset%hall_symbol(i:i) = dset_c%hall_symbol(i)
-            end do
-
-            do i = 1, size(dset_c%choice)
-                if (dset_c%choice(i) == C_NULL_CHAR) then
-                    dset%choice(i:) = ' '
-                    exit
-                end if
-                dset%choice(i:i) = dset_c%choice(i)
-            end do
-
-            do i = 1, size(dset_c%pointgroup_symbol)
-                if (dset_c%pointgroup_symbol(i) == C_NULL_CHAR) then
-                    dset%pointgroup_symbol(i:) = ' '
-                    exit
-                end if
-                dset%pointgroup_symbol(i:i) = dset_c%pointgroup_symbol(i)
-            end do
+            dset%international_symbol = c_to_f_string(dset_c%international_symbol)
+            dset%hall_symbol = c_to_f_string(dset_c%hall_symbol)
+            dset%choice = c_to_f_string(dset_c%choice)
+            dset%pointgroup_symbol = c_to_f_string(dset_c%pointgroup_symbol)
 
             n_operations = dset_c%n_operations
             n_atoms = dset_c%n_atoms
@@ -902,28 +883,14 @@ module function spg_get_magnetic_spacegroup_type(uni_number) result(magspgtype)
         type(SpglibMagneticSpacegroupType) :: magspgtype
 
         type(SpglibMagneticSpacegroupType_c), allocatable:: magspgtype_c
-        integer :: i
 
         allocate (magspgtype_c, source=spg_get_magnetic_spacegroup_type_c(uni_number))
 
         magspgtype%uni_number = magspgtype_c%uni_number
         magspgtype%litvin_number = magspgtype_c%litvin_number
 
-        do i = 1, size(magspgtype_c%og_number)
-            if (magspgtype_c%og_number(i) == C_NULL_CHAR) then
-                magspgtype%og_number(i:) = ' '
-                exit
-            end if
-            magspgtype%og_number(i:i) = magspgtype_c%og_number(i)
-        end do
-
-        do i = 1, size(magspgtype_c%bns_number)
-            if (magspgtype_c%bns_number(i) == C_NULL_CHAR) then
-                magspgtype%bns_number(i:) = ' '
-                exit
-            end if
-            magspgtype%bns_number(i:i) = magspgtype_c%bns_number(i)
-        end do
+        magspgtype%og_number = c_to_f_string(magspgtype_c%og_number)
+        magspgtype%bns_number = c_to_f_string(magspgtype_c%bns_number)
 
         magspgtype%number = magspgtype_c%number
         magspgtype%type = magspgtype_c%type
diff --git a/fortran/spglib_version.f90.in b/fortran/spglib_version.f90.in
index 091e93372..6be9d4dbe 100644
--- a/fortran/spglib_version.f90.in
+++ b/fortran/spglib_version.f90.in
@@ -2,7 +2,7 @@ module spglib_version
     implicit none
     private
 
-    character(*), public, parameter :: version = "@Spglib_VERSION@"
-    character(*), public, parameter :: version_full = "@Spglib_VERSION_FULL@"
-    character(*), public, parameter :: commit = "@Spglib_COMMIT@"
+    character(*), public, parameter :: version = "@Spglib_Fortran_VERSION@"
+    character(*), public, parameter :: version_full = "@Spglib_Fortran_VERSION_FULL@"
+    character(*), public, parameter :: commit = "@Spglib_Fortran_COMMIT@"
 end module spglib_version
diff --git a/fortran/try_compile.f90 b/fortran/try_compile.f90
new file mode 100644
index 000000000..f1adfc6a5
--- /dev/null
+++ b/fortran/try_compile.f90
@@ -0,0 +1,5 @@
+program try_compile
+    use spglib_f08
+
+    print *, version
+end program try_compile
diff --git a/include/CMakeLists.txt b/include/CMakeLists.txt
new file mode 100644
index 000000000..8dce1ad62
--- /dev/null
+++ b/include/CMakeLists.txt
@@ -0,0 +1,10 @@
+target_sources(Spglib_symspg PUBLIC
+    FILE_SET HEADERS
+    FILES
+        spglib.h
+)
+
+target_include_directories(Spglib_symspg PUBLIC
+        "$<BUILD_INTERFACE:${CMAKE_CURRENT_SOURCE_DIR}>"
+        "$<INSTALL_INTERFACE:${CMAKE_INSTALL_INCLUDEDIR}>"
+)
diff --git a/include/spglib.h b/include/spglib.h
new file mode 100644
index 000000000..0c482d439
--- /dev/null
+++ b/include/spglib.h
@@ -0,0 +1,600 @@
+// Copyright (C) 2008 Atsushi Togo
+// This file is part of spglib.
+// SPDX-License-Identifier: BSD-3-Clause
+
+#ifndef __spglib_H__
+#define __spglib_H__
+
+#ifdef __cplusplus
+extern "C" {
+#endif
+
+#ifdef SPG_BUILD
+    // When compiling define API for export
+    #if defined(_MSC_VER)
+        // On windows the API must be explicitly marked for export/import
+        #define SPG_API __declspec(dllexport)
+    #else
+        // On Unix this is not necessary
+        #define SPG_API __attribute__((visibility("default")))
+    #endif
+#elif defined(_MSC_VER) && !defined(SPG_STATIC_LIBRARY)
+    // Otherwise mark it for import (Only needed for windows)
+    #define SPG_API __declspec(dllimport)
+#else
+    // Not building and not on windows, no need to do anything
+    #define SPG_API
+#endif
+
+// TODO: Remove when enforcing C23
+// Cannot use shortcircuit #if defined(foo) && foo(...)
+#if defined(__has_c_attribute)
+    #define SPG_HAS_C_ATTRIBUTE(x) __has_c_attribute(x)
+#else
+    #define SPG_HAS_C_ATTRIBUTE(x) 0
+#endif
+
+#if SPG_HAS_C_ATTRIBUTE(deprecated)
+    // Use the C23 standard
+    #define SPG_DEPRECATED(msg) [[deprecated(msg)]]
+#elif defined(__GNUC__) || defined(__clang__)
+    // Otherwise try the compiler specific
+    // https://en.cppreference.com/w/c/compiler_support/23
+    #define SPG_DEPRECATED(msg) __attribute__((deprecated(msg)))
+#elif defined(_MSC_VER)
+    #define SPG_DEPRECATED(msg) __declspec(deprecated(msg))
+#else
+    // Can't do anything else
+    #define SPG_DEPRECATED(msg)
+#endif
+
+#include <stddef.h>
+
+/*
+   ------------------------------------------------------------------
+
+   lattice: Lattice vectors (in Cartesian)
+
+   [ [ a_x, b_x, c_x ],
+   [ a_y, b_y, c_y ],
+   [ a_z, b_z, c_z ] ]
+
+   position: Atomic positions (in fractional coordinates)
+
+   [ [ x1_a, x1_b, x1_c ],
+   [ x2_a, x2_b, x2_c ],
+   [ x3_a, x3_b, x3_c ],
+   ...                   ]
+
+   types: Atom types, i.e., species identified by number
+
+   [ type_1, type_2, type_3, ... ]
+
+   rotation: Rotation matrices of symmetry operations
+
+   each rotation is:
+   [ [ r_aa, r_ab, r_ac ],
+   [ r_ba, r_bb, r_bc ],
+   [ r_ca, r_cb, r_cc ] ]
+
+   translation: Translation vectors of symmetry operations
+
+   each translation is:
+   [ t_a, t_b, t_c ]
+
+   symprec: Distance tolerance in Cartesian coordinates to find crystal
+           symmetry.
+
+   ------------------------------------------------------------------
+
+   Definition of the operation:
+   r : rotation     3x3 matrix
+   t : translation  vector
+
+   x_new = r * x + t:
+   [ x_new_a ]   [ r_aa, r_ab, r_ac ]   [ x_a ]   [ t_a ]
+   [ x_new_b ] = [ r_ba, r_bb, r_bc ] * [ x_b ] + [ t_b ]
+   [ x_new_c ]   [ r_ca, r_cb, r_cc ]   [ x_c ]   [ t_c ]
+
+   ------------------------------------------------------------------
+ */
+
+typedef enum {
+    SPGLIB_SUCCESS = 0,
+    SPGERR_SPACEGROUP_SEARCH_FAILED,
+    SPGERR_CELL_STANDARDIZATION_FAILED,
+    SPGERR_SYMMETRY_OPERATION_SEARCH_FAILED,
+    SPGERR_ATOMS_TOO_CLOSE,
+    SPGERR_POINTGROUP_NOT_FOUND,
+    SPGERR_NIGGLI_FAILED,
+    SPGERR_DELAUNAY_FAILED,
+    SPGERR_ARRAY_SIZE_SHORTAGE,
+    SPGERR_NONE,
+} SpglibError;
+
+typedef struct {
+    int spacegroup_number;
+    int hall_number;
+    char international_symbol[11];
+    char hall_symbol[17];
+    char choice[6];
+    double transformation_matrix[3][3];
+    double origin_shift[3];
+    int n_operations;
+    int (*rotations)[3][3];
+    double (*translations)[3];
+    int n_atoms;
+    int *wyckoffs;
+    char (*site_symmetry_symbols)[7];
+    int *equivalent_atoms;
+    int *crystallographic_orbits;
+    double primitive_lattice[3][3];
+    int *mapping_to_primitive;
+    int n_std_atoms;
+    double std_lattice[3][3];
+    int *std_types;
+    double (*std_positions)[3];
+    double std_rotation_matrix[3][3];
+    int *std_mapping_to_primitive;
+    /* int pointgroup_number; */
+    char pointgroup_symbol[6];
+} SpglibDataset;
+
+typedef struct {
+    int number;
+    char international_short[11];
+    char international_full[20];
+    char international[32];
+    char schoenflies[7];
+    int hall_number;
+    char hall_symbol[17];
+    char choice[6];
+    char pointgroup_international[6];
+    char pointgroup_schoenflies[4];
+    int arithmetic_crystal_class_number;
+    char arithmetic_crystal_class_symbol[7];
+} SpglibSpacegroupType;
+
+typedef struct {
+    /* Magnetic space-group type */
+    int uni_number;
+    int msg_type;
+    int hall_number; /* For type-I, II, III, Hall number of FSG; for type-IV,
+                        that of XSG */
+    int tensor_rank;
+    /* Magnetic symmetry operations */
+    int n_operations;
+    int (*rotations)[3][3];
+    double (*translations)[3];
+    int *time_reversals;
+    /* Equivalent atoms */
+    int n_atoms;
+    int *equivalent_atoms;
+    /* Transformation to standardized setting */
+    double transformation_matrix[3][3];
+    double origin_shift[3];
+    /* Standardized crystal structure */
+    int n_std_atoms;
+    double std_lattice[3][3];
+    int *std_types;
+    double (*std_positions)[3];
+    double *std_tensors;
+    double std_rotation_matrix[3][3];
+    /* Intermediate datum in symmetry search */
+    double primitive_lattice[3][3];
+} SpglibMagneticDataset;
+
+typedef struct {
+    int uni_number;
+    int litvin_number;
+    char bns_number[8];
+    char og_number[12];
+    int number;
+    int type;
+} SpglibMagneticSpacegroupType;
+
+SPG_API const char *spg_get_version(void);
+SPG_API const char *spg_get_version_full(void);
+SPG_API const char *spg_get_commit(void);
+SPG_API int spg_get_major_version(void);
+SPG_API int spg_get_minor_version(void);
+SPG_API int spg_get_micro_version(void);
+
+SPG_API SpglibError spg_get_error_code(void);
+SPG_API char *spg_get_error_message(SpglibError spglib_error);
+
+SPG_API SpglibDataset *spg_get_dataset(double const lattice[3][3],
+                                       double const position[][3],
+                                       int const types[], int const num_atom,
+                                       double const symprec);
+
+SPG_DEPRECATED("Experimental interface. May be removed in next major release.")
+SPG_API SpglibDataset *spg_get_layer_dataset(
+    double const lattice[3][3], double const position[][3], int const types[],
+    int const num_atom, int const aperiodic_axis, double const symprec);
+
+SPG_API SpglibMagneticDataset *spg_get_magnetic_dataset(
+    double const lattice[3][3], double const position[][3], int const types[],
+    double const *tensors, int const tensor_rank, int const num_atom,
+    int const is_axial, double const symprec);
+
+SPG_API SpglibMagneticDataset *spgms_get_magnetic_dataset(
+    double const lattice[3][3], double const position[][3], int const types[],
+    double const *tensors, int const tensor_rank, int const num_atom,
+    int const is_axial, double const symprec, double const angle_tolerance,
+    double const mag_symprec);
+
+SPG_API SpglibDataset *spgat_get_dataset(double const lattice[3][3],
+                                         double const position[][3],
+                                         int const types[], int const num_atom,
+                                         double const symprec,
+                                         double const angle_tolerance);
+
+/* hall_number = 0 gives the same as spg_get_dataset. */
+SPG_API SpglibDataset *spg_get_dataset_with_hall_number(
+    double const lattice[3][3], double const position[][3], int const types[],
+    int const num_atom, int const hall_number, double const symprec);
+
+/* hall_number = 0 gives the same as spgat_get_dataset. */
+SPG_API SpglibDataset *spgat_get_dataset_with_hall_number(
+    double const lattice[3][3], double const position[][3], int const types[],
+    int const num_atom, int const hall_number, double const symprec,
+    double const angle_tolerance);
+
+SPG_API void spg_free_dataset(SpglibDataset *dataset);
+SPG_API void spg_free_magnetic_dataset(SpglibMagneticDataset *dataset);
+
+SPG_DEPRECATED("Use the variables from SpglibDataset (rotations, translations)")
+SPG_API int spg_get_symmetry(int rotation[][3][3], double translation[][3],
+                             int const max_size, double const lattice[3][3],
+                             double const position[][3], int const types[],
+                             int const num_atom, double const symprec);
+
+SPG_DEPRECATED("Use the variables from SpglibDataset (rotations, translations)")
+SPG_API int spgat_get_symmetry(int rotation[][3][3], double translation[][3],
+                               int const max_size, double const lattice[3][3],
+                               double const position[][3], int const types[],
+                               int const num_atom, double const symprec,
+                               double const angle_tolerance);
+
+/* Find symmetry operations with collinear spins on atoms. */
+SPG_API int spg_get_symmetry_with_collinear_spin(
+    int rotation[][3][3], double translation[][3], int equivalent_atoms[],
+    int const max_size, double const lattice[3][3], double const position[][3],
+    int const types[], double const spins[], int const num_atom,
+    double const symprec);
+
+SPG_API int spgat_get_symmetry_with_collinear_spin(
+    int rotation[][3][3], double translation[][3], int equivalent_atoms[],
+    int const max_size, double const lattice[3][3], double const position[][3],
+    int const types[], double const spins[], int const num_atom,
+    double const symprec, double const angle_tolerance);
+
+SPG_API int spgms_get_symmetry_with_collinear_spin(
+    int rotation[][3][3], double translation[][3], int equivalent_atoms[],
+    int const max_size, double const lattice[3][3], double const position[][3],
+    int const types[], double const spins[], int const num_atom,
+    double const symprec, double const angle_tolerance,
+    double const mag_symprec);
+
+/**
+ * @brief
+ *
+ * @param rotation Rotation parts of symmetry operations as return values.
+ * @param translation Translation parts of symmetry operations as return value.
+ * @param equivalent_atoms Symmetrically equivalent atoms as return value.
+ * @param primitive_lattice Primitive basis vectors as return value.
+ * @param spin_flips 1 for non time reversal and -1 for time reversal for each
+ * symmetry operation.
+ * @param max_size
+ * @param lattice
+ * @param position
+ * @param types
+ * @param tensors
+ * @param tensor_rank
+ * @param num_atom
+ * @param with_time_reversal
+ * @param is_axial
+ * @param symprec
+ * @return int Number of symmetry operations. Return 0 if failed.
+ */
+SPG_API int spg_get_symmetry_with_site_tensors(
+    int rotation[][3][3], double translation[][3], int equivalent_atoms[],
+    double primitive_lattice[3][3], int *spin_flips, int const max_size,
+    double const lattice[3][3], double const position[][3], int const types[],
+    double const *tensors, int const tensor_rank, int const num_atom,
+    int const with_time_reversal, int const is_axial, double const symprec);
+
+SPG_API int spgat_get_symmetry_with_site_tensors(
+    int rotation[][3][3], double translation[][3], int equivalent_atoms[],
+    double primitive_lattice[3][3], int *spin_flips, int const max_size,
+    double const lattice[3][3], double const position[][3], int const types[],
+    double const *tensors, int const tensor_rank, int const num_atom,
+    int const with_time_reversal, int const is_axial, double const symprec,
+    double const angle_tolerance);
+
+SPG_API int spgms_get_symmetry_with_site_tensors(
+    int rotation[][3][3], double translation[][3], int equivalent_atoms[],
+    double primitive_lattice[3][3], int *spin_flips, int const max_size,
+    double const lattice[3][3], double const position[][3], int const types[],
+    double const *tensors, int const tensor_rank, int const num_atom,
+    int const with_time_reversal, int const is_axial, double const symprec,
+    double const angle_tolerance, double const mag_symprec);
+
+// spg_get_spacegroup_type_from_symmetry is a direct replacement
+SPG_DEPRECATED(
+    "Use the variable from SpglibSpacegroupType instead (hall_number)")
+SPG_API int spg_get_hall_number_from_symmetry(int const rotation[][3][3],
+                                              double const translation[][3],
+                                              int const num_operations,
+                                              double const symprec);
+/**
+ * @brief Search space group type from symmetry operations
+ *
+ * @param rotation Matrix parts of space group operations
+ * @param translation Vector parts of space grouop operations
+ * @param num_operations Number of space group operations
+ * @param lattice Basis vectors given as column vectors
+ * @param symprec
+ * @return SpglibSpacegroupType
+ */
+SPG_API SpglibSpacegroupType spg_get_spacegroup_type_from_symmetry(
+    int const rotation[][3][3], double const translation[][3],
+    int const num_operations, double const lattice[3][3], double const symprec);
+
+SPG_API SpglibMagneticSpacegroupType
+spg_get_magnetic_spacegroup_type_from_symmetry(int const rotations[][3][3],
+                                               double const translations[][3],
+                                               int const *time_reversals,
+                                               int const num_operations,
+                                               double const lattice[3][3],
+                                               double const symprec);
+
+SPG_DEPRECATED("Use the variables from SpglibDataset (n_operations)")
+SPG_API int spg_get_multiplicity(double const lattice[3][3],
+                                 double const position[][3], int const types[],
+                                 int const num_atom, double const symprec);
+
+SPG_DEPRECATED("Use the variables from SpglibDataset (n_operations)")
+SPG_API int spgat_get_multiplicity(double const lattice[3][3],
+                                   double const position[][3],
+                                   int const types[], int const num_atom,
+                                   double const symprec,
+                                   double const angle_tolerance);
+
+SPG_DEPRECATED(
+    "Use the variables from SpglibDataset (spacegroup_number, "
+    "international_symbol)")
+SPG_API int spg_get_international(char symbol[11], double const lattice[3][3],
+                                  double const position[][3], int const types[],
+                                  int const num_atom, double const symprec);
+
+SPG_DEPRECATED(
+    "Use the variables from SpglibDataset (spacegroup_number, "
+    "international_symbol)")
+SPG_API int spgat_get_international(char symbol[11], double const lattice[3][3],
+                                    double const position[][3],
+                                    int const types[], int const num_atom,
+                                    double const symprec,
+                                    double const angle_tolerance);
+
+SPG_DEPRECATED(
+    "Use the variables from SpglibDataset (spacegroup_number, "
+    "international_symbol)")
+SPG_API int spg_get_schoenflies(char symbol[7], double const lattice[3][3],
+                                double const position[][3], int const types[],
+                                int const num_atom, double const symprec);
+
+SPG_DEPRECATED(
+    "Use the variables from SpglibDataset and SpglibSpacegroupType "
+    "(spacegroup_number, schoenflies)")
+SPG_API int spgat_get_schoenflies(char symbol[7], double const lattice[3][3],
+                                  double const position[][3], int const types[],
+                                  int const num_atom, double const symprec,
+                                  double const angle_tolerance);
+
+/* Point group symbol is obtained from the rotation part of */
+/* symmetry operations */
+SPG_API int spg_get_pointgroup(char symbol[6], int trans_mat[3][3],
+                               int const rotations[][3][3],
+                               int const num_rotations);
+
+/* Space-group operations in built-in database are accessed by index */
+/* of hall symbol. The index is defined as number from 1 to 530. */
+/* The maximum number of symmetry operations is 192. */
+SPG_API int spg_get_symmetry_from_database(int rotations[192][3][3],
+                                           double translations[192][3],
+                                           int const hall_number);
+
+/* This is unstable feature under active development! */
+/* Magnetic space-group operations in built-in database are accessed by UNI
+ */
+/* number, which is defined as number from 1 to 1651. Optionally alternative
+ */
+/* settings can be specified with hall_number. For type-I, type-II, and */
+/* type-III magnetic space groups, hall_number changes settings in family
+ * space group. */
+/* For type-IV, hall_number changes settings in maximal space group. */
+/* When hall_number = 0, the smallest hall number corresponding to
+ * uni_number is used. */
+SPG_API int spg_get_magnetic_symmetry_from_database(int rotations[384][3][3],
+                                                    double translations[384][3],
+                                                    int time_reversals[384],
+                                                    int const uni_number,
+                                                    int const hall_number);
+
+/* Space-group type information is accessed by index of hall symbol. */
+/* The index is defined as number from 1 to 530. */
+SPG_API SpglibSpacegroupType spg_get_spacegroup_type(int const hall_number);
+
+/* This is unstable feature under active development! */
+/* Magnetic space-group type information is accessed by index of UNI symbol.
+ */
+/* The index is defined as number from 1 to 1651. */
+SPG_API SpglibMagneticSpacegroupType
+spg_get_magnetic_spacegroup_type(int const uni_number);
+
+SPG_API int spg_standardize_cell(double lattice[3][3], double position[][3],
+                                 int types[], int const num_atom,
+                                 int const to_primitive, int const no_idealize,
+                                 double const symprec);
+
+SPG_API int spgat_standardize_cell(double lattice[3][3], double position[][3],
+                                   int types[], int const num_atom,
+                                   int const to_primitive,
+                                   int const no_idealize, double const symprec,
+                                   double const angle_tolerance);
+
+/* This is a wrapper of spg_standardize_cell. */
+/* A primitive cell is found from an input cell. */
+/* Be careful that ``lattice``, ``position``, and ``types`` are overwritten.
+ */
+/* ``num_atom`` is returned as return value. */
+/* When any primitive cell is not found, 0 is returned. */
+SPG_API int spg_find_primitive(double lattice[3][3], double position[][3],
+                               int types[], int const num_atom,
+                               double const symprec);
+
+SPG_API int spgat_find_primitive(double lattice[3][3], double position[][3],
+                                 int types[], int const num_atom,
+                                 double const symprec,
+                                 double const angle_tolerance);
+
+/* This is a wrapper of spg_standardize_cell. */
+/* Bravais lattice with internal atomic points are returned. */
+/* The arrays are require to have 4 times larger memory space */
+/* those of input cell. */
+/* When bravais lattice could not be found, or could not be */
+/* symmetrized, 0 is returned. */
+SPG_API int spg_refine_cell(double lattice[3][3], double position[][3],
+                            int types[], int const num_atom,
+                            double const symprec);
+
+SPG_API int spgat_refine_cell(double lattice[3][3], double position[][3],
+                              int types[], int const num_atom,
+                              double const symprec,
+                              double const angle_tolerance);
+
+/* Delaunay reduction for lattice parameters */
+/* ``lattice`` is overwritten when the reduction ends succeeded. */
+SPG_API int spg_delaunay_reduce(double lattice[3][3], double const symprec);
+
+/*---------*/
+/* kpoints */
+/*---------*/
+
+/* Translate grid address to grid point index in the kspclib definition */
+/* (see the comment in kgrid.h.) */
+/* A q-point in fractional coordinates is given as */
+/* ((grid_address * 2 + (shift != 0)) / (mesh * 2)). */
+/* Each element of shift[] is 0 or non-zero. */
+SPG_API int spg_get_grid_point_from_address(int const grid_address[3],
+                                            int const mesh[3]);
+SPG_API size_t spg_get_dense_grid_point_from_address(int const grid_address[3],
+                                                     int const mesh[3]);
+
+/* Irreducible reciprocal grid points are searched from uniform */
+/* mesh grid points specified by ``mesh`` and ``is_shift``. */
+/* ``mesh`` stores three integers. Reciprocal primitive vectors */
+/* are divided by the number stored in ``mesh`` with (0,0,0) point */
+/* centering. The centering can be shifted only half of one mesh */
+/* by setting 1 for each ``is_shift`` element. If 0 is set for */
+/* ``is_shift``, it means there is no shift. This limitation of */
+/* shifting enables the irreducible k-point search significantly */
+/* faster when the mesh is very dense. */
+
+/* The reducible uniform grid points are returned in reduced */
+/* coordinates as ``grid_address``. A map between reducible and */
+/* irreducible points are returned as ``map`` as in the indices of */
+/* ``grid_address``. The number of the irreducible k-points are */
+/* returned as the return value.  The time reversal symmetry is */
+/* imposed by setting ``is_time_reversal`` 1. */
+SPG_API int spg_get_ir_reciprocal_mesh(
+    int grid_address[][3], int ir_mapping_table[], int const mesh[3],
+    int const is_shift[3], int const is_time_reversal,
+    double const lattice[3][3], double const position[][3], int const types[],
+    int const num_atom, double const symprec);
+SPG_API size_t spg_get_dense_ir_reciprocal_mesh(
+    int grid_address[][3], size_t ir_mapping_table[], int const mesh[3],
+    int const is_shift[3], int const is_time_reversal,
+    double const lattice[3][3], double const position[][3], int const types[],
+    int const num_atom, double const symprec);
+
+/* The irreducible k-points are searched from unique k-point mesh */
+/* grids from real space lattice vectors and rotation matrices of */
+/* symmetry operations in real space with stabilizers. The */
+/* stabilizers are written in reduced coordinates. Number of the */
+/* stabilizers are given by ``num_q``. Reduced k-points are stored */
+/* in ``map`` as indices of ``grid_address``. The number of the */
+/* reduced k-points with stabilizers are returned as the return */
+/* value. */
+SPG_API int spg_get_stabilized_reciprocal_mesh(
+    int grid_address[][3], int ir_mapping_table[], int const mesh[3],
+    int const is_shift[3], int const is_time_reversal, int const num_rot,
+    int const rotations[][3][3], int const num_q, double const qpoints[][3]);
+SPG_API size_t spg_get_dense_stabilized_reciprocal_mesh(
+    int grid_address[][3], size_t ir_mapping_table[], int const mesh[3],
+    int const is_shift[3], int const is_time_reversal, int const num_rot,
+    int const rotations[][3][3], int const num_q, double const qpoints[][3]);
+
+/* Rotation operations in reciprocal space ``rot_reciprocal`` are applied */
+/* to a grid address ``address_orig`` and resulting grid points are stored
+ * in */
+/* ``rot_grid_points``. Return 0 if failed. */
+SPG_API void spg_get_grid_points_by_rotations(
+    int rot_grid_points[], int const address_orig[3], int const num_rot,
+    int const rot_reciprocal[][3][3], int const mesh[3], int const is_shift[3]);
+SPG_API void spg_get_dense_grid_points_by_rotations(
+    size_t rot_grid_points[], int const address_orig[3], int const num_rot,
+    int const rot_reciprocal[][3][3], int const mesh[3], int const is_shift[3]);
+
+SPG_API void spg_get_BZ_grid_points_by_rotations(
+    int rot_grid_points[], int const address_orig[3], int const num_rot,
+    int const rot_reciprocal[][3][3], int const mesh[3], int const is_shift[3],
+    int const bz_map[]);
+SPG_API void spg_get_dense_BZ_grid_points_by_rotations(
+    size_t rot_grid_points[], int const address_orig[3], int const num_rot,
+    int const rot_reciprocal[][3][3], int const mesh[3], int const is_shift[3],
+    size_t const bz_map[]);
+
+/* Grid addresses are relocated inside Brillouin zone. */
+/* Number of ir-grid-points inside Brillouin zone is returned. */
+/* It is assumed that the following arrays have the shapes of */
+/*   bz_grid_address[prod(mesh + 1)][3] */
+/*   bz_map[prod(mesh * 2)] */
+/* where grid_address[prod(mesh)][3]. */
+/* Each element of grid_address is mapped to each element of */
+/* bz_grid_address with keeping element order. bz_grid_address has */
+/* larger memory space to represent BZ surface even if some points */
+/* on a surface are translationally equivalent to the other points */
+/* on the other surface. Those equivalent points are added successively */
+/* as grid point numbers to bz_grid_address. Those added grid points */
+/* are stored after the address of end point of grid_address, i.e. */
+/*                                                                       */
+/* |-----------------array size of bz_grid_address---------------------| */
+/* |--grid addresses similar to grid_address--|--newly added ones--|xxx| */
+/*                                                                       */
+/* where xxx means the memory space that may not be used. Number of grid */
+/* points stored in bz_grid_address is returned. */
+/* bz_map is used to recover grid point index expanded to include BZ */
+/* surface from grid address. The grid point indices are mapped to */
+/* (mesh[0] * 2) x (mesh[1] * 2) x (mesh[2] * 2) space (bz_map). */
+SPG_API int spg_relocate_BZ_grid_address(int bz_grid_address[][3], int bz_map[],
+                                         int const grid_address[][3],
+                                         int const mesh[3],
+                                         double const rec_lattice[3][3],
+                                         int const is_shift[3]);
+SPG_API size_t spg_relocate_dense_BZ_grid_address(
+    int bz_grid_address[][3], size_t bz_map[], int const grid_address[][3],
+    int const mesh[3], double const rec_lattice[3][3], int const is_shift[3]);
+
+/*--------*/
+/* Niggli */
+/*--------*/
+/* Return 0 if failed */
+SPG_API int spg_niggli_reduce(double lattice[3][3], double const symprec);
+
+#ifdef __cplusplus
+}
+#endif
+#endif
diff --git a/pyproject.toml b/pyproject.toml
index 0f3d0d5df..318dc1ccf 100644
--- a/pyproject.toml
+++ b/pyproject.toml
@@ -1,17 +1,21 @@
 [build-system]
-requires = ["scikit-build-core", "numpy"]
+# Numpy build and runtime dependencies are linked to ABI compatibility
+# A new wheel rebuild is needed when changing these
+requires = ["scikit-build-core>=0.11", "numpy~=2.0", "pybind11"]
 build-backend = "scikit_build_core.build"
 
 [project]
 name = "spglib"
-requires-python = ">=3.8"
+requires-python = ">=3.9"
 description = "This is the spglib module."
-license = { text = "BSD-3-Clause" }
-license-files = { paths = ["COPYING"] }
+license = "BSD-3-Clause"
+license-files = ["COPYING"]
 readme = "python/README.rst"
 dynamic = ["version"]
 dependencies = [
-    "numpy"
+    "numpy>=1.20,<3",
+    "importlib-resources; python_version<'3.10'",
+    "typing-extensions>=4.9.0; python_version<'3.13'",
 ]
 authors = [
     {name="Atsushi Togo", email="atz.togo@gmail.com"},
@@ -28,15 +32,14 @@ classifiers = [
     "Operating System :: Unix",
     "Operating System :: MacOS",
     "Operating System :: Microsoft :: Windows",
-    "License :: OSI Approved :: BSD License",
     "Programming Language :: C",
     "Programming Language :: Python :: 3",
     "Programming Language :: Python :: 3 :: Only",
-    "Programming Language :: Python :: 3.8",
     "Programming Language :: Python :: 3.9",
     "Programming Language :: Python :: 3.10",
     "Programming Language :: Python :: 3.11",
     "Programming Language :: Python :: 3.12",
+    "Programming Language :: Python :: 3.13",
     "Development Status :: 5 - Production/Stable",
 ]
 
@@ -55,9 +58,10 @@ docs = [
     "Sphinx >= 7.0",
     "sphinxcontrib-bibtex >= 2.5",
     "sphinx-book-theme",
-    "sphinx-autodoc2",
+    "sphinx-autodoc-typehints",
     "myst-parser >= 2.0",
     "linkify-it-py",
+    "sphinx-tippy",
 ]
 test-cov = [
     "spglib[test]",
@@ -80,41 +84,32 @@ testing = [
 ]
 
 [tool.scikit-build]
-wheel.packages = ["python/spglib"]
+cmake.source-dir = "python"
 wheel.install-dir = "spglib"
-cmake.args = [
-    "-DSPGLIB_WITH_Python=ON",
-    "-DSPGLIB_WITH_TESTS=OFF",
-    "-DSPGLIB_USE_OMP=OFF",
-]
 metadata.version.provider = "scikit_build_core.metadata.setuptools_scm"
 sdist.include = ["python/spglib/_version.py"]
 
+[tool.scikit-build.cmake.define]
+SPGLIB_WITH_Python = "ON"
+SPGLIB_WITH_TESTS = "OFF"
+SPGLIB_USE_OMP = "OFF"
+
+[[tool.scikit-build.overrides]]
+if.env.CIBUILDWHEEL = true
+# Make sure cibuildwheel builds with a bundled spglib
+cmake.define.CMAKE_DISABLE_FIND_PACKAGE_Spglib = "ON"
+
 [tool.setuptools_scm]
 write_to = "python/spglib/_version.py"
 
 [tool.cibuildwheel]
-# cp312: Cannot build numpy yet
-# macosx_arm64: Cannot test on Github. Could add Cirrus CI/Circle CI
 # pp, win32, i686, muslinux: Remove 32bit variants, PyPY interpreter and unnecessary musl variant
-skip = ["pp*", "*-win32", "*-manylinux_i686", "*-musllinux*", "*-macosx_arm64", "cp312-*"]
+skip = ["pp*", "*-win32", "*-manylinux_i686", "*-musllinux*"]
 test-extras = "test"
 test-command = "pytest {package}/test/functional/python"
-# Do not run test on emulated environments
-test-skip = "*-*linux_{aarch64,ppc64le,s390x} *-macosx_arm64 *-macosx_universal2:arm64"
-
-[tool.cibuildwheel.linux]
-# TODO: auditwheel fails if LD_LIBRARY_PATH is not set correctly. Not sure about apprropriate value to set to
-#repair-wheel-command = "LD_LIBRARY_PATH=. auditwheel repair --lib-sdir . -w {dest_dir} {wheel}"
-repair-wheel-command = ""
-
-[tool.cibuildwheel.macos]
-# TODO: similar to above
-#repair-wheel-command = "DYLD_LIBRARY_PATH=. delocate-wheel --require-archs {delocate_archs} -w {dest_dir} -v {wheel}"
-repair-wheel-command = ""
 
 [tool.pytest.ini_options]
-addopts = "-m 'not benchmark'"
+addopts = "-Werror -m 'not benchmark'"
 testpaths = ["test/functional/python"]
 markers = [
     # Define benchmark marker to avoid warnings of marker not defined
@@ -129,6 +124,11 @@ source = ['spglib']
 
 [tool.ruff]
 line-length = 88
+exclude = [
+    "database/*"
+]
+
+[tool.ruff.lint]
 extend-select = [
     "F",           # pyflakes
     # "W",           # pycodestyle-warnings
@@ -183,7 +183,7 @@ extend-ignore = [
     "D101",
     "D102",
     "D103",
-    "D203",  # Confilct with D211
+    "D203",  # Conflict with D211
     "D205",
     "D213",  # Conflict with D212
 ]
@@ -197,11 +197,28 @@ files = ["python", "test/functional/python", "example/python_api"]
 python_version = "3.12"
 warn_unused_configs = true
 show_error_codes = true
-# TODO: Enable strict mode once we clean up type annotations
-# strict = true
 enable_error_code = ["ignore-without-code", "redundant-expr", "truthy-bool"]
 no_strict_optional = true
+# TODO: Cannot handle examples and tests strictly yet
+strict = false
+# For tests, we don't need type-annotation on test fixtures
+# Haven't seen `mypy.overrides` used with `files` instead of `modules`,
+# so adding these options globally
+disallow_untyped_defs = false
+disallow_incomplete_defs = false
+
+[[tool.mypy.overrides]]
+# For the main library we want to be as strict as possible
+module = ["spglib.*"]
+disallow_untyped_defs = true
+disallow_incomplete_defs = true
 
 [tool.codespell]
-ignore-words = "doc/codespell.txt"
-skip = "doc/references.bib"
+ignore-words = "docs/codespell.txt"
+skip = "docs/references.bib"
+
+[tool.cmake_pc_hooks]
+defines = [
+    "SPLGIB_WITH_Fortran=ON",
+    "SPLGIB_WITH_TESTS=ON",
+]
diff --git a/python/CMakeLists.txt b/python/CMakeLists.txt
index 14499af26..d5e234034 100644
--- a/python/CMakeLists.txt
+++ b/python/CMakeLists.txt
@@ -1,35 +1,125 @@
-Python3_add_library(Spglib_python MODULE WITH_SOABI _spglib.c)
+cmake_minimum_required(VERSION 3.25...3.29)
+
+#[=============================================================================[
+#                           Basic project definition                           #
+]=============================================================================]
+
+list(APPEND CMAKE_MESSAGE_CONTEXT Python)
+project(Spglib_Python
+        LANGUAGES CXX
+)
+
+set(CMAKE_CXX_STANDARD 17)
+set(CMAKE_CXX_STANDARD_REQUIRED ON)
+set(CMAKE_CXX_EXTENSIONS OFF)
+
+if (NOT CMAKE_BUILD_TYPE)
+    set(CMAKE_BUILD_TYPE Release)
+endif ()
+
+#[=============================================================================[
+#                                   Options                                   #
+]=============================================================================]
+
+option(SPGLIB_INSTALL "Spglib: Install project" ${PROJECT_IS_TOP_LEVEL})
+option(SPGLIB_SHARED_LIBS "Spglib: Build as a shared library" ${PROJECT_IS_TOP_LEVEL})
+
+#[=============================================================================[
+#                            Project configuration                            #
+]=============================================================================]
+
+include(GNUInstallDirs)
+
+set(BUILD_SHARED_LIBS ${SPGLIB_SHARED_LIBS})
+
+#[=============================================================================[
+#                                Public targets                                #
+]=============================================================================]
+
+# Running `find_package(Python)` early to be able to define target with `Python_add_library`
+find_package(Python 3.9 COMPONENTS REQUIRED Development.Module NumPy)
+find_package(pybind11 CONFIG REQUIRED)
+pybind11_add_module(Spglib_python MODULE WITH_SOABI)
+add_library(Spglib::python ALIAS Spglib_python)
+
+#[=============================================================================[
+#                              External packages                              #
+]=============================================================================]
+
+# Get Spglib if it's run as stand-alone project
+if (NOT TARGET Spglib::symspg)
+    find_package(Spglib CONFIG)
+    if (NOT Spglib_FOUND)
+        message(STATUS "Using bundled spglib sources")
+        add_subdirectory(${PROJECT_SOURCE_DIR}/.. _deps/spglib-build)
+    endif ()
+endif ()
+
+#[=============================================================================[
+#                               Main definition                               #
+]=============================================================================]
+
+# Define main target
 set_target_properties(Spglib_python PROPERTIES
-		OUTPUT_NAME _spglib)
+        OUTPUT_NAME _spglib
+        INSTALL_RPATH "$<IF:$<BOOL:${APPLE}>,@loader_path,$ORIGIN>/${CMAKE_INSTALL_LIBDIR}"
+)
+target_sources(Spglib_python PRIVATE
+        _spglib.cpp
+        py_bindings.cpp
+)
 target_link_libraries(Spglib_python PRIVATE
-		Spglib_symspg Python3::NumPy)
-if (NOT Python_INSTALL_DIR)
-	if (SKBUILD)
-		# If built with scikit-build-core, let it handle the installation
-		set(Python_INSTALL_DIR ".")
-	else ()
-		# Otherwise try to install in current python executable's setup
-		set(Python_INSTALL_DIR ${Python3_SITEARCH}/spglib)
-	endif ()
+        Spglib::symspg Python::NumPy
+)
+target_include_directories(Spglib_python PRIVATE
+        ${CMAKE_CURRENT_SOURCE_DIR}
+)
+# _version.py may not have been populated in source yet, use a dummy file for the build environment
+# TODO: Use a scikit-build-cli or other CLI to populate the metadata files
+if (NOT EXISTS ${CMAKE_CURRENT_SOURCE_DIR}/spglib/_version.py)
+    configure_file(_version.py.in spglib/_version.py)
+endif ()
+
+# Copy all python packages to the build directory
+file(COPY spglib
+        DESTINATION ${CMAKE_CURRENT_BINARY_DIR}/)
+# Link the built library to the package in the binary directory
+add_custom_command(TARGET Spglib_python POST_BUILD
+        COMMAND ${CMAKE_COMMAND} -E create_symlink
+        $<TARGET_FILE:Spglib_python>
+        ${CMAKE_CURRENT_BINARY_DIR}/spglib/$<TARGET_FILE_NAME:Spglib_python>
+)
+# On Windows make sure the dll files are in the build directory
+# https://stackoverflow.com/a/73550650
+if (CMAKE_VERSION VERSION_GREATER_EQUAL 3.26)
+    # This form works when no files are specified
+    add_custom_command(TARGET Spglib_python POST_BUILD
+            COMMAND ${CMAKE_COMMAND} -E copy -t ${CMAKE_CURRENT_BINARY_DIR}/spglib/ $<TARGET_RUNTIME_DLLS:Spglib_python>
+            COMMAND_EXPAND_LISTS
+    )
+else ()
+    if(WIN32)
+        add_custom_command(TARGET Spglib_python POST_BUILD
+                COMMAND ${CMAKE_COMMAND} -E copy $<TARGET_RUNTIME_DLLS:Spglib_python> ${CMAKE_CURRENT_BINARY_DIR}/spglib/
+                COMMAND_EXPAND_LISTS
+        )
+    endif ()
 endif ()
-if (SPGLIB_INSTALL)
-	if (WIN32)
-		# Windows needs RUNTIME as well to install the .dll file to
-		install(TARGETS Spglib_symspg
-				LIBRARY DESTINATION ${Python_INSTALL_DIR} COMPONENT Spglib_Runtime
-				PUBLIC_HEADER DESTINATION ${Python_INSTALL_DIR} COMPONENT Spglib_Runtime
-				RUNTIME DESTINATION ${Python_INSTALL_DIR} COMPONENT Spglib_Runtime)
-	else ()
-		# TODO: Cmake forces to install PUBLIC_HEADER when defined
-		# https://gitlab.kitware.com/cmake/cmake/-/issues/24326
-		install(TARGETS Spglib_symspg
-				LIBRARY DESTINATION ${Python_INSTALL_DIR} COMPONENT Spglib_Runtime
-				PUBLIC_HEADER DESTINATION ${Python_INSTALL_DIR} COMPONENT Spglib_Runtime)
-	endif ()
-	install(TARGETS Spglib_python
-			LIBRARY DESTINATION ${Python_INSTALL_DIR} COMPONENT Spglib_Runtime)
-
-	if (NOT SKBUILD)
-		install(DIRECTORY spglib/ DESTINATION ${Python_INSTALL_DIR} COMPONENT Spglib_Runtime)
-	endif ()
+
+#[=============================================================================[
+#                              Install or Export                              #
+]=============================================================================]
+
+if (NOT SKBUILD AND SPGLIB_INSTALL)
+    message(WARNING "Installing the python bindings outside of scikit-build-core environment is not supported.")
+elseif (SPGLIB_INSTALL)
+    if (TARGET Spglib_symspg)
+        # For windows systems we need to also install a copy of the dll files
+        install(TARGETS Spglib_symspg
+                RUNTIME DESTINATION .
+        )
+    endif ()
+    install(TARGETS Spglib_python
+            LIBRARY DESTINATION .
+    )
 endif ()
diff --git a/python/_spglib.c b/python/_spglib.c
deleted file mode 100644
index 7c78849a4..000000000
--- a/python/_spglib.c
+++ /dev/null
@@ -1,1455 +0,0 @@
-/* Copyright (C) 2015 Atsushi Togo */
-/* All rights reserved. */
-
-/* This file is part of spglib. */
-
-/* Redistribution and use in source and binary forms, with or without */
-/* modification, are permitted provided that the following conditions */
-/* are met: */
-
-/* * Redistributions of source code must retain the above copyright */
-/*   notice, this list of conditions and the following disclaimer. */
-
-/* * Redistributions in binary form must reproduce the above copyright */
-/*   notice, this list of conditions and the following disclaimer in */
-/*   the documentation and/or other materials provided with the */
-/*   distribution. */
-
-/* * Neither the name of the phonopy project nor the names of its */
-/*   contributors may be used to endorse or promote products derived */
-/*   from this software without specific prior written permission. */
-
-/* THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS */
-/* "AS IS" AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT */
-/* LIMITED TO, THE IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS */
-/* FOR A PARTICULAR PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL THE */
-/* COPYRIGHT HOLDER OR CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, */
-/* INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, */
-/* BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; */
-/* LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER */
-/* CAUSED AND ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT */
-/* LIABILITY, OR TORT (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN */
-/* ANY WAY OUT OF THE USE OF THIS SOFTWARE, EVEN IF ADVISED OF THE */
-/* POSSIBILITY OF SUCH DAMAGE. */
-
-#include <Python.h>
-#include <assert.h>
-// TODO: Switch to newer numpy api
-#define NPY_NO_DEPRECATED_API NPY_1_7_API_VERSION
-#include <numpy/arrayobject.h>
-#include <spglib.h>
-#include <stdio.h>
-
-static PyObject *py_get_version_tuple(PyObject *self, PyObject *args);
-static PyObject *py_get_version_string(PyObject *self, PyObject *args);
-static PyObject *py_get_version_full(PyObject *self, PyObject *args);
-static PyObject *py_get_commit(PyObject *self, PyObject *args);
-static PyObject *py_get_dataset(PyObject *self, PyObject *args);
-static PyObject *py_get_layerdataset(PyObject *self, PyObject *args);
-static PyObject *py_get_magnetic_dataset(PyObject *self, PyObject *args);
-static PyObject *py_get_spacegroup_type(PyObject *self, PyObject *args);
-static PyObject *py_get_spacegroup_type_from_symmetry(PyObject *self,
-                                                      PyObject *args);
-static PyObject *py_get_magnetic_spacegroup_type(PyObject *self,
-                                                 PyObject *args);
-static PyObject *py_get_pointgroup(PyObject *self, PyObject *args);
-static PyObject *py_standardize_cell(PyObject *self, PyObject *args);
-static PyObject *py_refine_cell(PyObject *self, PyObject *args);
-static PyObject *py_get_symmetry(PyObject *self, PyObject *args);
-static PyObject *py_get_symmetry_with_collinear_spin(PyObject *self,
-                                                     PyObject *args);
-static PyObject *py_get_symmetry_with_site_tensors(PyObject *self,
-                                                   PyObject *args);
-static PyObject *py_find_primitive(PyObject *self, PyObject *args);
-static PyObject *py_get_grid_point_from_address(PyObject *self, PyObject *args);
-static PyObject *py_get_ir_reciprocal_mesh(PyObject *self, PyObject *args);
-static PyObject *py_get_stabilized_reciprocal_mesh(PyObject *self,
-                                                   PyObject *args);
-static PyObject *py_get_grid_points_by_rotations(PyObject *self,
-                                                 PyObject *args);
-static PyObject *py_get_BZ_grid_points_by_rotations(PyObject *self,
-                                                    PyObject *args);
-static PyObject *py_relocate_BZ_grid_address(PyObject *self, PyObject *args);
-static PyObject *py_get_symmetry_from_database(PyObject *self, PyObject *args);
-static PyObject *py_get_magnetic_symmetry_from_database(PyObject *self,
-                                                        PyObject *args);
-static PyObject *py_delaunay_reduce(PyObject *self, PyObject *args);
-static PyObject *py_niggli_reduce(PyObject *self, PyObject *args);
-static PyObject *py_get_hall_number_from_symmetry(PyObject *self,
-                                                  PyObject *args);
-static PyObject *py_get_error_message(PyObject *self, PyObject *args);
-
-struct module_state {
-    PyObject *error;
-};
-
-static PyObject *error_out(PyObject *m) {
-    struct module_state *st = (struct module_state *)PyModule_GetState(m);
-    PyErr_SetString(st->error, "something bad happened");
-    return NULL;
-}
-
-static PyMethodDef _spglib_methods[] = {
-    {"error_out", (PyCFunction)error_out, METH_NOARGS, NULL},
-    {"version_tuple", py_get_version_tuple, METH_NOARGS, "Spglib version"},
-    {"version_string", py_get_version_string, METH_NOARGS, "Spglib version"},
-    {"version_full", py_get_version_full, METH_NOARGS, "Spglib version"},
-    {"commit", py_get_commit, METH_NOARGS, "Spglib version"},
-    {"dataset", py_get_dataset, METH_VARARGS, "Dataset for crystal symmetry"},
-    {"layerdataset", py_get_layerdataset, METH_VARARGS,
-     "Dataset for layer symmetry"},
-    {"magnetic_dataset", py_get_magnetic_dataset, METH_VARARGS,
-     "Magnetic dataset for crystal symmetry"},
-    {"spacegroup_type", py_get_spacegroup_type, METH_VARARGS,
-     "Space-group type symbols"},
-    {"spacegroup_type_from_symmetry", py_get_spacegroup_type_from_symmetry,
-     METH_VARARGS, "Space-group type symbols from symmetry operations"},
-    {"magnetic_spacegroup_type", py_get_magnetic_spacegroup_type, METH_VARARGS,
-     "Magnetic space-group type symbols"},
-    {"symmetry_from_database", py_get_symmetry_from_database, METH_VARARGS,
-     "Get symmetry operations from database"},
-    {"magnetic_symmetry_from_database", py_get_magnetic_symmetry_from_database,
-     METH_VARARGS, "Get magnetic symmetry operations from database"},
-    {"pointgroup", py_get_pointgroup, METH_VARARGS,
-     "International symbol of pointgroup"},
-    {"standardize_cell", py_standardize_cell, METH_VARARGS, "Standardize cell"},
-    {"refine_cell", py_refine_cell, METH_VARARGS, "Refine cell"},
-    {"symmetry", py_get_symmetry, METH_VARARGS, "Symmetry operations"},
-    {"symmetry_with_collinear_spin", py_get_symmetry_with_collinear_spin,
-     METH_VARARGS, "Symmetry operations with collinear spin magnetic moments"},
-    {"symmetry_with_site_tensors", py_get_symmetry_with_site_tensors,
-     METH_VARARGS, "Symmetry operations with site vectors"},
-    {"primitive", py_find_primitive, METH_VARARGS,
-     "Find primitive cell in the input cell"},
-    {"grid_point_from_address", py_get_grid_point_from_address, METH_VARARGS,
-     "Translate grid address to grid point index"},
-    {"ir_reciprocal_mesh", py_get_ir_reciprocal_mesh, METH_VARARGS,
-     "Reciprocal mesh points with map"},
-    {"stabilized_reciprocal_mesh", py_get_stabilized_reciprocal_mesh,
-     METH_VARARGS, "Reciprocal mesh points with map"},
-    {"grid_points_by_rotations", py_get_grid_points_by_rotations, METH_VARARGS,
-     "Rotated grid points are returned"},
-    {"BZ_grid_points_by_rotations", py_get_BZ_grid_points_by_rotations,
-     METH_VARARGS, "Rotated grid points in BZ are returned"},
-    {"BZ_grid_address", py_relocate_BZ_grid_address, METH_VARARGS,
-     "Relocate grid addresses inside Brillouin zone"},
-    {"delaunay_reduce", py_delaunay_reduce, METH_VARARGS, "Delaunay reduction"},
-    {"niggli_reduce", py_niggli_reduce, METH_VARARGS, "Niggli reduction"},
-    {"hall_number_from_symmetry", py_get_hall_number_from_symmetry,
-     METH_VARARGS, "Space group type is searched from symmetry operations."},
-    {"error_message", py_get_error_message, METH_VARARGS, "Error message"},
-
-    {NULL, NULL, 0, NULL}};
-
-static int _spglib_traverse(PyObject *m, visitproc visit, void *arg) {
-    Py_VISIT(((struct module_state *)PyModule_GetState(m))->error);
-    return 0;
-}
-
-static int _spglib_clear(PyObject *m) {
-    Py_CLEAR(((struct module_state *)PyModule_GetState(m))->error);
-    return 0;
-}
-
-static struct PyModuleDef moduledef = {PyModuleDef_HEAD_INIT,
-                                       "_spglib",
-                                       NULL,
-                                       sizeof(struct module_state),
-                                       _spglib_methods,
-                                       NULL,
-                                       _spglib_traverse,
-                                       _spglib_clear,
-                                       NULL};
-
-// Define macro to make sure symbol is exported
-// TODO: Switch to C23 native
-#if defined(_WIN32) || defined(WIN32)
-// Note: actually gcc and intel seem to also supports this syntax.
-#ifdef _MSC_VER
-#define EXPORT __declspec(dllexport)
-#else
-#define EXPORT __attribute__((dllexport))
-#endif
-#else
-#define EXPORT __attribute__((visibility("default")))
-#endif
-
-EXPORT PyObject *PyInit__spglib(void) {
-    struct module_state *st;
-    PyObject *module = PyModule_Create(&moduledef);
-
-    if (module == NULL) return NULL;
-
-    st = (struct module_state *)PyModule_GetState(module);
-
-    st->error = PyErr_NewException("_spglib.Error", NULL, NULL);
-    if (st->error == NULL) {
-        Py_DECREF(module);
-        return NULL;
-    }
-    return module;
-}
-
-static PyObject *py_get_version_tuple(PyObject *self, PyObject *args) {
-    PyObject *tuple = PyTuple_New(3);
-    PyTuple_SetItem(tuple, 0, PyLong_FromLong((long)spg_get_major_version()));
-    PyTuple_SetItem(tuple, 1, PyLong_FromLong((long)spg_get_minor_version()));
-    PyTuple_SetItem(tuple, 2, PyLong_FromLong((long)spg_get_micro_version()));
-
-    return tuple;
-}
-
-static PyObject *py_get_version_string(PyObject *self, PyObject *args) {
-    return PyUnicode_FromString(spg_get_version());
-}
-
-static PyObject *py_get_version_full(PyObject *self, PyObject *args) {
-    return PyUnicode_FromString(spg_get_version_full());
-}
-
-static PyObject *py_get_commit(PyObject *self, PyObject *args) {
-    return PyUnicode_FromString(spg_get_commit());
-}
-
-PyObject *build_python_list_from_dataset(SpglibDataset *dataset) {
-    int len_list = 21;
-    PyObject *array, *vec, *mat, *rot, *trans, *wyckoffs, *equiv_atoms;
-    PyObject *crystallographic_orbits;
-    PyObject *site_symmetry_symbols, *primitive_lattice, *mapping_to_primitive;
-    PyObject *std_lattice, *std_types, *std_positions,
-        *std_mapping_to_primitive;
-
-    PyObject *std_rotation;
-
-    int i, j, k, n;
-    array = PyList_New(len_list);
-    n = 0;
-
-    /* Space group number, international symbol, hall symbol */
-    PyList_SetItem(array, n, PyLong_FromLong((long)dataset->spacegroup_number));
-    n++;
-    PyList_SetItem(array, n, PyLong_FromLong((long)dataset->hall_number));
-    n++;
-    PyList_SetItem(array, n,
-                   PyUnicode_FromString(dataset->international_symbol));
-    n++;
-    PyList_SetItem(array, n, PyUnicode_FromString(dataset->hall_symbol));
-    n++;
-    PyList_SetItem(array, n, PyUnicode_FromString(dataset->choice));
-    n++;
-
-    /* Transformation matrix */
-    mat = PyList_New(3);
-    for (i = 0; i < 3; i++) {
-        vec = PyList_New(3);
-        for (j = 0; j < 3; j++) {
-            PyList_SetItem(
-                vec, j,
-                PyFloat_FromDouble(dataset->transformation_matrix[i][j]));
-        }
-        PyList_SetItem(mat, i, vec);
-    }
-    PyList_SetItem(array, n, mat);
-    n++;
-
-    /* Origin shift */
-    vec = PyList_New(3);
-    for (i = 0; i < 3; i++) {
-        PyList_SetItem(vec, i, PyFloat_FromDouble(dataset->origin_shift[i]));
-    }
-    PyList_SetItem(array, n, vec);
-    n++;
-
-    /* Rotation matrices */
-    rot = PyList_New(dataset->n_operations);
-    for (i = 0; i < dataset->n_operations; i++) {
-        mat = PyList_New(3);
-        for (j = 0; j < 3; j++) {
-            vec = PyList_New(3);
-            for (k = 0; k < 3; k++) {
-                PyList_SetItem(
-                    vec, k, PyLong_FromLong((long)dataset->rotations[i][j][k]));
-            }
-            PyList_SetItem(mat, j, vec);
-        }
-        PyList_SetItem(rot, i, mat);
-    }
-    PyList_SetItem(array, n, rot);
-    n++;
-
-    /* Translation vectors */
-    trans = PyList_New(dataset->n_operations);
-    for (i = 0; i < dataset->n_operations; i++) {
-        vec = PyList_New(3);
-        for (j = 0; j < 3; j++) {
-            PyList_SetItem(vec, j,
-                           PyFloat_FromDouble(dataset->translations[i][j]));
-        }
-        PyList_SetItem(trans, i, vec);
-    }
-    PyList_SetItem(array, n, trans);
-    n++;
-
-    /* Wyckoff letters, Equivalent atoms */
-    wyckoffs = PyList_New(dataset->n_atoms);
-    site_symmetry_symbols = PyList_New(dataset->n_atoms);
-    crystallographic_orbits = PyList_New(dataset->n_atoms);
-    equiv_atoms = PyList_New(dataset->n_atoms);
-    mapping_to_primitive = PyList_New(dataset->n_atoms);
-    for (i = 0; i < dataset->n_atoms; i++) {
-        PyList_SetItem(wyckoffs, i,
-                       PyLong_FromLong((long)dataset->wyckoffs[i]));
-        PyList_SetItem(site_symmetry_symbols, i,
-                       PyUnicode_FromString(dataset->site_symmetry_symbols[i]));
-        PyList_SetItem(equiv_atoms, i,
-                       PyLong_FromLong((long)dataset->equivalent_atoms[i]));
-        PyList_SetItem(
-            crystallographic_orbits, i,
-            PyLong_FromLong((long)dataset->crystallographic_orbits[i]));
-        PyList_SetItem(mapping_to_primitive, i,
-                       PyLong_FromLong((long)dataset->mapping_to_primitive[i]));
-    }
-    PyList_SetItem(array, n, wyckoffs);
-    n++;
-    PyList_SetItem(array, n, site_symmetry_symbols);
-    n++;
-    PyList_SetItem(array, n, crystallographic_orbits);
-    n++;
-    PyList_SetItem(array, n, equiv_atoms);
-    n++;
-
-    primitive_lattice = PyList_New(3);
-    for (i = 0; i < 3; i++) {
-        vec = PyList_New(3);
-        for (j = 0; j < 3; j++) {
-            PyList_SetItem(
-                vec, j, PyFloat_FromDouble(dataset->primitive_lattice[i][j]));
-        }
-        PyList_SetItem(primitive_lattice, i, vec);
-    }
-    PyList_SetItem(array, n, primitive_lattice);
-    n++;
-
-    PyList_SetItem(array, n, mapping_to_primitive);
-    n++;
-
-    std_lattice = PyList_New(3);
-    for (i = 0; i < 3; i++) {
-        vec = PyList_New(3);
-        for (j = 0; j < 3; j++) {
-            PyList_SetItem(vec, j,
-                           PyFloat_FromDouble(dataset->std_lattice[i][j]));
-        }
-        PyList_SetItem(std_lattice, i, vec);
-    }
-    PyList_SetItem(array, n, std_lattice);
-    n++;
-
-    /* Standardized unit cell */
-    std_types = PyList_New(dataset->n_std_atoms);
-    std_positions = PyList_New(dataset->n_std_atoms);
-    std_mapping_to_primitive = PyList_New(dataset->n_std_atoms);
-    for (i = 0; i < dataset->n_std_atoms; i++) {
-        vec = PyList_New(3);
-        for (j = 0; j < 3; j++) {
-            PyList_SetItem(vec, j,
-                           PyFloat_FromDouble(dataset->std_positions[i][j]));
-        }
-        PyList_SetItem(std_types, i,
-                       PyLong_FromLong((long)dataset->std_types[i]));
-        PyList_SetItem(std_positions, i, vec);
-        PyList_SetItem(
-            std_mapping_to_primitive, i,
-            PyLong_FromLong((long)dataset->std_mapping_to_primitive[i]));
-    }
-    PyList_SetItem(array, n, std_types);
-    n++;
-    PyList_SetItem(array, n, std_positions);
-    n++;
-
-    std_rotation = PyList_New(3);
-    for (i = 0; i < 3; i++) {
-        vec = PyList_New(3);
-        for (j = 0; j < 3; j++) {
-            PyList_SetItem(
-                vec, j, PyFloat_FromDouble(dataset->std_rotation_matrix[i][j]));
-        }
-        PyList_SetItem(std_rotation, i, vec);
-    }
-    PyList_SetItem(array, n, std_rotation);
-    n++;
-
-    PyList_SetItem(array, n, std_mapping_to_primitive);
-    n++;
-
-    /* Point group */
-    /* PyList_SetItem(array, n, PyLong_FromLong((long)
-     * dataset->pointgroup_number)); */
-    /* n++; */
-    PyList_SetItem(array, n, PyUnicode_FromString(dataset->pointgroup_symbol));
-    n++;
-
-    assert(n == len_list);
-    return array;
-}
-
-static PyObject *py_get_dataset(PyObject *self, PyObject *args) {
-    int hall_number;
-    double symprec, angle_tolerance;
-    PyArrayObject *py_lattice;
-    PyArrayObject *py_positions;
-    PyArrayObject *py_atom_types;
-    PyObject *array;
-    double(*lat)[3];
-    double(*pos)[3];
-    int num_atom;
-    int *typat;
-    SpglibDataset *dataset;
-
-    if (!PyArg_ParseTuple(args, "OOOidd", &py_lattice, &py_positions,
-                          &py_atom_types, &hall_number, &symprec,
-                          &angle_tolerance)) {
-        return NULL;
-    }
-
-    lat = (double(*)[3])PyArray_DATA(py_lattice);
-    pos = (double(*)[3])PyArray_DATA(py_positions);
-    num_atom = PyArray_DIMS(py_positions)[0];
-    typat = (int *)PyArray_DATA(py_atom_types);
-
-    if ((dataset = spgat_get_dataset_with_hall_number(
-             lat, pos, typat, num_atom, hall_number, symprec,
-             angle_tolerance)) == NULL) {
-        Py_RETURN_NONE;
-    }
-
-    array = build_python_list_from_dataset(dataset);
-    spg_free_dataset(dataset);
-
-    return array;
-}
-
-static PyObject *py_get_layerdataset(PyObject *self, PyObject *args) {
-    int aperiodic_dir;
-    double symprec;
-    PyArrayObject *py_lattice;
-    PyArrayObject *py_positions;
-    PyArrayObject *py_atom_types;
-
-    PyObject *array;
-
-    double(*lat)[3];
-    double(*pos)[3];
-    int num_atom, len_list;
-    int *typat;
-    SpglibDataset *dataset;
-
-    if (!PyArg_ParseTuple(args, "OOOid", &py_lattice, &py_positions,
-                          &py_atom_types, &aperiodic_dir, &symprec)) {
-        return NULL;
-    }
-
-    if (!PyArray_IS_C_CONTIGUOUS(py_lattice)) {
-        PyErr_SetString(PyExc_RuntimeError, "Lattice vector not C_CONTIGUOUS");
-        return NULL;
-    }
-    if (!PyArray_IS_C_CONTIGUOUS(py_positions)) {
-        PyErr_SetString(PyExc_RuntimeError,
-                        "Positions vector not C_CONTIGUOUS");
-        return NULL;
-    }
-    if (!PyArray_IS_C_CONTIGUOUS(py_atom_types)) {
-        PyErr_SetString(PyExc_RuntimeError,
-                        "Atom types vector not C_CONTIGUOUS");
-        return NULL;
-    }
-
-    lat = (double(*)[3])PyArray_DATA(py_lattice);
-    pos = (double(*)[3])PyArray_DATA(py_positions);
-    num_atom = PyArray_DIMS(py_positions)[0];
-    typat = (int *)PyArray_DATA(py_atom_types);
-
-    dataset = spg_get_layer_dataset(lat, pos, typat, num_atom, aperiodic_dir,
-                                    symprec);
-
-    if (!dataset) {
-        Py_RETURN_NONE;
-    }
-
-    // NOTE: This code is still experimental. It parses the information
-    // from layer dataset exactly as it would from normal dataset.
-    // It should be checked that all of this information makes sense.
-    array = build_python_list_from_dataset(dataset);
-    spg_free_dataset(dataset);
-
-    return array;
-}
-
-static PyObject *py_get_magnetic_dataset(PyObject *self, PyObject *args) {
-    int tensor_rank, is_axial;
-    double symprec, angle_tolerance, mag_symprec;
-    PyArrayObject *py_lattice, *py_positions, *py_atom_types, *py_magmoms;
-
-    int num_atom;
-    double(*lat)[3];
-    double(*pos)[3];
-    int *typeat;
-    double *tensors;
-    SpglibMagneticDataset *dataset;
-
-    PyObject *array, *rot, *trans, *timerev, *equiv_atoms, *mat, *vec;
-    PyObject *std_lattice, *std_types, *std_positions, *std_tensors;
-    PyObject *std_rotation;
-    PyObject *primitive_lattice;
-    int len_list, n, i, j, k, n_tensors;
-
-    if (!PyArg_ParseTuple(args, "OOOOiiddd", &py_lattice, &py_positions,
-                          &py_atom_types, &py_magmoms, &tensor_rank, &is_axial,
-                          &symprec, &angle_tolerance, &mag_symprec)) {
-        return NULL;
-    }
-
-    lat = (double(*)[3])PyArray_DATA(py_lattice);
-    pos = (double(*)[3])PyArray_DATA(py_positions);
-    num_atom = PyArray_DIMS(py_positions)[0];
-    typeat = (int *)PyArray_DATA(py_atom_types);
-    tensors = (double *)PyArray_DATA(py_magmoms);
-
-    if ((dataset = spgms_get_magnetic_dataset(
-             lat, pos, typeat, tensors, tensor_rank, num_atom, is_axial,
-             symprec, angle_tolerance, mag_symprec)) == NULL) {
-        Py_RETURN_NONE;
-    }
-
-    len_list = 19;
-    array = PyList_New(len_list);
-    n = 0;
-
-    /* Magnetic space-group type */
-    PyList_SetItem(array, n++, PyLong_FromLong((long)dataset->uni_number));
-    PyList_SetItem(array, n++, PyLong_FromLong((long)dataset->msg_type));
-    PyList_SetItem(array, n++, PyLong_FromLong((long)dataset->hall_number));
-    PyList_SetItem(array, n++, PyLong_FromLong((long)dataset->tensor_rank));
-
-    /* Magnetic symmetry operations */
-    PyList_SetItem(array, n++, PyLong_FromLong((long)dataset->n_operations));
-
-    /* Rotation */
-    rot = PyList_New(dataset->n_operations);
-    for (i = 0; i < dataset->n_operations; i++) {
-        mat = PyList_New(3);
-        for (j = 0; j < 3; j++) {
-            vec = PyList_New(3);
-            for (k = 0; k < 3; k++) {
-                PyList_SetItem(
-                    vec, k, PyLong_FromLong((long)dataset->rotations[i][j][k]));
-            }
-            PyList_SetItem(mat, j, vec);
-        }
-        PyList_SetItem(rot, i, mat);
-    }
-    PyList_SetItem(array, n++, rot);
-
-    /* Translation vectors */
-    trans = PyList_New(dataset->n_operations);
-    for (i = 0; i < dataset->n_operations; i++) {
-        vec = PyList_New(3);
-        for (j = 0; j < 3; j++) {
-            PyList_SetItem(vec, j,
-                           PyFloat_FromDouble(dataset->translations[i][j]));
-        }
-        PyList_SetItem(trans, i, vec);
-    }
-    PyList_SetItem(array, n++, trans);
-
-    /* Time reversals */
-    timerev = PyList_New(dataset->n_operations);
-    for (i = 0; i < dataset->n_operations; i++) {
-        PyList_SetItem(timerev, i,
-                       PyLong_FromLong((long)dataset->time_reversals[i]));
-    }
-    PyList_SetItem(array, n++, timerev);
-
-    /* Equivalent atoms */
-    PyList_SetItem(array, n++, PyLong_FromLong((long)dataset->n_atoms));
-    equiv_atoms = PyList_New(dataset->n_atoms);
-    for (i = 0; i < dataset->n_atoms; i++) {
-        PyList_SetItem(equiv_atoms, i,
-                       PyLong_FromLong((long)dataset->equivalent_atoms[i]));
-    }
-    PyList_SetItem(array, n++, equiv_atoms);
-
-    /* Transformation matrix to standardized setting */
-    mat = PyList_New(3);
-    for (i = 0; i < 3; i++) {
-        vec = PyList_New(3);
-        for (j = 0; j < 3; j++) {
-            PyList_SetItem(
-                vec, j,
-                PyFloat_FromDouble(dataset->transformation_matrix[i][j]));
-        }
-        PyList_SetItem(mat, i, vec);
-    }
-    PyList_SetItem(array, n++, mat);
-
-    /* Origin shift */
-    vec = PyList_New(3);
-    for (i = 0; i < 3; i++) {
-        PyList_SetItem(vec, i, PyFloat_FromDouble(dataset->origin_shift[i]));
-    }
-    PyList_SetItem(array, n++, vec);
-
-    /* Standardized crystal structure */
-    PyList_SetItem(array, n++, PyLong_FromLong((long)dataset->n_std_atoms));
-
-    std_lattice = PyList_New(3);
-    for (i = 0; i < 3; i++) {
-        vec = PyList_New(3);
-        for (j = 0; j < 3; j++) {
-            PyList_SetItem(vec, j,
-                           PyFloat_FromDouble(dataset->std_lattice[i][j]));
-        }
-        PyList_SetItem(std_lattice, i, vec);
-    }
-    PyList_SetItem(array, n++, std_lattice);
-
-    std_types = PyList_New(dataset->n_std_atoms);
-    std_positions = PyList_New(dataset->n_std_atoms);
-    for (i = 0; i < dataset->n_std_atoms; i++) {
-        vec = PyList_New(3);
-        for (j = 0; j < 3; j++) {
-            PyList_SetItem(vec, j,
-                           PyFloat_FromDouble(dataset->std_positions[i][j]));
-        }
-        PyList_SetItem(std_types, i,
-                       PyLong_FromLong((long)dataset->std_types[i]));
-        PyList_SetItem(std_positions, i, vec);
-    }
-    PyList_SetItem(array, n++, std_types);
-    PyList_SetItem(array, n++, std_positions);
-
-    if (tensor_rank == 0) {
-        n_tensors = dataset->n_std_atoms;
-    } else if (tensor_rank == 1) {
-        n_tensors = 3 * dataset->n_std_atoms;
-    } else {
-        Py_RETURN_NONE;
-    }
-    std_tensors = PyList_New(n_tensors);
-    for (i = 0; i < n_tensors; i++) {
-        PyList_SetItem(std_tensors, i,
-                       PyFloat_FromDouble(dataset->std_tensors[i]));
-    }
-    PyList_SetItem(array, n++, std_tensors);
-
-    std_rotation = PyList_New(3);
-    for (i = 0; i < 3; i++) {
-        vec = PyList_New(3);
-        for (j = 0; j < 3; j++) {
-            PyList_SetItem(
-                vec, j, PyFloat_FromDouble(dataset->std_rotation_matrix[i][j]));
-        }
-        PyList_SetItem(std_rotation, i, vec);
-    }
-    PyList_SetItem(array, n++, std_rotation);
-
-    /* Intermediate datum in symmetry search */
-    primitive_lattice = PyList_New(3);
-    for (i = 0; i < 3; i++) {
-        vec = PyList_New(3);
-        for (j = 0; j < 3; j++) {
-            PyList_SetItem(
-                vec, j, PyFloat_FromDouble(dataset->primitive_lattice[i][j]));
-        }
-        PyList_SetItem(primitive_lattice, i, vec);
-    }
-    PyList_SetItem(array, n++, primitive_lattice);
-
-    assert(n == len_list);
-
-    spg_free_magnetic_dataset(dataset);
-
-    return array;
-}
-
-static PyObject *py_get_symmetry_from_database(PyObject *self, PyObject *args) {
-    int hall_number;
-    PyArrayObject *py_rotations;
-    PyArrayObject *py_translations;
-
-    int(*rot)[3][3];
-    double(*trans)[3];
-    int num_sym;
-
-    if (!PyArg_ParseTuple(args, "OOi", &py_rotations, &py_translations,
-                          &hall_number)) {
-        return NULL;
-    }
-
-    if (PyArray_DIMS(py_rotations)[0] < 192 ||
-        PyArray_DIMS(py_translations)[0] < 192) {
-        Py_RETURN_NONE;
-    }
-
-    rot = (int(*)[3][3])PyArray_DATA(py_rotations);
-    trans = (double(*)[3])PyArray_DATA(py_translations);
-
-    num_sym = spg_get_symmetry_from_database(rot, trans, hall_number);
-
-    return PyLong_FromLong((long)num_sym);
-}
-
-static PyObject *py_get_magnetic_symmetry_from_database(PyObject *self,
-                                                        PyObject *args) {
-    PyArrayObject *py_rotations;
-    PyArrayObject *py_translations;
-    PyArrayObject *py_time_reversals;
-    int uni_number;
-    int hall_number;
-
-    int(*rot)[3][3];
-    double(*trans)[3];
-    int *timerev;
-    int num_sym;
-
-    if (!PyArg_ParseTuple(args, "OOOii", &py_rotations, &py_translations,
-                          &py_time_reversals, &uni_number, &hall_number)) {
-        return NULL;
-    }
-
-    rot = (int(*)[3][3])PyArray_DATA(py_rotations);
-    trans = (double(*)[3])PyArray_DATA(py_translations);
-    timerev = (int *)PyArray_DATA(py_time_reversals);
-
-    num_sym = spg_get_magnetic_symmetry_from_database(rot, trans, timerev,
-                                                      uni_number, hall_number);
-
-    return PyLong_FromLong((long)num_sym);
-}
-
-static PyObject *py_get_spacegroup_type(PyObject *self, PyObject *args) {
-    int n, hall_number;
-    PyObject *array;
-    SpglibSpacegroupType spg_type;
-
-    if (!PyArg_ParseTuple(args, "i", &hall_number)) {
-        return NULL;
-    }
-
-    spg_type = spg_get_spacegroup_type(hall_number);
-    if (spg_type.number == 0) {
-        Py_RETURN_NONE;
-    }
-
-    array = PyList_New(12);
-    n = 0;
-    PyList_SetItem(array, n, PyLong_FromLong((long)spg_type.number));
-    n++;
-    PyList_SetItem(array, n,
-                   PyUnicode_FromString(spg_type.international_short));
-    n++;
-    PyList_SetItem(array, n, PyUnicode_FromString(spg_type.international_full));
-    n++;
-    PyList_SetItem(array, n, PyUnicode_FromString(spg_type.international));
-    n++;
-    PyList_SetItem(array, n, PyUnicode_FromString(spg_type.schoenflies));
-    n++;
-    PyList_SetItem(array, n, PyLong_FromLong((long)spg_type.hall_number));
-    n++;
-    PyList_SetItem(array, n, PyUnicode_FromString(spg_type.hall_symbol));
-    n++;
-    PyList_SetItem(array, n, PyUnicode_FromString(spg_type.choice));
-    n++;
-    PyList_SetItem(array, n,
-                   PyUnicode_FromString(spg_type.pointgroup_international));
-    n++;
-    PyList_SetItem(array, n,
-                   PyUnicode_FromString(spg_type.pointgroup_schoenflies));
-    n++;
-    PyList_SetItem(
-        array, n,
-        PyLong_FromLong((long)spg_type.arithmetic_crystal_class_number));
-    n++;
-    PyList_SetItem(
-        array, n,
-        PyUnicode_FromString(spg_type.arithmetic_crystal_class_symbol));
-    n++;
-
-    return array;
-}
-
-static PyObject *py_get_spacegroup_type_from_symmetry(PyObject *self,
-                                                      PyObject *args) {
-    PyArrayObject *py_rotations;
-    PyArrayObject *py_translations;
-    PyArrayObject *py_lattice;
-    double symprec;
-
-    int(*rot)[3][3];
-    double(*trans)[3];
-    double(*lat)[3];
-    int num_sym, n;
-    PyObject *array;
-    SpglibSpacegroupType spg_type;
-
-    if (!PyArg_ParseTuple(args, "OOOd", &py_rotations, &py_translations,
-                          &py_lattice, &symprec)) {
-        return NULL;
-    }
-
-    rot = (int(*)[3][3])PyArray_DATA(py_rotations);
-    trans = (double(*)[3])PyArray_DATA(py_translations);
-    lat = (double(*)[3])PyArray_DATA(py_lattice);
-    num_sym = PyArray_DIMS(py_rotations)[0];
-
-    spg_type = spg_get_spacegroup_type_from_symmetry(rot, trans, num_sym, lat,
-                                                     symprec);
-    if (spg_type.number == 0) {
-        Py_RETURN_NONE;
-    }
-
-    array = PyList_New(12);
-    n = 0;
-    PyList_SetItem(array, n, PyLong_FromLong((long)spg_type.number));
-    n++;
-    PyList_SetItem(array, n,
-                   PyUnicode_FromString(spg_type.international_short));
-    n++;
-    PyList_SetItem(array, n, PyUnicode_FromString(spg_type.international_full));
-    n++;
-    PyList_SetItem(array, n, PyUnicode_FromString(spg_type.international));
-    n++;
-    PyList_SetItem(array, n, PyUnicode_FromString(spg_type.schoenflies));
-    n++;
-    PyList_SetItem(array, n, PyLong_FromLong((long)spg_type.hall_number));
-    n++;
-    PyList_SetItem(array, n, PyUnicode_FromString(spg_type.hall_symbol));
-    n++;
-    PyList_SetItem(array, n, PyUnicode_FromString(spg_type.choice));
-    n++;
-    PyList_SetItem(array, n,
-                   PyUnicode_FromString(spg_type.pointgroup_international));
-    n++;
-    PyList_SetItem(array, n,
-                   PyUnicode_FromString(spg_type.pointgroup_schoenflies));
-    n++;
-    PyList_SetItem(
-        array, n,
-        PyLong_FromLong((long)spg_type.arithmetic_crystal_class_number));
-    n++;
-    PyList_SetItem(
-        array, n,
-        PyUnicode_FromString(spg_type.arithmetic_crystal_class_symbol));
-    n++;
-
-    return array;
-}
-
-static PyObject *py_get_magnetic_spacegroup_type(PyObject *self,
-                                                 PyObject *args) {
-    int n, uni_number;
-    PyObject *array;
-    SpglibMagneticSpacegroupType msg_type;
-
-    if (!PyArg_ParseTuple(args, "i", &uni_number)) {
-        return NULL;
-    }
-
-    msg_type = spg_get_magnetic_spacegroup_type(uni_number);
-    if (msg_type.number == 0) {
-        Py_RETURN_NONE;
-    }
-
-    array = PyList_New(6);
-    n = 0;
-    PyList_SetItem(array, n++, PyLong_FromLong((long)msg_type.uni_number));
-    PyList_SetItem(array, n++, PyLong_FromLong((long)msg_type.litvin_number));
-    PyList_SetItem(array, n++, PyUnicode_FromString(msg_type.bns_number));
-    PyList_SetItem(array, n++, PyUnicode_FromString(msg_type.og_number));
-    PyList_SetItem(array, n++, PyLong_FromLong((long)msg_type.number));
-    PyList_SetItem(array, n++, PyLong_FromLong((long)msg_type.type));
-
-    return array;
-}
-
-static PyObject *py_get_pointgroup(PyObject *self, PyObject *args) {
-    PyArrayObject *py_rotations;
-
-    int i, j;
-    int trans_mat[3][3];
-    char symbol[6];
-    PyObject *array, *mat, *vec;
-    int(*rot)[3][3];
-    int num_rot;
-    int ptg_num;
-
-    if (!PyArg_ParseTuple(args, "O", &py_rotations)) {
-        return NULL;
-    }
-
-    rot = (int(*)[3][3])PyArray_DATA(py_rotations);
-    num_rot = PyArray_DIMS(py_rotations)[0];
-    ptg_num = spg_get_pointgroup(symbol, trans_mat, rot, num_rot);
-
-    /* Transformation matrix */
-    mat = PyList_New(3);
-    for (i = 0; i < 3; i++) {
-        vec = PyList_New(3);
-        for (j = 0; j < 3; j++) {
-            PyList_SetItem(vec, j, PyLong_FromLong((long)trans_mat[i][j]));
-        }
-        PyList_SetItem(mat, i, vec);
-    }
-
-    array = PyList_New(3);
-    PyList_SetItem(array, 0, PyUnicode_FromString(symbol));
-    PyList_SetItem(array, 1, PyLong_FromLong((long)ptg_num));
-    PyList_SetItem(array, 2, mat);
-
-    return array;
-}
-
-static PyObject *py_standardize_cell(PyObject *self, PyObject *args) {
-    int num_atom, to_primitive, no_idealize;
-    double symprec, angle_tolerance;
-    PyArrayObject *py_lattice;
-    PyArrayObject *py_positions;
-    PyArrayObject *py_atom_types;
-
-    double(*lat)[3];
-    double(*pos)[3];
-    int *typat;
-    int num_atom_std;
-
-    if (!PyArg_ParseTuple(args, "OOOiiidd", &py_lattice, &py_positions,
-                          &py_atom_types, &num_atom, &to_primitive,
-                          &no_idealize, &symprec, &angle_tolerance)) {
-        return NULL;
-    }
-
-    lat = (double(*)[3])PyArray_DATA(py_lattice);
-    pos = (double(*)[3])PyArray_DATA(py_positions);
-    typat = (int *)PyArray_DATA(py_atom_types);
-
-    num_atom_std =
-        spgat_standardize_cell(lat, pos, typat, num_atom, to_primitive,
-                               no_idealize, symprec, angle_tolerance);
-
-    return PyLong_FromLong((long)num_atom_std);
-}
-
-static PyObject *py_refine_cell(PyObject *self, PyObject *args) {
-    int num_atom;
-    double symprec, angle_tolerance;
-    PyArrayObject *py_lattice;
-    PyArrayObject *py_positions;
-    PyArrayObject *py_atom_types;
-
-    double(*lat)[3];
-    double(*pos)[3];
-    int *typat;
-    int num_atom_std;
-
-    if (!PyArg_ParseTuple(args, "OOOidd", &py_lattice, &py_positions,
-                          &py_atom_types, &num_atom, &symprec,
-                          &angle_tolerance)) {
-        return NULL;
-    }
-
-    lat = (double(*)[3])PyArray_DATA(py_lattice);
-    pos = (double(*)[3])PyArray_DATA(py_positions);
-    typat = (int *)PyArray_DATA(py_atom_types);
-
-    num_atom_std =
-        spgat_refine_cell(lat, pos, typat, num_atom, symprec, angle_tolerance);
-
-    return PyLong_FromLong((long)num_atom_std);
-}
-
-static PyObject *py_find_primitive(PyObject *self, PyObject *args) {
-    double symprec, angle_tolerance;
-    PyArrayObject *py_lattice;
-    PyArrayObject *py_positions;
-    PyArrayObject *py_atom_types;
-
-    double(*lat)[3];
-    double(*pos)[3];
-    int num_atom;
-    int *types;
-    int num_atom_prim;
-
-    if (!PyArg_ParseTuple(args, "OOOdd", &py_lattice, &py_positions,
-                          &py_atom_types, &symprec, &angle_tolerance)) {
-        return NULL;
-    }
-
-    lat = (double(*)[3])PyArray_DATA(py_lattice);
-    pos = (double(*)[3])PyArray_DATA(py_positions);
-    num_atom = PyArray_DIMS(py_positions)[0];
-    types = (int *)PyArray_DATA(py_atom_types);
-
-    num_atom_prim = spgat_find_primitive(lat, pos, types, num_atom, symprec,
-                                         angle_tolerance);
-
-    return PyLong_FromLong((long)num_atom_prim);
-}
-
-static PyObject *py_get_symmetry(PyObject *self, PyObject *args) {
-    double symprec, angle_tolerance;
-    PyArrayObject *py_lattice;
-    PyArrayObject *py_positions;
-    PyArrayObject *py_rotations;
-    PyArrayObject *py_translations;
-    PyArrayObject *py_atom_types;
-
-    double(*lat)[3];
-    double(*pos)[3];
-    int *types;
-    int num_atom;
-    int(*rot)[3][3];
-    double(*trans)[3];
-    int num_sym_from_array_size;
-    int num_sym;
-
-    if (!PyArg_ParseTuple(args, "OOOOOdd", &py_rotations, &py_translations,
-                          &py_lattice, &py_positions, &py_atom_types, &symprec,
-                          &angle_tolerance)) {
-        return NULL;
-    }
-
-    lat = (double(*)[3])PyArray_DATA(py_lattice);
-    pos = (double(*)[3])PyArray_DATA(py_positions);
-    types = (int *)PyArray_DATA(py_atom_types);
-    num_atom = PyArray_DIMS(py_positions)[0];
-    rot = (int(*)[3][3])PyArray_DATA(py_rotations);
-    trans = (double(*)[3])PyArray_DATA(py_translations);
-    num_sym_from_array_size = PyArray_DIMS(py_rotations)[0];
-
-    /* num_sym has to be larger than num_sym_from_array_size. */
-    num_sym = spgat_get_symmetry(rot, trans, num_sym_from_array_size, lat, pos,
-                                 types, num_atom, symprec, angle_tolerance);
-    return PyLong_FromLong((long)num_sym);
-}
-
-static PyObject *py_get_symmetry_with_collinear_spin(PyObject *self,
-                                                     PyObject *args) {
-    double symprec, angle_tolerance;
-    PyArrayObject *py_lattice;
-    PyArrayObject *py_positions;
-    PyArrayObject *py_rotations;
-    PyArrayObject *py_translations;
-    PyArrayObject *py_atom_types;
-    PyArrayObject *py_magmoms;
-    PyArrayObject *py_equiv_atoms;
-
-    double(*lat)[3];
-    double(*pos)[3];
-    double *spins;
-    int *types;
-    int num_atom;
-    int(*rot)[3][3];
-    double(*trans)[3];
-    int *equiv_atoms;
-    int num_sym_from_array_size;
-    int num_sym;
-
-    if (!PyArg_ParseTuple(args, "OOOOOOOdd", &py_rotations, &py_translations,
-                          &py_equiv_atoms, &py_lattice, &py_positions,
-                          &py_atom_types, &py_magmoms, &symprec,
-                          &angle_tolerance)) {
-        return NULL;
-    }
-
-    lat = (double(*)[3])PyArray_DATA(py_lattice);
-    pos = (double(*)[3])PyArray_DATA(py_positions);
-    spins = (double *)PyArray_DATA(py_magmoms);
-    types = (int *)PyArray_DATA(py_atom_types);
-    num_atom = PyArray_DIMS(py_positions)[0];
-    rot = (int(*)[3][3])PyArray_DATA(py_rotations);
-    trans = (double(*)[3])PyArray_DATA(py_translations);
-    equiv_atoms = (int *)PyArray_DATA(py_equiv_atoms);
-    num_sym_from_array_size = PyArray_DIMS(py_rotations)[0];
-
-    /* num_sym has to be larger than num_sym_from_array_size. */
-    num_sym = spgat_get_symmetry_with_collinear_spin(
-        rot, trans, equiv_atoms, num_sym_from_array_size, lat, pos, types,
-        spins, num_atom, symprec, angle_tolerance);
-    return PyLong_FromLong((long)num_sym);
-}
-
-static PyObject *py_get_symmetry_with_site_tensors(PyObject *self,
-                                                   PyObject *args) {
-    double symprec, angle_tolerance, mag_symprec;
-    PyArrayObject *py_lattice;
-    PyArrayObject *py_positions;
-    PyArrayObject *py_rotations;
-    PyArrayObject *py_translations;
-    PyArrayObject *py_atom_types;
-    PyArrayObject *py_tensors;
-    PyArrayObject *py_equiv_atoms;
-    PyArrayObject *py_primitive_lattice;
-    PyArrayObject *py_spin_flips;
-
-    int with_time_reversal, is_axial;
-
-    double(*lat)[3];
-    double(*pos)[3];
-    double *tensors;
-    int *types;
-    int num_atom;
-    int(*rot)[3][3];
-    double(*trans)[3];
-    int *equiv_atoms;
-    double(*primitive_lattice)[3];
-    int *spin_flips;
-    int num_sym_from_array_size;
-    int num_sym;
-    int tensor_rank;
-
-    if (!PyArg_ParseTuple(
-            args, "OOOOOOOOOiiddd", &py_rotations, &py_translations,
-            &py_equiv_atoms, &py_primitive_lattice, &py_spin_flips, &py_lattice,
-            &py_positions, &py_atom_types, &py_tensors, &with_time_reversal,
-            &is_axial, &symprec, &angle_tolerance, &mag_symprec)) {
-        return NULL;
-    }
-
-    lat = (double(*)[3])PyArray_DATA(py_lattice);
-    pos = (double(*)[3])PyArray_DATA(py_positions);
-    tensors = (double *)PyArray_DATA(py_tensors);
-    types = (int *)PyArray_DATA(py_atom_types);
-    num_atom = PyArray_DIMS(py_positions)[0];
-    rot = (int(*)[3][3])PyArray_DATA(py_rotations);
-    trans = (double(*)[3])PyArray_DATA(py_translations);
-    equiv_atoms = (int *)PyArray_DATA(py_equiv_atoms);
-    primitive_lattice = (double(*)[3])PyArray_DATA(py_primitive_lattice);
-    num_sym_from_array_size = PyArray_DIMS(py_rotations)[0];
-    tensor_rank = PyArray_NDIM(py_tensors) - 1;
-    if (tensor_rank == 0 || tensor_rank == 1) {
-        spin_flips = (int *)PyArray_DATA(py_spin_flips);
-    } else {
-        spin_flips = NULL;
-    }
-
-    /* num_sym has to be larger than num_sym_from_array_size. */
-    num_sym = spgms_get_symmetry_with_site_tensors(
-        rot, trans, equiv_atoms, primitive_lattice, spin_flips,
-        num_sym_from_array_size, lat, pos, types, tensors, tensor_rank,
-        num_atom, with_time_reversal, is_axial, symprec, angle_tolerance,
-        mag_symprec);
-    return PyLong_FromLong((long)num_sym);
-}
-
-static PyObject *py_get_grid_point_from_address(PyObject *self,
-                                                PyObject *args) {
-    PyArrayObject *py_grid_address;
-    PyArrayObject *py_mesh;
-
-    int *grid_address;
-    int *mesh;
-    size_t gp;
-
-    if (!PyArg_ParseTuple(args, "OO", &py_grid_address, &py_mesh)) {
-        return NULL;
-    }
-
-    grid_address = (int *)PyArray_DATA(py_grid_address);
-    mesh = (int *)PyArray_DATA(py_mesh);
-
-    gp = spg_get_dense_grid_point_from_address(grid_address, mesh);
-
-    return PyLong_FromSize_t(gp);
-}
-
-static PyObject *py_get_ir_reciprocal_mesh(PyObject *self, PyObject *args) {
-    double symprec;
-    PyArrayObject *py_grid_address;
-    PyArrayObject *py_grid_mapping_table;
-    PyArrayObject *py_mesh;
-    PyArrayObject *py_is_shift;
-    int is_time_reversal;
-    PyArrayObject *py_lattice;
-    PyArrayObject *py_positions;
-    PyArrayObject *py_atom_types;
-
-    double(*lat)[3];
-    double(*pos)[3];
-    int *types;
-    int *mesh;
-    int *is_shift;
-    int num_atom;
-    int(*grid_address)[3];
-    int *grid_mapping_table_int;
-    size_t *grid_mapping_table_size_t;
-    int num_ir_int;
-    size_t num_ir_size_t;
-
-    if (!PyArg_ParseTuple(args, "OOOOiOOOd", &py_grid_address,
-                          &py_grid_mapping_table, &py_mesh, &py_is_shift,
-                          &is_time_reversal, &py_lattice, &py_positions,
-                          &py_atom_types, &symprec)) {
-        return NULL;
-    }
-
-    lat = (double(*)[3])PyArray_DATA(py_lattice);
-    pos = (double(*)[3])PyArray_DATA(py_positions);
-    types = (int *)PyArray_DATA(py_atom_types);
-    mesh = (int *)PyArray_DATA(py_mesh);
-    is_shift = (int *)PyArray_DATA(py_is_shift);
-    num_atom = PyArray_DIMS(py_positions)[0];
-    grid_address = (int(*)[3])PyArray_DATA(py_grid_address);
-    if (PyArray_TYPE(py_grid_mapping_table) == NPY_UINTP) {
-        grid_mapping_table_size_t =
-            (size_t *)PyArray_DATA(py_grid_mapping_table);
-        num_ir_size_t = spg_get_dense_ir_reciprocal_mesh(
-            grid_address, grid_mapping_table_size_t, mesh, is_shift,
-            is_time_reversal, lat, pos, types, num_atom, symprec);
-        return PyLong_FromSize_t(num_ir_size_t);
-    }
-    if (PyArray_TYPE(py_grid_mapping_table) == NPY_INT) {
-        grid_mapping_table_int = (int *)PyArray_DATA(py_grid_mapping_table);
-        /* num_sym has to be larger than num_sym_from_array_size. */
-        num_ir_int = spg_get_ir_reciprocal_mesh(
-            grid_address, grid_mapping_table_int, mesh, is_shift,
-            is_time_reversal, lat, pos, types, num_atom, symprec);
-        return PyLong_FromLong((long)num_ir_int);
-    }
-
-    Py_RETURN_NONE;
-}
-
-static PyObject *py_get_stabilized_reciprocal_mesh(PyObject *self,
-                                                   PyObject *args) {
-    PyArrayObject *py_grid_address;
-    PyArrayObject *py_grid_mapping_table;
-    PyArrayObject *py_mesh;
-    PyArrayObject *py_is_shift;
-    int is_time_reversal;
-    PyArrayObject *py_rotations;
-    PyArrayObject *py_qpoints;
-
-    int(*grid_address)[3];
-    int *mesh;
-    int *is_shift;
-    int(*rot)[3][3];
-    int num_rot;
-    double(*q)[3];
-    int num_q;
-
-    int *grid_mapping_table_int;
-    size_t *grid_mapping_table_size_t;
-    int num_ir_int;
-    size_t num_ir_size_t;
-
-    if (!PyArg_ParseTuple(args, "OOOOiOO", &py_grid_address,
-                          &py_grid_mapping_table, &py_mesh, &py_is_shift,
-                          &is_time_reversal, &py_rotations, &py_qpoints)) {
-        return NULL;
-    }
-
-    grid_address = (int(*)[3])PyArray_DATA(py_grid_address);
-    mesh = (int *)PyArray_DATA(py_mesh);
-    is_shift = (int *)PyArray_DATA(py_is_shift);
-    rot = (int(*)[3][3])PyArray_DATA(py_rotations);
-    num_rot = PyArray_DIMS(py_rotations)[0];
-    q = (double(*)[3])PyArray_DATA(py_qpoints);
-    num_q = PyArray_DIMS(py_qpoints)[0];
-
-    if (PyArray_TYPE(py_grid_mapping_table) == NPY_UINTP) {
-        grid_mapping_table_size_t =
-            (size_t *)PyArray_DATA(py_grid_mapping_table);
-        num_ir_size_t = spg_get_dense_stabilized_reciprocal_mesh(
-            grid_address, grid_mapping_table_size_t, mesh, is_shift,
-            is_time_reversal, num_rot, rot, num_q, q);
-        return PyLong_FromSize_t(num_ir_size_t);
-    }
-    if (PyArray_TYPE(py_grid_mapping_table) == NPY_INT) {
-        grid_mapping_table_int = (int *)PyArray_DATA(py_grid_mapping_table);
-        num_ir_int = spg_get_stabilized_reciprocal_mesh(
-            grid_address, grid_mapping_table_int, mesh, is_shift,
-            is_time_reversal, num_rot, rot, num_q, q);
-        return PyLong_FromLong((long)num_ir_int);
-    }
-
-    Py_RETURN_NONE;
-}
-
-static PyObject *py_get_grid_points_by_rotations(PyObject *self,
-                                                 PyObject *args) {
-    PyArrayObject *py_rot_grid_points;
-    PyArrayObject *py_address_orig;
-    PyArrayObject *py_rot_reciprocal;
-    PyArrayObject *py_mesh;
-    PyArrayObject *py_is_shift;
-
-    size_t *rot_grid_points;
-    int *address_orig;
-    int(*rot_reciprocal)[3][3];
-    int num_rot;
-    int *mesh;
-    int *is_shift;
-
-    if (!PyArg_ParseTuple(args, "OOOOO", &py_rot_grid_points, &py_address_orig,
-                          &py_rot_reciprocal, &py_mesh, &py_is_shift)) {
-        return NULL;
-    }
-
-    rot_grid_points = (size_t *)PyArray_DATA(py_rot_grid_points);
-    address_orig = (int *)PyArray_DATA(py_address_orig);
-    rot_reciprocal = (int(*)[3][3])PyArray_DATA(py_rot_reciprocal);
-    num_rot = PyArray_DIMS(py_rot_reciprocal)[0];
-    mesh = (int *)PyArray_DATA(py_mesh);
-    is_shift = (int *)PyArray_DATA(py_is_shift);
-
-    spg_get_dense_grid_points_by_rotations(
-        rot_grid_points, address_orig, num_rot, rot_reciprocal, mesh, is_shift);
-    Py_RETURN_NONE;
-}
-
-static PyObject *py_get_BZ_grid_points_by_rotations(PyObject *self,
-                                                    PyObject *args) {
-    PyArrayObject *py_rot_grid_points;
-    PyArrayObject *py_address_orig;
-    PyArrayObject *py_rot_reciprocal;
-    PyArrayObject *py_mesh;
-    PyArrayObject *py_is_shift;
-    PyArrayObject *py_bz_map;
-
-    size_t *rot_grid_points;
-    int *address_orig;
-    int(*rot_reciprocal)[3][3];
-    int num_rot;
-    int *mesh;
-    int *is_shift;
-    size_t *bz_map;
-
-    if (!PyArg_ParseTuple(args, "OOOOOO", &py_rot_grid_points, &py_address_orig,
-                          &py_rot_reciprocal, &py_mesh, &py_is_shift,
-                          &py_bz_map)) {
-        return NULL;
-    }
-
-    rot_grid_points = (size_t *)PyArray_DATA(py_rot_grid_points);
-    address_orig = (int *)PyArray_DATA(py_address_orig);
-    rot_reciprocal = (int(*)[3][3])PyArray_DATA(py_rot_reciprocal);
-    num_rot = PyArray_DIMS(py_rot_reciprocal)[0];
-    mesh = (int *)PyArray_DATA(py_mesh);
-    is_shift = (int *)PyArray_DATA(py_is_shift);
-    bz_map = (size_t *)PyArray_DATA(py_bz_map);
-
-    spg_get_dense_BZ_grid_points_by_rotations(rot_grid_points, address_orig,
-                                              num_rot, rot_reciprocal, mesh,
-                                              is_shift, bz_map);
-    Py_RETURN_NONE;
-}
-
-static PyObject *py_relocate_BZ_grid_address(PyObject *self, PyObject *args) {
-    PyArrayObject *py_bz_grid_address;
-    PyArrayObject *py_bz_map;
-    PyArrayObject *py_grid_address;
-    PyArrayObject *py_mesh;
-    PyArrayObject *py_is_shift;
-    PyArrayObject *py_reciprocal_lattice;
-
-    int(*bz_grid_address)[3];
-    size_t *bz_map;
-    int(*grid_address)[3];
-    int *mesh;
-    int *is_shift;
-    double(*reciprocal_lattice)[3];
-    size_t num_ir_gp;
-
-    if (!PyArg_ParseTuple(args, "OOOOOO", &py_bz_grid_address, &py_bz_map,
-                          &py_grid_address, &py_mesh, &py_reciprocal_lattice,
-                          &py_is_shift)) {
-        return NULL;
-    }
-
-    bz_grid_address = (int(*)[3])PyArray_DATA(py_bz_grid_address);
-    bz_map = (size_t *)PyArray_DATA(py_bz_map);
-    grid_address = (int(*)[3])PyArray_DATA(py_grid_address);
-    mesh = (int *)PyArray_DATA(py_mesh);
-    is_shift = (int *)PyArray_DATA(py_is_shift);
-    reciprocal_lattice = (double(*)[3])PyArray_DATA(py_reciprocal_lattice);
-
-    num_ir_gp = spg_relocate_dense_BZ_grid_address(
-        bz_grid_address, bz_map, grid_address, mesh, reciprocal_lattice,
-        is_shift);
-
-    return PyLong_FromSize_t(num_ir_gp);
-}
-
-static PyObject *py_delaunay_reduce(PyObject *self, PyObject *args) {
-    PyArrayObject *py_lattice;
-    double symprec;
-
-    double(*lattice)[3];
-    int result;
-
-    if (!PyArg_ParseTuple(args, "Od", &py_lattice, &symprec)) {
-        return NULL;
-    }
-
-    lattice = (double(*)[3])PyArray_DATA(py_lattice);
-
-    result = spg_delaunay_reduce(lattice, symprec);
-
-    return PyLong_FromLong((long)result);
-}
-
-static PyObject *py_niggli_reduce(PyObject *self, PyObject *args) {
-    PyArrayObject *py_lattice;
-    double eps;
-
-    double(*lattice)[3];
-    int result;
-
-    if (!PyArg_ParseTuple(args, "Od", &py_lattice, &eps)) {
-        return NULL;
-    }
-
-    lattice = (double(*)[3])PyArray_DATA(py_lattice);
-
-    result = spg_niggli_reduce(lattice, eps);
-
-    return PyLong_FromLong((long)result);
-}
-
-/* Deprecated at v2.0 */
-static PyObject *py_get_hall_number_from_symmetry(PyObject *self,
-                                                  PyObject *args) {
-    double symprec;
-    PyArrayObject *py_rotations;
-    PyArrayObject *py_translations;
-
-    int(*rot)[3][3];
-    double(*trans)[3];
-    int num_sym;
-    int hall_number;
-
-    if (!PyArg_ParseTuple(args, "OOd", &py_rotations, &py_translations,
-                          &symprec)) {
-        return NULL;
-    }
-
-    rot = (int(*)[3][3])PyArray_DATA(py_rotations);
-    trans = (double(*)[3])PyArray_DATA(py_translations);
-    num_sym = PyArray_DIMS(py_rotations)[0];
-
-    hall_number =
-        spg_get_hall_number_from_symmetry(rot, trans, num_sym, symprec);
-
-    return PyLong_FromLong((long)hall_number);
-}
-
-static PyObject *py_get_error_message(PyObject *self, PyObject *args) {
-    SpglibError error;
-
-    if (!PyArg_ParseTuple(args, "")) {
-        return NULL;
-    }
-
-    error = spg_get_error_code();
-
-    return PyUnicode_FromString(spg_get_error_message(error));
-}
diff --git a/python/_spglib.cpp b/python/_spglib.cpp
new file mode 100644
index 000000000..2640714fc
--- /dev/null
+++ b/python/_spglib.cpp
@@ -0,0 +1,71 @@
+// Copyright (C) 2025 Spglib team
+// SPDX-License-Identifier: BSD-3-Clause
+
+#include <pybind11/pybind11.h>
+
+#include "py_bindings.h"
+
+PYBIND11_MODULE(_spglib, module) {
+    using namespace py::literals;
+    using namespace spglib;
+    module.doc() = "Spglib compiled bindings.";
+    module.def("version_tuple", spglib::version_tuple, "");
+    module.def("version_string", spglib::version_string, "");
+    module.def("version_full", spglib::version_full, "");
+    module.def("commit", spglib::commit, "");
+    module.def("dataset", spglib::dataset, "");
+    module.def("layer_dataset", spglib::layer_dataset, "");
+    module.def("magnetic_dataset", spglib::magnetic_dataset, "");
+    module.def("spacegroup_type", spglib::spacegroup_type, "");
+    module.def("spacegroup_type_from_symmetry",
+               spglib::spacegroup_type_from_symmetry, "");
+    module.def("magnetic_spacegroup_type", spglib::magnetic_spacegroup_type,
+               "");
+    module.def("magnetic_spacegroup_type_from_symmetry",
+               spglib::magnetic_spacegroup_type_from_symmetry, "");
+    module.def("symmetry_from_database", spglib::symmetry_from_database, "");
+    module.def("magnetic_symmetry_from_database",
+               spglib::magnetic_symmetry_from_database, "");
+    module.def("pointgroup", spglib::pointgroup, "");
+    module.def("standardize_cell", spglib::standardize_cell, "");
+    module.def("refine_cell", spglib::refine_cell, "");
+    module.def("symmetry", spglib::symmetry, "");
+    module.def("symmetry_with_collinear_spin",
+               spglib::symmetry_with_collinear_spin, "");
+    module.def("symmetry_with_site_tensors", spglib::symmetry_with_site_tensors,
+               "");
+    module.def("primitive", spglib::primitive, "");
+    module.def("grid_point_from_address", spglib::grid_point_from_address, "");
+    module.def(
+        "ir_reciprocal_mesh",
+        py::overload_cast<array_int, array_int, array_int, array_int, py::int_,
+                          array_double, array_double, array_int, py::float_>(
+            spglib::ir_reciprocal_mesh),
+        "");
+    module.def(
+        "ir_reciprocal_mesh",
+        py::overload_cast<array_int, array_size_t, array_int, array_int,
+                          py::int_, array_double, array_double, array_int,
+                          py::float_>(spglib::ir_reciprocal_mesh),
+        "");
+    module.def("stabilized_reciprocal_mesh",
+               py::overload_cast<array_int, array_int, array_int, array_int,
+                                 py::int_, array_int, array_double>(
+                   spglib::stabilized_reciprocal_mesh),
+               "");
+    module.def("stabilized_reciprocal_mesh",
+               py::overload_cast<array_int, array_size_t, array_int, array_int,
+                                 py::int_, array_int, array_double>(
+                   spglib::stabilized_reciprocal_mesh),
+               "");
+    module.def("grid_points_by_rotations", spglib::grid_points_by_rotations,
+               "");
+    module.def("BZ_grid_points_by_rotations",
+               spglib::BZ_grid_points_by_rotations, "");
+    module.def("BZ_grid_address", spglib::BZ_grid_address, "");
+    module.def("delaunay_reduce", spglib::delaunay_reduce, "");
+    module.def("niggli_reduce", spglib::niggli_reduce, "");
+    module.def("hall_number_from_symmetry", spglib::hall_number_from_symmetry,
+               "");
+    module.def("error_message", spglib::error_message, "");
+}
diff --git a/python/_version.py.in b/python/_version.py.in
new file mode 100644
index 000000000..4ea160fa1
--- /dev/null
+++ b/python/_version.py.in
@@ -0,0 +1,13 @@
+# File generated by CMake Spglib_Python project
+# This file is for debugging build purposes only
+# Do NOT use this file for production builds. Use the file generated from scikit-build-core instead
+
+from __future__ import annotations
+
+version: str
+__version__: str
+__version_tuple__: tuple[int | str, ...]
+version_tuple: tuple[int | str, ...]
+
+__version__ = version = "0.0.0"
+__version_tuple__ = version_tuple = (0, 0, 0)
diff --git a/python/py_bindings.cpp b/python/py_bindings.cpp
new file mode 100644
index 000000000..4d930b99a
--- /dev/null
+++ b/python/py_bindings.cpp
@@ -0,0 +1,507 @@
+// Copyright (C) 2025 Spglib team
+// SPDX-License-Identifier: BSD-3-Clause
+
+#include <spglib.h>
+
+#include "py_bindings.h"
+
+using namespace spglib;
+
+py::tuple spglib::version_tuple() {
+    py::tuple version(3);
+    version[0] = spg_get_major_version();
+    version[1] = spg_get_minor_version();
+    version[2] = spg_get_micro_version();
+    return version;
+}
+py::str spglib::version_string() { return spg_get_version(); }
+py::str spglib::version_full() { return spg_get_version_full(); }
+py::str spglib::commit() { return spg_get_commit(); }
+
+py::list build_python_list_from_dataset(SpglibDataset* dataset) {
+    py::list array{21};
+    array[0] = dataset->spacegroup_number;
+    array[1] = dataset->hall_number;
+    array[2] = dataset->international_symbol;
+    array[3] = dataset->hall_symbol;
+    array[4] = dataset->choice;
+    {
+        array_double transformation_matrix({3, 3});
+        array_double origin_shift(3);
+        for (auto i = 0; i < 3; i++) {
+            for (auto j = 0; j < 3; j++)
+                transformation_matrix.mutable_at(i, j) =
+                    dataset->transformation_matrix[i][j];
+            origin_shift.mutable_at(i) = dataset->origin_shift[i];
+        }
+        array[5] = transformation_matrix;
+        array[6] = origin_shift;
+    }
+    {
+        array_int rotations({dataset->n_operations, 3, 3});
+        array_double translations({dataset->n_operations, 3});
+        for (auto ind_oper = 0; ind_oper < dataset->n_operations; ind_oper++)
+            for (auto i = 0; i < 3; i++) {
+                for (auto j = 0; j < 3; j++)
+                    rotations.mutable_at(ind_oper, i, j) =
+                        dataset->rotations[ind_oper][i][j];
+                translations.mutable_at(ind_oper, i) =
+                    dataset->translations[ind_oper][i];
+            }
+        array[7] = rotations;
+        array[8] = translations;
+    }
+    {
+        array_int wyckoffs(dataset->n_atoms);
+        py::list site_symmetry_symbols(dataset->n_atoms);
+        array_int crystallographic_orbits(dataset->n_atoms);
+        array_int equiv_atoms(dataset->n_atoms);
+        array_double primitive_lattice({3, 3});
+        array_int mapping_to_primitive(dataset->n_atoms);
+        array_double std_lattice({3, 3});
+        for (auto ind_atom = 0; ind_atom < dataset->n_atoms; ind_atom++) {
+            wyckoffs.mutable_at(ind_atom) = dataset->wyckoffs[ind_atom];
+            site_symmetry_symbols[ind_atom] =
+                dataset->site_symmetry_symbols[ind_atom];
+            crystallographic_orbits.mutable_at(ind_atom) =
+                dataset->crystallographic_orbits[ind_atom];
+            equiv_atoms.mutable_at(ind_atom) =
+                dataset->equivalent_atoms[ind_atom];
+            mapping_to_primitive.mutable_at(ind_atom) =
+                dataset->mapping_to_primitive[ind_atom];
+        }
+        for (auto i = 0; i < 3; i++)
+            for (auto j = 0; j < 3; j++) {
+                primitive_lattice.mutable_at(i, j) =
+                    dataset->primitive_lattice[i][j];
+                std_lattice.mutable_at(i, j) = dataset->std_lattice[i][j];
+            }
+        array[9] = wyckoffs;
+        array[10] = site_symmetry_symbols;
+        array[11] = crystallographic_orbits;
+        array[12] = equiv_atoms;
+        array[13] = primitive_lattice;
+        array[14] = mapping_to_primitive;
+        array[15] = std_lattice;
+    }
+    {
+        array_int std_types(dataset->n_std_atoms);
+        array_double std_positions({dataset->n_std_atoms, 3});
+        array_double std_rotations({3, 3});
+        array_int std_mapping_to_primitive(dataset->n_std_atoms);
+        for (auto ind_atom = 0; ind_atom < dataset->n_std_atoms; ind_atom++) {
+            std_types.mutable_at(ind_atom) = dataset->std_types[ind_atom];
+            for (auto i = 0; i < 3; i++)
+                std_positions.mutable_at(ind_atom, i) =
+                    dataset->std_positions[ind_atom][i];
+            std_mapping_to_primitive.mutable_at(ind_atom) =
+                dataset->std_mapping_to_primitive[ind_atom];
+        }
+        for (auto i = 0; i < 3; i++)
+            for (auto j = 0; j < 3; j++)
+                std_rotations.mutable_at(i, j) =
+                    dataset->std_rotation_matrix[i][j];
+        array[16] = std_types;
+        array[17] = std_positions;
+        array[18] = std_rotations;
+        array[19] = std_mapping_to_primitive;
+    }
+    array[20] = dataset->pointgroup_symbol;
+    return array;
+}
+
+py::list build_python_list_from_magnetic_dataset(SpglibMagneticDataset* dataset,
+                                                 int tensor_rank) {
+    py::list array{19};
+    array[0] = dataset->uni_number;
+    array[1] = dataset->msg_type;
+    array[2] = dataset->hall_number;
+    array[3] = dataset->tensor_rank;
+    array[4] = dataset->n_operations;
+    {
+        array_int rotations({dataset->n_operations, 3, 3});
+        array_double translations({dataset->n_operations, 3});
+        array_int time_reversal({dataset->n_operations});
+        for (auto ind_oper = 0; ind_oper < dataset->n_operations; ind_oper++) {
+            for (auto i = 0; i < 3; i++) {
+                for (auto j = 0; j < 3; j++)
+                    rotations.mutable_at(ind_oper, i, j) =
+                        dataset->rotations[ind_oper][i][j];
+                translations.mutable_at(ind_oper, i) =
+                    dataset->translations[ind_oper][i];
+            }
+            time_reversal.mutable_at(ind_oper) =
+                dataset->time_reversals[ind_oper];
+        }
+        array[5] = rotations;
+        array[6] = translations;
+        array[7] = time_reversal;
+    }
+    array[8] = dataset->n_atoms;
+    {
+        array_int equiv_atoms(dataset->n_atoms);
+        for (auto ind_atom = 0; ind_atom < dataset->n_atoms; ind_atom++)
+            equiv_atoms.mutable_at(ind_atom) =
+                dataset->equivalent_atoms[ind_atom];
+        array[9] = equiv_atoms;
+    }
+    {
+        array_double transformation_matrix({3, 3});
+        array_double origin_shift(3);
+        for (auto i = 0; i < 3; i++) {
+            for (auto j = 0; j < 3; j++)
+                transformation_matrix.mutable_at(i, j) =
+                    dataset->transformation_matrix[i][j];
+            origin_shift.mutable_at(i) = dataset->origin_shift[i];
+        }
+        array[10] = transformation_matrix;
+        array[11] = origin_shift;
+    }
+    array[12] = dataset->n_std_atoms;
+    {
+        array_double std_lattice({3, 3});
+        for (auto i = 0; i < 3; i++)
+            for (auto j = 0; j < 3; j++)
+                std_lattice.mutable_at(i, j) = dataset->std_lattice[i][j];
+        array[13] = std_lattice;
+    }
+    {
+        array_int std_types(dataset->n_std_atoms);
+        array_double std_positions({dataset->n_std_atoms, 3});
+        for (auto ind_atom = 0; ind_atom < dataset->n_std_atoms; ind_atom++) {
+            std_types.mutable_at(ind_atom) = dataset->std_types[ind_atom];
+            for (auto i = 0; i < 3; i++)
+                std_positions.mutable_at(ind_atom, i) =
+                    dataset->std_positions[ind_atom][i];
+        }
+        array[14] = std_types;
+        array[15] = std_positions;
+    }
+    {
+        int n_tensors = dataset->n_std_atoms;
+        if (tensor_rank == 1) n_tensors *= 3;
+        array_double std_tensors{n_tensors};
+        for (auto ind_tensor = 0; ind_tensor < n_tensors; ind_tensor++)
+            std_tensors.mutable_at(ind_tensor) =
+                dataset->std_tensors[ind_tensor];
+        array[16] = std_tensors;
+    }
+    {
+        array_double std_rotations({3, 3});
+        array_double primitive_lattice({3, 3});
+        for (auto i = 0; i < 3; i++)
+            for (auto j = 0; j < 3; j++) {
+                std_rotations.mutable_at(i, j) =
+                    dataset->std_rotation_matrix[i][j];
+                primitive_lattice.mutable_at(i, j) =
+                    dataset->primitive_lattice[i][j];
+            }
+        array[17] = std_rotations;
+        array[18] = primitive_lattice;
+    }
+    return array;
+}
+
+py::list build_python_list_from_spacegroup_type(
+    SpglibSpacegroupType& spg_type) {
+    py::list array{12};
+    array[0] = spg_type.number;
+    array[1] = spg_type.international_short;
+    array[2] = spg_type.international_full;
+    array[3] = spg_type.international;
+    array[4] = spg_type.schoenflies;
+    array[5] = spg_type.hall_number;
+    array[6] = spg_type.hall_symbol;
+    array[7] = spg_type.choice;
+    array[8] = spg_type.pointgroup_international;
+    array[9] = spg_type.pointgroup_schoenflies;
+    array[10] = spg_type.arithmetic_crystal_class_number;
+    array[11] = spg_type.arithmetic_crystal_class_symbol;
+    return array;
+}
+
+py::list build_python_list_from_magnetic_spacegroup_type(
+    SpglibMagneticSpacegroupType& spg_type) {
+    py::list array{6};
+    array[0] = spg_type.uni_number;
+    array[1] = spg_type.litvin_number;
+    array[2] = spg_type.bns_number;
+    array[3] = spg_type.og_number;
+    array[4] = spg_type.number;
+    array[5] = spg_type.type;
+    return array;
+}
+
+std::optional<py::list> spglib::dataset(
+    array_double lattice, array_double positions, array_int atom_types,
+    py::int_ hall_number, py::float_ symprec, py::float_ angle_tolerance) {
+    SpglibDataset* dataset;
+    if ((dataset = spgat_get_dataset_with_hall_number(
+             (double (*)[3])lattice.data(), (double (*)[3])positions.data(),
+             atom_types.data(), atom_types.size(), hall_number, symprec,
+             angle_tolerance)) == nullptr)
+        return {};
+    auto array = build_python_list_from_dataset(dataset);
+    spg_free_dataset(dataset);
+    return array;
+}
+std::optional<py::list> spglib::layer_dataset(array_double lattice,
+                                              array_double positions,
+                                              array_int atom_types,
+                                              py::int_ aperiodic_dir,
+                                              py::float_ symprec) {
+    SpglibDataset* dataset;
+    if ((dataset = spg_get_layer_dataset(
+             (double (*)[3])lattice.data(), (double (*)[3])positions.data(),
+             atom_types.data(), atom_types.size(), aperiodic_dir, symprec)) ==
+        nullptr)
+        return {};
+    auto array = build_python_list_from_dataset(dataset);
+    spg_free_dataset(dataset);
+    return array;
+}
+std::optional<py::list> spglib::magnetic_dataset(
+    array_double lattice, array_double positions, array_int atom_types,
+    array_double magmoms, py::int_ tensor_rank, py::bool_ is_axial,
+    py::float_ symprec, py::float_ angle_tolerance, py::float_ mag_symprec) {
+    SpglibMagneticDataset* dataset;
+    if ((dataset = spgms_get_magnetic_dataset(
+             (double (*)[3])lattice.data(), (double (*)[3])positions.data(),
+             atom_types.data(), magmoms.data(), tensor_rank, positions.shape(0),
+             is_axial * 1, symprec, angle_tolerance, mag_symprec)) == nullptr)
+        return {};
+    switch (int(tensor_rank)) {
+        case 0:
+        case 1:
+            break;
+        default:
+            // Invalid, return None
+            return {};
+    }
+    auto array = build_python_list_from_magnetic_dataset(dataset, tensor_rank);
+    spg_free_magnetic_dataset(dataset);
+    return array;
+}
+std::optional<py::list> spglib::spacegroup_type(py::int_ hall_number) {
+    auto spg_type = spg_get_spacegroup_type(hall_number);
+    if (spg_type.number == 0) return {};
+    return build_python_list_from_spacegroup_type(spg_type);
+}
+std::optional<py::list> spglib::spacegroup_type_from_symmetry(
+    array_int rotations, array_double translations, array_double lattice,
+    py::float_ symprec) {
+    auto spg_type = spg_get_spacegroup_type_from_symmetry(
+        (int (*)[3][3])rotations.data(), (double (*)[3])translations.data(),
+        rotations.shape(0), (double (*)[3])lattice.data(), symprec);
+    if (spg_type.number == 0) return {};
+    return build_python_list_from_spacegroup_type(spg_type);
+}
+std::optional<py::list> spglib::magnetic_spacegroup_type(py::int_ uni_number) {
+    auto msg_type = spg_get_magnetic_spacegroup_type(uni_number);
+    if (msg_type.number == 0) return {};
+    return build_python_list_from_magnetic_spacegroup_type(msg_type);
+}
+std::optional<py::list> spglib::magnetic_spacegroup_type_from_symmetry(
+    array_int rotations, array_double translations, array_int time_reversals,
+    array_double lattice, py::float_ symprec) {
+    auto msg_type = spg_get_magnetic_spacegroup_type_from_symmetry(
+        (int (*)[3][3])rotations.data(), (double (*)[3])translations.data(),
+        (int*)time_reversals.data(), time_reversals.size(),
+        (double (*)[3])lattice.data(), symprec);
+    if (msg_type.number == 0) return {};
+    return build_python_list_from_magnetic_spacegroup_type(msg_type);
+}
+std::optional<py::int_> spglib::symmetry_from_database(
+    array_int rotations, array_double translations, py::int_ hall_number) {
+    if (rotations.shape(0) < 192 || translations.shape(0) < 192) return {};
+    return spg_get_symmetry_from_database((int (*)[3][3])rotations.data(),
+                                          (double (*)[3])translations.data(),
+                                          hall_number);
+}
+std::optional<py::int_> spglib::magnetic_symmetry_from_database(
+    array_int rotations, array_double translations, array_int time_reversals,
+    py::int_ uni_number, py::int_ hall_number) {
+    if (rotations.shape(0) < 384 || translations.shape(0) < 384 ||
+        time_reversals.shape(0) < 384)
+        return {};
+    return spg_get_magnetic_symmetry_from_database(
+        (int (*)[3][3])rotations.data(), (double (*)[3])translations.data(),
+        (int*)time_reversals.data(), uni_number, hall_number);
+}
+std::optional<py::tuple> spglib::pointgroup(array_int rotations) {
+    char symbol[6];
+    array_int transf_matrix({3, 3});
+    auto ptg_num =
+        spg_get_pointgroup(symbol, (int (*)[3])transf_matrix.mutable_data(),
+                           (int (*)[3][3])rotations.data(), rotations.shape(0));
+
+    py::list array(3);
+    array[0] = symbol;
+    array[1] = ptg_num;
+    array[2] = transf_matrix;
+    return array;
+}
+std::optional<py::int_> spglib::standardize_cell(
+    array_double lattice, array_double positions, array_int atom_types,
+    py::int_ num_atom, py::int_ to_primative, py::int_ no_idealize,
+    py::float_ symprec, py::float_ angle_tolerance) {
+    return spgat_standardize_cell(
+        (double (*)[3])lattice.mutable_data(),
+        (double (*)[3])positions.mutable_data(), atom_types.mutable_data(),
+        num_atom, to_primative, no_idealize, symprec, angle_tolerance);
+}
+std::optional<py::int_> spglib::refine_cell(
+    array_double lattice, array_double positions, array_int atom_types,
+    py::int_ num_atom, py::float_ symprec, py::float_ angle_tolerance) {
+    return spgat_refine_cell((double (*)[3])lattice.mutable_data(),
+                             (double (*)[3])positions.mutable_data(),
+                             atom_types.mutable_data(), num_atom, symprec,
+                             angle_tolerance);
+}
+std::optional<py::int_> spglib::symmetry(
+    array_int rotations, array_double translations, array_double lattice,
+    array_double positions, array_int atom_types, py::float_ symprec,
+    py::float_ angle_tolerance) {
+    return spgat_get_symmetry(
+        (int (*)[3][3])rotations.mutable_data(),
+        (double (*)[3])translations.mutable_data(), rotations.shape(0),
+        (double (*)[3])lattice.data(), (double (*)[3])positions.data(),
+        atom_types.data(), atom_types.size(), symprec, angle_tolerance);
+}
+std::optional<py::int_> spglib::symmetry_with_collinear_spin(
+    array_int rotations, array_double translations, array_int equiv_atoms,
+    array_double lattice, array_double positions, array_int atom_types,
+    array_double magmoms, py::float_ symprec, py::float_ angle_tolerance) {
+    return spgat_get_symmetry_with_collinear_spin(
+        (int (*)[3][3])rotations.mutable_data(),
+        (double (*)[3])translations.mutable_data(), equiv_atoms.mutable_data(),
+        equiv_atoms.size(), (double (*)[3])lattice.data(),
+        (double (*)[3])positions.data(), atom_types.data(), magmoms.data(),
+        atom_types.size(), symprec, angle_tolerance);
+}
+std::optional<py::int_> spglib::symmetry_with_site_tensors(
+    array_int rotations, array_double translations, array_int equiv_atoms,
+    array_double primitive_lattice, array_int spin_flips, array_double lattice,
+    array_double positions, array_int atom_types, array_double tensors,
+    py::int_ with_time_reversal, py::int_ is_axial, py::float_ symprec,
+    py::float_ angle_tolerance, py::float_ mag_symprec) {
+    int tensor_rank = tensors.ndim() - 1;
+    int* spin_flips_ptr;
+    switch (tensor_rank) {
+        case 0:
+        case 1:
+            spin_flips_ptr = spin_flips.mutable_data();
+            break;
+        default:
+            spin_flips_ptr = nullptr;
+    }
+    return spgms_get_symmetry_with_site_tensors(
+        (int (*)[3][3])rotations.mutable_data(),
+        (double (*)[3])translations.mutable_data(), equiv_atoms.mutable_data(),
+        (double (*)[3])primitive_lattice.mutable_data(), spin_flips_ptr,
+        rotations.shape(0), (double (*)[3])lattice.data(),
+        (double (*)[3])positions.data(), atom_types.data(), tensors.data(),
+        tensor_rank, atom_types.size(), with_time_reversal, is_axial, symprec,
+        angle_tolerance, mag_symprec);
+}
+std::optional<py::int_> spglib::primitive(array_double lattice,
+                                          array_double positions,
+                                          array_int atom_types,
+                                          py::float_ symprec,
+                                          py::float_ angle_tolerance) {
+    return spgat_find_primitive((double (*)[3])lattice.mutable_data(),
+                                (double (*)[3])positions.mutable_data(),
+                                atom_types.mutable_data(), atom_types.size(),
+                                symprec, angle_tolerance);
+}
+std::optional<py::int_> spglib::grid_point_from_address(array_int grid_address,
+                                                        array_int mesh) {
+    return spg_get_dense_grid_point_from_address(grid_address.data(),
+                                                 mesh.data());
+}
+std::optional<py::int_> spglib::ir_reciprocal_mesh(
+    array_int grid_address, array_int grid_mapping_table, array_int mesh,
+    array_int is_shift, py::int_ is_time_reversal, array_double lattice,
+    array_double positions, array_int atom_types, py::float_ symprec) {
+    return spg_get_ir_reciprocal_mesh(
+        (int (*)[3])grid_address.mutable_data(),
+        grid_mapping_table.mutable_data(), mesh.data(), is_shift.data(),
+        is_time_reversal, (double (*)[3])lattice.data(),
+        (double (*)[3])positions.data(), atom_types.data(), atom_types.size(),
+        symprec);
+}
+std::optional<py::int_> spglib::ir_reciprocal_mesh(
+    array_int grid_address, array_size_t grid_mapping_table, array_int mesh,
+    array_int is_shift, py::int_ is_time_reversal, array_double lattice,
+    array_double positions, array_int atom_types, py::float_ symprec) {
+    return spg_get_dense_ir_reciprocal_mesh(
+        (int (*)[3])grid_address.mutable_data(),
+        grid_mapping_table.mutable_data(), mesh.data(), is_shift.data(),
+        is_time_reversal, (double (*)[3])lattice.data(),
+        (double (*)[3])positions.data(), atom_types.data(), atom_types.size(),
+        symprec);
+}
+std::optional<py::int_> spglib::stabilized_reciprocal_mesh(
+    array_int grid_address, array_int grid_mapping_table, array_int mesh,
+    array_int is_shift, py::int_ is_time_reversal, array_int rotations,
+    array_double qpoints) {
+    return spg_get_stabilized_reciprocal_mesh(
+        (int (*)[3])grid_address.mutable_data(),
+        grid_mapping_table.mutable_data(), mesh.data(), is_shift.data(),
+        is_time_reversal, rotations.shape(0), (int (*)[3][3])rotations.data(),
+        qpoints.shape(0), (double (*)[3])qpoints.data());
+}
+std::optional<py::int_> spglib::stabilized_reciprocal_mesh(
+    array_int grid_address, array_size_t grid_mapping_table, array_int mesh,
+    array_int is_shift, py::int_ is_time_reversal, array_int rotations,
+    array_double qpoints) {
+    return spg_get_dense_stabilized_reciprocal_mesh(
+        (int (*)[3])grid_address.mutable_data(),
+        grid_mapping_table.mutable_data(), mesh.data(), is_shift.data(),
+        is_time_reversal, rotations.shape(0), (int (*)[3][3])rotations.data(),
+        qpoints.shape(0), (double (*)[3])qpoints.data());
+}
+void spglib::grid_points_by_rotations(array_size_t rot_grid_points,
+                                      array_int address_orig,
+                                      array_int rot_reciprocal, array_int mesh,
+                                      array_int is_shift) {
+    spg_get_dense_grid_points_by_rotations(
+        rot_grid_points.mutable_data(), address_orig.data(),
+        rot_reciprocal.shape(0), (int (*)[3][3])rot_reciprocal.data(),
+        mesh.data(), is_shift.data());
+}
+void spglib::BZ_grid_points_by_rotations(array_size_t rot_grid_points,
+                                         array_int address_orig,
+                                         array_int rot_reciprocal,
+                                         array_int mesh, array_int is_shift,
+                                         array_size_t bz_map) {
+    spg_get_dense_BZ_grid_points_by_rotations(
+        rot_grid_points.mutable_data(), address_orig.data(),
+        rot_reciprocal.shape(0), (int (*)[3][3])rot_reciprocal.data(),
+        mesh.data(), is_shift.data(), bz_map.data());
+}
+std::optional<py::int_> spglib::BZ_grid_address(
+    array_int bz_grid_address, array_size_t bz_map, array_int grid_address,
+    array_int mesh, array_double reciprocal_lattice, array_int is_shift) {
+    return spg_relocate_dense_BZ_grid_address(
+        (int (*)[3])bz_grid_address.mutable_data(), bz_map.mutable_data(),
+        (int (*)[3])grid_address.data(), mesh.data(),
+        (double (*)[3])reciprocal_lattice.data(), is_shift.data());
+}
+std::optional<py::int_> spglib::delaunay_reduce(array_double lattice,
+                                                py::float_ symprec) {
+    return spg_delaunay_reduce((double (*)[3])lattice.mutable_data(), symprec);
+}
+std::optional<py::int_> spglib::niggli_reduce(array_double lattice,
+                                              py::float_ eps) {
+    return spg_niggli_reduce((double (*)[3])lattice.mutable_data(), eps);
+}
+std::optional<py::int_> spglib::hall_number_from_symmetry(
+    array_int rotations, array_double translations, py::float_ symprec) {
+    return spg_get_hall_number_from_symmetry((int (*)[3][3])rotations.data(),
+                                             (double (*)[3])translations.data(),
+                                             rotations.shape(0), symprec);
+}
+py::str spglib::error_message() {
+    return spg_get_error_message(spg_get_error_code());
+}
diff --git a/python/py_bindings.h b/python/py_bindings.h
new file mode 100644
index 000000000..b97dcc6bd
--- /dev/null
+++ b/python/py_bindings.h
@@ -0,0 +1,116 @@
+// Copyright (C) 2025 Spglib team
+// SPDX-License-Identifier: BSD-3-Clause
+
+#pragma once
+
+#include <optional>
+
+#include <pybind11/numpy.h>
+#include <pybind11/pybind11.h>
+#include <pybind11/stl.h>
+
+namespace py = pybind11;
+namespace spglib {
+using array_double =
+    py::array_t<double, py::array::c_style | py::array::forcecast>;
+using array_int = py::array_t<int, py::array::c_style | py::array::forcecast>;
+using array_uintp =
+    py::array_t<uintptr_t, py::array::c_style | py::array::forcecast>;
+using array_size_t =
+    py::array_t<size_t, py::array::c_style | py::array::forcecast>;
+py::tuple version_tuple();
+py::str version_string();
+py::str version_full();
+py::str commit();
+std::optional<py::list> dataset(array_double lattice, array_double positions,
+                                array_int atom_types, py::int_ hall_number,
+                                py::float_ symprec, py::float_ angle_tolerance);
+std::optional<py::list> layer_dataset(array_double lattice,
+                                      array_double positions,
+                                      array_int atom_types,
+                                      py::int_ aperiodic_dir,
+                                      py::float_ symprec);
+std::optional<py::list> magnetic_dataset(
+    array_double lattice, array_double positions, array_int atom_types,
+    array_double magmoms, py::int_ tensor_rank, py::bool_ is_axial,
+    py::float_ symprec, py::float_ angle_tolerance, py::float_ mag_symprec);
+std::optional<py::list> spacegroup_type(py::int_ hall_number);
+std::optional<py::list> spacegroup_type_from_symmetry(array_int rotations,
+                                                      array_double translations,
+                                                      array_double lattice,
+                                                      py::float_ symprec);
+std::optional<py::list> magnetic_spacegroup_type(py::int_ uni_number);
+std::optional<py::list> magnetic_spacegroup_type_from_symmetry(
+    array_int rotations, array_double translations, array_int time_reversals,
+    array_double lattice, py::float_ symprec);
+std::optional<py::int_> symmetry_from_database(array_int rotations,
+                                               array_double translations,
+                                               py::int_ hall_number);
+std::optional<py::int_> magnetic_symmetry_from_database(
+    array_int rotations, array_double translations, array_int time_reversals,
+    py::int_ uni_number, py::int_ hall_number);
+std::optional<py::tuple> pointgroup(array_int rotations);
+std::optional<py::int_> standardize_cell(
+    array_double lattice, array_double positions, array_int atom_types,
+    py::int_ num_atom, py::int_ to_primative, py::int_ no_idealize,
+    py::float_ symprec, py::float_ angle_tolerance);
+std::optional<py::int_> refine_cell(array_double lattice,
+                                    array_double positions,
+                                    array_int atom_types, py::int_ num_atom,
+                                    py::float_ symprec,
+                                    py::float_ angle_tolerance);
+std::optional<py::int_> symmetry(array_int rotations, array_double translations,
+                                 array_double lattice, array_double positions,
+                                 array_int atom_types, py::float_ symprec,
+                                 py::float_ angle_tolerance);
+std::optional<py::int_> symmetry_with_collinear_spin(
+    array_int rotations, array_double translations, array_int equiv_atoms,
+    array_double lattice, array_double positions, array_int atom_types,
+    array_double magmoms, py::float_ symprec, py::float_ angle_tolerance);
+std::optional<py::int_> symmetry_with_site_tensors(
+    array_int rotations, array_double translations, array_int equiv_atoms,
+    array_double primitive_lattice, array_int spin_flips, array_double lattice,
+    array_double positions, array_int atom_types, array_double tensors,
+    py::int_ with_time_reversal, py::int_ is_axial, py::float_ symprec,
+    py::float_ angle_tolerance, py::float_ mag_symprec);
+std::optional<py::int_> primitive(array_double lattice, array_double positions,
+                                  array_int atom_types, py::float_ symprec,
+                                  py::float_ angle_tolerance);
+std::optional<py::int_> grid_point_from_address(array_int grid_address,
+                                                array_int mesh);
+std::optional<py::int_> ir_reciprocal_mesh(
+    array_int grid_address, array_int grid_mapping_table, array_int mesh,
+    array_int is_shift, py::int_ is_time_reversal, array_double lattice,
+    array_double positions, array_int atom_types, py::float_ symprec);
+std::optional<py::int_> ir_reciprocal_mesh(
+    array_int grid_address, array_size_t grid_mapping_table, array_int mesh,
+    array_int is_shift, py::int_ is_time_reversal, array_double lattice,
+    array_double positions, array_int atom_types, py::float_ symprec);
+std::optional<py::int_> stabilized_reciprocal_mesh(
+    array_int grid_address, array_int grid_mapping_table, array_int mesh,
+    array_int is_shift, py::int_ is_time_reversal, array_int rotations,
+    array_double qpoints);
+std::optional<py::int_> stabilized_reciprocal_mesh(
+    array_int grid_address, array_size_t grid_mapping_table, array_int mesh,
+    array_int is_shift, py::int_ is_time_reversal, array_int rotations,
+    array_double qpoints);
+void grid_points_by_rotations(array_size_t rot_grid_points,
+                              array_int address_orig, array_int rot_reciprocal,
+                              array_int mesh, array_int is_shift);
+void BZ_grid_points_by_rotations(array_size_t rot_grid_points,
+                                 array_int address_orig,
+                                 array_int rot_reciprocal, array_int mesh,
+                                 array_int is_shift, array_size_t bz_map);
+std::optional<py::int_> BZ_grid_address(array_int bz_grid_address,
+                                        array_size_t bz_map,
+                                        array_int grid_address, array_int mesh,
+                                        array_double reciprocal_lattice,
+                                        array_int is_shift);
+std::optional<py::int_> delaunay_reduce(array_double lattice,
+                                        py::float_ symprec);
+std::optional<py::int_> niggli_reduce(array_double lattice, py::float_ eps);
+std::optional<py::int_> hall_number_from_symmetry(array_int rotations,
+                                                  array_double translations,
+                                                  py::float_ symprec);
+py::str error_message();
+}  // namespace spglib
diff --git a/python/spglib/__init__.py b/python/spglib/__init__.py
index 5dbcfadb2..eb4478b46 100644
--- a/python/spglib/__init__.py
+++ b/python/spglib/__init__.py
@@ -1,43 +1,16 @@
 """Python bindings for C library for finding and handling crystal."""
 # Copyright (C) 2015 Atsushi Togo
-# All rights reserved.
-#
 # This file is part of spglib.
-#
-# Redistribution and use in source and binary forms, with or without
-# modification, are permitted provided that the following conditions
-# are met:
-#
-# * Redistributions of source code must retain the above copyright
-#   notice, this list of conditions and the following disclaimer.
-#
-# * Redistributions in binary form must reproduce the above copyright
-#   notice, this list of conditions and the following disclaimer in
-#   the documentation and/or other materials provided with the
-#   distribution.
-#
-# * Neither the name of the spglib project nor the names of its
-#   contributors may be used to endorse or promote products derived
-#   from this software without specific prior written permission.
-#
-# THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS
-# "AS IS" AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT
-# LIMITED TO, THE IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS
-# FOR A PARTICULAR PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL THE
-# COPYRIGHT HOLDER OR CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT,
-# INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING,
-# BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES;
-# LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER
-# CAUSED AND ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT
-# LIABILITY, OR TORT (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN
-# ANY WAY OUT OF THE USE OF THIS SOFTWARE, EVEN IF ADVISED OF THE
-# POSSIBILITY OF SUCH DAMAGE.
-
+# SPDX-License-Identifier: BSD-3-Clause
 
 from ._version import __version__, __version_tuple__  # noqa: F401
 
 # fmt: off
 from .spglib import (  # noqa: F401
+    MagneticSpaceGroupType,
+    SpaceGroupType,
+    SpglibDataset,
+    SpglibMagneticDataset,
     delaunay_reduce,
     find_primitive,
     get_BZ_grid_points_by_rotations,
@@ -48,6 +21,7 @@
     get_ir_reciprocal_mesh,
     get_layergroup,
     get_magnetic_spacegroup_type,
+    get_magnetic_spacegroup_type_from_symmetry,
     get_magnetic_symmetry,
     get_magnetic_symmetry_dataset,
     get_magnetic_symmetry_from_database,
diff --git a/python/spglib/_compat/__init__.py b/python/spglib/_compat/__init__.py
new file mode 100644
index 000000000..e69de29bb
diff --git a/python/spglib/_compat/importlib/__init__.py b/python/spglib/_compat/importlib/__init__.py
new file mode 100644
index 000000000..e69de29bb
diff --git a/python/spglib/_compat/importlib/resources.py b/python/spglib/_compat/importlib/resources.py
new file mode 100644
index 000000000..941a8034b
--- /dev/null
+++ b/python/spglib/_compat/importlib/resources.py
@@ -0,0 +1,12 @@
+import sys
+
+if sys.version_info < (3, 10):
+    from importlib_resources import as_file, files
+else:
+    from importlib.resources import as_file, files
+
+
+__all__ = [
+    "as_file",
+    "files",
+]
diff --git a/python/spglib/_compat/typing.py b/python/spglib/_compat/typing.py
new file mode 100644
index 000000000..a6772afdf
--- /dev/null
+++ b/python/spglib/_compat/typing.py
@@ -0,0 +1,11 @@
+import sys
+
+if sys.version_info < (3, 10):
+    from typing_extensions import TypeAlias
+else:
+    from typing import TypeAlias
+
+
+__all__ = [
+    "TypeAlias",
+]
diff --git a/python/spglib/_compat/warnings.py b/python/spglib/_compat/warnings.py
new file mode 100644
index 000000000..cee6a58e5
--- /dev/null
+++ b/python/spglib/_compat/warnings.py
@@ -0,0 +1,13 @@
+from __future__ import annotations
+
+import sys
+
+if sys.version_info >= (3, 13):
+    from warnings import deprecated
+else:
+    from typing_extensions import deprecated
+
+
+__all__ = [
+    "deprecated",
+]
diff --git a/python/spglib/_spglib.pyi b/python/spglib/_spglib.pyi
new file mode 100644
index 000000000..5df00b8ec
--- /dev/null
+++ b/python/spglib/_spglib.pyi
@@ -0,0 +1,193 @@
+import typing
+
+import numpy as np
+
+from ._compat.typing import TypeAlias
+from ._compat.warnings import deprecated
+
+_data_list: TypeAlias = list[typing.Any]
+
+# Note: Many of these interfaces do not match the _spglib.c quite correctly.
+#   This will resolve itself when using pybind and C++ interface
+
+@deprecated("Not used")
+def error_out() -> None: ...
+@deprecated("Use __version__ or spg_get_version instead")
+def version_tuple() -> tuple[int, int, int]: ...
+def version_string() -> str: ...
+def version_full() -> str: ...
+def commit() -> str: ...
+def dataset(
+    lattice: np.ndarray,
+    positions: np.ndarray,
+    atom_types: np.ndarray,
+    hall_number: int,
+    symprec: float,
+    angle_tolerance: float,
+) -> _data_list | None: ...
+def layer_dataset(
+    lattice: np.ndarray,
+    positions: np.ndarray,
+    atom_types: np.ndarray,
+    aperiodic_dir: int,
+    symprec: float,
+) -> _data_list | None: ...
+def magnetic_dataset(
+    lattice: np.ndarray,
+    positions: np.ndarray,
+    atom_types: np.ndarray,
+    magmoms: np.ndarray,
+    tensor_rank: int,
+    is_axial: bool,
+    symprec: float,
+    angle_tolerance: float,
+    mag_symprec: float,
+) -> _data_list | None: ...
+def spacegroup_type(hall_number: int) -> _data_list | None: ...
+def spacegroup_type_from_symmetry(
+    rotations: np.ndarray, translations: np.ndarray, lattice: np.ndarray, symprec: float
+) -> _data_list | None: ...
+def magnetic_spacegroup_type(uni_number: int) -> _data_list | None: ...
+def magnetic_spacegroup_type_from_symmetry(
+    rotations: np.ndarray,
+    translations: np.ndarray,
+    time_reversals: np.ndarray,
+    lattice: np.ndarray,
+    symprec: float,
+) -> _data_list | None: ...
+def symmetry_from_database(
+    rotations: np.ndarray,
+    translations: np.ndarray,
+    hall_number: int,
+) -> int | None: ...
+def magnetic_symmetry_from_database(
+    rotations: np.ndarray,
+    translations: np.ndarray,
+    time_reversals: np.ndarray,
+    uni_number: int,
+    hall_number: int,
+) -> int | None: ...
+def pointgroup(rotations: np.ndarray) -> tuple[str, int, np.ndarray] | None: ...
+def standardize_cell(
+    lattice: np.ndarray,
+    positions: np.ndarray,
+    atom_types: np.ndarray,
+    num_atom: int,
+    to_primitive: int,
+    no_idealize: int,
+    symprec: float,
+    angle_tolerance: float,
+) -> int | None: ...
+def refine_cell(
+    lattice: np.ndarray,
+    positions: np.ndarray,
+    atom_types: np.ndarray,
+    num_atom: int,
+    symprec: float,
+    angle_tolerance: float,
+) -> int | None: ...
+def symmetry(
+    rotations: np.ndarray,
+    translations: np.ndarray,
+    lattice: np.ndarray,
+    positions: np.ndarray,
+    atom_types: np.ndarray,
+    symprec: float,
+    angle_tolerance: float,
+) -> int | None: ...
+@deprecated("Not used")
+def symmetry_with_collinear_spin(
+    rotations: np.ndarray,
+    translations: np.ndarray,
+    equiv_atoms: np.ndarray,
+    lattice: np.ndarray,
+    positions: np.ndarray,
+    atom_types: np.ndarray,
+    magmoms: np.ndarray,
+    symprec: float,
+    angle_tolerance: float,
+) -> int | None: ...
+def symmetry_with_site_tensors(
+    rotations: np.ndarray,
+    translations: np.ndarray,
+    equiv_atoms: np.ndarray,
+    primitive_lattice: np.ndarray,
+    spin_flips: np.ndarray,
+    lattice: np.ndarray,
+    positions: np.ndarray,
+    atom_types: np.ndarray,
+    tensors: np.ndarray,
+    with_time_reversal: int,
+    is_axial: int,
+    symprec: float,
+    angle_tolerance: float,
+    mag_symprec: float,
+) -> int | None: ...
+def primitive(
+    lattice: np.ndarray,
+    positions: np.ndarray,
+    atom_types: np.ndarray,
+    symprec: float,
+    angle_tolerance: float,
+) -> int | None: ...
+def grid_point_from_address(
+    grid_address: np.ndarray,
+    mesh: np.ndarray,
+) -> int | None: ...
+def ir_reciprocal_mesh(
+    grid_address: np.ndarray,
+    grid_mapping_table: np.ndarray,
+    mesh: np.ndarray,
+    is_shift: np.ndarray,
+    is_time_reversal: int,
+    lattice: np.ndarray,
+    positions: np.ndarray,
+    atom_types: np.ndarray,
+    symprec: float,
+) -> int | None: ...
+def stabilized_reciprocal_mesh(
+    grid_address: np.ndarray,
+    grid_mapping_table: np.ndarray,
+    mesh: np.ndarray,
+    is_shift: np.ndarray,
+    is_time_reversal: int,
+    rotations: np.ndarray,
+    qpoints: np.ndarray,
+) -> int | None: ...
+def grid_points_by_rotations(
+    rot_grid_points: np.ndarray,
+    address_orig: np.ndarray,
+    rot_reciprocal: np.ndarray,
+    mesh: np.ndarray,
+    is_shift: np.ndarray,
+) -> None: ...
+def BZ_grid_points_by_rotations(
+    rot_grid_points: np.ndarray,
+    address_orig: np.ndarray,
+    rot_reciprocal: np.ndarray,
+    mesh: np.ndarray,
+    is_shift: np.ndarray,
+    bz_map: np.ndarray,
+) -> None: ...
+def BZ_grid_address(
+    bz_grid_address: np.ndarray,
+    bz_map: np.ndarray,
+    grid_address: np.ndarray,
+    mesh: np.ndarray,
+    reciprocal_lattice: np.ndarray,
+    is_shift: np.ndarray,
+) -> int | None: ...
+def delaunay_reduce(
+    lattice: np.ndarray,
+    symprec: float,
+) -> int | None: ...
+def niggli_reduce(
+    lattice: np.ndarray,
+    eps: float,
+) -> int | None: ...
+def hall_number_from_symmetry(
+    rotations: np.ndarray,
+    translations: np.ndarray,
+    symprec: float,
+) -> int | None: ...
+def error_message() -> str: ...
diff --git a/python/spglib/py.typed b/python/spglib/py.typed
new file mode 100644
index 000000000..e69de29bb
diff --git a/python/spglib/spglib.py b/python/spglib/spglib.py
index 45c06224f..dd0de748d 100644
--- a/python/spglib/spglib.py
+++ b/python/spglib/spglib.py
@@ -1,64 +1,75 @@
 """Python bindings for C library for finding and handling crystal."""
 # Copyright (C) 2015 Atsushi Togo
-# All rights reserved.
-#
 # This file is part of spglib.
-#
-# Redistribution and use in source and binary forms, with or without
-# modification, are permitted provided that the following conditions
-# are met:
-#
-# * Redistributions of source code must retain the above copyright
-#   notice, this list of conditions and the following disclaimer.
-#
-# * Redistributions in binary form must reproduce the above copyright
-#   notice, this list of conditions and the following disclaimer in
-#   the documentation and/or other materials provided with the
-#   distribution.
-#
-# * Neither the name of the spglib project nor the names of its
-#   contributors may be used to endorse or promote products derived
-#   from this software without specific prior written permission.
-#
-# THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS
-# "AS IS" AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT
-# LIMITED TO, THE IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS
-# FOR A PARTICULAR PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL THE
-# COPYRIGHT HOLDER OR CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT,
-# INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING,
-# BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES;
-# LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER
-# CAUSED AND ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT
-# LIABILITY, OR TORT (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN
-# ANY WAY OUT OF THE USE OF THIS SOFTWARE, EVEN IF ADVISED OF THE
-# POSSIBILITY OF SUCH DAMAGE.
+# SPDX-License-Identifier: BSD-3-Clause
 
 from __future__ import annotations
 
+import dataclasses
 import warnings
+from collections.abc import Mapping, Sequence
+from typing import TYPE_CHECKING, Union
 
 import numpy as np
 
-try:
-    from spglib import _spglib as spg  # type: ignore[attr-defined]
-except ImportError:
-    import os.path
-    import re
-    from ctypes import cdll
-
-    bundled_lib = next(
-        filter(
-            lambda fl: re.match(".*symspg\\..*", fl),
-            sorted(os.listdir(os.path.dirname(__file__))),
-        ),
-        None,
-    )
-    if not bundled_lib:
-        raise FileNotFoundError(
-            "Spglib C library is not installed and no bundled version was detected"
-        )
-    cdll.LoadLibrary(os.path.join(os.path.dirname(__file__), bundled_lib))
-    from spglib import _spglib as spg  # type: ignore[attr-defined]
+from . import _spglib
+from ._compat.typing import TypeAlias
+from ._compat.warnings import deprecated
+
+if TYPE_CHECKING:
+    from collections.abc import Iterator
+    from typing import Any
+
+    from numpy.typing import ArrayLike, NDArray
+
+__all__ = [
+    "MagneticSpaceGroupType",
+    "SpaceGroupType",
+    "SpglibDataset",
+    "SpglibMagneticDataset",
+    "delaunay_reduce",
+    "find_primitive",
+    # "get_BZ_grid_points_by_rotations",
+    "get_error_message",
+    # "get_grid_point_from_address",
+    # "get_grid_points_by_rotations",
+    # "get_hall_number_from_symmetry",
+    "get_ir_reciprocal_mesh",
+    # "get_layergroup",
+    "get_magnetic_spacegroup_type",
+    "get_magnetic_spacegroup_type_from_symmetry",
+    "get_magnetic_symmetry",
+    "get_magnetic_symmetry_dataset",
+    "get_magnetic_symmetry_from_database",
+    # "get_pointgroup",
+    "get_spacegroup",
+    "get_spacegroup_type",
+    "get_spacegroup_type_from_symmetry",
+    # "get_stabilized_reciprocal_mesh",
+    "get_symmetry",
+    "get_symmetry_dataset",
+    "get_symmetry_from_database",
+    "get_version",
+    "niggli_reduce",
+    "refine_cell",
+    # "relocate_BZ_grid_address",
+    # "spg_get_commit",
+    # "spg_get_version",
+    "spg_get_version_full",
+    "standardize_cell",
+]
+
+warnings.filterwarnings(
+    "module", category=DeprecationWarning, message=r"dict interface.*"
+)
+
+Lattice: TypeAlias = Sequence[Sequence[float]]
+Positions: TypeAlias = Sequence[Sequence[float]]
+Numbers: TypeAlias = Sequence[int]
+Magmoms: TypeAlias = Union[Sequence[float], Sequence[Sequence[float]]]
+Cell: TypeAlias = Union[
+    tuple[Lattice, Positions, Numbers], tuple[Lattice, Positions, Numbers, Magmoms]
+]
 
 
 class SpglibError:
@@ -70,59 +81,397 @@ class SpglibError:
 spglib_error = SpglibError()
 
 
-def get_version():
+@dataclasses.dataclass(eq=True, frozen=True)
+class DictInterface(Mapping[str, "Any"]):
+    """Base class for dataclass with dict interface.
+
+    .. versionadded:: 2.5.0
+    .. deprecated:: 2.5.0
+        Dict-like interface (``obj['field']``) are deprecated.
+        Please use attribute interface instead (``obj.field``)
+    """
+
+    @deprecated("dict interface is deprecated. Use attribute interface instead")
+    def __getitem__(self, key: str) -> Any:
+        """Return the value of the key."""
+        return dataclasses.asdict(self)[key]
+
+    def __len__(self) -> int:
+        """Return the number of fields."""
+        return len(dataclasses.fields(self))
+
+    def __iter__(self) -> Iterator[str]:
+        """Return an iterator over the keys."""
+        return iter(dataclasses.asdict(self))
+
+
+@dataclasses.dataclass(eq=False, frozen=True)
+class SpglibDataset(DictInterface):
+    """Spglib dataset information.
+
+    .. versionadded:: 1.9.4
+        The member 'choice' is added.
+    .. versionadded:: 2.5.0
+    """
+
+    number: int
+    """International space group number"""
+    hall_number: int
+    """Hall number.
+
+    This number is used in
+        :func:`get_symmetry_from_database` and
+        :func:`get_spacegroup_type`.
+    """
+    international: str
+    """International symbol"""
+    hall: str
+    """Hall symbol"""
+    choice: str
+    """Centring, origin, basis vector setting"""
+    transformation_matrix: NDArray[np.double]
+    """Transformation matrix from input lattice to standardized lattice.
+
+    shape=(3, 3), order='C', dtype='double'
+
+    .. code-block::
+
+        L^original = L^standardized * Tmat.
+
+    See the detail at :ref:`dataset_origin_shift_and_transformation`.
+    """
+    origin_shift: NDArray[np.double]
+    """Origin shift from standardized to input origin.
+
+    shape=(3,), dtype='double'
+
+    See the detail at :ref:`dataset_origin_shift_and_transformation`.
+    """
+    rotations: NDArray[np.intc]
+    """Matrix (rotation) parts of space group operations.
+
+    shape=(n_operations, 3, 3), order='C', dtype='intc'
+
+    .. note::
+
+        Space group operations are obtained by
+
+        .. code-block:: python
+
+            [(r,t) for r, t in zip(rotations, translations)]
+
+    See also :func:`get_symmetry`.
+    """
+    translations: NDArray[np.double]
+    """Vector (translation) parts of space group operations.
+
+    shape=(n_operations, 3), order='C', dtype='double'
+
+    .. note::
+
+        Space group operations are obtained by
+
+        .. code-block:: python
+
+            [(r,t) for r, t in zip(rotations, translations)]
+
+    See also :func:`get_symmetry`.
+    """
+    wyckoffs: list[str]
+    """Wyckoff letters corresponding to the space group type."""
+    site_symmetry_symbols: list[str]
+    """Site symmetry symbols corresponding to the space group type."""
+    crystallographic_orbits: NDArray[np.intc]
+    """Symmetrically equivalent atoms, where 'symmetrically' means the space group
+    operations corresponding to the space group type.
+
+    This is very similar to ``equivalent_atoms``. See the difference explained in
+    ``equivalent_atoms``
+
+    shape=(n_atoms,), dtype='intc'
+    """
+    equivalent_atoms: NDArray[np.intc]
+    """Symmetrically equivalent atoms, where 'symmetrically' means found symmetry
+    operations.
+
+    shape=(n_atoms,), dtype='intc'
+
+    In spglib, symmetry operations are given for the input cell.
+    When a non-primitive cell is inputted and the lattice made by the non-primitive
+    basis vectors breaks its point group, the found symmetry operations may not
+    correspond to the crystallographic space group type.
+    """
+    # Primitive cell
+    primitive_lattice: NDArray[np.double]
+    """Basis vectors a, b, c of a primitive cell in row vectors.
+
+    shape=(3, 3), order='C', dtype='double'
+
+    This is the primitive cell found inside spglib before applying standardization.
+    Therefore, the values are distorted with respect to found space group type.
+    """
+    mapping_to_primitive: NDArray[np.intc]
+    """Atom index mapping from original cell to the primitive cell of
+    ``primitive_lattice``.
+
+    shape=(n_atoms), dtype='intc'
+    """
+    # Idealized standardized unit cell
+    std_lattice: NDArray[np.double]
+    """Basis vectors a, b, c of a standardized cell in row vectors.
+
+    shape=(3, 3), order='C', dtype='double'
+    """
+    std_positions: NDArray[np.double]
+    """Positions of atoms in the standardized cell in fractional coordinates.
+
+    shape=(n_atoms, 3), order='C', dtype='double'
+    """
+    std_types: NDArray[np.intc]
+    """Identity numbers of atoms in the standardized cell.
+
+    shape=(n_atoms,), dtype='intc'
+    """
+    std_rotation_matrix: NDArray[np.double]
+    """Rigid rotation matrix to rotate from standardized basis vectors to idealized
+    standardized orthonormal basis vectors.
+
+    shape=(3, 3), order='C', dtype='double'
+
+    .. code-block::
+
+        L^idealized = R * L^standardized.
+
+    See the detail at :ref:`dataset_idealized_cell`.
+    """
+    std_mapping_to_primitive: NDArray[np.intc]
+    """``std_positions`` index mapping to those of atoms of the primitive cell in the
+    standardized cell."""
+    pointgroup: str
+    """Pointgroup symbol in Hermann-Mauguin notation."""
+
+
+@dataclasses.dataclass(eq=False, frozen=True)
+class SpglibMagneticDataset(DictInterface):
+    """Spglib magnetic dataset information.
+
+    See :ref:`magnetic_spglib_dataset` in detail.
+
+    .. versionadded:: 2.5.0
+    """
+
+    # Magnetic space-group type
+    uni_number: int
+    """UNI number between 1 to 1651"""
+    msg_type: int
+    """Magnetic space groups (MSG) is classified by its family space group (FSG) and
+    maximal space subgroup (XSG).
+
+    FSG is a non-magnetic space group obtained by ignoring time-reversal term in MSG.
+    XSG is a space group obtained by picking out non time-reversal operations in MSG.
+
+    - msg_type==1 (type-I):
+        MSG, XSG, FSG are all isomorphic.
+    - msg_type==2 (type-II):
+        XSG and FSG are isomorphic, and MSG is generated from XSG and pure time reversal
+        operations.
+    - msg_type==3 (type-III):
+        XSG is a proper subgroup of MSG with isomorphic translational subgroups.
+    - msg_type==4 (type-IV):
+        XSG is a proper subgroup of MSG with isomorphic point group.
+    """
+    hall_number: int
+    """For type-I, II, III, Hall number of FSG; for type-IV, that of XSG"""
+    tensor_rank: int
+    """Rank of magmoms."""
+
+    # Magnetic symmetry operations
+    n_operations: int
+    """Number of magnetic symmetry operations"""
+    rotations: NDArray[np.intc]
+    """Rotation (matrix) parts of symmetry operations
+
+    shape: (n_operations, 3, 3)
+    """
+    translations: NDArray[np.double]
+    """Translation (vector) parts of symmetry operations
+
+    shape: (n_operations, 3)
+    """
+    time_reversals: NDArray[np.intc]
+    """Time reversal part of magnetic symmetry operations.
+
+    True indicates time reversal operation, and False indicates an ordinary operation.
+
+    shape: (n_operations, )
+    """
+
+    # Equivalent atoms
+    n_atoms: int
+    """Number of atoms in the input cell"""
+    equivalent_atoms: NDArray[np.intc]
+    """Symmetrically equivalent atoms, where 'symmetrically' means found symmetry
+    operations.
+    """
+
+    # Transformation to standardized setting
+    transformation_matrix: NDArray[np.intc]
+    """Transformation matrix from input lattice to standardized
+
+    shape: (3, 3)
+    """
+    origin_shift: NDArray[np.double]
+    """Origin shift from standardized to input origin
+
+    shape: (3, )
+    """
+
+    # Standardized crystal structure
+    n_std_atoms: int
+    """Number of atoms in standardized unit cell"""
+    std_lattice: NDArray[np.double]
+    """Row-wise lattice vectors of the standardized unit cell
+
+    shape: (3, 3)
+    """
+    std_types: NDArray[np.intc]
+    """Identity numbers of atoms in the standardized unit cell
+
+    shape: (n_std_atoms, )
+    """
+    std_positions: NDArray[np.double]
+    """Fractional coordinates of atoms in the standardized unit cell
+
+    shape: (n_std_atoms, 3)
+    """
+    std_tensors: NDArray[np.double]
+    """
+    shape:
+        (n_std_atoms, ) for collinear magnetic moments.
+        (n_std_atoms, 3) for vector non-collinear magnetic moments.
+    """
+    std_rotation_matrix: NDArray[np.double]
+    """Rigid rotation matrix to rotate from standardized basis vectors to idealized
+    standardized basis vectors"""
+
+    # Intermediate data in symmetry search
+    primitive_lattice: NDArray[np.double]
+    """Basis vectors of primitive lattice.
+
+    shape: (3, 3)
+    """
+
+
+@dataclasses.dataclass(eq=True, frozen=True)
+class SpaceGroupType(DictInterface):
+    """Space group type information.
+
+    More details are found at :ref:`spglib-dataset`.
+
+    .. versionchanged:: 2.0
+        ``hall_number`` member is added.
+    .. versionadded:: 2.5.0
+    """
+
+    number: int
+    """International space group number"""
+    international_short: str
+    """International short symbol"""
+    international_full: str
+    """International full symbol"""
+    international: str
+    """International symbol"""
+    schoenflies: str
+    """Schoenflies symbol"""
+    hall_number: int
+    """Hall symbol serial number"""
+    hall_symbol: str
+    """Hall symbol"""
+    choice: str
+    """Centring, origin, basis vector setting"""
+    pointgroup_international: str
+    """International symbol of crystallographic point group"""
+    pointgroup_schoenflies: str
+    """Schoenflies symbol of crystallographic point group"""
+    arithmetic_crystal_class_number: int
+    """Arithmetic crystal class number"""
+    arithmetic_crystal_class_symbol: str
+    """Arithmetic crystal class symbol"""
+
+
+@dataclasses.dataclass(eq=True, frozen=True)
+class MagneticSpaceGroupType(DictInterface):
+    """Magnetic space group type information.
+
+    .. versionadded:: 2.5.0
+    """
+
+    uni_number: int
+    """Serial number of UNI (or BNS) symbols"""
+    litvin_number: int
+    """Serial number in Litvin's [Magnetic group tables](https://www.iucr.org/publ/978-0-9553602-2-0)"""
+    bns_number: str
+    """BNS number e.g. '151.32'"""
+    og_number: str
+    """OG number e.g. '153.4.1270'"""
+    number: int
+    """ITA's serial number of space group for reference setting"""
+    type: int
+    """Type of MSG from 1 to 4"""
+
+
+@deprecated("Use __version__ or spg_get_version instead")
+def get_version() -> tuple[int, int, int]:
     """Return version number of spglib with tuple of three numbers.
 
     .. versionadded:: 1.8.3
     .. deprecated:: 2.3.0
         Use :py:func:`spg_get_version` and ``spglib.__version__`` instead
     """
-    warnings.warn(
-        "get_version() is deprecated. Use __version__ for the python binding"
-        "version and get_spg_version for the detected spglib library version.",
-        DeprecationWarning,
-    )
     _set_no_error()
-    return spg.version_tuple()
+    return _spglib.version_tuple()
 
 
-def spg_get_version():
+def spg_get_version() -> str:
     """Get the X.Y.Z version of the detected spglib C library.
 
     .. versionadded:: 2.3.0
+
     :return: version string
     """
     _set_no_error()
-    return spg.version_string()
+    return _spglib.version_string()
 
 
-def spg_get_version_full():
+def spg_get_version_full() -> str:
     """Get the full version of the detected spglib C library.
 
     .. versionadded:: 2.3.0
+
     :return: full version string
     """
     _set_no_error()
-    return spg.version_full()
+    return _spglib.version_full()
 
 
-def spg_get_commit():
+def spg_get_commit() -> str:
     """Get the commit of the detected spglib C library.
 
     .. versionadded:: 2.3.0
+
     :return: commit string
     """
     _set_no_error()
-    return spg.commit()
+    return _spglib.commit()
 
 
 def get_symmetry(
-    cell,
-    symprec=1e-5,
-    angle_tolerance=-1.0,
-    mag_symprec=-1.0,
-    is_magnetic=True,
-) -> dict | None:
+    cell: Cell,
+    symprec: float = 1e-5,
+    angle_tolerance: float = -1.0,
+    mag_symprec: float = -1.0,
+    is_magnetic: bool = True,
+) -> dict[str, Any] | None:
     r"""Find symmetry operations from a crystal structure and site tensors.
 
     .. warning::
@@ -245,9 +594,7 @@ def get_symmetry(
     """
     _set_no_error()
 
-    lattice, _, _, magmoms = _expand_cell(cell)
-    if lattice is None:
-        return None
+    _, _, _, magmoms = _expand_cell(cell)
 
     if magmoms is None:
         # Get symmetry operations without on-site tensors (i.e. normal crystal)
@@ -257,17 +604,19 @@ def get_symmetry(
             angle_tolerance=angle_tolerance,
         )
         if dataset is None:
+            _set_error_message()
             return None
 
         return {
-            "rotations": dataset["rotations"],
-            "translations": dataset["translations"],
-            "equivalent_atoms": dataset["equivalent_atoms"],
+            "rotations": dataset.rotations,
+            "translations": dataset.translations,
+            "equivalent_atoms": dataset.equivalent_atoms,
         }
     else:
         warnings.warn(
             "Use get_magnetic_symmetry() for cell with magnetic moments.",
             DeprecationWarning,
+            stacklevel=1,
         )
         return get_magnetic_symmetry(
             cell,
@@ -280,19 +629,19 @@ def get_symmetry(
 
 
 def get_magnetic_symmetry(
-    cell,
-    symprec=1e-5,
-    angle_tolerance=-1.0,
-    mag_symprec=-1.0,
-    is_axial=None,
-    with_time_reversal=True,
-) -> dict | None:
+    cell: Cell,
+    symprec: float = 1e-5,
+    angle_tolerance: float = -1.0,
+    mag_symprec: float = -1.0,
+    is_axial: bool | None = None,
+    with_time_reversal: bool = True,
+) -> dict[str, Any] | None:
     r"""Find magnetic symmetry operations from a crystal structure and site tensors.
 
     Parameters
     ----------
     cell : tuple
-        Crystal structure given either in tuple or Atoms object (deprecated).
+        Crystal structure given either in tuple.
         In the case given by a tuple, it has to follow the form below,
 
         (basis vectors, atomic points, types in integer numbers, ...)
@@ -372,19 +721,19 @@ def get_magnetic_symmetry(
             an ordinary operation.
         - 'equivalent_atoms' : ndarray
             shape=(num_atoms, ), dtype='intc'
+        - 'primitive_lattice': ndarray
+            shape=(3, 3), dtype='double'
 
     Notes
     -----
     .. versionadded:: 2.0
+
     """
     _set_no_error()
 
     lattice, positions, numbers, magmoms = _expand_cell(cell)
-    if lattice is None:
-        return None
     if magmoms is None:
-        warnings.warn("Specify magnetic moments in cell.")
-        return None
+        raise TypeError("Specify magnetic moments in cell.")
 
     max_size = len(positions) * 96
     rotations = np.zeros((max_size, 3, 3), dtype="intc", order="C")
@@ -405,7 +754,7 @@ def get_magnetic_symmetry(
         elif magmoms.ndim == 2:
             is_axial = True  # Non-collinear spin
 
-    num_sym = spg.symmetry_with_site_tensors(
+    num_sym = _spglib.symmetry_with_site_tensors(
         rotations,
         translations,
         equivalent_atoms,
@@ -422,8 +771,8 @@ def get_magnetic_symmetry(
         mag_symprec,
     )
 
-    _set_error_message()
     if num_sym == 0:
+        _set_error_message()
         return None
     else:
         spin_flips = np.array(spin_flips[:num_sym], dtype="intc", order="C")
@@ -442,99 +791,66 @@ def get_magnetic_symmetry(
         }
 
 
-def _build_dataset_dict(spg_ds):
-    keys = (
-        "number",
-        "hall_number",
-        "international",
-        "hall",
-        "choice",
-        "transformation_matrix",
-        "origin_shift",
-        "rotations",
-        "translations",
-        "wyckoffs",
-        "site_symmetry_symbols",
-        "crystallographic_orbits",
-        "equivalent_atoms",
-        "primitive_lattice",
-        "mapping_to_primitive",
-        "std_lattice",
-        "std_types",
-        "std_positions",
-        "std_rotation_matrix",
-        "std_mapping_to_primitive",
-        # 'pointgroup_number',
-        "pointgroup",
-    )
-    dataset = {}
-    for key, data in zip(keys, spg_ds):
-        dataset[key] = data
-
-    dataset["international"] = dataset["international"].strip()
-    dataset["hall"] = dataset["hall"].strip()
-    dataset["choice"] = dataset["choice"].strip()
-    dataset["transformation_matrix"] = np.array(
-        dataset["transformation_matrix"],
-        dtype="double",
-        order="C",
-    )
-    dataset["origin_shift"] = np.array(dataset["origin_shift"], dtype="double")
-    dataset["rotations"] = np.array(dataset["rotations"], dtype="intc", order="C")
-    dataset["translations"] = np.array(
-        dataset["translations"],
-        dtype="double",
-        order="C",
-    )
+def _build_dataset_dict(spg_ds: list[Any]) -> SpglibDataset:
     letters = "abcdefghijklmnopqrstuvwxyzABCDEFGHIJKLMNOPQRSTUVWXYZ"
-    dataset["wyckoffs"] = [letters[x] for x in dataset["wyckoffs"]]
-    dataset["site_symmetry_symbols"] = [
-        s.strip() for s in dataset["site_symmetry_symbols"]
-    ]
-    dataset["crystallographic_orbits"] = np.array(
-        dataset["crystallographic_orbits"],
-        dtype="intc",
-    )
-    dataset["equivalent_atoms"] = np.array(dataset["equivalent_atoms"], dtype="intc")
-    dataset["primitive_lattice"] = np.array(
-        np.transpose(dataset["primitive_lattice"]),
-        dtype="double",
-        order="C",
-    )
-    dataset["mapping_to_primitive"] = np.array(
-        dataset["mapping_to_primitive"],
-        dtype="intc",
-    )
-    dataset["std_lattice"] = np.array(
-        np.transpose(dataset["std_lattice"]),
-        dtype="double",
-        order="C",
-    )
-    dataset["std_types"] = np.array(dataset["std_types"], dtype="intc")
-    dataset["std_positions"] = np.array(
-        dataset["std_positions"],
-        dtype="double",
-        order="C",
-    )
-    dataset["std_rotation_matrix"] = np.array(
-        dataset["std_rotation_matrix"],
-        dtype="double",
-        order="C",
-    )
-    dataset["std_mapping_to_primitive"] = np.array(
-        dataset["std_mapping_to_primitive"],
-        dtype="intc",
+
+    dataset = SpglibDataset(
+        number=spg_ds[0],
+        hall_number=spg_ds[1],
+        international=spg_ds[2].strip(),
+        hall=spg_ds[3].strip(),
+        choice=spg_ds[4].strip(),
+        transformation_matrix=np.array(
+            spg_ds[5],
+            dtype="double",
+            order="C",
+        ),
+        origin_shift=np.array(spg_ds[6], dtype="double"),
+        rotations=np.array(spg_ds[7], dtype="intc", order="C"),
+        translations=np.array(spg_ds[8], dtype="double", order="C"),
+        wyckoffs=[letters[x] for x in spg_ds[9]],
+        site_symmetry_symbols=[s.strip() for s in spg_ds[10]],
+        crystallographic_orbits=np.array(
+            spg_ds[11],
+            dtype="intc",
+        ),
+        equivalent_atoms=np.array(spg_ds[12], dtype="intc"),
+        primitive_lattice=np.array(
+            np.transpose(spg_ds[13]),
+            dtype="double",
+            order="C",
+        ),
+        mapping_to_primitive=np.array(
+            spg_ds[14],
+            dtype="intc",
+        ),
+        std_lattice=np.array(
+            np.transpose(spg_ds[15]),
+            dtype="double",
+            order="C",
+        ),
+        std_types=np.array(spg_ds[16], dtype="intc"),
+        std_positions=np.array(spg_ds[17], dtype="double", order="C"),
+        std_rotation_matrix=np.array(
+            spg_ds[18],
+            dtype="double",
+            order="C",
+        ),
+        std_mapping_to_primitive=np.array(
+            spg_ds[19],
+            dtype="intc",
+        ),
+        pointgroup=spg_ds[20].strip(),
     )
-    dataset["pointgroup"] = dataset["pointgroup"].strip()
     return dataset
 
 
 def get_symmetry_dataset(
-    cell,
-    symprec=1e-5,
-    angle_tolerance=-1.0,
-    hall_number=0,
-) -> dict | None:
+    cell: Cell,
+    symprec: float = 1e-5,
+    angle_tolerance: float = -1.0,
+    hall_number: int = 0,
+) -> SpglibDataset | None:
     """Search symmetry dataset from an input cell.
 
     Parameters
@@ -549,7 +865,7 @@ def get_symmetry_dataset(
         Without specifying this
         option (i.e., in the case of ``hall_number=0``), always the first one
         (the smallest serial number corresponding to the space-group-type in
-        [list of space groups (Seto's web site)](https://yseto.net/?page_id=29%3E))
+        [list of space groups (Seto's web site)](https://yseto.net/en/sg/sg1))
         among possible choices and settings is chosen as default. This
         argument is useful when the other choice (or setting) is expected to
         be hooked.
@@ -565,139 +881,16 @@ def get_symmetry_dataset(
 
     Returns
     -------
-    dataset: dict
+    dataset: :class:`SpglibDataset` | None
         If it fails, None is returned. Otherwise a dictionary is returned.
         More details are found at :ref:`spglib-dataset`.
 
-        - number : int
-            International space group number.
-        - international : str
-            International symbol.
-        - hall : str
-            Hall symbol.
-        - choice : str
-            Centring, origin, basis vector setting.
-        - hall_number: int
-            Hall number. This number is used in
-            :func:`get_symmetry_from_database` and
-            :func:`get_spacegroup_type`.
-        - transformation_matrix : ndarray
-            shape=(3, 3), order='C', dtype='double'
-
-            Transformation matrix from input lattice to standardized lattice:
-
-                .. code-block::
-
-                    L^original = L^standardized * Tmat.
-
-            See the detail at :ref:`dataset_origin_shift_and_transformation`.
-
-        - origin shift : ndarray
-            shape=(3,), dtype='double'
-
-            Origin shift from standardized to input origin.
-            See the detail at :ref:`dataset_origin_shift_and_transformation`.
-        - rotations : ndarray
-            shape=(n_operations, 3, 3), order='C', dtype='intc'
-
-            Matrix (rotation) parts of space group operations. Space group
-            operations are obtained by
-
-            .. code-block:: python
-
-                [(r,t) for r, t in zip(rotations, translations)]
-
-            See also :func:`get_symmetry`.
-        - translations : ndarray
-            shape=(n_operations, 3), order='C', dtype='double'
-
-            Vector (translation) parts of space group operations. Space group
-            operations are obtained by
-
-            .. code-block:: python
-
-                [(r,t) for r, t in zip(rotations, translations)]
-
-            See also :func:`get_symmetry`.
-        - wyckoffs : list[str]
-            Wyckoff letters corresponding to the space group type.
-        - site_symmetry_symbols : list[str]
-            Site symmetry symbols corresponding to the space group type.
-        - equivalent_atoms : ndarray
-            shape=(n_atoms,), dtype='intc'
-
-            Symmetrically equivalent atoms, where 'symmetrically' means found
-            symmetry operations. In spglib, symmetry operations are given for
-            the input cell. When a non-primitive cell is inputted and the
-            lattice made by the non-primitive basis vectors breaks its point
-            group, the found symmetry operations may not correspond to the
-            crystallographic space group type.
-        - crystallographic_orbits : ndarray
-            shape=(n_atoms,), dtype='intc'
-
-            Symmetrically equivalent atoms, where 'symmetrically' means the
-            space group operations corresponding to the space group type. This
-            is very similar to ``equivalent_atoms``. See the difference
-            explained in ``equivalent_atoms``
-
-        - Primitive cell :
-            - primitive_lattice : ndarray
-                shape=(3, 3), order='C', dtype='double'
-
-                Basis vectors a, b, c of a primitive cell in row vectors. This
-                is the primitive cell found inside spglib before applying
-                standardization. Therefore, the values are distorted with
-                respect to found space group type.
-            - mapping_to_primitive : ndarray
-                shape=(n_atoms), dtype='intc'
-
-                Atom index mapping from original cell to the primitive cell of
-                ``primitive_lattice``.
-        - Idealized standardized unit cell :
-            - std_lattice : ndarray
-                shape=(3, 3), order='C', dtype='double'
-
-                Basis vectors a, b, c of a standardized cell in row vectors.
-            - std_positions : ndarray
-                shape=(n_atoms, 3), order='C', dtype='double'
-
-                Positions of atoms in the standardized cell in fractional
-                coordinates.
-            - std_types : ndarray
-                shape=(n_atoms,), dtype='intc'
-
-                Identity numbers of atoms in the standarzied cell.
-        - std_rotation_matrix : ndarray
-            shape=(3, 3), order='C', dtype='double'
-
-            Rigid rotation matrix to rotate from standardized basis vectors to
-            idealized standardized basis vectors. Orthonormalized.
-
-            .. code-block::
-
-                L^idealized = R * L^standardized.
-
-            See the detail at :ref:`dataset_idealized_cell`.
-        - std_mapping_to_primitive :
-            dtype='intc'
-
-            ``std_positions`` index mapping to those of atoms of the primitive
-            cell in the standardized cell.
-        - pointgroup : str
-            Pointgroup symbol in Hermann-Mauguin notation.
-
-    Notes
-    -----
-    .. versionadded:: 1.9.4
-        The member 'choice' is added.
     """
     _set_no_error()
 
     lattice, positions, numbers, _ = _expand_cell(cell)
-    if lattice is None:
-        return None
 
-    spg_ds = spg.dataset(
+    spg_ds = _spglib.dataset(
         lattice,
         positions,
         numbers,
@@ -710,19 +903,18 @@ def get_symmetry_dataset(
         return None
 
     dataset = _build_dataset_dict(spg_ds)
-    _set_error_message()
     return dataset
 
 
-def get_symmetry_layerdataset(cell, aperiodic_dir=2, symprec=1e-5):
+def get_symmetry_layerdataset(
+    cell: Cell, aperiodic_dir: int = 2, symprec: float = 1e-5
+) -> SpglibDataset | None:
     """TODO: Add comments."""
     _set_no_error()
 
     lattice, positions, numbers, _ = _expand_cell(cell)
-    if lattice is None:
-        return None
 
-    spg_ds = spg.layerdataset(
+    spg_ds = _spglib.layer_dataset(
         lattice,
         positions,
         numbers,
@@ -735,21 +927,18 @@ def get_symmetry_layerdataset(cell, aperiodic_dir=2, symprec=1e-5):
 
     dataset = _build_dataset_dict(spg_ds)
 
-    _set_error_message()
     return dataset
 
 
 def get_magnetic_symmetry_dataset(
-    cell,
-    is_axial=None,
-    symprec=1e-5,
-    angle_tolerance=-1.0,
-    mag_symprec=-1.0,
-) -> dict | None:
+    cell: Cell,
+    is_axial: bool | None = None,
+    symprec: float = 1e-5,
+    angle_tolerance: float = -1.0,
+    mag_symprec: float = -1.0,
+) -> SpglibMagneticDataset | None:
     """Search magnetic symmetry dataset from an input cell. If it fails, return None.
 
-    The description of its keys is given at :ref:`magnetic_spglib_dataset`.
-
     Parameters
     ----------
     cell, is_axial, symprec, angle_tolerance, mag_symprec:
@@ -757,70 +946,7 @@ def get_magnetic_symmetry_dataset(
 
     Returns
     -------
-    dataset : dict or None
-        Dictionary keys are as follows:
-
-        Magnetic space-group type
-            - uni_number: int
-                UNI number between 1 to 1651
-            - msg_type: int
-                Magnetic space groups (MSG) is classified by its family space
-                group (FSG) and maximal space subgroup (XSG). FSG is a non-magnetic
-                space group obtained by ignoring time-reversal term in MSG. XSG is
-                a space group obtained by picking out non time-reversal operations
-                in MSG.
-
-                - msg_type==1 (type-I):
-                    MSG, XSG, FSG are all isomorphic.
-                - msg_type==2 (type-II):
-                    XSG and FSG are isomorphic, and MSG is generated from XSG and pure time reversal operations.
-                - msg_type==3 (type-III):
-                    XSG is a proper subgroup of MSG with isomorphic translational subgroups.
-                - msg_type==4 (type-IV):
-                    XSG is a proper subgroup of MSG with isomorphic point group.
-
-            - hall_number: int
-                For type-I, II, III, Hall number of FSG; for type-IV, that of XSG
-            - tensor_rank: int
-
-        Magnetic symmetry operations
-            - n_operations: int
-            - rotations: array, (n_operations, 3, 3)
-                Rotation (matrix) parts of symmetry operations
-            - translations: array, (n_operations, 3)
-                Translation (vector) parts of symmetry operations
-            - time_reversals: array, (n_operations, )
-                Time reversal part of magnetic symmetry operations.
-                True indicates time reversal operation, and False indicates
-                an ordinary operation.
-
-        Equivalent atoms
-            - n_atoms: int
-            - equivalent_atoms: array
-                See the docstring of get_symmetry_dataset
-
-        Transformation to standardized setting
-            - transformation_matrix: array, (3, 3)
-                Transformation matrix from input lattice to standardized
-            - origin_shift: array, (3, )
-                Origin shift from standardized to input origin
-
-        Standardized crystal structure
-            - n_std_atoms: int
-                Number of atoms in standardized unit cell
-            - std_lattice: array, (3, 3)
-                Row-wise lattice vectors
-            - std_types: array, (n_std_atoms, )
-            - std_positions: array, (n_std_atoms, 3)
-            - std_tensors: array
-                (n_std_atoms, ) for collinear magnetic moments.
-                (n_std_atoms, 3) for vector non-collinear magnetic moments.
-            - std_rotation_matrix
-                Rigid rotation matrix to rotate from standardized basis
-                vectors to idealized standardized basis vectors
-
-        Intermediate data in symmetry search
-            - primitive_lattice: array, (3, 3)
+    dataset : :class:`SpglibMagneticDataset` or None
 
     Notes
     -----
@@ -830,8 +956,6 @@ def get_magnetic_symmetry_dataset(
     _set_no_error()
 
     lattice, positions, numbers, magmoms = _expand_cell(cell)
-    if lattice is None:
-        return None
 
     tensor_rank = magmoms.ndim - 1
 
@@ -842,7 +966,7 @@ def get_magnetic_symmetry_dataset(
         elif tensor_rank == 1:
             is_axial = True  # Non-collinear spin
 
-    spg_ds = spg.magnetic_dataset(
+    spg_ds = _spglib.magnetic_dataset(
         lattice,
         positions,
         numbers,
@@ -857,83 +981,45 @@ def get_magnetic_symmetry_dataset(
         _set_error_message()
         return None
 
-    keys = (
+    tensor_rank = spg_ds[3]
+    std_tensors = np.array(spg_ds[16], dtype="double", order="C")
+    if tensor_rank == 1:
+        std_tensors = std_tensors.reshape(-1, 3)
+
+    dataset = SpglibMagneticDataset(
         # Magnetic space-group type
-        "uni_number",
-        "msg_type",
-        "hall_number",
-        "tensor_rank",
+        uni_number=spg_ds[0],
+        msg_type=spg_ds[1],
+        hall_number=spg_ds[2],
+        tensor_rank=tensor_rank,
         # Magnetic symmetry operations
-        "n_operations",
-        "rotations",
-        "translations",
-        "time_reversals",
+        n_operations=spg_ds[4],
+        rotations=np.array(spg_ds[5], dtype="intc", order="C"),
+        translations=np.array(spg_ds[6], dtype="double", order="C"),
+        time_reversals=np.array(spg_ds[7], dtype="intc"),
         # Equivalent atoms
-        "n_atoms",
-        "equivalent_atoms",
+        n_atoms=spg_ds[8],
+        equivalent_atoms=np.array(spg_ds[9], dtype="intc"),
         # Transformation to standardized setting
-        "transformation_matrix",
-        "origin_shift",
+        transformation_matrix=np.array(spg_ds[10], dtype="double", order="C"),
+        origin_shift=np.array(spg_ds[11], dtype="double"),
         # Standardized crystal structure
-        "n_std_atoms",
-        "std_lattice",
-        "std_types",
-        "std_positions",
-        "std_tensors",
-        "std_rotation_matrix",
+        n_std_atoms=spg_ds[12],
+        std_lattice=np.array(np.transpose(spg_ds[13]), dtype="double", order="C"),
+        std_types=np.array(spg_ds[14], dtype="intc"),
+        std_positions=np.array(spg_ds[15], dtype="double", order="C"),
+        std_tensors=std_tensors,
+        std_rotation_matrix=np.array(spg_ds[17], dtype="double", order="C"),
         # Intermediate datum in symmetry search
-        "primitive_lattice",
-    )
-    dataset = {}
-    for key, data in zip(keys, spg_ds):
-        dataset[key] = data
-    dataset["rotations"] = np.array(dataset["rotations"], dtype="intc", order="C")
-    dataset["translations"] = np.array(
-        dataset["translations"],
-        dtype="double",
-        order="C",
-    )
-    dataset["time_reversals"] = (
-        np.array(dataset["time_reversals"], dtype="intc", order="C") == 1
-    )
-    dataset["equivalent_atoms"] = np.array(dataset["equivalent_atoms"], dtype="intc")
-    dataset["transformation_matrix"] = np.array(
-        dataset["transformation_matrix"],
-        dtype="double",
-        order="C",
-    )
-    dataset["origin_shift"] = np.array(dataset["origin_shift"], dtype="double")
-    dataset["std_lattice"] = np.array(
-        np.transpose(dataset["std_lattice"]),
-        dtype="double",
-        order="C",
-    )
-    dataset["std_types"] = np.array(dataset["std_types"], dtype="intc")
-    dataset["std_positions"] = np.array(
-        dataset["std_positions"],
-        dtype="double",
-        order="C",
-    )
-    dataset["std_rotation_matrix"] = np.array(
-        dataset["std_rotation_matrix"],
-        dtype="double",
-        order="C",
-    )
-    dataset["primitive_lattice"] = np.array(
-        np.transpose(dataset["primitive_lattice"]),
-        dtype="double",
-        order="C",
+        primitive_lattice=np.array(np.transpose(spg_ds[18]), dtype="double", order="C"),
     )
 
-    dataset["std_tensors"] = np.array(dataset["std_tensors"], dtype="double", order="C")
-    if tensor_rank == 1:
-        dataset["std_tensors"] = dataset["std_tensors"].reshape(-1, 3)
-
-    _set_error_message()
     return dataset
 
 
-def get_layergroup(cell, aperiodic_dir=2, symprec=1e-5):
+def get_layergroup(
+    cell: Cell, aperiodic_dir: int = 2, symprec: float = 1e-5
+) -> SpglibDataset | None:
     """Return layer group in ....
 
     If it fails, None is returned.
@@ -950,16 +1036,18 @@ def get_layergroup(cell, aperiodic_dir=2, symprec=1e-5):
 
 
 def get_spacegroup(
-    cell,
-    symprec=1e-5,
-    angle_tolerance=-1.0,
-    symbol_type=0,
+    cell: Cell,
+    symprec: float = 1e-5,
+    angle_tolerance: float = -1.0,
+    symbol_type: int = 0,
 ) -> str | None:
     """Return space group in international table symbol and number as a string.
 
     With ``symbol_type=1``, Schoenflies symbol is given instead of international symbol.
 
-    If it fails, None is returned.
+    :rtype: str | None
+    :return:
+        If it fails, None is returned.
     """
     _set_no_error()
 
@@ -970,16 +1058,20 @@ def get_spacegroup(
     )
 
     if dataset is None:
+        _set_error_message()
+        return None
+
+    spg_type = get_spacegroup_type(dataset.hall_number)
+    if spg_type is None:
         return None
 
-    spg_type = get_spacegroup_type(dataset["hall_number"])
     if symbol_type == 1:
-        return "%s (%d)" % (spg_type["schoenflies"], dataset["number"])
+        return "%s (%d)" % (spg_type.schoenflies, dataset.number)
     else:
-        return "%s (%d)" % (spg_type["international_short"], dataset["number"])
+        return "%s (%d)" % (spg_type.international_short, dataset.number)
 
 
-def get_spacegroup_type(hall_number) -> dict | None:
+def get_spacegroup_type(hall_number: int) -> SpaceGroupType | None:
     """Translate Hall number to space group type information. If it fails, return None.
 
     This function allows to directly access to the space-group-type database
@@ -988,97 +1080,48 @@ def get_spacegroup_type(hall_number) -> dict | None:
     The definition of ``hall_number`` is found at
     :ref:`dataset_spg_get_dataset_spacegroup_type`.
 
-    Parameters
-    ----------
-    hall_number : int
-        Hall symbol ID.
+    :param hall_number: Serial number for Hall symbol
+    :return: :class:`SpaceGroupType` or None
 
-    Returns
-    -------
-    spacegroup_type: dict or None
-        Dictionary keys are as follows:
-
-        - number : int
-            International space group number
-        - international_short : str
-            International short symbol.
-            Equivalent to ``dataset['international']`` of :func:`get_symmetry_dataset`.
-        - international_full : str
-            International full symbol.
-        - international : str
-            International symbol.
-        - schoenflies : str
-            Schoenflies symbol.
-        - hall_number : int
-            Hall symbol ID number.
-        - hall_symbol : str
-            Hall symbol.
-            Equivalent to ``dataset['hall']`` of `get_symmetry_dataset`,
-        - choice : str
-            Centring, origin, basis vector setting.
-        - pointgroup_international :
-            International symbol of crystallographic point group.
-            Equivalent to ``dataset['pointgroup_symbol']`` of
-            :func:`get_symmetry_dataset`.
-        - pointgroup_schoenflies :
-            Schoenflies symbol of crystallographic point group.
-        - arithmetic_crystal_class_number : int
-            Arithmetic crystal class number
-        - arithmetic_crystal_class_symbol : str
-            Arithmetic crystal class symbol.
-
-    Notes
-    -----
     .. versionadded:: 1.9.4
-
-    .. versionchanged:: 2.0
-        ``hall_number`` member is added.
-
     """
     _set_no_error()
 
-    keys = (
-        "number",
-        "international_short",
-        "international_full",
-        "international",
-        "schoenflies",
-        "hall_number",
-        "hall_symbol",
-        "choice",
-        "pointgroup_international",
-        "pointgroup_schoenflies",
-        "arithmetic_crystal_class_number",
-        "arithmetic_crystal_class_symbol",
-    )
-    spg_type_list = spg.spacegroup_type(hall_number)
-    _set_error_message()
+    spg_type_list = _spglib.spacegroup_type(hall_number)
 
     if spg_type_list is not None:
-        spg_type = dict(zip(keys, spg_type_list))
-        for key in spg_type:
-            if key not in ("number", "hall_number", "arithmetic_crystal_class_number"):
-                spg_type[key] = spg_type[key].strip()
+        spg_type = SpaceGroupType(
+            number=spg_type_list[0],
+            international_short=spg_type_list[1].strip(),
+            international_full=spg_type_list[2].strip(),
+            international=spg_type_list[3].strip(),
+            schoenflies=spg_type_list[4].strip(),
+            hall_number=spg_type_list[5],
+            hall_symbol=spg_type_list[6].strip(),
+            choice=spg_type_list[7].strip(),
+            pointgroup_international=spg_type_list[8].strip(),
+            pointgroup_schoenflies=spg_type_list[9].strip(),
+            arithmetic_crystal_class_number=spg_type_list[10],
+            arithmetic_crystal_class_symbol=spg_type_list[11].strip(),
+        )
         return spg_type
     else:
+        _set_error_message()
         return None
 
 
 def get_spacegroup_type_from_symmetry(
-    rotations,
-    translations,
-    lattice=None,
-    symprec=1e-5,
-) -> dict | None:
+    rotations: ArrayLike[np.intc],
+    translations: ArrayLike[np.double],
+    lattice: ArrayLike[np.double] | None = None,
+    symprec: float = 1e-5,
+) -> SpaceGroupType | None:
     """Return space-group type information from symmetry operations.
 
-    See also :func:`get_spacegroup_type` for space-group type information.
-
     This is expected to work well for the set of symmetry operations whose
-    distortion is small. The aim of making this feature is to find space-group-type
-    for the set of symmetry operations given by the other source than spglib. The
-    parameter ``lattice`` is used as the distance measure for ``symprec``. If this
-    is not given, the cubic basis vector whose lengths are one is used.
+    distortion is small. The aim of making this feature is to find
+    space-group-type for the set of symmetry operations given by the other
+    source than spglib.
 
     Parameters
     ----------
@@ -1089,42 +1132,18 @@ def get_spacegroup_type_from_symmetry(
         Vector parts of space group operations.
         shape=(n_operations, 3), order='C', dtype='double'
     lattice : array_like, optional
-        Basis vectors a, b, c given in row vectors. This is used as the measure of
-        distance. Default is None, which gives unit matrix.
+        Basis vectors a, b, c given in row vectors. Default is None, which gives
+        unit matrix. This should be the same as that used to find ``rotations``
+        and ``translations``. If it is unknown, the cubic basis vector may be a
+        possible choice unless the ``rotations`` and ``translations`` were
+        obtained for an unusual (very oblique) choice of basis vectors.
         shape=(3, 3), order='C', dtype='double'
     symprec: float
         See :func:`get_symmetry`.
 
     Returns
     -------
-    spacegroup_type : dict or None
-        If it fails, None is returned. Otherwise a dictionary is returned.
-        Dictionary keys are as follows:
-
-        - number : int
-            International space group number
-        - international_short : str
-            International short symbol.
-        - international_full : str
-            International full symbol.
-        - international : str
-            International symbol.
-        - schoenflies : str
-            Schoenflies symbol.
-        - hall_number : int
-            Hall symbol ID number.
-        - hall_symbol : str
-            Hall symbol.
-        - choice : str
-            Centring, origin, basis vector setting.
-        - pointgroup_international :
-            International symbol of crystallographic point group.
-        - pointgroup_schoenflies :
-            Schoenflies symbol of crystallographic point group.
-        - arithmetic_crystal_class_number : int
-            Arithmetic crystal class number
-        - arithmetic_crystal_class_symbol : str
-            Arithmetic crystal class symbol.
+    spacegroup_type : :class:`SpaceGroupType` or None
 
     Notes
     -----
@@ -1138,39 +1157,33 @@ def get_spacegroup_type_from_symmetry(
     if lattice is None:
         _lattice = np.eye(3, dtype="double", order="C")
     else:
-        _lattice = np.array(lattice, dtype="double", order="C")
+        _lattice = np.array(np.transpose(lattice), dtype="double", order="C")
 
     _set_no_error()
 
-    keys = (
-        "number",
-        "international_short",
-        "international_full",
-        "international",
-        "schoenflies",
-        "hall_number",
-        "hall_symbol",
-        "choice",
-        "pointgroup_international",
-        "pointgroup_schoenflies",
-        "arithmetic_crystal_class_number",
-        "arithmetic_crystal_class_symbol",
-    )
-
-    spg_type_list = spg.spacegroup_type_from_symmetry(r, t, _lattice, symprec)
-    _set_error_message()
-
+    spg_type_list = _spglib.spacegroup_type_from_symmetry(r, t, _lattice, symprec)
     if spg_type_list is not None:
-        spg_type = dict(zip(keys, spg_type_list))
-        for key in spg_type:
-            if key not in ("number", "hall_number", "arithmetic_crystal_class_number"):
-                spg_type[key] = spg_type[key].strip()
+        spg_type = SpaceGroupType(
+            number=spg_type_list[0],
+            international_short=spg_type_list[1].strip(),
+            international_full=spg_type_list[2].strip(),
+            international=spg_type_list[3].strip(),
+            schoenflies=spg_type_list[4].strip(),
+            hall_number=spg_type_list[5],
+            hall_symbol=spg_type_list[6].strip(),
+            choice=spg_type_list[7].strip(),
+            pointgroup_international=spg_type_list[8].strip(),
+            pointgroup_schoenflies=spg_type_list[9].strip(),
+            arithmetic_crystal_class_number=spg_type_list[10],
+            arithmetic_crystal_class_symbol=spg_type_list[11].strip(),
+        )
         return spg_type
     else:
+        _set_error_message()
         return None
 
 
-def get_magnetic_spacegroup_type(uni_number) -> dict | None:
+def get_magnetic_spacegroup_type(uni_number: int) -> MagneticSpaceGroupType | None:
     """Translate UNI number to magnetic space group type information.
 
     If fails, return None.
@@ -1182,15 +1195,7 @@ def get_magnetic_spacegroup_type(uni_number) -> dict | None:
 
     Returns
     -------
-    magnetic_spacegroup_type: dict
-        See :ref:`api_get_magnetic_spacegroup_type` for these descriptions.
-
-        - uni_number
-        - litvin_number
-        - bns_number
-        - og_number
-        - number
-        - type
+    magnetic_spacegroup_type: :class:`MagneticSpaceGroupType` | None
 
     Notes
     -----
@@ -1199,28 +1204,76 @@ def get_magnetic_spacegroup_type(uni_number) -> dict | None:
     """
     _set_no_error()
 
-    keys = (
-        "uni_number",
-        "litvin_number",
-        "bns_number",
-        "og_number",
-        "number",
-        "type",
+    msg_type_list = _spglib.magnetic_spacegroup_type(uni_number)
+
+    if msg_type_list is not None:
+        msg_type = MagneticSpaceGroupType(
+            uni_number=msg_type_list[0],
+            litvin_number=msg_type_list[1],
+            bns_number=msg_type_list[2].strip(),
+            og_number=msg_type_list[3].strip(),
+            number=msg_type_list[4],
+            type=msg_type_list[5],
+        )
+        return msg_type
+    else:
+        _set_error_message()
+        return None
+
+
+def get_magnetic_spacegroup_type_from_symmetry(
+    rotations: ArrayLike[np.intc],
+    translations: ArrayLike[np.double],
+    time_reversals: ArrayLike[np.intc],
+    lattice: ArrayLike[np.double] | None = None,
+    symprec: float = 1e-5,
+) -> MagneticSpaceGroupType | None:
+    """Return magnetic space-group type information from symmetry operations.
+
+    Parameters
+    ----------
+    rotations, translations, time_reversals:
+        See returns of :func:`get_magnetic_symmetry`.
+    lattice : (Optional) array_like (3, 3)
+        Basis vectors a, b, c given in row vectors. This is used as the measure of
+        distance. Default is None, which gives unit matrix.
+    symprec: float
+        See :func:`get_symmetry`.
+
+    Returns
+    -------
+    magnetic_spacegroup_type: :class:`MagneticSpaceGroupType` | None
+
+    """
+    rots = np.array(rotations, dtype="intc", order="C")
+    trans = np.array(translations, dtype="double", order="C")
+    timerev = np.array(time_reversals, dtype="intc", order="C")
+    if lattice is None:
+        latt = np.eye(3, dtype="double", order="C")
+    else:
+        latt = np.array(lattice, dtype="double", order="C")
+
+    _set_no_error()
+    msg_type_list = _spglib.magnetic_spacegroup_type_from_symmetry(
+        rots, trans, timerev, latt, symprec
     )
-    msg_type_list = spg.magnetic_spacegroup_type(uni_number)
-    _set_error_message()
 
     if msg_type_list is not None:
-        msg_type = dict(zip(keys, msg_type_list))
-        for key in msg_type:
-            if key not in ["uni_number", "litvin_number", "number", "type"]:
-                msg_type[key] = msg_type[key].strip()
+        msg_type = MagneticSpaceGroupType(
+            uni_number=msg_type_list[0],
+            litvin_number=msg_type_list[1],
+            bns_number=msg_type_list[2].strip(),
+            og_number=msg_type_list[3].strip(),
+            number=msg_type_list[4],
+            type=msg_type_list[5],
+        )
         return msg_type
     else:
+        _set_error_message()
         return None
 
 
-def get_pointgroup(rotations):
+def get_pointgroup(rotations: ArrayLike[np.intc]) -> tuple[str, int, np.ndarray] | None:
     """Return point group in international table symbol and number.
 
     The symbols are mapped to the numbers as follows:
@@ -1261,18 +1314,18 @@ def get_pointgroup(rotations):
     _set_no_error()
 
     # (symbol, pointgroup_number, transformation_matrix)
-    pointgroup = spg.pointgroup(np.array(rotations, dtype="intc", order="C"))
+    pointgroup = _spglib.pointgroup(np.array(rotations, dtype="intc", order="C"))
     _set_error_message()
     return pointgroup
 
 
 def standardize_cell(
-    cell,
-    to_primitive=False,
-    no_idealize=False,
-    symprec=1e-5,
-    angle_tolerance=-1.0,
-):
+    cell: Cell,
+    to_primitive: bool = False,
+    no_idealize: bool = False,
+    symprec: float = 1e-5,
+    angle_tolerance: float = -1.0,
+) -> Cell | None:
     """Return standardized cell. When the search failed, ``None`` is returned.
 
     Parameters
@@ -1299,12 +1352,11 @@ def standardize_cell(
     About the default choice of the setting, see the documentation of ``hall_number``
     argument of :func:`get_symmetry_dataset`. More detailed explanation is
     shown in the spglib (C-API) document.
+
     """
     _set_no_error()
 
     lattice, _positions, _numbers, _ = _expand_cell(cell)
-    if lattice is None:
-        return None
 
     # Atomic positions have to be specified by scaled positions for spglib.
     num_atom = len(_positions)
@@ -1312,7 +1364,7 @@ def standardize_cell(
     positions[:num_atom] = _positions
     numbers = np.zeros(num_atom * 4, dtype="intc")
     numbers[:num_atom] = _numbers
-    num_atom_std = spg.standardize_cell(
+    num_atom_std = _spglib.standardize_cell(
         lattice,
         positions,
         numbers,
@@ -1322,7 +1374,6 @@ def standardize_cell(
         symprec,
         angle_tolerance,
     )
-    _set_error_message()
 
     if num_atom_std > 0:
         return (
@@ -1331,10 +1382,13 @@ def standardize_cell(
             np.array(numbers[:num_atom_std], dtype="intc"),
         )
     else:
+        _set_error_message()
         return None
 
 
-def refine_cell(cell, symprec=1e-5, angle_tolerance=-1.0):
+def refine_cell(
+    cell: Cell, symprec: float = 1e-5, angle_tolerance: float = -1.0
+) -> Cell | None:
     """Return refined cell. When the search failed, ``None`` is returned.
 
     The standardized unit cell is returned by a tuple of
@@ -1346,12 +1400,11 @@ def refine_cell(cell, symprec=1e-5, angle_tolerance=-1.0):
 
     The detailed control of standardization of unit cell can be done using
     :func:`standardize_cell`.
+
     """
     _set_no_error()
 
     lattice, _positions, _numbers, _ = _expand_cell(cell)
-    if lattice is None:
-        return None
 
     # Atomic positions have to be specified by scaled positions for spglib.
     num_atom = len(_positions)
@@ -1359,7 +1412,7 @@ def refine_cell(cell, symprec=1e-5, angle_tolerance=-1.0):
     positions[:num_atom] = _positions
     numbers = np.zeros(num_atom * 4, dtype="intc")
     numbers[:num_atom] = _numbers
-    num_atom_std = spg.refine_cell(
+    num_atom_std = _spglib.refine_cell(
         lattice,
         positions,
         numbers,
@@ -1367,7 +1420,6 @@ def refine_cell(cell, symprec=1e-5, angle_tolerance=-1.0):
         symprec,
         angle_tolerance,
     )
-    _set_error_message()
 
     if num_atom_std > 0:
         return (
@@ -1376,10 +1428,13 @@ def refine_cell(cell, symprec=1e-5, angle_tolerance=-1.0):
             np.array(numbers[:num_atom_std], dtype="intc"),
         )
     else:
+        _set_error_message()
         return None
 
 
-def find_primitive(cell, symprec=1e-5, angle_tolerance=-1.0):
+def find_primitive(
+    cell: Cell, symprec: float = 1e-5, angle_tolerance: float = -1.0
+) -> Cell | None:
     """Primitive cell is searched in the input cell. If it fails, ``None`` is returned.
 
     The primitive cell is returned by a tuple of (lattice, positions, numbers).
@@ -1390,15 +1445,15 @@ def find_primitive(cell, symprec=1e-5, angle_tolerance=-1.0):
 
     The detailed control of standardization of unit cell can be done using
     :func:`standardize_cell`.
+
     """
     _set_no_error()
 
     lattice, positions, numbers, _ = _expand_cell(cell)
-    if lattice is None:
-        return None
 
-    num_atom_prim = spg.primitive(lattice, positions, numbers, symprec, angle_tolerance)
-    _set_error_message()
+    num_atom_prim = _spglib.primitive(
+        lattice, positions, numbers, symprec, angle_tolerance
+    )
 
     if num_atom_prim > 0:
         return (
@@ -1407,10 +1462,11 @@ def find_primitive(cell, symprec=1e-5, angle_tolerance=-1.0):
             np.array(numbers[:num_atom_prim], dtype="intc"),
         )
     else:
+        _set_error_message()
         return None
 
 
-def get_symmetry_from_database(hall_number) -> dict | None:
+def get_symmetry_from_database(hall_number: int) -> dict[str, Any] | None:
     """Return symmetry operations corresponding to a Hall symbol. If fails, return None.
 
     Parameters
@@ -1427,15 +1483,16 @@ def get_symmetry_from_database(hall_number) -> dict | None:
             Rotation parts of symmetry operations corresponding to ``hall_number``.
         - translations
             Translation parts of symmetry operations corresponding to ``hall_number``.
+
     """
     _set_no_error()
 
     rotations = np.zeros((192, 3, 3), dtype="intc")
     translations = np.zeros((192, 3), dtype="double")
-    num_sym = spg.symmetry_from_database(rotations, translations, hall_number)
-    _set_error_message()
+    num_sym = _spglib.symmetry_from_database(rotations, translations, hall_number)
 
     if num_sym is None:
+        _set_error_message()
         return None
     else:
         return {
@@ -1444,7 +1501,9 @@ def get_symmetry_from_database(hall_number) -> dict | None:
         }
 
 
-def get_magnetic_symmetry_from_database(uni_number, hall_number=0) -> dict | None:
+def get_magnetic_symmetry_from_database(
+    uni_number: int, hall_number: int = 0
+) -> dict[str, Any] | None:
     """Return magnetic symmetry operations from UNI number between 1 and 1651.
 
     If fails, return None.
@@ -1469,22 +1528,23 @@ def get_magnetic_symmetry_from_database(uni_number, hall_number=0) -> dict | Non
     Notes
     -----
     .. versionadded:: 2.0
+
     """
     _set_no_error()
 
     rotations = np.zeros((384, 3, 3), dtype="intc")
     translations = np.zeros((384, 3), dtype="double")
     time_reversals = np.zeros(384, dtype="intc")
-    num_sym = spg.magnetic_symmetry_from_database(
+    num_sym = _spglib.magnetic_symmetry_from_database(
         rotations,
         translations,
         time_reversals,
         uni_number,
         hall_number,
     )
-    _set_error_message()
 
     if num_sym is None:
+        _set_error_message()
         return None
     else:
         return {
@@ -1501,24 +1561,26 @@ def get_magnetic_symmetry_from_database(uni_number, hall_number=0) -> dict | Non
 ############
 # k-points #
 ############
-def get_grid_point_from_address(grid_address, mesh):
+def get_grid_point_from_address(
+    grid_address: ArrayLike[np.intc], mesh: ArrayLike[np.intc]
+) -> int | None:
     """Return grid point index by translating grid address."""
     _set_no_error()
 
-    return spg.grid_point_from_address(
+    return _spglib.grid_point_from_address(
         np.array(grid_address, dtype="intc"),
         np.array(mesh, dtype="intc"),
     )
 
 
 def get_ir_reciprocal_mesh(
-    mesh,
-    cell,
-    is_shift=None,
-    is_time_reversal=True,
-    symprec=1e-5,
-    is_dense=False,
-):
+    mesh: ArrayLike[np.intc],
+    cell: Cell,
+    is_shift: ArrayLike[np.intc] | None = None,
+    is_time_reversal: bool = True,
+    symprec: float = 1e-5,
+    is_dense: bool = False,
+) -> tuple[np.ndarray, np.ndarray]:
     """Return k-points mesh and k-point map to the irreducible k-points.
 
     The symmetry is searched from the input cell.
@@ -1567,7 +1629,7 @@ def get_ir_reciprocal_mesh(
     if is_shift is None:
         is_shift = [0, 0, 0]
     if (
-        spg.ir_reciprocal_mesh(
+        _spglib.ir_reciprocal_mesh(
             grid_address,
             grid_mapping_table,
             np.array(mesh, dtype="intc"),
@@ -1582,17 +1644,18 @@ def get_ir_reciprocal_mesh(
     ):
         return grid_mapping_table, grid_address
     else:
+        _set_error_message()
         return None
 
 
 def get_stabilized_reciprocal_mesh(
-    mesh,
-    rotations,
-    is_shift=None,
-    is_time_reversal=True,
-    qpoints=None,
-    is_dense=False,
-):
+    mesh: ArrayLike[np.intc],
+    rotations: ArrayLike[np.intc],
+    is_shift: ArrayLike[np.intc] | None = None,
+    is_time_reversal: bool = True,
+    qpoints: ArrayLike[np.double] | None = None,
+    is_dense: bool = False,
+) -> tuple[np.ndarray, np.ndarray]:
     """Return k-point map to the irreducible k-points and k-point grid points.
 
     The symmetry is searched from the input rotation matrices in real space.
@@ -1647,7 +1710,7 @@ def get_stabilized_reciprocal_mesh(
             qpoints = np.array([qpoints], dtype="double", order="C")
 
     if (
-        spg.stabilized_reciprocal_mesh(
+        _spglib.stabilized_reciprocal_mesh(
             grid_address,
             mapping_table,
             np.array(mesh, dtype="intc"),
@@ -1660,16 +1723,17 @@ def get_stabilized_reciprocal_mesh(
     ):
         return mapping_table, grid_address
     else:
+        _set_error_message()
         return None
 
 
 def get_grid_points_by_rotations(
-    address_orig,
-    reciprocal_rotations,
-    mesh,
-    is_shift=None,
-    is_dense=False,
-):
+    address_orig: ArrayLike[np.intc],
+    reciprocal_rotations: ArrayLike[np.intc],
+    mesh: ArrayLike[np.intc],
+    is_shift: ArrayLike[np.intc] | None = None,
+    is_dense: bool = False,
+) -> np.ndarray:
     """Return grid points obtained after rotating input grid address.
 
     Parameters
@@ -1706,7 +1770,7 @@ def get_grid_points_by_rotations(
         _is_shift = np.array(is_shift, dtype="intc")
 
     rot_grid_points = np.zeros(len(reciprocal_rotations), dtype="uintp")
-    spg.grid_points_by_rotations(
+    _spglib.grid_points_by_rotations(
         rot_grid_points,
         np.array(address_orig, dtype="intc"),
         np.array(reciprocal_rotations, dtype="intc", order="C"),
@@ -1721,13 +1785,13 @@ def get_grid_points_by_rotations(
 
 
 def get_BZ_grid_points_by_rotations(
-    address_orig,
-    reciprocal_rotations,
-    mesh,
-    bz_map,
-    is_shift=None,
-    is_dense=False,
-):
+    address_orig: ArrayLike[np.intc],
+    reciprocal_rotations: ArrayLike[np.intc],
+    mesh: ArrayLike[np.intc],
+    bz_map: ArrayLike[np.uintp],
+    is_shift: ArrayLike[np.intc] | None = None,
+    is_dense: bool = False,
+) -> np.ndarray:
     """Return grid points obtained after rotating input grid address.
 
     Parameters
@@ -1771,7 +1835,7 @@ def get_BZ_grid_points_by_rotations(
         _bz_map = np.array(bz_map, dtype="uintp")
 
     rot_grid_points = np.zeros(len(reciprocal_rotations), dtype="uintp")
-    spg.BZ_grid_points_by_rotations(
+    _spglib.BZ_grid_points_by_rotations(
         rot_grid_points,
         np.array(address_orig, dtype="intc"),
         np.array(reciprocal_rotations, dtype="intc", order="C"),
@@ -1787,18 +1851,16 @@ def get_BZ_grid_points_by_rotations(
 
 
 def relocate_BZ_grid_address(
-    grid_address,
-    mesh,
-    reciprocal_lattice,  # column vectors
-    is_shift=None,
-    is_dense=False,
-):
+    grid_address: ArrayLike[np.intc],
+    mesh: ArrayLike[np.intc],
+    reciprocal_lattice: ArrayLike[np.double],  # column vectors
+    is_shift: ArrayLike[np.intc] | None = None,
+    is_dense: bool = False,
+) -> tuple[np.ndarray, np.ndarray]:
     """Grid addresses are relocated to be inside first Brillouin zone.
 
     Number of ir-grid-points inside Brillouin zone is returned.
     It is assumed that the following arrays have the shapes of
-        bz_grid_address : (num_grid_points_in_FBZ, 3)
-        bz_map (prod(mesh * 2), )
 
     Note that the shape of grid_address is (prod(mesh), 3) and the
     addresses in grid_address are arranged to be in parallelepiped
@@ -1834,7 +1896,7 @@ def relocate_BZ_grid_address(
         _is_shift = np.array(is_shift, dtype="intc")
     bz_grid_address = np.zeros((np.prod(np.add(mesh, 1)), 3), dtype="intc")
     bz_map = np.zeros(np.prod(np.multiply(mesh, 2)), dtype="uintp")
-    num_bz_ir = spg.BZ_grid_address(
+    num_bz_ir = _spglib.BZ_grid_address(
         bz_grid_address,
         bz_map,
         grid_address,
@@ -1849,7 +1911,9 @@ def relocate_BZ_grid_address(
         return bz_grid_address[:num_bz_ir], np.array(bz_map, dtype="intc")
 
 
-def delaunay_reduce(lattice, eps=1e-5):
+def delaunay_reduce(
+    lattice: ArrayLike[np.double], eps: float = 1e-5
+) -> np.ndarray | None:
     r"""Run Delaunay reduction. When the search failed, `None` is returned.
 
     The transformation from original basis vectors
@@ -1893,20 +1957,23 @@ def delaunay_reduce(lattice, eps=1e-5):
     Notes
     -----
     .. versionadded:: 1.9.4
+
     """  # noqa: E501
     _set_no_error()
 
     delaunay_lattice = np.array(np.transpose(lattice), dtype="double", order="C")
-    result = spg.delaunay_reduce(delaunay_lattice, float(eps))
-    _set_error_message()
+    result = _spglib.delaunay_reduce(delaunay_lattice, float(eps))
 
     if result == 0:
+        _set_error_message()
         return None
     else:
         return np.array(np.transpose(delaunay_lattice), dtype="double", order="C")
 
 
-def niggli_reduce(lattice, eps=1e-5):
+def niggli_reduce(
+    lattice: ArrayLike[np.double], eps: float = 1e-5
+) -> np.ndarray | None:
     r"""Run Niggli reduction. When the search failed, ``None`` is returned.
 
     The transformation from original basis vectors :math:`( \mathbf{a} \; \mathbf{b} \; \mathbf{c} )` to final basis vectors :math:`( \mathbf{a}' \; \mathbf{b}' \; \mathbf{c}' )` is achieved by linear
@@ -1954,20 +2021,21 @@ def niggli_reduce(lattice, eps=1e-5):
     Notes
     -----
     .. versionadded:: 1.9.4
+
     """  # noqa: E501
     _set_no_error()
 
     niggli_lattice = np.array(np.transpose(lattice), dtype="double", order="C")
-    result = spg.niggli_reduce(niggli_lattice, float(eps))
-    _set_error_message()
+    result = _spglib.niggli_reduce(niggli_lattice, float(eps))
 
     if result == 0:
+        _set_error_message()
         return None
     else:
         return np.array(np.transpose(niggli_lattice), dtype="double", order="C")
 
 
-def get_error_message():
+def get_error_message() -> str:
     """Return error message why spglib failed.
 
     .. warning::
@@ -1977,51 +2045,68 @@ def get_error_message():
     Notes
     -----
     .. versionadded:: 1.9.5
+
     """
     return spglib_error.message
 
 
-def _expand_cell(cell):
+def _expand_cell(
+    cell: Cell,
+) -> tuple[np.ndarray, np.ndarray, np.ndarray, np.ndarray | None]:
     lattice = np.array(np.transpose(cell[0]), dtype="double", order="C")
     positions = np.array(cell[1], dtype="double", order="C")
     numbers = np.array(cell[2], dtype="intc")
-    if len(cell) > 3:
+    if len(cell) == 4:
         magmoms = np.array(cell[3], order="C", dtype="double")
-    else:
+    elif len(cell) == 3:
         magmoms = None
-
-    if _check(lattice, positions, numbers, magmoms):
-        return (lattice, positions, numbers, magmoms)
     else:
-        return (None, None, None, None)
+        raise TypeError("cell has to be a tuple of 3 or 4 elements.")
 
-
-def _check(lattice, positions, numbers, magmoms):
+    # Sanity check
     if lattice.shape != (3, 3):
-        return False
-    if positions.ndim != 2:
-        return False
-    if positions.shape[1] != 3:
-        return False
+        raise TypeError("lattice has to be a (3, 3) array.")
+    if not (positions.ndim == 2 and positions.shape[1] == 3):
+        raise TypeError("positions has to be a (num_atoms, 3) array.")
+    num_atoms = positions.shape[0]
     if numbers.ndim != 1:
-        return False
-    if len(numbers) != positions.shape[0]:
-        return False
+        raise TypeError("numbers has to be a (num_atoms,) array.")
+    if len(numbers) != num_atoms:
+        raise TypeError("numbers has to have the same number of atoms as positions.")
     if magmoms is not None:
-        if len(magmoms) != len(numbers):
-            return False
-    return True
+        if len(magmoms) != num_atoms:
+            raise TypeError(
+                "magmoms has to have the same number of atoms as positions."
+            )
+        if magmoms.ndim == 1:
+            # collinear
+            pass
+        elif magmoms.ndim == 2:
+            # non-collinear
+            if magmoms.shape[1] != 3:
+                raise TypeError(
+                    "non-collinear magmoms has to be a (num_atoms, 3) array."
+                )
+        else:
+            raise TypeError("magmoms has to be a 1D or 2D array.")
+
+    return (lattice, positions, numbers, magmoms)
 
 
-def _set_error_message():
-    spglib_error.message = spg.error_message()
+def _set_error_message() -> None:
+    spglib_error.message = _spglib.error_message()
 
 
-def _set_no_error():
+def _set_no_error() -> None:
     spglib_error.message = "no error"
 
 
-def get_hall_number_from_symmetry(rotations, translations, symprec=1e-5) -> int | None:
+@deprecated("Use get_spacegroup_type_from_symmetry instead")
+def get_hall_number_from_symmetry(
+    rotations: ArrayLike[np.intc],
+    translations: ArrayLike[np.double],
+    symprec: float = 1e-5,
+) -> int | None:
     """Hall number is obtained from a set of symmetry operations. If fails, return None.
 
     .. deprecated:: 2.0
@@ -2044,13 +2129,7 @@ def get_hall_number_from_symmetry(rotations, translations, symprec=1e-5) -> int
     different from usual one, but is given in the fractional
     coordinates and so it should be small like ``1e-5``.
     """
-    warnings.warn(
-        "get_hall_number_from_symmetry() is deprecated. "
-        "Use get_spacegroup_type_from_symmetry() instead.",
-        DeprecationWarning,
-    )
-
     r = np.array(rotations, dtype="intc", order="C")
     t = np.array(translations, dtype="double", order="C")
-    hall_number = spg.hall_number_from_symmetry(r, t, symprec)
+    hall_number = _spglib.hall_number_from_symmetry(r, t, symprec)
     return hall_number
diff --git a/src/CMakeLists.txt b/src/CMakeLists.txt
index ee1d07b6e..0603ed525 100644
--- a/src/CMakeLists.txt
+++ b/src/CMakeLists.txt
@@ -1,111 +1,91 @@
 configure_file(version.h.in version.h)
 set_property(DIRECTORY APPEND PROPERTY
-		CMAKE_CONFIGURE_DEPENDS ${PROJECT_BINARY_DIR}/.git_commit
+        CMAKE_CONFIGURE_DEPENDS ${PROJECT_BINARY_DIR}/.git_commit
 )
 add_dependencies(Spglib_symspg Spglib_GitHash)
+target_compile_definitions(Spglib_symspg PRIVATE SPG_BUILD)
+# For windows consumers we need to disable __declspec(dllimport) if it's built as a static library
+if (WIN32 AND NOT SPGLIB_SHARED_LIBS)
+    target_compile_definitions(Spglib_symspg PUBLIC SPG_STATIC_LIBRARY)
+endif ()
 
 # Add compiler warnings
 if (SPGLIB_COMPILATION_WARNING)
-	if (MSVC)
-		target_compile_options(Spglib_symspg PRIVATE /W4)
-	else()
-		# TODO: C23: Disabled -Wpedantic because of warning spam
-		#  Add it back when C23 standard is widespread and revert this [Temp][C23] commit
-		target_compile_options(Spglib_symspg PRIVATE -Wall -Wextra)
-	endif()
+    if (MSVC)
+        target_compile_options(Spglib_symspg PRIVATE /W4)
+    else ()
+        # TODO: C23: Disabled -Wpedantic because of warning spam
+        #  Add it back when C23 standard is widespread and revert this [Temp][C23] commit
+        target_compile_options(Spglib_symspg PRIVATE -Wall -Wextra)
+    endif ()
 endif ()
 
 # Configure main target
 target_sources(Spglib_symspg PRIVATE
-		arithmetic.c
-		cell.c
-		delaunay.c
-		determination.c
-		hall_symbol.c
-		kgrid.c
-		kpoint.c
-		magnetic_spacegroup.c
-		mathfunc.c
-		msg_database.c
-		niggli.c
-		overlap.c
-		pointgroup.c
-		primitive.c
-		refinement.c
-		site_symmetry.c
-		sitesym_database.c
-		spacegroup.c
-		spg_database.c
-		spglib.c
-		spin.c
-		symmetry.c
-		)
-if (SPGLIB_DEBUG)
-	target_sources(Spglib_symspg PRIVATE
-			debug.c
-			)
-endif ()
-set_target_properties(Spglib_symspg PROPERTIES
-		PUBLIC_HEADER ${CMAKE_CURRENT_SOURCE_DIR}/spglib.h)
-# TODO: Should move spglib.h to a separate folder so other headers are not included in ExternalProject setups
-target_include_directories(Spglib_symspg PUBLIC
-		"$<BUILD_INTERFACE:${CMAKE_CURRENT_SOURCE_DIR}>"
-		"$<BUILD_INTERFACE:${CMAKE_CURRENT_BINARY_DIR}>"
-		"$<INSTALL_INTERFACE:${CMAKE_INSTALL_INCLUDEDIR}>")
+        arithmetic.c
+        cell.c
+        debug.c
+        delaunay.c
+        determination.c
+        hall_symbol.c
+        kgrid.c
+        kpoint.c
+        magnetic_spacegroup.c
+        mathfunc.c
+        msg_database.c
+        niggli.c
+        overlap.c
+        pointgroup.c
+        primitive.c
+        refinement.c
+        site_symmetry.c
+        sitesym_database.c
+        spacegroup.c
+        spg_database.c
+        spglib.c
+        spin.c
+        symmetry.c
+)
+target_include_directories(Spglib_symspg PRIVATE
+        ${CMAKE_CURRENT_SOURCE_DIR}
+        ${CMAKE_CURRENT_BINARY_DIR}
+)
 
 # Link to third-party libraries
 if (SPGLIB_USE_OMP)
-	target_link_libraries(Spglib_symspg PRIVATE OpenMP::OpenMP_C)
+    target_link_libraries(Spglib_symspg PRIVATE OpenMP::OpenMP_C)
 endif ()
 if (NOT MSVC)
-	# Link to mathlibrary
-	target_link_libraries(Spglib_symspg PUBLIC m)
+    # Link to mathlibrary
+    target_link_libraries(Spglib_symspg PUBLIC m)
 endif ()
 
 
 # Additional settings
-if (SPGLIB_USE_SANITIZER)
-	if (CMAKE_Fortran_COMPILER_ID MATCHES "Intel.*")
-		# TODO: Address sanitizer cannot run on intel
-		message(WARNING "Sanitizer are not bundled well with intel compiler")
-	else ()
-		string(TOLOWER ${SPGLIB_USE_SANITIZER} SPGLIB_USE_SANITIZER)
-		target_compile_options(Spglib_symspg PRIVATE -fsanitize=${SPGLIB_USE_SANITIZER})
-		target_link_options(Spglib_symspg PUBLIC -fsanitize=${SPGLIB_USE_SANITIZER})
-	endif ()
-endif ()
 if (SPGLIB_DEBUG)
-	target_compile_definitions(Spglib_symspg PRIVATE SPGDEBUG)
+    target_compile_definitions(Spglib_symspg PRIVATE SPGDEBUG)
 endif ()
 if (SPGLIB_WARNINGS)
-	target_compile_definitions(Spglib_symspg PRIVATE SPGWARNING)
+    target_compile_definitions(Spglib_symspg PRIVATE SPGWARNING)
+endif ()
+if (SPGLIB_INFO)
+    target_compile_definitions(Spglib_symspg PRIVATE SPGINFO)
 endif ()
 
 # Avoid One Definition Rule problems. Please fix these
 if (CMAKE_UNITY_BUILD)
-	set_source_files_properties(
-			symmetry.c site_symmetry.c spacegroup.c spglib.c refinement.c pointgroup.c determination.c delaunay.c
-			PROPERTIES SKIP_UNITY_BUILD_INCLUSION ON
-	)
+    set_source_files_properties(
+            symmetry.c site_symmetry.c spacegroup.c spglib.c refinement.c pointgroup.c determination.c delaunay.c
+            PROPERTIES SKIP_UNITY_BUILD_INCLUSION ON
+    )
 endif ()
 
 
 # Install
-if (NOT SKBUILD AND SPGLIB_INSTALL)
-	# Normal installation target to system. When using scikit-build check python subdirectory
-	if (WIN32)
-		# TODO: Probably wrong, please fix
-		install(TARGETS Spglib_symspg
-				EXPORT SpglibTargets
-				LIBRARY DESTINATION ${CMAKE_INSTALL_LIBDIR} COMPONENT Spglib_Runtime NAMELINK_COMPONENT Spglib_Development
-				ARCHIVE DESTINATION ${CMAKE_INSTALL_LIBDIR} COMPONENT Spglib_Development
-				PUBLIC_HEADER DESTINATION ${CMAKE_INSTALL_INCLUDEDIR} COMPONENT Spglib_Development
-				RUNTIME DESTINATION ${CMAKE_INSTALL_RUNTIMEDIR} COMPONENT Spglib_Runtime)
-	else ()
-		install(TARGETS Spglib_symspg
-				EXPORT SpglibTargets
-				LIBRARY DESTINATION ${CMAKE_INSTALL_LIBDIR} COMPONENT Spglib_Runtime NAMELINK_COMPONENT Spglib_Development
-				ARCHIVE DESTINATION ${CMAKE_INSTALL_LIBDIR} COMPONENT Spglib_Development
-				PUBLIC_HEADER DESTINATION ${CMAKE_INSTALL_INCLUDEDIR} COMPONENT Spglib_Development)
-	endif ()
+if (SPGLIB_INSTALL)
+    # Normal installation target to system. When using scikit-build this is installed again in python path
+    install(TARGETS Spglib_symspg
+        EXPORT SpglibTargets
+        FILE_SET HEADERS
+    )
 endif ()
diff --git a/src/arithmetic.c b/src/arithmetic.c
index 9342494ec..802fc4626 100644
--- a/src/arithmetic.c
+++ b/src/arithmetic.c
@@ -1,36 +1,6 @@
-/* Copyright (C) 2016 Atsushi Togo */
-/* All rights reserved. */
-
-/* This file is part of spglib. */
-
-/* Redistribution and use in source and binary forms, with or without */
-/* modification, are permitted provided that the following conditions */
-/* are met: */
-
-/* * Redistributions of source code must retain the above copyright */
-/*   notice, this list of conditions and the following disclaimer. */
-
-/* * Redistributions in binary form must reproduce the above copyright */
-/*   notice, this list of conditions and the following disclaimer in */
-/*   the documentation and/or other materials provided with the */
-/*   distribution. */
-
-/* * Neither the name of the spglib project nor the names of its */
-/*   contributors may be used to endorse or promote products derived */
-/*   from this software without specific prior written permission. */
-
-/* THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS */
-/* "AS IS" AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT */
-/* LIMITED TO, THE IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS */
-/* FOR A PARTICULAR PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL THE */
-/* COPYRIGHT HOLDER OR CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, */
-/* INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, */
-/* BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; */
-/* LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER */
-/* CAUSED AND ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT */
-/* LIABILITY, OR TORT (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN */
-/* ANY WAY OUT OF THE USE OF THIS SOFTWARE, EVEN IF ADVISED OF THE */
-/* POSSIBILITY OF SUCH DAMAGE. */
+// Copyright (C) 2016 Atsushi Togo
+// This file is part of spglib.
+// SPDX-License-Identifier: BSD-3-Clause
 
 #include "arithmetic.h"
 
@@ -54,7 +24,7 @@ static int arithmetic_crystal_classes[231] = {
     59, 61, 62, 62, 63, 63, 64, 62, 64, 65, 65, 66, 66, 67, 65, 65, 67, 68,
     69, 70, 68, 69, 70, 71, 71, 71, 71, 72, 72, 72, 72, 73, 73};
 
-static const char arithmetic_crystal_class_symbols[74][7] = {
+static char const arithmetic_crystal_class_symbols[74][7] = {
     "      ", /*  0 */
     "1P    ", /*  1 */
     "-1P   ", /*  2 */
@@ -131,7 +101,7 @@ static const char arithmetic_crystal_class_symbols[74][7] = {
     "m-3mI "  /* 73 */
 };
 
-int arth_get_symbol(char symbol[7], const int spgroup_number) {
+int arth_get_symbol(char symbol[7], int const spgroup_number) {
     int i, arth_number;
 
     if (spgroup_number < 1 || spgroup_number > 230) {
diff --git a/src/arithmetic.h b/src/arithmetic.h
index 7c228d31e..e060fcef5 100644
--- a/src/arithmetic.h
+++ b/src/arithmetic.h
@@ -1,40 +1,10 @@
-/* Copyright (C) 2016 Atsushi Togo */
-/* All rights reserved. */
-
-/* This file is part of spglib. */
-
-/* Redistribution and use in source and binary forms, with or without */
-/* modification, are permitted provided that the following conditions */
-/* are met: */
-
-/* * Redistributions of source code must retain the above copyright */
-/*   notice, this list of conditions and the following disclaimer. */
-
-/* * Redistributions in binary form must reproduce the above copyright */
-/*   notice, this list of conditions and the following disclaimer in */
-/*   the documentation and/or other materials provided with the */
-/*   distribution. */
-
-/* * Neither the name of the spglib project nor the names of its */
-/*   contributors may be used to endorse or promote products derived */
-/*   from this software without specific prior written permission. */
-
-/* THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS */
-/* "AS IS" AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT */
-/* LIMITED TO, THE IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS */
-/* FOR A PARTICULAR PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL THE */
-/* COPYRIGHT HOLDER OR CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, */
-/* INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, */
-/* BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; */
-/* LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER */
-/* CAUSED AND ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT */
-/* LIABILITY, OR TORT (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN */
-/* ANY WAY OUT OF THE USE OF THIS SOFTWARE, EVEN IF ADVISED OF THE */
-/* POSSIBILITY OF SUCH DAMAGE. */
+// Copyright (C) 2016 Atsushi Togo
+// This file is part of spglib.
+// SPDX-License-Identifier: BSD-3-Clause
 
 #ifndef __arithmetic_H__
 #define __arithmetic_H__
 
-int arth_get_symbol(char symbol[7], const int spgroup_number);
+int arth_get_symbol(char symbol[7], int const spgroup_number);
 
 #endif
diff --git a/src/base.h b/src/base.h
new file mode 100644
index 000000000..9f981ef9d
--- /dev/null
+++ b/src/base.h
@@ -0,0 +1,12 @@
+#ifndef SPGLIB_BASE_H
+#define SPGLIB_BASE_H
+
+#include "spglib.h"
+
+#ifdef SPG_TESTING
+    #define SPG_API_TEST SPG_API
+#else
+    #define SPG_API_TEST
+#endif
+
+#endif  // SPGLIB_BASE_H
diff --git a/src/cell.c b/src/cell.c
index cec963c57..58210a880 100644
--- a/src/cell.c
+++ b/src/cell.c
@@ -1,36 +1,6 @@
-/* Copyright (C) 2008 Atsushi Togo */
-/* All rights reserved. */
-
-/* This file is part of spglib. */
-
-/* Redistribution and use in source and binary forms, with or without */
-/* modification, are permitted provided that the following conditions */
-/* are met: */
-
-/* * Redistributions of source code must retain the above copyright */
-/*   notice, this list of conditions and the following disclaimer. */
-
-/* * Redistributions in binary form must reproduce the above copyright */
-/*   notice, this list of conditions and the following disclaimer in */
-/*   the documentation and/or other materials provided with the */
-/*   distribution. */
-
-/* * Neither the name of the spglib project nor the names of its */
-/*   contributors may be used to endorse or promote products derived */
-/*   from this software without specific prior written permission. */
-
-/* THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS */
-/* "AS IS" AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT */
-/* LIMITED TO, THE IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS */
-/* FOR A PARTICULAR PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL THE */
-/* COPYRIGHT HOLDER OR CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, */
-/* INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, */
-/* BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; */
-/* LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER */
-/* CAUSED AND ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT */
-/* LIABILITY, OR TORT (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN */
-/* ANY WAY OUT OF THE USE OF THIS SOFTWARE, EVEN IF ADVISED OF THE */
-/* POSSIBILITY OF SUCH DAMAGE. */
+// Copyright (C) 2008 Atsushi Togo
+// This file is part of spglib.
+// SPDX-License-Identifier: BSD-3-Clause
 
 #include "cell.h"
 
@@ -45,25 +15,25 @@
 #define REDUCE_RATE 0.95
 #define NUM_ATTEMPT 100
 
-static Cell *trim_cell(int *mapping_table, const double trimmed_lattice[3][3],
-                       const Cell *cell, const double symprec);
+static Cell *trim_cell(int *mapping_table, double const trimmed_lattice[3][3],
+                       Cell const *cell, double const symprec);
 static void set_positions_and_tensors(Cell *trimmed_cell,
-                                      const VecDBL *position,
-                                      const SiteTensorType tensor_rank,
-                                      const double *tensors,
-                                      const int *mapping_table,
-                                      const int *overlap_table);
-static VecDBL *translate_atoms_in_trimmed_lattice(const Cell *cell,
-                                                  const int tmat_p_i[3][3]);
-static int *get_overlap_table(const VecDBL *position, const int cell_size,
-                              const int *cell_types, const Cell *trimmed_cell,
-                              const double symprec);
+                                      VecDBL const *position,
+                                      SiteTensorType const tensor_rank,
+                                      double const *tensors,
+                                      int const *mapping_table,
+                                      int const *overlap_table);
+static VecDBL *translate_atoms_in_trimmed_lattice(Cell const *cell,
+                                                  int const tmat_p_i[3][3]);
+static int *get_overlap_table(VecDBL const *position, int const cell_size,
+                              int const *cell_types, Cell const *trimmed_cell,
+                              double const symprec);
 
 // @brief Allocate Cell. NULL is returned if failed
 // @param size number of atoms
 // @param tensor_rank rank of site tensors for magnetic symmetry. Set -1 if
 // not used.
-Cell *cel_alloc_cell(const int size, const SiteTensorType tensor_rank) {
+Cell *cel_alloc_cell(int const size, SiteTensorType const tensor_rank) {
     Cell *cell;
 
     cell = NULL;
@@ -76,7 +46,8 @@ Cell *cel_alloc_cell(const int size, const SiteTensorType tensor_rank) {
         goto fail;
     }
 
-    if ((cell->lattice = (double(*)[3])malloc(sizeof(double[3]) * 3)) == NULL) {
+    if ((cell->lattice = (double (*)[3])malloc(sizeof(double[3]) * 3)) ==
+        NULL) {
         goto fail;
     }
 
@@ -87,7 +58,7 @@ Cell *cel_alloc_cell(const int size, const SiteTensorType tensor_rank) {
     if ((cell->types = (int *)malloc(sizeof(int) * size)) == NULL) {
         goto fail;
     }
-    if ((cell->position = (double(*)[3])malloc(sizeof(double[3]) * size)) ==
+    if ((cell->position = (double (*)[3])malloc(sizeof(double[3]) * size)) ==
         NULL) {
         goto fail;
     }
@@ -110,7 +81,7 @@ Cell *cel_alloc_cell(const int size, const SiteTensorType tensor_rank) {
     return cell;
 
 fail:
-    warning_print("spglib: Memory could not be allocated.");
+    warning_memory("cell");
     cel_free_cell(cell);
     cell = NULL;
     return NULL;
@@ -140,8 +111,8 @@ void cel_free_cell(Cell *cell) {
     }
 }
 
-void cel_set_cell(Cell *cell, const double lattice[3][3],
-                  const double position[][3], const int types[]) {
+void cel_set_cell(Cell *cell, double const lattice[3][3],
+                  double const position[][3], int const types[]) {
     int i, j;
     mat_copy_matrix_d3(cell->lattice, lattice);
     for (i = 0; i < cell->size; i++) {
@@ -153,9 +124,9 @@ void cel_set_cell(Cell *cell, const double lattice[3][3],
 }
 
 /* aperiodic_axis = -1 for none; = 0 1 2 for a b c */
-void cel_set_layer_cell(Cell *cell, const double lattice[3][3],
-                        const double position[][3], const int types[],
-                        const int aperiodic_axis) {
+void cel_set_layer_cell(Cell *cell, double const lattice[3][3],
+                        double const position[][3], int const types[],
+                        int const aperiodic_axis) {
     int i, j;
     mat_copy_matrix_d3(cell->lattice, lattice);
     for (i = 0; i < cell->size; i++) {
@@ -172,9 +143,9 @@ void cel_set_layer_cell(Cell *cell, const double lattice[3][3],
     cell->aperiodic_axis = aperiodic_axis;
 }
 
-void cel_set_cell_with_tensors(Cell *cell, const double lattice[3][3],
-                               const double position[][3], const int types[],
-                               const double *tensors) {
+void cel_set_cell_with_tensors(Cell *cell, double const lattice[3][3],
+                               double const position[][3], int const types[],
+                               double const *tensors) {
     int i, j;
 
     cel_set_cell(cell, lattice, position, types);
@@ -189,7 +160,7 @@ void cel_set_cell_with_tensors(Cell *cell, const double lattice[3][3],
     }
 }
 
-Cell *cel_copy_cell(const Cell *cell) {
+Cell *cel_copy_cell(Cell const *cell) {
     Cell *cell_new;
 
     cell_new = NULL;
@@ -211,8 +182,8 @@ Cell *cel_copy_cell(const Cell *cell) {
     return cell_new;
 }
 
-int cel_is_overlap(const double a[3], const double b[3],
-                   const double lattice[3][3], const double symprec) {
+int cel_is_overlap(double const a[3], double const b[3],
+                   double const lattice[3][3], double const symprec) {
     int i;
     double v_diff[3];
 
@@ -229,10 +200,10 @@ int cel_is_overlap(const double a[3], const double b[3],
     }
 }
 
-int cel_is_overlap_with_same_type(const double a[3], const double b[3],
-                                  const int type_a, const int type_b,
-                                  const double lattice[3][3],
-                                  const double symprec) {
+int cel_is_overlap_with_same_type(double const a[3], double const b[3],
+                                  int const type_a, int const type_b,
+                                  double const lattice[3][3],
+                                  double const symprec) {
     if (type_a == type_b) {
         return cel_is_overlap(a, b, lattice, symprec);
     } else {
@@ -242,7 +213,7 @@ int cel_is_overlap_with_same_type(const double a[3], const double b[3],
 
 /* 1: At least one overlap of a pair of atoms was found. */
 /* 0: No overlap of atoms was found. */
-int cel_any_overlap(const Cell *cell, const double symprec) {
+int cel_any_overlap(Cell const *cell, double const symprec) {
     int i, j;
 
     for (i = 0; i < cell->size; i++) {
@@ -258,7 +229,7 @@ int cel_any_overlap(const Cell *cell, const double symprec) {
 
 /* 1: At least one overlap of a pair of atoms with same type was found. */
 /* 0: No overlap of atoms was found. */
-int cel_any_overlap_with_same_type(const Cell *cell, const double symprec) {
+int cel_any_overlap_with_same_type(Cell const *cell, double const symprec) {
     int i, j;
 
     for (i = 0; i < cell->size; i++) {
@@ -275,9 +246,9 @@ int cel_any_overlap_with_same_type(const Cell *cell, const double symprec) {
 
 /* Modified from cel_is_overlap */
 /* Periodic boundary condition only applied on 2 directions */
-int cel_layer_is_overlap(const double a[3], const double b[3],
-                         const double lattice[3][3], const int periodic_axes[2],
-                         const double symprec) {
+int cel_layer_is_overlap(double const a[3], double const b[3],
+                         double const lattice[3][3], int const periodic_axes[2],
+                         double const symprec) {
     double v_diff[3];
 
     v_diff[0] = a[0] - b[0];
@@ -295,11 +266,11 @@ int cel_layer_is_overlap(const double a[3], const double b[3],
     }
 }
 
-int cel_layer_is_overlap_with_same_type(const double a[3], const double b[3],
-                                        const int type_a, const int type_b,
-                                        const double lattice[3][3],
-                                        const int periodic_axes[2],
-                                        const double symprec) {
+int cel_layer_is_overlap_with_same_type(double const a[3], double const b[3],
+                                        int const type_a, int const type_b,
+                                        double const lattice[3][3],
+                                        int const periodic_axes[2],
+                                        double const symprec) {
     if (type_a == type_b) {
         return cel_layer_is_overlap(a, b, lattice, periodic_axes, symprec);
     } else {
@@ -309,9 +280,9 @@ int cel_layer_is_overlap_with_same_type(const double a[3], const double b[3],
 
 /* 1: At least one overlap of a pair of atoms with same type was found. */
 /* 0: No overlap of atoms was found. */
-int cel_layer_any_overlap_with_same_type(const Cell *cell,
-                                         const int periodic_axes[2],
-                                         const double symprec) {
+int cel_layer_any_overlap_with_same_type(Cell const *cell,
+                                         int const periodic_axes[2],
+                                         double const symprec) {
     int i, j;
 
     for (i = 0; i < cell->size; i++) {
@@ -334,14 +305,14 @@ int cel_layer_any_overlap_with_same_type(const Cell *cell,
 /// `trimmed_lattice` is created.
 /// @param[in] symprec tolerance parameter.
 /// @return smaller cell having basis vectors of `trimmed_lattice`.
-Cell *cel_trim_cell(int *mapping_table, const double trimmed_lattice[3][3],
-                    const Cell *cell, const double symprec) {
+Cell *cel_trim_cell(int *mapping_table, double const trimmed_lattice[3][3],
+                    Cell const *cell, double const symprec) {
     return trim_cell(mapping_table, trimmed_lattice, cell, symprec);
 }
 
 /* Return NULL if failed */
-static Cell *trim_cell(int *mapping_table, const double trimmed_lattice[3][3],
-                       const Cell *cell, const double symprec) {
+static Cell *trim_cell(int *mapping_table, double const trimmed_lattice[3][3],
+                       Cell const *cell, double const symprec) {
     int i, index_atom, ratio;
     Cell *trimmed_cell;
     VecDBL *position;
@@ -362,17 +333,15 @@ static Cell *trim_cell(int *mapping_table, const double trimmed_lattice[3][3],
     mat_multiply_matrix_d3(tmp_mat, tmp_mat, cell->lattice);
     mat_cast_matrix_3d_to_3i(tmp_mat_int, tmp_mat);
     if (abs(mat_get_determinant_i3(tmp_mat_int)) != ratio) {
-        warning_print(
+        info_print(
             "spglib: Determinant of change of basis matrix "
-            "has to be same as volume ratio (line %d, %s).\n",
-            __LINE__, __FILE__);
+            "has to be same as volume ratio.\n");
         goto err;
     }
 
     /* Check if cell->size is dividable by ratio */
     if ((cell->size / ratio) * ratio != cell->size) {
-        warning_print("spglib: atom number ratio is inconsistent.\n");
-        warning_print(" (line %d, %s).\n", __LINE__, __FILE__);
+        info_print("spglib: atom number ratio is inconsistent.\n");
         goto err;
     }
 
@@ -383,8 +352,7 @@ static Cell *trim_cell(int *mapping_table, const double trimmed_lattice[3][3],
 
     if ((position = translate_atoms_in_trimmed_lattice(cell, tmp_mat_int)) ==
         NULL) {
-        warning_print("spglib: translate_atoms_in_trimmed_lattice failed.\n");
-        warning_print(" (line %d, %s).\n", __LINE__, __FILE__);
+        info_print("spglib: translate_atoms_in_trimmed_lattice failed.\n");
         cel_free_cell(trimmed_cell);
         trimmed_cell = NULL;
         goto err;
@@ -396,8 +364,7 @@ static Cell *trim_cell(int *mapping_table, const double trimmed_lattice[3][3],
 
     if ((overlap_table = get_overlap_table(position, cell->size, cell->types,
                                            trimmed_cell, symprec)) == NULL) {
-        warning_print("spglib: get_overlap_table failed.\n");
-        warning_print(" (line %d, %s).\n", __LINE__, __FILE__);
+        info_print("spglib: get_overlap_table failed.\n");
         mat_free_VecDBL(position);
         position = NULL;
         cel_free_cell(trimmed_cell);
@@ -432,11 +399,11 @@ static Cell *trim_cell(int *mapping_table, const double trimmed_lattice[3][3],
 /// @brief Set trimmed_cell->position and trimmed_cell->tensors by averaging
 /// over overlapped atoms
 static void set_positions_and_tensors(Cell *trimmed_cell,
-                                      const VecDBL *position,
-                                      const SiteTensorType tensor_rank,
-                                      const double *tensors,
-                                      const int *mapping_table,
-                                      const int *overlap_table) {
+                                      VecDBL const *position,
+                                      SiteTensorType const tensor_rank,
+                                      double const *tensors,
+                                      int const *mapping_table,
+                                      int const *overlap_table) {
     int i, j, k, l, multi, atom_idx;
 
     for (i = 0; i < trimmed_cell->size; i++) {
@@ -505,8 +472,8 @@ static void set_positions_and_tensors(Cell *trimmed_cell,
 }
 
 /* Return NULL if failed */
-static VecDBL *translate_atoms_in_trimmed_lattice(const Cell *cell,
-                                                  const int tmat_p_i[3][3]) {
+static VecDBL *translate_atoms_in_trimmed_lattice(Cell const *cell,
+                                                  int const tmat_p_i[3][3]) {
     int i, j;
     VecDBL *position;
 
@@ -541,9 +508,9 @@ static VecDBL *translate_atoms_in_trimmed_lattice(const Cell *cell,
 /// @return array (cell_size, ) If `position[i]` and `position[j]` with `i` <=
 /// `j` are equivalent, `overlap_table[i]` = `overlap_table[j]` = `i`. Return
 /// NULL if failed.
-static int *get_overlap_table(const VecDBL *position, const int cell_size,
-                              const int *cell_types, const Cell *trimmed_cell,
-                              const double symprec) {
+static int *get_overlap_table(VecDBL const *position, int const cell_size,
+                              int const *cell_types, Cell const *trimmed_cell,
+                              double const symprec) {
     int i, j, attempt, num_overlap, ratio, lattice_rank;
     double trim_tolerance;
     int *overlap_table;
@@ -606,17 +573,14 @@ static int *get_overlap_table(const VecDBL *position, const int cell_size,
 
             if (num_overlap < ratio) {
                 trim_tolerance *= INCREASE_RATE;
-                warning_print("spglib: Increase tolerance to %f ",
-                              trim_tolerance);
-                warning_print("(line %d, %s).\n", __LINE__, __FILE__);
+                debug_print("spglib: Increase tolerance to %f\n",
+                            trim_tolerance);
                 goto cont;
             }
             if (num_overlap > ratio) {
                 trim_tolerance *= REDUCE_RATE;
-                warning_print("spglib: Reduce tolerance to %f ",
-                              trim_tolerance);
-                warning_print("(%d) ", attempt);
-                warning_print("(line %d, %s).\n", __LINE__, __FILE__);
+                debug_print("spglib: Reduce tolerance to %f (%d)\n",
+                            trim_tolerance, attempt);
                 goto cont;
             }
         }
@@ -626,8 +590,7 @@ static int *get_overlap_table(const VecDBL *position, const int cell_size,
     cont:;
     }
 
-    warning_print("spglib: Could not trim cell well ");
-    warning_print("(line %d, %s).\n", __LINE__, __FILE__);
+    info_print("spglib: Could not trim cell well\n");
     free(overlap_table);
     overlap_table = NULL;
 
diff --git a/src/cell.h b/src/cell.h
index f084b811a..810de261c 100644
--- a/src/cell.h
+++ b/src/cell.h
@@ -1,36 +1,6 @@
-/* Copyright (C) 2008 Atsushi Togo */
-/* All rights reserved. */
-
-/* This file is part of spglib. */
-
-/* Redistribution and use in source and binary forms, with or without */
-/* modification, are permitted provided that the following conditions */
-/* are met: */
-
-/* * Redistributions of source code must retain the above copyright */
-/*   notice, this list of conditions and the following disclaimer. */
-
-/* * Redistributions in binary form must reproduce the above copyright */
-/*   notice, this list of conditions and the following disclaimer in */
-/*   the documentation and/or other materials provided with the */
-/*   distribution. */
-
-/* * Neither the name of the spglib project nor the names of its */
-/*   contributors may be used to endorse or promote products derived */
-/*   from this software without specific prior written permission. */
-
-/* THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS */
-/* "AS IS" AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT */
-/* LIMITED TO, THE IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS */
-/* FOR A PARTICULAR PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL THE */
-/* COPYRIGHT HOLDER OR CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, */
-/* INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, */
-/* BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; */
-/* LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER */
-/* CAUSED AND ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT */
-/* LIABILITY, OR TORT (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN */
-/* ANY WAY OUT OF THE USE OF THIS SOFTWARE, EVEN IF ADVISED OF THE */
-/* POSSIBILITY OF SUCH DAMAGE. */
+// Copyright (C) 2008 Atsushi Togo
+// This file is part of spglib.
+// SPDX-License-Identifier: BSD-3-Clause
 
 #ifndef __cell_H__
 #define __cell_H__
@@ -63,37 +33,39 @@ typedef struct {
     double *tensors;
 } Cell;
 
-Cell *cel_alloc_cell(const int size, const SiteTensorType tensor_rank);
-void cel_free_cell(Cell *cell);
-void cel_set_cell(Cell *cell, const double lattice[3][3],
-                  const double position[][3], const int types[]);
-void cel_set_layer_cell(Cell *cell, const double lattice[3][3],
-                        const double position[][3], const int types[],
-                        const int aperiodic_axis);
-void cel_set_cell_with_tensors(Cell *cell, const double lattice[3][3],
-                               const double position[][3], const int types[],
-                               const double *tensors);
-Cell *cel_copy_cell(const Cell *cell);
-int cel_is_overlap(const double a[3], const double b[3],
-                   const double lattice[3][3], const double symprec);
-int cel_is_overlap_with_same_type(const double a[3], const double b[3],
-                                  const int type_a, const int type_b,
-                                  const double lattice[3][3],
-                                  const double symprec);
-int cel_any_overlap(const Cell *cell, const double symprec);
-int cel_any_overlap_with_same_type(const Cell *cell, const double symprec);
-Cell *cel_trim_cell(int *mapping_table, const double trimmed_lattice[3][3],
-                    const Cell *cell, const double symprec);
-int cel_layer_is_overlap(const double a[3], const double b[3],
-                         const double lattice[3][3], const int periodic_axes[2],
-                         const double symprec);
-int cel_layer_is_overlap_with_same_type(const double a[3], const double b[3],
-                                        const int type_a, const int type_b,
-                                        const double lattice[3][3],
-                                        const int periodic_axes[2],
-                                        const double symprec);
-int cel_layer_any_overlap_with_same_type(const Cell *cell,
-                                         const int periodic_axes[2],
-                                         const double symprec);
+SPG_API_TEST Cell *cel_alloc_cell(int const size,
+                                  SiteTensorType const tensor_rank);
+SPG_API_TEST void cel_free_cell(Cell *cell);
+void cel_set_cell(Cell *cell, double const lattice[3][3],
+                  double const position[][3], int const types[]);
+SPG_API_TEST void cel_set_layer_cell(Cell *cell, double const lattice[3][3],
+                                     double const position[][3],
+                                     int const types[],
+                                     int const aperiodic_axis);
+void cel_set_cell_with_tensors(Cell *cell, double const lattice[3][3],
+                               double const position[][3], int const types[],
+                               double const *tensors);
+Cell *cel_copy_cell(Cell const *cell);
+int cel_is_overlap(double const a[3], double const b[3],
+                   double const lattice[3][3], double const symprec);
+int cel_is_overlap_with_same_type(double const a[3], double const b[3],
+                                  int const type_a, int const type_b,
+                                  double const lattice[3][3],
+                                  double const symprec);
+int cel_any_overlap(Cell const *cell, double const symprec);
+int cel_any_overlap_with_same_type(Cell const *cell, double const symprec);
+Cell *cel_trim_cell(int *mapping_table, double const trimmed_lattice[3][3],
+                    Cell const *cell, double const symprec);
+int cel_layer_is_overlap(double const a[3], double const b[3],
+                         double const lattice[3][3], int const periodic_axes[2],
+                         double const symprec);
+int cel_layer_is_overlap_with_same_type(double const a[3], double const b[3],
+                                        int const type_a, int const type_b,
+                                        double const lattice[3][3],
+                                        int const periodic_axes[2],
+                                        double const symprec);
+int cel_layer_any_overlap_with_same_type(Cell const *cell,
+                                         int const periodic_axes[2],
+                                         double const symprec);
 
 #endif
diff --git a/src/debug.c b/src/debug.c
index 1cf10b654..449e57d77 100644
--- a/src/debug.c
+++ b/src/debug.c
@@ -1,70 +1,104 @@
-/* Copyright (C) 2008 Atsushi Togo */
-/* All rights reserved. */
-
-/* This file is part of spglib. */
-
-/* Redistribution and use in source and binary forms, with or without */
-/* modification, are permitted provided that the following conditions */
-/* are met: */
-
-/* * Redistributions of source code must retain the above copyright */
-/*   notice, this list of conditions and the following disclaimer. */
-
-/* * Redistributions in binary form must reproduce the above copyright */
-/*   notice, this list of conditions and the following disclaimer in */
-/*   the documentation and/or other materials provided with the */
-/*   distribution. */
-
-/* * Neither the name of the spglib project nor the names of its */
-/*   contributors may be used to endorse or promote products derived */
-/*   from this software without specific prior written permission. */
-
-/* THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS */
-/* "AS IS" AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT */
-/* LIMITED TO, THE IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS */
-/* FOR A PARTICULAR PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL THE */
-/* COPYRIGHT HOLDER OR CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, */
-/* INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, */
-/* BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; */
-/* LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER */
-/* CAUSED AND ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT */
-/* LIABILITY, OR TORT (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN */
-/* ANY WAY OUT OF THE USE OF THIS SOFTWARE, EVEN IF ADVISED OF THE */
-/* POSSIBILITY OF SUCH DAMAGE. */
+// Copyright (C) 2008 Atsushi Togo
+// This file is part of spglib.
+// SPDX-License-Identifier: BSD-3-Clause
 
+#include <stdarg.h>
+#include <stdbool.h>
 #include <stdio.h>
+#include <stdlib.h>
+#include <string.h>
 
 #include "debug.h"
 
-void dbg_print_matrix_d3(const double a[3][3]) {
-    int i;
-    for (i = 0; i < 3; i++) {
-        printf("%f %f %f\n", a[i][0], a[i][1], a[i][2]);
+bool debug_enabled(void) {
+    char const* debug_env = getenv("SPGLIB_DEBUG");
+    // If SPGLIB_DEBUG is not defined, do not output any debug info
+    if (debug_env == NULL) return false;
+    // Here we are not checking if SPGLIB_DEBUG is true/1/etc. we only check if
+    // it is defined, including SPGLIB_DEBUG=""
+    return true;
+}
+bool warning_enabled(void) {
+    char const* warning_env = getenv("SPGLIB_WARNING");
+    // If SPGLIB_WARNING is not defined assume warning is on
+    if (warning_env == NULL) return true;
+    // Check if SPGLIB_WARNING is disabled. Not performing case-insensitive
+    // checks.
+    if (strcmp(warning_env, "OFF") == 0) return false;
+    // Otherwise assume it's an ill-defined value and ignore it
+    return true;
+}
+bool info_enabled(void) {
+    char const* info_env = getenv("SPGLIB_INFO");
+    // If SPGLIB_INFO is not defined, do not output any info messages
+    if (info_env == NULL) return false;
+    // Here we are not checking if SPGLIB_INFO is true/1/etc. we only check if
+    // it is defined, including SPGLIB_INFO=""
+    return true;
+}
+
+#ifdef SPGDEBUG
+void debug_print_matrix_d3(double const a[3][3]) {
+    if (!debug_enabled()) return;
+    for (int i = 0; i < 3; i++) {
+        fprintf(stdout, "%f %f %f\n", a[i][0], a[i][1], a[i][2]);
     }
 }
 
-void dbg_print_matrix_i3(const int a[3][3]) {
-    int i;
-    for (i = 0; i < 3; i++) {
-        printf("%d %d %d\n", a[i][0], a[i][1], a[i][2]);
+void debug_print_matrix_i3(int const a[3][3]) {
+    if (!debug_enabled()) return;
+    for (int i = 0; i < 3; i++) {
+        fprintf(stdout, "%d %d %d\n", a[i][0], a[i][1], a[i][2]);
     }
 }
 
-void dbg_print_vectors_d3(const double a[][3], int size) {
-    int i;
-    for (i = 0; i < size; i++) {
-        printf("%d: %f %f %f\n", i + 1, a[i][0], a[i][1], a[i][2]);
+void debug_print_vectors_d3(double const a[][3], int size) {
+    if (!debug_enabled()) return;
+    for (int i = 0; i < size; i++) {
+        fprintf(stdout, "%d: %f %f %f\n", i + 1, a[i][0], a[i][1], a[i][2]);
     }
 }
 
-void dbg_print_vector_d3(const double a[3]) {
-    printf("%f %f %f\n", a[0], a[1], a[2]);
+void debug_print_vector_d3(double const a[3]) {
+    if (!debug_enabled()) return;
+    fprintf(stdout, "%f %f %f\n", a[0], a[1], a[2]);
 }
 
-void dbg_print_vectors_with_label(const double a[][3], const int b[],
-                                  int size) {
-    int i;
-    for (i = 0; i < size; i++) {
-        printf("%d: %f %f %f\n", b[i], a[i][0], a[i][1], a[i][2]);
+void debug_print_vectors_with_label(double const a[][3], int const b[],
+                                    int size) {
+    if (!debug_enabled()) return;
+    for (int i = 0; i < size; i++) {
+        fprintf(stdout, "%d: %f %f %f\n", b[i], a[i][0], a[i][1], a[i][2]);
     }
 }
+void debug_print(char const* format, ...) {
+    if (!debug_enabled()) return;
+    va_list argptr;
+    va_start(argptr, format);
+    vfprintf(stdout, format, argptr);
+    va_end(argptr);
+}
+#endif
+
+#ifdef SPGWARNING
+void warning_print(char const* format, ...) {
+    if (!warning_enabled()) return;
+    va_list argptr;
+    va_start(argptr, format);
+    vfprintf(stderr, format, argptr);
+    va_end(argptr);
+}
+void warning_memory(char const* what) {
+    warning_print("Spglib: Memory could not be allocated: %s\n", what);
+}
+#endif
+
+#ifdef SPGINFO
+void info_print(char const* format, ...) {
+    if (!info_enabled()) return;
+    va_list argptr;
+    va_start(argptr, format);
+    vfprintf(stderr, format, argptr);
+    va_end(argptr);
+}
+#endif
diff --git a/src/debug.h b/src/debug.h
index 429f77aa4..fb46a0f70 100644
--- a/src/debug.h
+++ b/src/debug.h
@@ -1,71 +1,42 @@
-/* Copyright (C) 2008 Atsushi Togo */
-/* All rights reserved. */
+// Copyright (C) 2008 Atsushi Togo
+// This file is part of spglib.
+// SPDX-License-Identifier: BSD-3-Clause
 
-/* This file is part of spglib. */
+#pragma once
 
-/* Redistribution and use in source and binary forms, with or without */
-/* modification, are permitted provided that the following conditions */
-/* are met: */
+// If printing is disabled define empty inlined functions to be optimized out
+#ifndef SPGDEBUG
+static inline void debug_print_matrix_d3(double const a[3][3]) {}
 
-/* * Redistributions of source code must retain the above copyright */
-/*   notice, this list of conditions and the following disclaimer. */
+static inline void debug_print_matrix_i3(int const a[3][3]) {}
 
-/* * Redistributions in binary form must reproduce the above copyright */
-/*   notice, this list of conditions and the following disclaimer in */
-/*   the documentation and/or other materials provided with the */
-/*   distribution. */
+static inline void debug_print_vectors_d3(double const a[][3], int size) {}
 
-/* * Neither the name of the spglib project nor the names of its */
-/*   contributors may be used to endorse or promote products derived */
-/*   from this software without specific prior written permission. */
+static inline void debug_print_vector_d3(double const a[3]) {}
 
-/* THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS */
-/* "AS IS" AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT */
-/* LIMITED TO, THE IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS */
-/* FOR A PARTICULAR PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL THE */
-/* COPYRIGHT HOLDER OR CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, */
-/* INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, */
-/* BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; */
-/* LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER */
-/* CAUSED AND ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT */
-/* LIABILITY, OR TORT (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN */
-/* ANY WAY OUT OF THE USE OF THIS SOFTWARE, EVEN IF ADVISED OF THE */
-/* POSSIBILITY OF SUCH DAMAGE. */
-
-#ifndef __debug_H__
-#define __debug_H__
-
-#include <stdio.h>
-
-// Macros to either print or do nothing if in debug mode or not
-#ifdef SPGDEBUG
-#define debug_print(...) printf(__VA_ARGS__)
-#define debug_print_matrix_d3(a) dbg_print_matrix_d3(a)
-#define debug_print_matrix_i3(a) dbg_print_matrix_i3(a)
-#define debug_print_vector_d3(a) dbg_print_vector_d3(a)
-#define debug_print_vectors_d3(...) dbg_print_vectors_d3(__VA_ARGS__)
-#define debug_print_vectors_with_label(...) \
-    dbg_print_vectors_with_label(__VA_ARGS__)
-
-// Just to make sure these are never used, these definitions are #ifdef guarded
-void dbg_print_matrix_d3(const double a[3][3]);
-void dbg_print_matrix_i3(const int a[3][3]);
-void dbg_print_vector_d3(const double a[3]);
-void dbg_print_vectors_d3(const double a[][3], int size);
-void dbg_print_vectors_with_label(const double a[][3], const int b[], int size);
-
-#else
-#define debug_print(...)
-#define debug_print_matrix_d3(a)
-#define debug_print_matrix_i3(a)
-#define debug_print_vector_d3(a)
-#define debug_print_vectors_d3(...)
-#define debug_print_vectors_with_label(...)
+static inline void debug_print_vectors_with_label(double const a[][3],
+                                                  int const b[], int size) {}
+static inline void debug_print(char const* format, ...) {}
 #endif
-
-#ifdef SPGWARNING
-#define warning_print(...) fprintf(stderr, __VA_ARGS__)
-#else
-#define warning_print(...)
+#ifndef SPGWARNING
+static inline void warning_print(char const* format, ...) {}
+static inline void warning_memory(char const* what) {}
 #endif
+#ifndef SPGINFO
+static inline void info_print(char const* format, ...) {}
 #endif
+
+// Otherwise the print functions are proper functions
+// Main print interface
+void warning_print(char const* format, ...);
+void debug_print(char const* format, ...);
+void info_print(char const* format, ...);
+void debug_print_matrix_d3(double const a[3][3]);
+void debug_print_matrix_i3(int const a[3][3]);
+void debug_print_vector_d3(double const a[3]);
+void debug_print_vectors_d3(double const a[][3], int size);
+void debug_print_vectors_with_label(double const a[][3], int const b[],
+                                    int size);
+
+// Common messages
+void warning_memory(char const* what);
diff --git a/src/delaunay.c b/src/delaunay.c
index d31df12c3..d91978c0a 100644
--- a/src/delaunay.c
+++ b/src/delaunay.c
@@ -1,36 +1,6 @@
-/* Copyright (C) 2010 Atsushi Togo */
-/* All rights reserved. */
-
-/* This file is part of spglib. */
-
-/* Redistribution and use in source and binary forms, with or without */
-/* modification, are permitted provided that the following conditions */
-/* are met: */
-
-/* * Redistributions of source code must retain the above copyright */
-/*   notice, this list of conditions and the following disclaimer. */
-
-/* * Redistributions in binary form must reproduce the above copyright */
-/*   notice, this list of conditions and the following disclaimer in */
-/*   the documentation and/or other materials provided with the */
-/*   distribution. */
-
-/* * Neither the name of the spglib project nor the names of its */
-/*   contributors may be used to endorse or promote products derived */
-/*   from this software without specific prior written permission. */
-
-/* THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS */
-/* "AS IS" AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT */
-/* LIMITED TO, THE IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS */
-/* FOR A PARTICULAR PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL THE */
-/* COPYRIGHT HOLDER OR CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, */
-/* INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, */
-/* BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; */
-/* LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER */
-/* CAUSED AND ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT */
-/* LIABILITY, OR TORT (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN */
-/* ANY WAY OUT OF THE USE OF THIS SOFTWARE, EVEN IF ADVISED OF THE */
-/* POSSIBILITY OF SUCH DAMAGE. */
+// Copyright (C) 2010 Atsushi Togo
+// This file is part of spglib.
+// SPDX-License-Identifier: BSD-3-Clause
 
 #include "delaunay.h"
 
@@ -44,28 +14,28 @@
 
 #define ZERO_PREC 1e-10
 
-static int get_num_attempts();
+static int get_num_attempts(void);
 
-static int delaunay_reduce(double red_lattice[3][3], const double lattice[3][3],
-                           const int aperiodic_axis, const double symprec);
-static int delaunay_reduce_basis(double basis[4][3], const int lattice_rank,
-                                 const double symprec);
+static int delaunay_reduce(double red_lattice[3][3], double const lattice[3][3],
+                           int const aperiodic_axis, double const symprec);
+static int delaunay_reduce_basis(double basis[4][3], int const lattice_rank,
+                                 double const symprec);
 static void get_delaunay_shortest_vectors(double basis[4][3],
-                                          const int lattice_rank,
-                                          const double symprec);
-static int get_extended_basis(double basis[4][3], const double lattice[3][3],
-                              const int aperiodic_axis);
-static int delaunay_reduce_basis_2D(double basis[3][3], const int lattice_rank,
-                                    const double symprec);
+                                          int const lattice_rank,
+                                          double const symprec);
+static int get_extended_basis(double basis[4][3], double const lattice[3][3],
+                              int const aperiodic_axis);
+static int delaunay_reduce_basis_2D(double basis[3][3], int const lattice_rank,
+                                    double const symprec);
 static void get_delaunay_shortest_vectors_2D(double basis[3][3],
-                                             const double unique_vec[3],
-                                             const int lattice_rank,
-                                             const double symprec);
+                                             double const unique_vec[3],
+                                             int const lattice_rank,
+                                             double const symprec);
 static void get_extended_basis_2D(double basis[3][3],
-                                  const double lattice[3][2]);
+                                  double const lattice[3][2]);
 
-int get_num_attempts() {
-    const char *num_attempts_str = getenv("SPGLIB_NUM_ATTEMPTS");
+int get_num_attempts(void) {
+    char const *num_attempts_str = getenv("SPGLIB_NUM_ATTEMPTS");
     if (num_attempts_str != NULL) {
         // Try to parse the string as an integer
         char *end;
@@ -74,7 +44,7 @@ int get_num_attempts() {
         if (end != num_attempts_str && num_attempts > 0 &&
             num_attempts < INT_MAX)
             return (int)num_attempts;
-        warning_print("Could not parse SPGLIB_NUM_ATTEMPTS=%s\n",
+        warning_print("spglib: Could not parse SPGLIB_NUM_ATTEMPTS=%s\n",
                       num_attempts_str);
     }
     // Otherwise return default number of attempts
@@ -82,8 +52,8 @@ int get_num_attempts() {
 }
 
 /* Return 0 if failed */
-int del_delaunay_reduce(double min_lattice[3][3], const double lattice[3][3],
-                        const double symprec) {
+int del_delaunay_reduce(double min_lattice[3][3], double const lattice[3][3],
+                        double const symprec) {
     debug_print("del_delaunay_reduce (tolerance = %f):\n", symprec);
 
     return delaunay_reduce(min_lattice, lattice, -1, symprec);
@@ -91,8 +61,8 @@ int del_delaunay_reduce(double min_lattice[3][3], const double lattice[3][3],
 
 /* Return 0 if failed */
 int del_layer_delaunay_reduce(double min_lattice[3][3],
-                              const double lattice[3][3],
-                              const int aperiodic_axis, const double symprec) {
+                              double const lattice[3][3],
+                              int const aperiodic_axis, double const symprec) {
     debug_print("del_layer_delaunay_reduce (tolerance = %f):\n", symprec);
 
     return delaunay_reduce(min_lattice, lattice, aperiodic_axis, symprec);
@@ -101,8 +71,8 @@ int del_layer_delaunay_reduce(double min_lattice[3][3],
 /* Delaunay reduction */
 /* Reference can be found in International table A. */
 /* Return 0 if failed */
-static int delaunay_reduce(double red_lattice[3][3], const double lattice[3][3],
-                           const int aperiodic_axis, const double symprec) {
+static int delaunay_reduce(double red_lattice[3][3], double const lattice[3][3],
+                           int const aperiodic_axis, double const symprec) {
     int succeeded, lattice_rank;
     int tmp_mat_int[3][3];
     double volume;
@@ -147,8 +117,7 @@ static int delaunay_reduce(double red_lattice[3][3], const double lattice[3][3],
 
     volume = mat_get_determinant_d3(red_lattice);
     if (mat_Dabs(volume) < symprec) {
-        warning_print("spglib: Minimum lattice has no volume (line %d, %s).\n",
-                      __LINE__, __FILE__);
+        info_print("spglib: Minimum lattice has no volume.\n");
         goto err;
     }
 
@@ -165,10 +134,9 @@ static int delaunay_reduce(double red_lattice[3][3], const double lattice[3][3],
     mat_multiply_matrix_d3(tmp_mat, tmp_mat, orig_lattice);
     mat_cast_matrix_3d_to_3i(tmp_mat_int, tmp_mat);
     if (abs(mat_get_determinant_i3(tmp_mat_int)) != 1) {
-        warning_print(
+        info_print(
             "spglib: Determinant of Delaunay change of basis matrix "
-            "has to be 1 or -1 (line %d, %s).\n",
-            __LINE__, __FILE__);
+            "has to be 1 or -1.\n");
         goto err;
     }
 
@@ -182,8 +150,8 @@ static int delaunay_reduce(double red_lattice[3][3], const double lattice[3][3],
 //        exists, find the shortest two vectors inside period plane and the
 //        shortest one outside.
 static void get_delaunay_shortest_vectors(double basis[4][3],
-                                          const int lattice_rank,
-                                          const double symprec) {
+                                          int const lattice_rank,
+                                          double const symprec) {
     int i, j;
     double tmpmat[3][3], b[7][3], tmpvec[3];
 
@@ -279,8 +247,8 @@ static void get_delaunay_shortest_vectors(double basis[4][3],
 
 // If `lattice_rank==2`, assume `basis[2]` (b3) is along aperiodic axis.
 // TODO: Change `lattice_rank` to a more informative variable
-static int delaunay_reduce_basis(double basis[4][3], const int lattice_rank,
-                                 const double symprec) {
+static int delaunay_reduce_basis(double basis[4][3], int const lattice_rank,
+                                 double const symprec) {
     int i, j, k, l;
     double dot_product;
 
@@ -311,10 +279,10 @@ static int delaunay_reduce_basis(double basis[4][3], const int lattice_rank,
                      * affect the final results */
                     /* except the primitive cell is not a standard Delaunay
                      * cell, so just a warning. */
-                    warning_print(
+                    info_print(
                         "spglib: Dot product between basis %d, %d larger than "
-                        "0 (line %d, %s).\n",
-                        i + 1, j + 1, __LINE__, __FILE__);
+                        "0.\n",
+                        i + 1, j + 1);
                     debug_print_vectors_d3(basis, 4);
                 }
             }
@@ -327,8 +295,8 @@ static int delaunay_reduce_basis(double basis[4][3], const int lattice_rank,
 // @brief Get extended basis for three-dimensional Delaunay reduction.
 //        If exists, `aperiodic_axis` is temporarily moved to b3 (`basis[2]`).
 // @return lattice_rank Rank of `lattice`
-static int get_extended_basis(double basis[4][3], const double lattice[3][3],
-                              const int aperiodic_axis) {
+static int get_extended_basis(double basis[4][3], double const lattice[3][3],
+                              int const aperiodic_axis) {
     int i, j, lattice_rank;
 
     if (aperiodic_axis == -1) {
@@ -362,10 +330,10 @@ static int get_extended_basis(double basis[4][3], const double lattice[3][3],
 }
 
 int del_layer_delaunay_reduce_2D(double red_lattice[3][3],
-                                 const double lattice[3][3],
-                                 const int unique_axis,
-                                 const int aperiodic_axis,
-                                 const double symprec) {
+                                 double const lattice[3][3],
+                                 int const unique_axis,
+                                 int const aperiodic_axis,
+                                 double const symprec) {
     int succeeded, lattice_rank;
     double volume;
     double basis[3][3], lattice_2D[3][2], unique_vec[3];
@@ -431,8 +399,7 @@ int del_layer_delaunay_reduce_2D(double red_lattice[3][3],
 
     volume = mat_get_determinant_d3(red_lattice);
     if (mat_Dabs(volume) < symprec) {
-        warning_print("spglib: Minimum lattice has no volume (line %d, %s).\n",
-                      __LINE__, __FILE__);
+        info_print("spglib: Minimum lattice has no volume.\n");
         goto err;
     }
 
@@ -448,8 +415,8 @@ int del_layer_delaunay_reduce_2D(double red_lattice[3][3],
     return 0;
 }
 
-static int delaunay_reduce_basis_2D(double basis[3][3], const int lattice_rank,
-                                    const double symprec) {
+static int delaunay_reduce_basis_2D(double basis[3][3], int const lattice_rank,
+                                    double const symprec) {
     int i, j, k, l;
     double dot_product;
 
@@ -474,10 +441,10 @@ static int delaunay_reduce_basis_2D(double basis[3][3], const int lattice_rank,
                     }
                     return 0;
                 } else {
-                    warning_print(
+                    info_print(
                         "spglib: Dot product between basis %d, %d larger than "
-                        "0 (line %d, %s).\n",
-                        i + 1, j + 1, __LINE__, __FILE__);
+                        "0.\n",
+                        i + 1, j + 1);
                     debug_print_vectors_d3(basis, 3);
                 }
             }
@@ -488,9 +455,9 @@ static int delaunay_reduce_basis_2D(double basis[3][3], const int lattice_rank,
 }
 
 static void get_delaunay_shortest_vectors_2D(double basis[3][3],
-                                             const double unique_vec[3],
-                                             const int lattice_rank,
-                                             const double symprec) {
+                                             double const unique_vec[3],
+                                             int const lattice_rank,
+                                             double const symprec) {
     int i, j;
     double b[4][3], tmpmat[3][3];
     double tmpvec[3];
@@ -538,7 +505,7 @@ static void get_delaunay_shortest_vectors_2D(double basis[3][3],
 }
 
 static void get_extended_basis_2D(double basis[3][3],
-                                  const double lattice[3][2]) {
+                                  double const lattice[3][2]) {
     int i, j;
 
     for (i = 0; i < 2; i++) {
diff --git a/src/delaunay.h b/src/delaunay.h
index 06271cb9a..04d29dc24 100644
--- a/src/delaunay.h
+++ b/src/delaunay.h
@@ -1,47 +1,20 @@
-/* Copyright (C) 2010 Atsushi Togo */
-/* All rights reserved. */
-
-/* This file is part of spglib. */
-
-/* Redistribution and use in source and binary forms, with or without */
-/* modification, are permitted provided that the following conditions */
-/* are met: */
-
-/* * Redistributions of source code must retain the above copyright */
-/*   notice, this list of conditions and the following disclaimer. */
-
-/* * Redistributions in binary form must reproduce the above copyright */
-/*   notice, this list of conditions and the following disclaimer in */
-/*   the documentation and/or other materials provided with the */
-/*   distribution. */
-
-/* * Neither the name of the spglib project nor the names of its */
-/*   contributors may be used to endorse or promote products derived */
-/*   from this software without specific prior written permission. */
-
-/* THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS */
-/* "AS IS" AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT */
-/* LIMITED TO, THE IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS */
-/* FOR A PARTICULAR PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL THE */
-/* COPYRIGHT HOLDER OR CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, */
-/* INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, */
-/* BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; */
-/* LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER */
-/* CAUSED AND ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT */
-/* LIABILITY, OR TORT (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN */
-/* ANY WAY OUT OF THE USE OF THIS SOFTWARE, EVEN IF ADVISED OF THE */
-/* POSSIBILITY OF SUCH DAMAGE. */
+// Copyright (C) 2010 Atsushi Togo
+// This file is part of spglib.
+// SPDX-License-Identifier: BSD-3-Clause
 
 #ifndef __delaunay_H__
 #define __delaunay_H__
 
+#include "base.h"
 #include "mathfunc.h"
 
-int del_delaunay_reduce(double lattice_new[3][3], const double lattice[3][3],
-                        const double symprec);
-int del_layer_delaunay_reduce(double min_lattice[3][3],
-                              const double lattice[3][3],
-                              const int aperiodic_axis, const double symprec);
+SPG_API_TEST int del_delaunay_reduce(double lattice_new[3][3],
+                                     double const lattice[3][3],
+                                     double const symprec);
+SPG_API_TEST int del_layer_delaunay_reduce(double min_lattice[3][3],
+                                           double const lattice[3][3],
+                                           int const aperiodic_axis,
+                                           double const symprec);
 
 // @brief Delaunay reduction for monoclinic/oblique or monoclinic/rectangular
 // @param[out] red_lattice
@@ -56,9 +29,9 @@ int del_layer_delaunay_reduce(double min_lattice[3][3],
 //       k(=aperiodic_axis)}. j and k are delaunay reduced, which can be
 //       incomplete for Monoclinic/Rectangular
 int del_layer_delaunay_reduce_2D(double min_lattice[3][3],
-                                 const double lattice[3][3],
-                                 const int unique_axis,
-                                 const int aperiodic_axis,
-                                 const double symprec);
+                                 double const lattice[3][3],
+                                 int const unique_axis,
+                                 int const aperiodic_axis,
+                                 double const symprec);
 
 #endif
diff --git a/src/determination.c b/src/determination.c
index b408267b0..7deba0976 100644
--- a/src/determination.c
+++ b/src/determination.c
@@ -1,36 +1,6 @@
-/* Copyright (C) 2017 Atsushi Togo */
-/* All rights reserved. */
-
-/* This file is part of spglib. */
-
-/* Redistribution and use in source and binary forms, with or without */
-/* modification, are permitted provided that the following conditions */
-/* are met: */
-
-/* * Redistributions of source code must retain the above copyright */
-/*   notice, this list of conditions and the following disclaimer. */
-
-/* * Redistributions in binary form must reproduce the above copyright */
-/*   notice, this list of conditions and the following disclaimer in */
-/*   the documentation and/or other materials provided with the */
-/*   distribution. */
-
-/* * Neither the name of the spglib project nor the names of its */
-/*   contributors may be used to endorse or promote products derived */
-/*   from this software without specific prior written permission. */
-
-/* THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS */
-/* "AS IS" AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT */
-/* LIMITED TO, THE IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS */
-/* FOR A PARTICULAR PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL THE */
-/* COPYRIGHT HOLDER OR CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, */
-/* INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, */
-/* BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; */
-/* LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER */
-/* CAUSED AND ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT */
-/* LIABILITY, OR TORT (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN */
-/* ANY WAY OUT OF THE USE OF THIS SOFTWARE, EVEN IF ADVISED OF THE */
-/* POSSIBILITY OF SUCH DAMAGE. */
+// Copyright (C) 2017 Atsushi Togo
+// This file is part of spglib.
+// SPDX-License-Identifier: BSD-3-Clause
 
 #include "determination.h"
 
@@ -48,14 +18,14 @@
 #define ANGLE_REDUCE_RATE 0.95
 #define NUM_ATTEMPT 20
 
-static DataContainer *get_spacegroup_and_primitive(const Cell *cell,
-                                                   const int hall_number,
-                                                   const double symprec,
-                                                   const double angle_symprec);
+static DataContainer *get_spacegroup_and_primitive(Cell const *cell,
+                                                   int const hall_number,
+                                                   double const symprec,
+                                                   double const angle_symprec);
 
-DataContainer *det_determine_all(const Cell *cell, const int hall_number,
-                                 const double symprec,
-                                 const double angle_symprec) {
+DataContainer *det_determine_all(Cell const *cell, int const hall_number,
+                                 double const symprec,
+                                 double const angle_symprec) {
     int attempt;
     double tolerance;
     DataContainer *container;
@@ -77,9 +47,8 @@ DataContainer *det_determine_all(const Cell *cell, const int hall_number,
                          container->primitive->tolerance)) != NULL) {
                 goto found;
             }
-            warning_print(
-                "spglib: ref_get_exact_structure_and_symmetry failed.");
-            warning_print(" (line %d, %s).\n", __LINE__, __FILE__);
+            debug_print(
+                "spglib: ref_get_exact_structure_and_symmetry failed.\n");
             det_free_container(container);
             container = NULL;
         }
@@ -109,10 +78,10 @@ void det_free_container(DataContainer *container) {
 }
 
 /* NULL is returned if failed */
-static DataContainer *get_spacegroup_and_primitive(const Cell *cell,
-                                                   const int hall_number,
-                                                   const double symprec,
-                                                   const double angle_symprec) {
+static DataContainer *get_spacegroup_and_primitive(Cell const *cell,
+                                                   int const hall_number,
+                                                   double const symprec,
+                                                   double const angle_symprec) {
     int attempt;
     double tolerance, angle_tolerance;
     DataContainer *container;
@@ -122,7 +91,7 @@ static DataContainer *get_spacegroup_and_primitive(const Cell *cell,
     container = NULL;
 
     if ((container = (DataContainer *)malloc(sizeof(DataContainer))) == NULL) {
-        warning_print("spglib: Memory could not be allocated.");
+        warning_memory("container");
         return NULL;
     }
 
@@ -136,7 +105,6 @@ static DataContainer *get_spacegroup_and_primitive(const Cell *cell,
     for (attempt = 0; attempt < NUM_ATTEMPT; attempt++) {
         if ((container->primitive =
                  prm_get_primitive(cell, tolerance, angle_tolerance)) != NULL) {
-            debug_print("[line %d, %s]\n", __LINE__, __FILE__);
             debug_print("primitive lattice\n");
             debug_print_matrix_d3(container->primitive->cell->lattice);
 
@@ -151,9 +119,8 @@ static DataContainer *get_spacegroup_and_primitive(const Cell *cell,
             container->primitive = NULL;
         }
 
-        warning_print("spglib: Attempt %d tolerance = %f failed.", attempt,
-                      tolerance);
-        warning_print(" (line %d, %s).\n", __LINE__, __FILE__);
+        debug_print("spglib: Attempt %d tolerance = %f failed.\n", attempt,
+                    tolerance);
 
         tolerance *= REDUCE_RATE;
         if (angle_tolerance > 0) {
diff --git a/src/determination.h b/src/determination.h
index 6bcc5aafd..b8f856d85 100644
--- a/src/determination.h
+++ b/src/determination.h
@@ -1,36 +1,6 @@
-/* Copyright (C) 2017 Atsushi Togo */
-/* All rights reserved. */
-
-/* This file is part of spglib. */
-
-/* Redistribution and use in source and binary forms, with or without */
-/* modification, are permitted provided that the following conditions */
-/* are met: */
-
-/* * Redistributions of source code must retain the above copyright */
-/*   notice, this list of conditions and the following disclaimer. */
-
-/* * Redistributions in binary form must reproduce the above copyright */
-/*   notice, this list of conditions and the following disclaimer in */
-/*   the documentation and/or other materials provided with the */
-/*   distribution. */
-
-/* * Neither the name of the spglib project nor the names of its */
-/*   contributors may be used to endorse or promote products derived */
-/*   from this software without specific prior written permission. */
-
-/* THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS */
-/* "AS IS" AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT */
-/* LIMITED TO, THE IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS */
-/* FOR A PARTICULAR PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL THE */
-/* COPYRIGHT HOLDER OR CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, */
-/* INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, */
-/* BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; */
-/* LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER */
-/* CAUSED AND ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT */
-/* LIABILITY, OR TORT (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN */
-/* ANY WAY OUT OF THE USE OF THIS SOFTWARE, EVEN IF ADVISED OF THE */
-/* POSSIBILITY OF SUCH DAMAGE. */
+// Copyright (C) 2017 Atsushi Togo
+// This file is part of spglib.
+// SPDX-License-Identifier: BSD-3-Clause
 
 #ifndef __determination_H__
 #define __determination_H__
@@ -46,9 +16,9 @@ typedef struct {
     ExactStructure *exact_structure;
 } DataContainer;
 
-DataContainer *det_determine_all(const Cell *cell, const int hall_number,
-                                 const double symprec,
-                                 const double angle_symprec);
+DataContainer *det_determine_all(Cell const *cell, int const hall_number,
+                                 double const symprec,
+                                 double const angle_symprec);
 void det_free_container(DataContainer *container);
 
 #endif
diff --git a/src/hall_symbol.c b/src/hall_symbol.c
index 981dec540..13ff460f9 100644
--- a/src/hall_symbol.c
+++ b/src/hall_symbol.c
@@ -1,36 +1,6 @@
-/* Copyright (C) 2010 Atsushi Togo */
-/* All rights reserved. */
-
-/* This file is part of spglib. */
-
-/* Redistribution and use in source and binary forms, with or without */
-/* modification, are permitted provided that the following conditions */
-/* are met: */
-
-/* * Redistributions of source code must retain the above copyright */
-/*   notice, this list of conditions and the following disclaimer. */
-
-/* * Redistributions in binary form must reproduce the above copyright */
-/*   notice, this list of conditions and the following disclaimer in */
-/*   the documentation and/or other materials provided with the */
-/*   distribution. */
-
-/* * Neither the name of the spglib project nor the names of its */
-/*   contributors may be used to endorse or promote products derived */
-/*   from this software without specific prior written permission. */
-
-/* THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS */
-/* "AS IS" AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT */
-/* LIMITED TO, THE IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS */
-/* FOR A PARTICULAR PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL THE */
-/* COPYRIGHT HOLDER OR CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, */
-/* INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, */
-/* BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; */
-/* LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER */
-/* CAUSED AND ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT */
-/* LIABILITY, OR TORT (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN */
-/* ANY WAY OUT OF THE USE OF THIS SOFTWARE, EVEN IF ADVISED OF THE */
-/* POSSIBILITY OF SUCH DAMAGE. */
+// Copyright (C) 2010 Atsushi Togo
+// This file is part of spglib.
+// SPDX-License-Identifier: BSD-3-Clause
 
 #include "hall_symbol.h"
 
@@ -8522,80 +8492,80 @@ static int cubic_generators[][3][9] = {
 };
 
 static int find_hall_symbol(double origin_shift[3],
-                            const double bravais_lattice[3][3],
-                            const int hall_number, const Centering centering,
-                            const Symmetry *symmetry, const double symprec);
-static int is_hall_symbol(double shift[3], const int hall_number,
-                          const double primitive_lattice[3][3],
-                          const Symmetry *symmetry, const Centering centering,
-                          const int generators[3][9], const double VSpU[3][9],
-                          const double symprec);
-static int is_hall_symbol_cubic(double shift[3], const int hall_number,
-                                const double primitive_lattice[3][3],
-                                const Symmetry *symmetry,
-                                const Centering centering,
-                                const double symprec);
-static int is_hall_symbol_hexa(double shift[3], const int hall_number,
-                               const double primitive_lattice[3][3],
-                               const Symmetry *symmetry, const double symprec);
-static int is_hall_symbol_rhombo(double shift[3], const int hall_number,
-                                 const double primitive_lattice[3][3],
-                                 const Symmetry *symmetry,
-                                 const double symprec);
-static int is_hall_symbol_trigonal(double shift[3], const int hall_number,
-                                   const double primitive_lattice[3][3],
-                                   const Symmetry *symmetry,
-                                   const double symprec);
-static int is_hall_symbol_tetra(double shift[3], const int hall_number,
-                                const double primitive_lattice[3][3],
-                                const Symmetry *symmetry,
-                                const Centering centering,
-                                const double symprec);
-static int is_hall_symbol_ortho(double shift[3], const int hall_number,
-                                const double primitive_lattice[3][3],
-                                const Symmetry *symmetry,
-                                const Centering centering,
-                                const double symprec);
-static int is_hall_symbol_monocli(double shift[3], const int hall_number,
-                                  const double primitive_lattice[3][3],
-                                  const Symmetry *symmetry,
-                                  const Centering centering,
-                                  const double symprec);
-static int is_hall_symbol_tricli(double shift[3], const int hall_number,
-                                 const double primitive_lattice[3][3],
-                                 const Symmetry *symmetry,
-                                 const double symprec);
-static int get_translations(double trans[3][3], const Symmetry *symmetry,
-                            const int rot[3][3][3]);
+                            double const bravais_lattice[3][3],
+                            int const hall_number, Centering const centering,
+                            Symmetry const *symmetry, double const symprec);
+static int is_hall_symbol(double shift[3], int const hall_number,
+                          double const primitive_lattice[3][3],
+                          Symmetry const *symmetry, Centering const centering,
+                          int const generators[3][9], double const VSpU[3][9],
+                          double const symprec);
+static int is_hall_symbol_cubic(double shift[3], int const hall_number,
+                                double const primitive_lattice[3][3],
+                                Symmetry const *symmetry,
+                                Centering const centering,
+                                double const symprec);
+static int is_hall_symbol_hexa(double shift[3], int const hall_number,
+                               double const primitive_lattice[3][3],
+                               Symmetry const *symmetry, double const symprec);
+static int is_hall_symbol_rhombo(double shift[3], int const hall_number,
+                                 double const primitive_lattice[3][3],
+                                 Symmetry const *symmetry,
+                                 double const symprec);
+static int is_hall_symbol_trigonal(double shift[3], int const hall_number,
+                                   double const primitive_lattice[3][3],
+                                   Symmetry const *symmetry,
+                                   double const symprec);
+static int is_hall_symbol_tetra(double shift[3], int const hall_number,
+                                double const primitive_lattice[3][3],
+                                Symmetry const *symmetry,
+                                Centering const centering,
+                                double const symprec);
+static int is_hall_symbol_ortho(double shift[3], int const hall_number,
+                                double const primitive_lattice[3][3],
+                                Symmetry const *symmetry,
+                                Centering const centering,
+                                double const symprec);
+static int is_hall_symbol_monocli(double shift[3], int const hall_number,
+                                  double const primitive_lattice[3][3],
+                                  Symmetry const *symmetry,
+                                  Centering const centering,
+                                  double const symprec);
+static int is_hall_symbol_tricli(double shift[3], int const hall_number,
+                                 double const primitive_lattice[3][3],
+                                 Symmetry const *symmetry,
+                                 double const symprec);
+static int get_translations(double trans[3][3], Symmetry const *symmetry,
+                            int const rot[3][3][3]);
 static void transform_translation(double trans_reduced[3],
-                                  const Centering centering,
-                                  const double trans[3]);
+                                  Centering const centering,
+                                  double const trans[3]);
 static void transform_rotation(double rot_reduced[3][3],
-                               const Centering centering, const int rot[3][3]);
-static int get_origin_shift(double shift[3], const int hall_number,
-                            const int rot[3][3][3], const double trans[3][3],
-                            const Centering centering, const double VSpU[3][9]);
-static void unpack_generators(int rot[3][3][3], const int generators[3][9]);
-static int set_dw(double dw[3], const int operation_index[2],
-                  const int rot[3][3], const double trans[3],
-                  const Centering centering);
-static int is_match_database(const int hall_number, const double shift[3],
-                             const double primitive_lattice[3][3],
-                             const Centering centering,
-                             const Symmetry *symmetry, const double symprec);
+                               Centering const centering, int const rot[3][3]);
+static int get_origin_shift(double shift[3], int const hall_number,
+                            int const rot[3][3][3], double const trans[3][3],
+                            Centering const centering, double const VSpU[3][9]);
+static void unpack_generators(int rot[3][3][3], int const generators[3][9]);
+static int set_dw(double dw[3], int const operation_index[2],
+                  int const rot[3][3], double const trans[3],
+                  Centering const centering);
+static int is_match_database(int const hall_number, double const shift[3],
+                             double const primitive_lattice[3][3],
+                             Centering const centering,
+                             Symmetry const *symmetry, double const symprec);
 
 int hal_match_hall_symbol_db(double origin_shift[3],
-                             const double bravais_lattice[3][3],
-                             const int hall_number, const Centering centering,
-                             const Symmetry *symmetry, const double symprec) {
+                             double const bravais_lattice[3][3],
+                             int const hall_number, Centering const centering,
+                             Symmetry const *symmetry, double const symprec) {
     return find_hall_symbol(origin_shift, bravais_lattice, hall_number,
                             centering, symmetry, symprec);
 }
 
 static int find_hall_symbol(double origin_shift[3],
-                            const double bravais_lattice[3][3],
-                            const int hall_number, const Centering centering,
-                            const Symmetry *symmetry, const double symprec) {
+                            double const bravais_lattice[3][3],
+                            int const hall_number, Centering const centering,
+                            Symmetry const *symmetry, double const symprec) {
     double primitive_lattice[3][3];
 
     switch (centering) {
@@ -8741,11 +8711,11 @@ static int find_hall_symbol(double origin_shift[3],
     return 1;
 }
 
-static int is_hall_symbol_cubic(double shift[3], const int hall_number,
-                                const double primitive_lattice[3][3],
-                                const Symmetry *symmetry,
-                                const Centering centering,
-                                const double symprec) {
+static int is_hall_symbol_cubic(double shift[3], int const hall_number,
+                                double const primitive_lattice[3][3],
+                                Symmetry const *symmetry,
+                                Centering const centering,
+                                double const symprec) {
     int i;
 
     for (i = 0; i < 10; i++) {
@@ -8780,9 +8750,9 @@ static int is_hall_symbol_cubic(double shift[3], const int hall_number,
     return 1;
 }
 
-static int is_hall_symbol_hexa(double shift[3], const int hall_number,
-                               const double primitive_lattice[3][3],
-                               const Symmetry *symmetry, const double symprec) {
+static int is_hall_symbol_hexa(double shift[3], int const hall_number,
+                               double const primitive_lattice[3][3],
+                               Symmetry const *symmetry, double const symprec) {
     int i;
 
     for (i = 0; i < 8; i++) {
@@ -8796,10 +8766,10 @@ static int is_hall_symbol_hexa(double shift[3], const int hall_number,
     return 0;
 }
 
-static int is_hall_symbol_trigonal(double shift[3], const int hall_number,
-                                   const double primitive_lattice[3][3],
-                                   const Symmetry *symmetry,
-                                   const double symprec) {
+static int is_hall_symbol_trigonal(double shift[3], int const hall_number,
+                                   double const primitive_lattice[3][3],
+                                   Symmetry const *symmetry,
+                                   double const symprec) {
     int i;
 
     for (i = 0; i < 13; i++) {
@@ -8813,10 +8783,10 @@ static int is_hall_symbol_trigonal(double shift[3], const int hall_number,
     return 0;
 }
 
-static int is_hall_symbol_rhombo(double shift[3], const int hall_number,
-                                 const double primitive_lattice[3][3],
-                                 const Symmetry *symmetry,
-                                 const double symprec) {
+static int is_hall_symbol_rhombo(double shift[3], int const hall_number,
+                                 double const primitive_lattice[3][3],
+                                 Symmetry const *symmetry,
+                                 double const symprec) {
     int i;
 
     if (hall_number == 433 || hall_number == 436 || hall_number == 444 ||
@@ -8844,11 +8814,11 @@ static int is_hall_symbol_rhombo(double shift[3], const int hall_number,
     return 0;
 }
 
-static int is_hall_symbol_tetra(double shift[3], const int hall_number,
-                                const double primitive_lattice[3][3],
-                                const Symmetry *symmetry,
-                                const Centering centering,
-                                const double symprec) {
+static int is_hall_symbol_tetra(double shift[3], int const hall_number,
+                                double const primitive_lattice[3][3],
+                                Symmetry const *symmetry,
+                                Centering const centering,
+                                double const symprec) {
     int i;
 
     for (i = 0; i < 8; i++) {
@@ -8872,11 +8842,11 @@ static int is_hall_symbol_tetra(double shift[3], const int hall_number,
     return 0;
 }
 
-static int is_hall_symbol_ortho(double shift[3], const int hall_number,
-                                const double primitive_lattice[3][3],
-                                const Symmetry *symmetry,
-                                const Centering centering,
-                                const double symprec) {
+static int is_hall_symbol_ortho(double shift[3], int const hall_number,
+                                double const primitive_lattice[3][3],
+                                Symmetry const *symmetry,
+                                Centering const centering,
+                                double const symprec) {
     int i;
 
     for (i = 0; i < 5; i++) {
@@ -8932,11 +8902,11 @@ static int is_hall_symbol_ortho(double shift[3], const int hall_number,
     return 0;
 }
 
-static int is_hall_symbol_monocli(double shift[3], const int hall_number,
-                                  const double primitive_lattice[3][3],
-                                  const Symmetry *symmetry,
-                                  const Centering centering,
-                                  const double symprec) {
+static int is_hall_symbol_monocli(double shift[3], int const hall_number,
+                                  double const primitive_lattice[3][3],
+                                  Symmetry const *symmetry,
+                                  Centering const centering,
+                                  double const symprec) {
     int i;
 
     for (i = 0; i < 9; i++) {
@@ -8984,10 +8954,10 @@ static int is_hall_symbol_monocli(double shift[3], const int hall_number,
     return 0;
 }
 
-static int is_hall_symbol_tricli(double shift[3], const int hall_number,
-                                 const double primitive_lattice[3][3],
-                                 const Symmetry *symmetry,
-                                 const double symprec) {
+static int is_hall_symbol_tricli(double shift[3], int const hall_number,
+                                 double const primitive_lattice[3][3],
+                                 Symmetry const *symmetry,
+                                 double const symprec) {
     int i;
 
     for (i = 0; i < 2; i++) {
@@ -9001,7 +8971,7 @@ static int is_hall_symbol_tricli(double shift[3], const int hall_number,
     return 0;
 }
 
-static void unpack_generators(int rot[3][3][3], const int generators[3][9]) {
+static void unpack_generators(int rot[3][3][3], int const generators[3][9]) {
     int i, j, k;
     for (i = 0; i < 3; i++) {
         for (j = 0; j < 3; j++) {
@@ -9012,17 +8982,16 @@ static void unpack_generators(int rot[3][3][3], const int generators[3][9]) {
     }
 }
 
-static int is_hall_symbol(double shift[3], const int hall_number,
-                          const double primitive_lattice[3][3],
-                          const Symmetry *symmetry, const Centering centering,
-                          const int generators[3][9], const double VSpU[3][9],
-                          const double symprec) {
+static int is_hall_symbol(double shift[3], int const hall_number,
+                          double const primitive_lattice[3][3],
+                          Symmetry const *symmetry, Centering const centering,
+                          int const generators[3][9], double const VSpU[3][9],
+                          double const symprec) {
     int is_origin_shift;
     int operation_index[2];
     int rot[3][3][3];
     double trans[3][3];
 
-    debug_print("[line %d, %s]\n", __LINE__, __FILE__);
     debug_print("primitive lattice\n");
     debug_print_matrix_d3(primitive_lattice);
 
@@ -9051,18 +9020,17 @@ static int is_hall_symbol(double shift[3], const int hall_number,
     return 0;
 
 found:
-    debug_print("[line %d, %s]\n", __LINE__, __FILE__);
     debug_print("origin shift\n");
     debug_print_vector_d3(shift);
 
     return 1;
 }
 
-static int get_translations(double trans[3][3], const Symmetry *symmetry,
-                            const int rot[3][3][3]) {
+static int get_translations(double trans[3][3], Symmetry const *symmetry,
+                            int const rot[3][3][3]) {
     int i, j;
     int is_found;
-    static const int zero[3][3] = {
+    static int const zero[3][3] = {
         {0, 0, 0},
         {0, 0, 0},
         {0, 0, 0},
@@ -9099,8 +9067,8 @@ static int get_translations(double trans[3][3], const Symmetry *symmetry,
 }
 
 static void transform_translation(double trans_reduced[3],
-                                  const Centering centering,
-                                  const double trans[3]) {
+                                  Centering const centering,
+                                  double const trans[3]) {
     /* This is done in get_origin_shift
     int i;
     */
@@ -9139,7 +9107,7 @@ static void transform_translation(double trans_reduced[3],
 }
 
 static void transform_rotation(double rot_reduced[3][3],
-                               const Centering centering, const int rot[3][3]) {
+                               Centering const centering, int const rot[3][3]) {
     mat_cast_matrix_3i_to_3d(rot_reduced, rot);
     if (centering != PRIMITIVE) {
         switch (centering) {
@@ -9173,10 +9141,10 @@ static void transform_rotation(double rot_reduced[3][3],
     }
 }
 
-static int get_origin_shift(double shift[3], const int hall_number,
-                            const int rot[3][3][3], const double trans[3][3],
-                            const Centering centering,
-                            const double VSpU[3][9]) {
+static int get_origin_shift(double shift[3], int const hall_number,
+                            int const rot[3][3][3], double const trans[3][3],
+                            Centering const centering,
+                            double const VSpU[3][9]) {
     int i, j;
     int operation_index[2];
     double dw[9], tmp_dw[3];
@@ -9220,9 +9188,9 @@ static int get_origin_shift(double shift[3], const int hall_number,
     return 0;
 }
 
-static int set_dw(double dw[3], const int operation_index[2],
-                  const int rot[3][3], const double trans[3],
-                  const Centering centering) {
+static int set_dw(double dw[3], int const operation_index[2],
+                  int const rot[3][3], double const trans[3],
+                  Centering const centering) {
     int i, j;
     int rot_db[3][3];
     double trans_db[3], trans_prim[3], trans_db_prim[3];
@@ -9247,11 +9215,11 @@ static int set_dw(double dw[3], const int operation_index[2],
     return 1;
 }
 
-static int is_match_database(const int hall_number,
-                             const double origin_shift[3],
-                             const double primitive_lattice[3][3],
-                             const Centering centering,
-                             const Symmetry *symmetry, const double symprec) {
+static int is_match_database(int const hall_number,
+                             double const origin_shift[3],
+                             double const primitive_lattice[3][3],
+                             Centering const centering,
+                             Symmetry const *symmetry, double const symprec) {
     int i, j, k, is_found;
     int operation_index[2];
     int rot_db[3][3];
diff --git a/src/hall_symbol.h b/src/hall_symbol.h
index 72a9f62d1..b9f15d328 100644
--- a/src/hall_symbol.h
+++ b/src/hall_symbol.h
@@ -1,36 +1,6 @@
-/* Copyright (C) 2010 Atsushi Togo */
-/* All rights reserved. */
-
-/* This file is part of spglib. */
-
-/* Redistribution and use in source and binary forms, with or without */
-/* modification, are permitted provided that the following conditions */
-/* are met: */
-
-/* * Redistributions of source code must retain the above copyright */
-/*   notice, this list of conditions and the following disclaimer. */
-
-/* * Redistributions in binary form must reproduce the above copyright */
-/*   notice, this list of conditions and the following disclaimer in */
-/*   the documentation and/or other materials provided with the */
-/*   distribution. */
-
-/* * Neither the name of the spglib project nor the names of its */
-/*   contributors may be used to endorse or promote products derived */
-/*   from this software without specific prior written permission. */
-
-/* THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS */
-/* "AS IS" AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT */
-/* LIMITED TO, THE IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS */
-/* FOR A PARTICULAR PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL THE */
-/* COPYRIGHT HOLDER OR CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, */
-/* INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, */
-/* BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; */
-/* LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER */
-/* CAUSED AND ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT */
-/* LIABILITY, OR TORT (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN */
-/* ANY WAY OUT OF THE USE OF THIS SOFTWARE, EVEN IF ADVISED OF THE */
-/* POSSIBILITY OF SUCH DAMAGE. */
+// Copyright (C) 2010 Atsushi Togo
+// This file is part of spglib.
+// SPDX-License-Identifier: BSD-3-Clause
 
 #ifndef __hall_symbol_H__
 #define __hall_symbol_H__
@@ -40,8 +10,8 @@
 #include "symmetry.h"
 
 int hal_match_hall_symbol_db(double origin_shift[3],
-                             const double bravais_lattice[3][3],
-                             const int hall_number, const Centering centering,
-                             const Symmetry *symmetry, const double symprec);
+                             double const bravais_lattice[3][3],
+                             int const hall_number, Centering const centering,
+                             Symmetry const *symmetry, double const symprec);
 
 #endif
diff --git a/src/kgrid.c b/src/kgrid.c
index 46caee0df..f7cbd4b00 100644
--- a/src/kgrid.c
+++ b/src/kgrid.c
@@ -1,68 +1,38 @@
-/* Copyright (C) 2015 Atsushi Togo */
-/* All rights reserved. */
-
-/* This file was originally part of spglib and is part of kspclib. */
-
-/* Redistribution and use in source and binary forms, with or without */
-/* modification, are permitted provided that the following conditions */
-/* are met: */
-
-/* * Redistributions of source code must retain the above copyright */
-/*   notice, this list of conditions and the following disclaimer. */
-
-/* * Redistributions in binary form must reproduce the above copyright */
-/*   notice, this list of conditions and the following disclaimer in */
-/*   the documentation and/or other materials provided with the */
-/*   distribution. */
-
-/* * Neither the name of the kspclib project nor the names of its */
-/*   contributors may be used to endorse or promote products derived */
-/*   from this software without specific prior written permission. */
-
-/* THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS */
-/* "AS IS" AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT */
-/* LIMITED TO, THE IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS */
-/* FOR A PARTICULAR PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL THE */
-/* COPYRIGHT HOLDER OR CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, */
-/* INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, */
-/* BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; */
-/* LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER */
-/* CAUSED AND ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT */
-/* LIABILITY, OR TORT (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN */
-/* ANY WAY OUT OF THE USE OF THIS SOFTWARE, EVEN IF ADVISED OF THE */
-/* POSSIBILITY OF SUCH DAMAGE. */
+// Copyright (C) 2015 Atsushi Togo
+// This file is part of spglib.
+// SPDX-License-Identifier: BSD-3-Clause
 
 #include "kgrid.h"
 
 #include <assert.h>
 #include <stddef.h>
 
-static void get_all_grid_addresses(int grid_address[][3], const int mesh[3]);
-static size_t get_grid_point_double_mesh(const int address_double[3],
-                                         const int mesh[3]);
-static size_t get_grid_point_single_mesh(const int address[3],
-                                         const int mesh[3]);
-static void modulo_i3(int v[3], const int m[3]);
-static void reduce_grid_address(int address[3], const int mesh[3]);
-static void reduce_grid_address_double(int address[3], const int mesh[3]);
+static void get_all_grid_addresses(int grid_address[][3], int const mesh[3]);
+static size_t get_grid_point_double_mesh(int const address_double[3],
+                                         int const mesh[3]);
+static size_t get_grid_point_single_mesh(int const address[3],
+                                         int const mesh[3]);
+static void modulo_i3(int v[3], int const m[3]);
+static void reduce_grid_address(int address[3], int const mesh[3]);
+static void reduce_grid_address_double(int address[3], int const mesh[3]);
 
-void kgd_get_all_grid_addresses(int grid_address[][3], const int mesh[3]) {
+void kgd_get_all_grid_addresses(int grid_address[][3], int const mesh[3]) {
     get_all_grid_addresses(grid_address, mesh);
 }
 
-int kgd_get_grid_point_double_mesh(const int address_double[3],
-                                   const int mesh[3]) {
+int kgd_get_grid_point_double_mesh(int const address_double[3],
+                                   int const mesh[3]) {
     return get_grid_point_double_mesh(address_double, mesh);
 }
 
-size_t kgd_get_dense_grid_point_double_mesh(const int address_double[3],
-                                            const int mesh[3]) {
+size_t kgd_get_dense_grid_point_double_mesh(int const address_double[3],
+                                            int const mesh[3]) {
     return get_grid_point_double_mesh(address_double, mesh);
 }
 
 void kgd_get_grid_address_double_mesh(int address_double[3],
-                                      const int address[3], const int mesh[3],
-                                      const int is_shift[3]) {
+                                      int const address[3], int const mesh[3],
+                                      int const is_shift[3]) {
     int i;
 
     for (i = 0; i < 3; i++) {
@@ -71,7 +41,7 @@ void kgd_get_grid_address_double_mesh(int address_double[3],
     reduce_grid_address_double(address_double, mesh);
 }
 
-static void get_all_grid_addresses(int grid_address[][3], const int mesh[3]) {
+static void get_all_grid_addresses(int grid_address[][3], int const mesh[3]) {
     int i, j, k;
     size_t grid_point;
     int address[3];
@@ -95,8 +65,8 @@ static void get_all_grid_addresses(int grid_address[][3], const int mesh[3]) {
     }
 }
 
-static size_t get_grid_point_double_mesh(const int address_double[3],
-                                         const int mesh[3]) {
+static size_t get_grid_point_double_mesh(int const address_double[3],
+                                         int const mesh[3]) {
     int i;
     int address[3];
 
@@ -112,8 +82,8 @@ static size_t get_grid_point_double_mesh(const int address_double[3],
     return get_grid_point_single_mesh(address, mesh);
 }
 
-static size_t get_grid_point_single_mesh(const int address[3],
-                                         const int mesh[3]) {
+static size_t get_grid_point_single_mesh(int const address[3],
+                                         int const mesh[3]) {
 #ifndef GRID_ORDER_XYZ
     return (address[2] * mesh[0] * (size_t)(mesh[1]) + address[1] * mesh[0] +
             address[0]);
@@ -123,7 +93,7 @@ static size_t get_grid_point_single_mesh(const int address[3],
 #endif
 }
 
-static void modulo_i3(int v[3], const int m[3]) {
+static void modulo_i3(int v[3], int const m[3]) {
     int i;
 
     for (i = 0; i < 3; i++) {
@@ -135,7 +105,7 @@ static void modulo_i3(int v[3], const int m[3]) {
     }
 }
 
-static void reduce_grid_address(int address[3], const int mesh[3]) {
+static void reduce_grid_address(int address[3], int const mesh[3]) {
     int i;
 
     for (i = 0; i < 3; i++) {
@@ -147,7 +117,7 @@ static void reduce_grid_address(int address[3], const int mesh[3]) {
     }
 }
 
-static void reduce_grid_address_double(int address[3], const int mesh[3]) {
+static void reduce_grid_address_double(int address[3], int const mesh[3]) {
     int i;
 
     for (i = 0; i < 3; i++) {
diff --git a/src/kgrid.h b/src/kgrid.h
index 7a1284b1c..26339ebfa 100644
--- a/src/kgrid.h
+++ b/src/kgrid.h
@@ -1,36 +1,6 @@
-/* Copyright (C) 2015 Atsushi Togo */
-/* All rights reserved. */
-
-/* This file was originally part of spglib and is part of kspclib. */
-
-/* Redistribution and use in source and binary forms, with or without */
-/* modification, are permitted provided that the following conditions */
-/* are met: */
-
-/* * Redistributions of source code must retain the above copyright */
-/*   notice, this list of conditions and the following disclaimer. */
-
-/* * Redistributions in binary form must reproduce the above copyright */
-/*   notice, this list of conditions and the following disclaimer in */
-/*   the documentation and/or other materials provided with the */
-/*   distribution. */
-
-/* * Neither the name of the kspclib project nor the names of its */
-/*   contributors may be used to endorse or promote products derived */
-/*   from this software without specific prior written permission. */
-
-/* THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS */
-/* "AS IS" AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT */
-/* LIMITED TO, THE IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS */
-/* FOR A PARTICULAR PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL THE */
-/* COPYRIGHT HOLDER OR CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, */
-/* INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, */
-/* BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; */
-/* LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER */
-/* CAUSED AND ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT */
-/* LIABILITY, OR TORT (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN */
-/* ANY WAY OUT OF THE USE OF THIS SOFTWARE, EVEN IF ADVISED OF THE */
-/* POSSIBILITY OF SUCH DAMAGE. */
+// Copyright (C) 2015 Atsushi Togo
+// This file is part of spglib.
+// SPDX-License-Identifier: BSD-3-Clause
 
 #ifndef __kgrid_H__
 #define __kgrid_H__
@@ -72,13 +42,13 @@
 /* without GRID_BOUNDARY_AS_NEGATIVE, e.g., [-2, -1, 0, 1, 2, 3]. */
 /* with GRID_BOUNDARY_AS_NEGATIVE, e.g., [-3, -2, -1, 0, 1, 2]. */
 
-void kgd_get_all_grid_addresses(int grid_address[][3], const int mesh[3]);
-int kgd_get_grid_point_double_mesh(const int address_double[3],
-                                   const int mesh[3]);
-size_t kgd_get_dense_grid_point_double_mesh(const int address_double[3],
-                                            const int mesh[3]);
+void kgd_get_all_grid_addresses(int grid_address[][3], int const mesh[3]);
+int kgd_get_grid_point_double_mesh(int const address_double[3],
+                                   int const mesh[3]);
+size_t kgd_get_dense_grid_point_double_mesh(int const address_double[3],
+                                            int const mesh[3]);
 void kgd_get_grid_address_double_mesh(int address_double[3],
-                                      const int address[3], const int mesh[3],
-                                      const int is_shift[3]);
+                                      int const address[3], int const mesh[3],
+                                      int const is_shift[3]);
 
 #endif
diff --git a/src/kpoint.c b/src/kpoint.c
index 63b3d1039..4f5a10750 100644
--- a/src/kpoint.c
+++ b/src/kpoint.c
@@ -1,53 +1,16 @@
-/* Copyright (C) 2008 Atsushi Togo */
-/* All rights reserved. */
-
-/* This file is part of spglib. */
-
-/* Redistribution and use in source and binary forms, with or without */
-/* modification, are permitted provided that the following conditions */
-/* are met: */
-
-/* * Redistributions of source code must retain the above copyright */
-/*   notice, this list of conditions and the following disclaimer. */
-
-/* * Redistributions in binary form must reproduce the above copyright */
-/*   notice, this list of conditions and the following disclaimer in */
-/*   the documentation and/or other materials provided with the */
-/*   distribution. */
-
-/* * Neither the name of the spglib project nor the names of its */
-/*   contributors may be used to endorse or promote products derived */
-/*   from this software without specific prior written permission. */
-
-/* THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS */
-/* "AS IS" AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT */
-/* LIMITED TO, THE IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS */
-/* FOR A PARTICULAR PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL THE */
-/* COPYRIGHT HOLDER OR CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, */
-/* INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, */
-/* BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; */
-/* LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER */
-/* CAUSED AND ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT */
-/* LIABILITY, OR TORT (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN */
-/* ANY WAY OUT OF THE USE OF THIS SOFTWARE, EVEN IF ADVISED OF THE */
-/* POSSIBILITY OF SUCH DAMAGE. */
+// Copyright (C) 2008 Atsushi Togo
+// This file is part of spglib.
+// SPDX-License-Identifier: BSD-3-Clause
 
 #include "kpoint.h"
 
 #include <stddef.h>
-#include <stdio.h>
 #include <stdlib.h>
 
+#include "debug.h"
 #include "kgrid.h"
 #include "mathfunc.h"
 
-#ifdef KPTWARNING
-#include <stdio.h>
-#define warning_print(...) fprintf(stderr, __VA_ARGS__)
-#else
-#define warning_print(...)
-#endif
-
 #define KPT_NUM_BZ_SEARCH_SPACE 125
 
 static int bz_search_space[KPT_NUM_BZ_SEARCH_SPACE][3] = {
@@ -77,33 +40,33 @@ static int bz_search_space[KPT_NUM_BZ_SEARCH_SPACE][3] = {
     {-1, -2, 0}, {-1, -2, 1}, {-1, -2, 2}, {-1, -2, -2}, {-1, -2, -1},
     {-1, -1, 0}, {-1, -1, 1}, {-1, -1, 2}, {-1, -1, -2}, {-1, -1, -1}};
 
-static MatINT *get_point_group_reciprocal(const MatINT *rotations,
-                                          const int is_time_reversal);
-static MatINT *get_point_group_reciprocal_with_q(const MatINT *rot_reciprocal,
-                                                 const double symprec,
-                                                 const size_t num_q,
-                                                 const double qpoints[][3]);
+static MatINT *get_point_group_reciprocal(MatINT const *rotations,
+                                          int const is_time_reversal);
+static MatINT *get_point_group_reciprocal_with_q(MatINT const *rot_reciprocal,
+                                                 double const symprec,
+                                                 size_t const num_q,
+                                                 double const qpoints[][3]);
 static size_t get_dense_ir_reciprocal_mesh(int grid_address[][3],
                                            size_t ir_mapping_table[],
-                                           const int mesh[3],
-                                           const int is_shift[3],
-                                           const MatINT *rot_reciprocal);
+                                           int const mesh[3],
+                                           int const is_shift[3],
+                                           MatINT const *rot_reciprocal);
 static size_t get_dense_ir_reciprocal_mesh_normal(int grid_address[][3],
                                                   size_t ir_mapping_table[],
-                                                  const int mesh[3],
-                                                  const int is_shift[3],
-                                                  const MatINT *rot_reciprocal);
+                                                  int const mesh[3],
+                                                  int const is_shift[3],
+                                                  MatINT const *rot_reciprocal);
 static size_t get_dense_ir_reciprocal_mesh_distortion(
-    int grid_address[][3], size_t ir_mapping_table[], const int mesh[3],
-    const int is_shift[3], const MatINT *rot_reciprocal);
-static size_t get_dense_num_ir(size_t ir_mapping_table[], const int mesh[3]);
+    int grid_address[][3], size_t ir_mapping_table[], int const mesh[3],
+    int const is_shift[3], MatINT const *rot_reciprocal);
+static size_t get_dense_num_ir(size_t ir_mapping_table[], int const mesh[3]);
 static size_t relocate_dense_BZ_grid_address(
-    int bz_grid_address[][3], size_t bz_map[], const int grid_address[][3],
-    const int mesh[3], const double rec_lattice[3][3], const int is_shift[3]);
-static double get_tolerance_for_BZ_reduction(const double rec_lattice[3][3],
-                                             const int mesh[3]);
-static int check_mesh_symmetry(const int mesh[3], const int is_shift[3],
-                               const MatINT *rot_reciprocal);
+    int bz_grid_address[][3], size_t bz_map[], int const grid_address[][3],
+    int const mesh[3], double const rec_lattice[3][3], int const is_shift[3]);
+static double get_tolerance_for_BZ_reduction(double const rec_lattice[3][3],
+                                             int const mesh[3]);
+static int check_mesh_symmetry(int const mesh[3], int const is_shift[3],
+                               MatINT const *rot_reciprocal);
 
 /* grid_address (e.g. 4x4x4 mesh, unless GRID_ORDER_XYZ is defined) */
 /*    [[ 0  0  0]                                                   */
@@ -119,16 +82,16 @@ static int check_mesh_symmetry(const int mesh[3], const int is_shift[3],
 /* Each value of 'map' corresponds to the index of grid_point.      */
 int kpt_get_irreducible_reciprocal_mesh(int grid_address[][3],
                                         int ir_mapping_table[],
-                                        const int mesh[3],
-                                        const int is_shift[3],
-                                        const MatINT *rot_reciprocal) {
+                                        int const mesh[3],
+                                        int const is_shift[3],
+                                        MatINT const *rot_reciprocal) {
     int num_ir;
     size_t i;
     size_t *dense_ir_mapping_table;
 
     if ((dense_ir_mapping_table = (size_t *)malloc(
              sizeof(size_t) * mesh[0] * mesh[1] * mesh[2])) == NULL) {
-        warning_print("spglib: Memory of unique_rot could not be allocated.");
+        warning_memory("dense_ir_mapping_table");
         return 0;
     }
 
@@ -147,9 +110,9 @@ int kpt_get_irreducible_reciprocal_mesh(int grid_address[][3],
 
 size_t kpt_get_dense_irreducible_reciprocal_mesh(int grid_address[][3],
                                                  size_t ir_mapping_table[],
-                                                 const int mesh[3],
-                                                 const int is_shift[3],
-                                                 const MatINT *rot_reciprocal) {
+                                                 int const mesh[3],
+                                                 int const is_shift[3],
+                                                 MatINT const *rot_reciprocal) {
     size_t num_ir;
 
     num_ir = get_dense_ir_reciprocal_mesh(grid_address, ir_mapping_table, mesh,
@@ -159,16 +122,16 @@ size_t kpt_get_dense_irreducible_reciprocal_mesh(int grid_address[][3],
 }
 
 int kpt_get_stabilized_reciprocal_mesh(
-    int grid_address[][3], int ir_mapping_table[], const int mesh[3],
-    const int is_shift[3], const int is_time_reversal, const MatINT *rotations,
-    const size_t num_q, const double qpoints[][3]) {
+    int grid_address[][3], int ir_mapping_table[], int const mesh[3],
+    int const is_shift[3], int const is_time_reversal, MatINT const *rotations,
+    size_t const num_q, double const qpoints[][3]) {
     int num_ir;
     size_t i;
     size_t *dense_ir_mapping_table;
 
     if ((dense_ir_mapping_table = (size_t *)malloc(
              sizeof(size_t) * mesh[0] * mesh[1] * mesh[2])) == NULL) {
-        warning_print("spglib: Memory of unique_rot could not be allocated.");
+        warning_memory("dense_ir_mapping_table");
         return 0;
     }
 
@@ -187,9 +150,9 @@ int kpt_get_stabilized_reciprocal_mesh(
 }
 
 size_t kpt_get_dense_stabilized_reciprocal_mesh(
-    int grid_address[][3], size_t ir_mapping_table[], const int mesh[3],
-    const int is_shift[3], const int is_time_reversal, const MatINT *rotations,
-    const size_t num_q, const double qpoints[][3]) {
+    int grid_address[][3], size_t ir_mapping_table[], int const mesh[3],
+    int const is_shift[3], int const is_time_reversal, MatINT const *rotations,
+    size_t const num_q, double const qpoints[][3]) {
     size_t num_ir;
     MatINT *rot_reciprocal, *rot_reciprocal_q;
     double tolerance;
@@ -213,11 +176,11 @@ size_t kpt_get_dense_stabilized_reciprocal_mesh(
 }
 
 void kpt_get_dense_grid_points_by_rotations(size_t rot_grid_points[],
-                                            const int address_orig[3],
-                                            const int (*rot_reciprocal)[3][3],
-                                            const int num_rot,
-                                            const int mesh[3],
-                                            const int is_shift[3]) {
+                                            int const address_orig[3],
+                                            int const (*rot_reciprocal)[3][3],
+                                            int const num_rot,
+                                            int const mesh[3],
+                                            int const is_shift[3]) {
     int i;
     int address_double_orig[3], address_double[3];
 
@@ -233,9 +196,9 @@ void kpt_get_dense_grid_points_by_rotations(size_t rot_grid_points[],
 }
 
 void kpt_get_dense_BZ_grid_points_by_rotations(
-    size_t rot_grid_points[], const int address_orig[3],
-    const int (*rot_reciprocal)[3][3], const int num_rot, const int mesh[3],
-    const int is_shift[3], const size_t bz_map[]) {
+    size_t rot_grid_points[], int const address_orig[3],
+    int const (*rot_reciprocal)[3][3], int const num_rot, int const mesh[3],
+    int const is_shift[3], size_t const bz_map[]) {
     int i;
     int address_double_orig[3], address_double[3], bzmesh[3];
 
@@ -252,9 +215,9 @@ void kpt_get_dense_BZ_grid_points_by_rotations(
 }
 
 int kpt_relocate_BZ_grid_address(int bz_grid_address[][3], int bz_map[],
-                                 const int grid_address[][3], const int mesh[3],
-                                 const double rec_lattice[3][3],
-                                 const int is_shift[3]) {
+                                 int const grid_address[][3], int const mesh[3],
+                                 double const rec_lattice[3][3],
+                                 int const is_shift[3]) {
     int num_bzgp;
     size_t i, num_bz_map;
     size_t *dense_bz_map;
@@ -263,7 +226,7 @@ int kpt_relocate_BZ_grid_address(int bz_grid_address[][3], int bz_map[],
 
     if ((dense_bz_map = (size_t *)malloc(sizeof(size_t) * num_bz_map)) ==
         NULL) {
-        warning_print("spglib: Memory of unique_rot could not be allocated.");
+        warning_memory("dense_bz_map");
         return 0;
     }
 
@@ -286,32 +249,32 @@ int kpt_relocate_BZ_grid_address(int bz_grid_address[][3], int bz_map[],
 }
 
 size_t kpt_relocate_dense_BZ_grid_address(
-    int bz_grid_address[][3], size_t bz_map[], const int grid_address[][3],
-    const int mesh[3], const double rec_lattice[3][3], const int is_shift[3]) {
+    int bz_grid_address[][3], size_t bz_map[], int const grid_address[][3],
+    int const mesh[3], double const rec_lattice[3][3], int const is_shift[3]) {
     return relocate_dense_BZ_grid_address(bz_grid_address, bz_map, grid_address,
                                           mesh, rec_lattice, is_shift);
 }
 
-MatINT *kpt_get_point_group_reciprocal(const MatINT *rotations,
-                                       const int is_time_reversal) {
+MatINT *kpt_get_point_group_reciprocal(MatINT const *rotations,
+                                       int const is_time_reversal) {
     return get_point_group_reciprocal(rotations, is_time_reversal);
 }
 
-MatINT *kpt_get_point_group_reciprocal_with_q(const MatINT *rot_reciprocal,
-                                              const double symprec,
-                                              const size_t num_q,
-                                              const double qpoints[][3]) {
+MatINT *kpt_get_point_group_reciprocal_with_q(MatINT const *rot_reciprocal,
+                                              double const symprec,
+                                              size_t const num_q,
+                                              double const qpoints[][3]) {
     return get_point_group_reciprocal_with_q(rot_reciprocal, symprec, num_q,
                                              qpoints);
 }
 
 /* Return NULL if failed */
-static MatINT *get_point_group_reciprocal(const MatINT *rotations,
-                                          const int is_time_reversal) {
+static MatINT *get_point_group_reciprocal(MatINT const *rotations,
+                                          int const is_time_reversal) {
     int i, j, num_rot;
     MatINT *rot_reciprocal, *rot_return;
     int *unique_rot;
-    const int inversion[3][3] = {{-1, 0, 0}, {0, -1, 0}, {0, 0, -1}};
+    int const inversion[3][3] = {{-1, 0, 0}, {0, -1, 0}, {0, 0, -1}};
 
     rot_reciprocal = NULL;
     rot_return = NULL;
@@ -329,7 +292,7 @@ static MatINT *get_point_group_reciprocal(const MatINT *rotations,
 
     if ((unique_rot = (int *)malloc(sizeof(int) * rot_reciprocal->size)) ==
         NULL) {
-        warning_print("spglib: Memory of unique_rot could not be allocated.");
+        warning_memory("unique_rot");
         mat_free_MatINT(rot_reciprocal);
         rot_reciprocal = NULL;
         return NULL;
@@ -377,10 +340,10 @@ static MatINT *get_point_group_reciprocal(const MatINT *rotations,
 }
 
 /* Return NULL if failed */
-static MatINT *get_point_group_reciprocal_with_q(const MatINT *rot_reciprocal,
-                                                 const double symprec,
-                                                 const size_t num_q,
-                                                 const double qpoints[][3]) {
+static MatINT *get_point_group_reciprocal_with_q(MatINT const *rot_reciprocal,
+                                                 double const symprec,
+                                                 size_t const num_q,
+                                                 double const qpoints[][3]) {
     int i, l, is_all_ok, num_rot;
     size_t j, k;
     int *ir_rot;
@@ -393,7 +356,7 @@ static MatINT *get_point_group_reciprocal_with_q(const MatINT *rot_reciprocal,
     num_rot = 0;
 
     if ((ir_rot = (int *)malloc(sizeof(int) * rot_reciprocal->size)) == NULL) {
-        warning_print("spglib: Memory of ir_rot could not be allocated.");
+        warning_memory("ir_rot");
         return NULL;
     }
 
@@ -446,9 +409,9 @@ static MatINT *get_point_group_reciprocal_with_q(const MatINT *rot_reciprocal,
 
 static size_t get_dense_ir_reciprocal_mesh(int grid_address[][3],
                                            size_t ir_mapping_table[],
-                                           const int mesh[3],
-                                           const int is_shift[3],
-                                           const MatINT *rot_reciprocal) {
+                                           int const mesh[3],
+                                           int const is_shift[3],
+                                           MatINT const *rot_reciprocal) {
     if (check_mesh_symmetry(mesh, is_shift, rot_reciprocal)) {
         return get_dense_ir_reciprocal_mesh_normal(
             grid_address, ir_mapping_table, mesh, is_shift, rot_reciprocal);
@@ -459,8 +422,8 @@ static size_t get_dense_ir_reciprocal_mesh(int grid_address[][3],
 }
 
 static size_t get_dense_ir_reciprocal_mesh_normal(
-    int grid_address[][3], size_t ir_mapping_table[], const int mesh[3],
-    const int is_shift[3], const MatINT *rot_reciprocal) {
+    int grid_address[][3], size_t ir_mapping_table[], int const mesh[3],
+    int const is_shift[3], MatINT const *rot_reciprocal) {
     /* In the following loop, mesh is doubled. */
     /* Even and odd mesh numbers correspond to */
     /* is_shift[i] are 0 or 1, respectively. */
@@ -500,8 +463,8 @@ static size_t get_dense_ir_reciprocal_mesh_normal(
 }
 
 static size_t get_dense_ir_reciprocal_mesh_distortion(
-    int grid_address[][3], size_t ir_mapping_table[], const int mesh[3],
-    const int is_shift[3], const MatINT *rot_reciprocal) {
+    int grid_address[][3], size_t ir_mapping_table[], int const mesh[3],
+    int const is_shift[3], MatINT const *rot_reciprocal) {
     size_t i, grid_point_rot;
     int j, k, indivisible;
     int address_double[3], address_double_rot[3];
@@ -567,7 +530,7 @@ static size_t get_dense_ir_reciprocal_mesh_distortion(
     return get_dense_num_ir(ir_mapping_table, mesh);
 }
 
-static size_t get_dense_num_ir(size_t ir_mapping_table[], const int mesh[3]) {
+static size_t get_dense_num_ir(size_t ir_mapping_table[], int const mesh[3]) {
     size_t i, num_ir;
 
     num_ir = 0;
@@ -589,8 +552,8 @@ static size_t get_dense_num_ir(size_t ir_mapping_table[], const int mesh[3]) {
 }
 
 static size_t relocate_dense_BZ_grid_address(
-    int bz_grid_address[][3], size_t bz_map[], const int grid_address[][3],
-    const int mesh[3], const double rec_lattice[3][3], const int is_shift[3]) {
+    int bz_grid_address[][3], size_t bz_map[], int const grid_address[][3],
+    int const mesh[3], double const rec_lattice[3][3], int const is_shift[3]) {
     double tolerance, min_distance;
     double q_vector[3], distance[KPT_NUM_BZ_SEARCH_SPACE];
     int bzmesh[3], bz_address_double[3];
@@ -660,8 +623,8 @@ static size_t relocate_dense_BZ_grid_address(
     return boundary_num_gp + total_num_gp;
 }
 
-static double get_tolerance_for_BZ_reduction(const double rec_lattice[3][3],
-                                             const int mesh[3]) {
+static double get_tolerance_for_BZ_reduction(double const rec_lattice[3][3],
+                                             int const mesh[3]) {
     int i, j;
     double tolerance;
     double length[3];
@@ -684,8 +647,8 @@ static double get_tolerance_for_BZ_reduction(const double rec_lattice[3][3],
     return tolerance;
 }
 
-static int check_mesh_symmetry(const int mesh[3], const int is_shift[3],
-                               const MatINT *rot_reciprocal) {
+static int check_mesh_symmetry(int const mesh[3], int const is_shift[3],
+                               MatINT const *rot_reciprocal) {
     int i, j, k, sum;
     int eq[3];
 
diff --git a/src/kpoint.h b/src/kpoint.h
index c962dad76..5557c827a 100644
--- a/src/kpoint.h
+++ b/src/kpoint.h
@@ -1,36 +1,6 @@
-/* Copyright (C) 2008 Atsushi Togo */
-/* All rights reserved. */
-
-/* This file is part of spglib. */
-
-/* Redistribution and use in source and binary forms, with or without */
-/* modification, are permitted provided that the following conditions */
-/* are met: */
-
-/* * Redistributions of source code must retain the above copyright */
-/*   notice, this list of conditions and the following disclaimer. */
-
-/* * Redistributions in binary form must reproduce the above copyright */
-/*   notice, this list of conditions and the following disclaimer in */
-/*   the documentation and/or other materials provided with the */
-/*   distribution. */
-
-/* * Neither the name of the spglib project nor the names of its */
-/*   contributors may be used to endorse or promote products derived */
-/*   from this software without specific prior written permission. */
-
-/* THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS */
-/* "AS IS" AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT */
-/* LIMITED TO, THE IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS */
-/* FOR A PARTICULAR PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL THE */
-/* COPYRIGHT HOLDER OR CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, */
-/* INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, */
-/* BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; */
-/* LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER */
-/* CAUSED AND ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT */
-/* LIABILITY, OR TORT (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN */
-/* ANY WAY OUT OF THE USE OF THIS SOFTWARE, EVEN IF ADVISED OF THE */
-/* POSSIBILITY OF SUCH DAMAGE. */
+// Copyright (C) 2008 Atsushi Togo
+// This file is part of spglib.
+// SPDX-License-Identifier: BSD-3-Clause
 
 #ifndef __kpoint_H__
 #define __kpoint_H__
@@ -41,44 +11,44 @@
 
 int kpt_get_irreducible_reciprocal_mesh(int grid_address[][3],
                                         int ir_mapping_table[],
-                                        const int mesh[3],
-                                        const int is_shift[3],
-                                        const MatINT *rot_reciprocal);
+                                        int const mesh[3],
+                                        int const is_shift[3],
+                                        MatINT const *rot_reciprocal);
 size_t kpt_get_dense_irreducible_reciprocal_mesh(int grid_address[][3],
                                                  size_t ir_mapping_table[],
-                                                 const int mesh[3],
-                                                 const int is_shift[3],
-                                                 const MatINT *rot_reciprocal);
+                                                 int const mesh[3],
+                                                 int const is_shift[3],
+                                                 MatINT const *rot_reciprocal);
 int kpt_get_stabilized_reciprocal_mesh(
-    int grid_address[][3], int ir_mapping_table[], const int mesh[3],
-    const int is_shift[3], const int is_time_reversal, const MatINT *rotations,
-    const size_t num_q, const double qpoints[][3]);
+    int grid_address[][3], int ir_mapping_table[], int const mesh[3],
+    int const is_shift[3], int const is_time_reversal, MatINT const *rotations,
+    size_t const num_q, double const qpoints[][3]);
 size_t kpt_get_dense_stabilized_reciprocal_mesh(
-    int grid_address[][3], size_t ir_mapping_table[], const int mesh[3],
-    const int is_shift[3], const int is_time_reversal, const MatINT *rotations,
-    const size_t num_q, const double qpoints[][3]);
+    int grid_address[][3], size_t ir_mapping_table[], int const mesh[3],
+    int const is_shift[3], int const is_time_reversal, MatINT const *rotations,
+    size_t const num_q, double const qpoints[][3]);
 void kpt_get_dense_grid_points_by_rotations(size_t rot_grid_points[],
-                                            const int address_orig[3],
-                                            const int (*rot_reciprocal)[3][3],
-                                            const int num_rot,
-                                            const int mesh[3],
-                                            const int is_shift[3]);
+                                            int const address_orig[3],
+                                            int const (*rot_reciprocal)[3][3],
+                                            int const num_rot,
+                                            int const mesh[3],
+                                            int const is_shift[3]);
 void kpt_get_dense_BZ_grid_points_by_rotations(
-    size_t rot_grid_points[], const int address_orig[3],
-    const int (*rot_reciprocal)[3][3], const int num_rot, const int mesh[3],
-    const int is_shift[3], const size_t bz_map[]);
+    size_t rot_grid_points[], int const address_orig[3],
+    int const (*rot_reciprocal)[3][3], int const num_rot, int const mesh[3],
+    int const is_shift[3], size_t const bz_map[]);
 int kpt_relocate_BZ_grid_address(int bz_grid_address[][3], int bz_map[],
-                                 const int grid_address[][3], const int mesh[3],
-                                 const double rec_lattice[3][3],
-                                 const int is_shift[3]);
+                                 int const grid_address[][3], int const mesh[3],
+                                 double const rec_lattice[3][3],
+                                 int const is_shift[3]);
 size_t kpt_relocate_dense_BZ_grid_address(
-    int bz_grid_address[][3], size_t bz_map[], const int grid_address[][3],
-    const int mesh[3], const double rec_lattice[3][3], const int is_shift[3]);
-MatINT *kpt_get_point_group_reciprocal(const MatINT *rotations,
-                                       const int is_time_reversal);
-MatINT *kpt_get_point_group_reciprocal_with_q(const MatINT *rot_reciprocal,
-                                              const double symprec,
-                                              const size_t num_q,
-                                              const double qpoints[][3]);
+    int bz_grid_address[][3], size_t bz_map[], int const grid_address[][3],
+    int const mesh[3], double const rec_lattice[3][3], int const is_shift[3]);
+MatINT *kpt_get_point_group_reciprocal(MatINT const *rotations,
+                                       int const is_time_reversal);
+MatINT *kpt_get_point_group_reciprocal_with_q(MatINT const *rot_reciprocal,
+                                              double const symprec,
+                                              size_t const num_q,
+                                              double const qpoints[][3]);
 
 #endif
diff --git a/src/magnetic_spacegroup.c b/src/magnetic_spacegroup.c
index bcb163d1a..40c182c35 100644
--- a/src/magnetic_spacegroup.c
+++ b/src/magnetic_spacegroup.c
@@ -1,36 +1,6 @@
-/* Copyright (C) 2012 Atsushi Togo */
-/* All rights reserved. */
-
-/* This file is part of spglib. */
-
-/* Redistribution and use in source and binary forms, with or without */
-/* modification, are permitted provided that the following conditions */
-/* are met: */
-
-/* * Redistributions of source code must retain the above copyright */
-/*   notice, this list of conditions and the following disclaimer. */
-
-/* * Redistributions in binary form must reproduce the above copyright */
-/*   notice, this list of conditions and the following disclaimer in */
-/*   the documentation and/or other materials provided with the */
-/*   distribution. */
-
-/* * Neither the name of the spglib project nor the names of its */
-/*   contributors may be used to endorse or promote products derived */
-/*   from this software without specific prior written permission. */
-
-/* THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS */
-/* "AS IS" AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT */
-/* LIMITED TO, THE IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS */
-/* FOR A PARTICULAR PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL THE */
-/* COPYRIGHT HOLDER OR CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, */
-/* INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, */
-/* BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; */
-/* LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER */
-/* CAUSED AND ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT */
-/* LIABILITY, OR TORT (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN */
-/* ANY WAY OUT OF THE USE OF THIS SOFTWARE, EVEN IF ADVISED OF THE */
-/* POSSIBILITY OF SUCH DAMAGE. */
+// Copyright (C) 2012 Atsushi Togo
+// This file is part of spglib.
+// SPDX-License-Identifier: BSD-3-Clause
 
 #include "magnetic_spacegroup.h"
 
@@ -48,49 +18,49 @@
 static int get_reference_space_group(Spacegroup **ref_sg,
                                      MagneticSymmetry **changed_symmetry,
                                      double tmat[3][3], double shift[3],
-                                     const MagneticSymmetry *magnetic_symmetry,
-                                     const double symprec);
+                                     MagneticSymmetry const *magnetic_symmetry,
+                                     double const symprec);
 static Symmetry *get_family_space_group_with_magnetic_symmetry(
-    Spacegroup **fsg, const MagneticSymmetry *magnetic_symmetry,
-    const double symprec);
+    Spacegroup **fsg, MagneticSymmetry const *magnetic_symmetry,
+    double const symprec);
 static Symmetry *get_maximal_subspace_group_with_magnetic_symmetry(
-    Spacegroup **xsg, const MagneticSymmetry *magnetic_symmetry,
-    const double symprec);
+    Spacegroup **xsg, MagneticSymmetry const *magnetic_symmetry,
+    double const symprec);
 static Symmetry *get_space_group_with_magnetic_symmetry(
-    Spacegroup **spacegroup, const MagneticSymmetry *magnetic_symmetry,
-    const int ignore_time_reversal, const double symprec);
+    Spacegroup **spacegroup, MagneticSymmetry const *magnetic_symmetry,
+    int const ignore_time_reversal, double const symprec);
 static int get_magnetic_space_group_type(
     MagneticSymmetry **representative,
-    const MagneticSymmetry *magnetic_symmetry, const int num_sym_fsg,
-    const int num_sym_xsg);
+    MagneticSymmetry const *magnetic_symmetry, int const num_sym_fsg,
+    int const num_sym_xsg);
 static MagneticSymmetry *get_representative(
-    const MagneticSymmetry *magnetic_symmetry);
+    MagneticSymmetry const *magnetic_symmetry);
 static MagneticSymmetry *get_changed_magnetic_symmetry(
-    const double tmat[3][3], const double shift[3],
-    const MagneticSymmetry *representative, const Symmetry *sym_xsg,
-    const MagneticSymmetry *magnetic_symmetry, const double symprec);
-static VecDBL *get_changed_pure_translations(const double tmat[3][3],
-                                             const VecDBL *pure_trans,
-                                             const double symprec);
-static int is_contained_vec(const double v[3], const VecDBL *trans,
-                            const int size, const double symprec);
-static int is_contained_mat(const int a[3][3], const MagneticSymmetry *sym_msg,
-                            const int size);
+    double const tmat[3][3], double const shift[3],
+    MagneticSymmetry const *representative, Symmetry const *sym_xsg,
+    MagneticSymmetry const *magnetic_symmetry, double const symprec);
+static VecDBL *get_changed_pure_translations(double const tmat[3][3],
+                                             VecDBL const *pure_trans,
+                                             double const symprec);
+static int is_contained_vec(double const v[3], VecDBL const *trans,
+                            int const size, double const symprec);
+static int is_contained_mat(int const a[3][3], MagneticSymmetry const *sym_msg,
+                            int const size);
 static MagneticSymmetry *get_distinct_changed_magnetic_symmetry(
-    const double tmat[3][3], const double shift[3],
-    const MagneticSymmetry *sym_msg);
-static int is_equal(const MagneticSymmetry *sym1, const MagneticSymmetry *sym2,
-                    const double symprec);
-void get_rigid_rotation(double rigid_rot[3][3], const double lattice[3][3],
-                        const double tmat[3][3], const Spacegroup *ref_sg);
+    double const tmat[3][3], double const shift[3],
+    MagneticSymmetry const *sym_msg);
+static int is_equal(MagneticSymmetry const *sym1, MagneticSymmetry const *sym2,
+                    double const symprec);
+void get_rigid_rotation(double rigid_rot[3][3], double const lattice[3][3],
+                        double const tmat[3][3], Spacegroup const *ref_sg);
 
 /******************************************************************************/
 
 /// @brief Identify magnetic space-group type with database
 /// If failed, return NULL.
 MagneticDataset *msg_identify_magnetic_space_group_type(
-    const double lattice[3][3], const MagneticSymmetry *magnetic_symmetry,
-    const double symprec) {
+    double const lattice[3][3], MagneticSymmetry const *magnetic_symmetry,
+    double const symprec) {
     int i, j, s, hall_number, uni_number, type, same;
     Spacegroup *ref_sg;
     Symmetry *transformations;
@@ -146,7 +116,7 @@ MagneticDataset *msg_identify_magnetic_space_group_type(
                      tmat_cor, shift_cor, changed_symmetry)) == NULL)
                 goto err;
 
-            debug_print("\e[33mCorrection\e[0m\n");
+            debug_print("\x1B[33mCorrection\x1B[0m\n");
             debug_print_matrix_d3(tmat_cor);
             debug_print_vector_d3(shift_cor);
             for (j = 0; j < symmetry_cor->size; j++) {
@@ -169,7 +139,7 @@ MagneticDataset *msg_identify_magnetic_space_group_type(
         if (same) break;
     }
     if (uni_number > uni_number_range[1]) {
-        warning_print("Failed to match with UNI number!\n");
+        warning_print("spglib: Failed to match with UNI number!\n");
         for (int i = 0; i < magnetic_symmetry->size; i++) {
             debug_print("--- %d ---\n", i + 1);
             debug_print_matrix_i3(magnetic_symmetry->rot[i]);
@@ -182,7 +152,7 @@ MagneticDataset *msg_identify_magnetic_space_group_type(
 
     msgtype = msgdb_get_magnetic_spacegroup_type(uni_number);
     if (msgtype.type != type) {
-        warning_print("Inconsistent MSG type:\n");
+        warning_print("spglib: Inconsistent MSG type:\n");
         warning_print("  From FSG and XSG: %d\n", type);
         warning_print("  From DB matching: %d\n", msgtype.type);
         goto err;
@@ -259,12 +229,12 @@ MagneticDataset *msg_identify_magnetic_space_group_type(
 /*   1. transform `cell` to primitive */
 /*   2. compute pure translations after given transformation */
 /*   3. apply the pure translations to the primitive */
-Cell *msg_get_transformed_cell(const Cell *cell, const double tmat[3][3],
-                               const double origin_shift[3],
-                               const double rigid_rot[3][3],
-                               const MagneticSymmetry *magnetic_symmetry,
-                               const double symprec,
-                               const double angle_tolerance) {
+Cell *msg_get_transformed_cell(Cell const *cell, double const tmat[3][3],
+                               double const origin_shift[3],
+                               double const rigid_rot[3][3],
+                               MagneticSymmetry const *magnetic_symmetry,
+                               double const symprec,
+                               double const angle_tolerance) {
     int i, p, ip, s, changed_num_atoms;
     VecDBL *pure_trans, *prm_pure_trans, *changed_pure_trans;
     Primitive *primitive;
@@ -414,8 +384,8 @@ Cell *msg_get_transformed_cell(const Cell *cell, const double tmat[3][3],
 static int get_reference_space_group(Spacegroup **ref_sg,
                                      MagneticSymmetry **changed_symmetry,
                                      double tmat[3][3], double shift[3],
-                                     const MagneticSymmetry *magnetic_symmetry,
-                                     const double symprec) {
+                                     MagneticSymmetry const *magnetic_symmetry,
+                                     double const symprec) {
     int type;
     Symmetry *sym_fsg, *sym_xsg;
     Spacegroup *fsg, *xsg;
@@ -510,8 +480,8 @@ static int get_reference_space_group(Spacegroup **ref_sg,
  */
 /* If failed, return NULL. */
 static Symmetry *get_family_space_group_with_magnetic_symmetry(
-    Spacegroup **fsg, const MagneticSymmetry *magnetic_symmetry,
-    const double symprec) {
+    Spacegroup **fsg, MagneticSymmetry const *magnetic_symmetry,
+    double const symprec) {
     return get_space_group_with_magnetic_symmetry(fsg, magnetic_symmetry, 1,
                                                   symprec);
 }
@@ -520,8 +490,8 @@ static Symmetry *get_family_space_group_with_magnetic_symmetry(
 /* XSG is a space group obtained by removing primed operations. */
 /* If failed, return NULL. */
 static Symmetry *get_maximal_subspace_group_with_magnetic_symmetry(
-    Spacegroup **xsg, const MagneticSymmetry *magnetic_symmetry,
-    const double symprec) {
+    Spacegroup **xsg, MagneticSymmetry const *magnetic_symmetry,
+    double const symprec) {
     return get_space_group_with_magnetic_symmetry(xsg, magnetic_symmetry, 0,
                                                   symprec);
 }
@@ -534,8 +504,8 @@ static Symmetry *get_maximal_subspace_group_with_magnetic_symmetry(
 /*    (a_std, b_std, c_std) = (a, b, c) @ P */
 /* where P := spacegroup->bravais_lattice, p := spacegroup->origin_shift. */
 static Symmetry *get_space_group_with_magnetic_symmetry(
-    Spacegroup **spacegroup, const MagneticSymmetry *magnetic_symmetry,
-    const int ignore_time_reversal, const double symprec) {
+    Spacegroup **spacegroup, MagneticSymmetry const *magnetic_symmetry,
+    int const ignore_time_reversal, double const symprec) {
     int i, num_sym_msg, num_sym, is_type2;
     Symmetry *sym, *prim_sym;
     int identity[3][3] = {{1, 0, 0}, {0, 1, 0}, {0, 0, 1}};
@@ -585,6 +555,11 @@ static Symmetry *get_space_group_with_magnetic_symmetry(
 
     /* (a, b, c) = (a_prim, b_prim, c_prim) @ tmat */
     prim_sym = prm_get_primitive_symmetry(tmat, sym, symprec);
+    if (prim_sym == NULL) {
+        sym_free_symmetry(sym);
+        return NULL;
+    }
+
     *spacegroup =
         spa_search_spacegroup_with_symmetry(prim_sym, unit_lat, symprec);
     /* refine bravais_lattice and origin_shift */
@@ -617,8 +592,8 @@ static Symmetry *get_space_group_with_magnetic_symmetry(
 /* Return type of MSG. If failed, return 0. */
 static int get_magnetic_space_group_type(
     MagneticSymmetry **representative,
-    const MagneticSymmetry *magnetic_symmetry, const int num_sym_fsg,
-    const int num_sym_xsg) {
+    MagneticSymmetry const *magnetic_symmetry, int const num_sym_fsg,
+    int const num_sym_xsg) {
     int num_sym_msg;
     int identity[3][3] = {{1, 0, 0}, {0, 1, 0}, {0, 0, 1}};
 
@@ -668,7 +643,7 @@ static int get_magnetic_space_group_type(
 /* Assume magnetic_symmetry is type-III or type-IV. */
 /* If failed, return NULL. */
 static MagneticSymmetry *get_representative(
-    const MagneticSymmetry *magnetic_symmetry) {
+    MagneticSymmetry const *magnetic_symmetry) {
     int i;
     MagneticSymmetry *representative;
     int identity[3][3] = {{1, 0, 0}, {0, 1, 0}, {0, 0, 1}};
@@ -718,9 +693,9 @@ static MagneticSymmetry *get_representative(
 /* If failed, return NULL. */
 /* Be careful the correspondence: tmat = spacegroup->bravais_lattice^-1 */
 static MagneticSymmetry *get_changed_magnetic_symmetry(
-    const double tmat[3][3], const double shift[3],
-    const MagneticSymmetry *representatives, const Symmetry *sym_xsg,
-    const MagneticSymmetry *magnetic_symmetry, const double symprec) {
+    double const tmat[3][3], double const shift[3],
+    MagneticSymmetry const *representatives, Symmetry const *sym_xsg,
+    MagneticSymmetry const *magnetic_symmetry, double const symprec) {
     int size, num_factors, num_sym, i, j, k;
     VecDBL *pure_trans, *changed_pure_trans;
     MagneticSymmetry *changed, *factors, *changed_factors,
@@ -836,9 +811,9 @@ static MagneticSymmetry *get_changed_magnetic_symmetry(
 
 /* (I, w) = (tmat, shift)^-1 (I, w_std) (tmat, shift) */
 /* w_std = tmat @ w */
-static VecDBL *get_changed_pure_translations(const double tmat[3][3],
-                                             const VecDBL *pure_trans,
-                                             const double symprec) {
+static VecDBL *get_changed_pure_translations(double const tmat[3][3],
+                                             VecDBL const *pure_trans,
+                                             double const symprec) {
     int size, count, denominator, i, n0, n1, n2, s, t, ok;
     double det;
     double trans_tmp[3], trans_shifted[3];
@@ -848,7 +823,7 @@ static VecDBL *get_changed_pure_translations(const double tmat[3][3],
     count = 0;
 
     det = mat_get_determinant_d3(tmat);
-    size = mat_Nint(pure_trans->size / det);
+    size = mat_Nint(pure_trans->size / fabs(det));
 
     if ((changed_pure_trans = mat_alloc_VecDBL(size)) == NULL) goto err;
 
@@ -925,8 +900,8 @@ static VecDBL *get_changed_pure_translations(const double tmat[3][3],
 }
 
 /* Return 1 iff `v` is contained in `trans`. */
-static int is_contained_vec(const double v[3], const VecDBL *trans,
-                            const int size, const double symprec) {
+static int is_contained_vec(double const v[3], VecDBL const *trans,
+                            int const size, double const symprec) {
     int i, s, equivalent;
 
     for (i = 0; i < size; i++) {
@@ -944,8 +919,8 @@ static int is_contained_vec(const double v[3], const VecDBL *trans,
 }
 
 /* Return 1 iff `a` is contained in `sym_msg->rot`. */
-static int is_contained_mat(const int a[3][3], const MagneticSymmetry *sym_msg,
-                            const int size) {
+static int is_contained_mat(int const a[3][3], MagneticSymmetry const *sym_msg,
+                            int const size) {
     int i;
     for (i = 0; i < size; i++) {
         if (mat_check_identity_matrix_i3(a, sym_msg->rot[i])) {
@@ -960,8 +935,8 @@ static int is_contained_mat(const int a[3][3], const MagneticSymmetry *sym_msg,
 /* x_std = (tmat, shift) x */
 /* (W, w) -> (tmat, shift) (W, w) (tmat, shift)^-1 */
 static MagneticSymmetry *get_distinct_changed_magnetic_symmetry(
-    const double tmat[3][3], const double shift[3],
-    const MagneticSymmetry *sym_msg) {
+    double const tmat[3][3], double const shift[3],
+    MagneticSymmetry const *sym_msg) {
     int i;
     MagneticSymmetry *changed;
     double tmatinv[3][3];
@@ -1001,8 +976,8 @@ static MagneticSymmetry *get_distinct_changed_magnetic_symmetry(
 }
 
 /* Return 1 if sym1 is isomorphic to sym2 */
-static int is_equal(const MagneticSymmetry *sym1, const MagneticSymmetry *sym2,
-                    const double symprec) {
+static int is_equal(MagneticSymmetry const *sym1, MagneticSymmetry const *sym2,
+                    double const symprec) {
     int i, j, found;
 
     if (sym1->size != sym2->size) return 0;
@@ -1030,8 +1005,8 @@ static int is_equal(const MagneticSymmetry *sym1, const MagneticSymmetry *sym2,
     return 1;
 }
 
-void get_rigid_rotation(double rigid_rot[3][3], const double lattice[3][3],
-                        const double tmat[3][3], const Spacegroup *ref_sg) {
+void get_rigid_rotation(double rigid_rot[3][3], double const lattice[3][3],
+                        double const tmat[3][3], Spacegroup const *ref_sg) {
     double ideal_latt[3][3], inv_ideal_latt[3][3], inv_latt[3][3];
     double tmat_bravais[3][3], inv_tmat_bravais[3][3];
 
diff --git a/src/magnetic_spacegroup.h b/src/magnetic_spacegroup.h
index 2704a820e..6610f2aaa 100644
--- a/src/magnetic_spacegroup.h
+++ b/src/magnetic_spacegroup.h
@@ -1,36 +1,6 @@
-/* Copyright (C) 2012 Atsushi Togo */
-/* All rights reserved. */
-
-/* This file is part of spglib. */
-
-/* Redistribution and use in source and binary forms, with or without */
-/* modification, are permitted provided that the following conditions */
-/* are met: */
-
-/* * Redistributions of source code must retain the above copyright */
-/*   notice, this list of conditions and the following disclaimer. */
-
-/* * Redistributions in binary form must reproduce the above copyright */
-/*   notice, this list of conditions and the following disclaimer in */
-/*   the documentation and/or other materials provided with the */
-/*   distribution. */
-
-/* * Neither the name of the spglib project nor the names of its */
-/*   contributors may be used to endorse or promote products derived */
-/*   from this software without specific prior written permission. */
-
-/* THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS */
-/* "AS IS" AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT */
-/* LIMITED TO, THE IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS */
-/* FOR A PARTICULAR PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL THE */
-/* COPYRIGHT HOLDER OR CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, */
-/* INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, */
-/* BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; */
-/* LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER */
-/* CAUSED AND ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT */
-/* LIABILITY, OR TORT (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN */
-/* ANY WAY OUT OF THE USE OF THIS SOFTWARE, EVEN IF ADVISED OF THE */
-/* POSSIBILITY OF SUCH DAMAGE. */
+// Copyright (C) 2012 Atsushi Togo
+// This file is part of spglib.
+// SPDX-License-Identifier: BSD-3-Clause
 
 #ifndef __msg_H__
 #define __msg_H__
@@ -52,13 +22,13 @@ typedef struct {
 } MagneticDataset;
 
 MagneticDataset *msg_identify_magnetic_space_group_type(
-    const double lattice[3][3], const MagneticSymmetry *magnetic_symmetry,
-    const double symprec);
-Cell *msg_get_transformed_cell(const Cell *cell, const double tmat[3][3],
-                               const double origin_shift[3],
-                               const double rigid_rot[3][3],
-                               const MagneticSymmetry *magnetic_symmetry,
-                               const double symprec,
-                               const double angle_tolerance);
+    double const lattice[3][3], MagneticSymmetry const *magnetic_symmetry,
+    double const symprec);
+Cell *msg_get_transformed_cell(Cell const *cell, double const tmat[3][3],
+                               double const origin_shift[3],
+                               double const rigid_rot[3][3],
+                               MagneticSymmetry const *magnetic_symmetry,
+                               double const symprec,
+                               double const angle_tolerance);
 
 #endif /*__msg_H__ */
diff --git a/src/mathfunc.c b/src/mathfunc.c
index cd8a59c45..acc53fcc4 100644
--- a/src/mathfunc.c
+++ b/src/mathfunc.c
@@ -1,36 +1,6 @@
-/* Copyright (C) 2008 Atsushi Togo */
-/* All rights reserved. */
-
-/* This file is part of spglib. */
-
-/* Redistribution and use in source and binary forms, with or without */
-/* modification, are permitted provided that the following conditions */
-/* are met: */
-
-/* * Redistributions of source code must retain the above copyright */
-/*   notice, this list of conditions and the following disclaimer. */
-
-/* * Redistributions in binary form must reproduce the above copyright */
-/*   notice, this list of conditions and the following disclaimer in */
-/*   the documentation and/or other materials provided with the */
-/*   distribution. */
-
-/* * Neither the name of the spglib project nor the names of its */
-/*   contributors may be used to endorse or promote products derived */
-/*   from this software without specific prior written permission. */
-
-/* THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS */
-/* "AS IS" AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT */
-/* LIMITED TO, THE IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS */
-/* FOR A PARTICULAR PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL THE */
-/* COPYRIGHT HOLDER OR CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, */
-/* INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, */
-/* BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; */
-/* LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER */
-/* CAUSED AND ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT */
-/* LIABILITY, OR TORT (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN */
-/* ANY WAY OUT OF THE USE OF THIS SOFTWARE, EVEN IF ADVISED OF THE */
-/* POSSIBILITY OF SUCH DAMAGE. */
+// Copyright (C) 2008 Atsushi Togo
+// This file is part of spglib.
+// SPDX-License-Identifier: BSD-3-Clause
 
 #include "mathfunc.h"
 
@@ -41,21 +11,21 @@
 
 #define ZERO_PREC 1e-10
 
-double mat_get_determinant_d3(const double a[3][3]) {
+double mat_get_determinant_d3(double const a[3][3]) {
     return a[0][0] * (a[1][1] * a[2][2] - a[1][2] * a[2][1]) +
            a[0][1] * (a[1][2] * a[2][0] - a[1][0] * a[2][2]) +
            a[0][2] * (a[1][0] * a[2][1] - a[1][1] * a[2][0]);
 }
 
-int mat_get_determinant_i3(const int a[3][3]) {
+int mat_get_determinant_i3(int const a[3][3]) {
     return a[0][0] * (a[1][1] * a[2][2] - a[1][2] * a[2][1]) +
            a[0][1] * (a[1][2] * a[2][0] - a[1][0] * a[2][2]) +
            a[0][2] * (a[1][0] * a[2][1] - a[1][1] * a[2][0]);
 }
 
-int mat_get_trace_i3(const int a[3][3]) { return a[0][0] + a[1][1] + a[2][2]; }
+int mat_get_trace_i3(int const a[3][3]) { return a[0][0] + a[1][1] + a[2][2]; }
 
-void mat_copy_matrix_d3(double a[3][3], const double b[3][3]) {
+void mat_copy_matrix_d3(double a[3][3], double const b[3][3]) {
     a[0][0] = b[0][0];
     a[0][1] = b[0][1];
     a[0][2] = b[0][2];
@@ -67,7 +37,7 @@ void mat_copy_matrix_d3(double a[3][3], const double b[3][3]) {
     a[2][2] = b[2][2];
 }
 
-void mat_copy_matrix_i3(int a[3][3], const int b[3][3]) {
+void mat_copy_matrix_i3(int a[3][3], int const b[3][3]) {
     a[0][0] = b[0][0];
     a[0][1] = b[0][1];
     a[0][2] = b[0][2];
@@ -79,19 +49,19 @@ void mat_copy_matrix_i3(int a[3][3], const int b[3][3]) {
     a[2][2] = b[2][2];
 }
 
-void mat_copy_vector_d3(double a[3], const double b[3]) {
+void mat_copy_vector_d3(double a[3], double const b[3]) {
     a[0] = b[0];
     a[1] = b[1];
     a[2] = b[2];
 }
 
-void mat_copy_vector_i3(int a[3], const int b[3]) {
+void mat_copy_vector_i3(int a[3], int const b[3]) {
     a[0] = b[0];
     a[1] = b[1];
     a[2] = b[2];
 }
 
-int mat_check_identity_matrix_i3(const int a[3][3], const int b[3][3]) {
+int mat_check_identity_matrix_i3(int const a[3][3], int const b[3][3]) {
     if (a[0][0] - b[0][0] || a[0][1] - b[0][1] || a[0][2] - b[0][2] ||
         a[1][0] - b[1][0] || a[1][1] - b[1][1] || a[1][2] - b[1][2] ||
         a[2][0] - b[2][0] || a[2][1] - b[2][1] || a[2][2] - b[2][2]) {
@@ -101,8 +71,8 @@ int mat_check_identity_matrix_i3(const int a[3][3], const int b[3][3]) {
     }
 }
 
-int mat_check_identity_matrix_d3(const double a[3][3], const double b[3][3],
-                                 const double symprec) {
+int mat_check_identity_matrix_d3(double const a[3][3], double const b[3][3],
+                                 double const symprec) {
     if (mat_Dabs(a[0][0] - b[0][0]) > symprec ||
         mat_Dabs(a[0][1] - b[0][1]) > symprec ||
         mat_Dabs(a[0][2] - b[0][2]) > symprec ||
@@ -118,8 +88,8 @@ int mat_check_identity_matrix_d3(const double a[3][3], const double b[3][3],
     }
 }
 
-int mat_check_identity_matrix_id3(const int a[3][3], const double b[3][3],
-                                  const double symprec) {
+int mat_check_identity_matrix_id3(int const a[3][3], double const b[3][3],
+                                  double const symprec) {
     if (mat_Dabs(a[0][0] - b[0][0]) > symprec ||
         mat_Dabs(a[0][1] - b[0][1]) > symprec ||
         mat_Dabs(a[0][2] - b[0][2]) > symprec ||
@@ -136,8 +106,8 @@ int mat_check_identity_matrix_id3(const int a[3][3], const double b[3][3],
 }
 
 /* m=axb */
-void mat_multiply_matrix_d3(double m[3][3], const double a[3][3],
-                            const double b[3][3]) {
+void mat_multiply_matrix_d3(double m[3][3], double const a[3][3],
+                            double const b[3][3]) {
     int i, j; /* a_ij */
     double c[3][3];
     for (i = 0; i < 3; i++) {
@@ -148,7 +118,7 @@ void mat_multiply_matrix_d3(double m[3][3], const double a[3][3],
     mat_copy_matrix_d3(m, c);
 }
 
-void mat_multiply_matrix_i3(int m[3][3], const int a[3][3], const int b[3][3]) {
+void mat_multiply_matrix_i3(int m[3][3], int const a[3][3], int const b[3][3]) {
     int i, j; /* a_ij */
     int c[3][3];
     for (i = 0; i < 3; i++) {
@@ -159,8 +129,8 @@ void mat_multiply_matrix_i3(int m[3][3], const int a[3][3], const int b[3][3]) {
     mat_copy_matrix_i3(m, c);
 }
 
-void mat_multiply_matrix_di3(double m[3][3], const double a[3][3],
-                             const int b[3][3]) {
+void mat_multiply_matrix_di3(double m[3][3], double const a[3][3],
+                             int const b[3][3]) {
     int i, j; /* a_ij */
     double c[3][3];
     for (i = 0; i < 3; i++) {
@@ -171,8 +141,8 @@ void mat_multiply_matrix_di3(double m[3][3], const double a[3][3],
     mat_copy_matrix_d3(m, c);
 }
 
-void mat_multiply_matrix_id3(double m[3][3], const int a[3][3],
-                             const double b[3][3]) {
+void mat_multiply_matrix_id3(double m[3][3], int const a[3][3],
+                             double const b[3][3]) {
     int i, j; /* a_ij */
     double c[3][3];
     for (i = 0; i < 3; i++) {
@@ -183,8 +153,8 @@ void mat_multiply_matrix_id3(double m[3][3], const int a[3][3],
     mat_copy_matrix_d3(m, c);
 }
 
-void mat_multiply_matrix_vector_i3(int v[3], const int a[3][3],
-                                   const int b[3]) {
+void mat_multiply_matrix_vector_i3(int v[3], int const a[3][3],
+                                   int const b[3]) {
     int i;
     int c[3];
     for (i = 0; i < 3; i++)
@@ -193,8 +163,8 @@ void mat_multiply_matrix_vector_i3(int v[3], const int a[3][3],
 }
 
 /* v[3] <- a[3][3] * b[3] */
-void mat_multiply_matrix_vector_d3(double v[3], const double a[3][3],
-                                   const double b[3]) {
+void mat_multiply_matrix_vector_d3(double v[3], double const a[3][3],
+                                   double const b[3]) {
     int i;
     double c[3];
     for (i = 0; i < 3; i++)
@@ -202,8 +172,8 @@ void mat_multiply_matrix_vector_d3(double v[3], const double a[3][3],
     for (i = 0; i < 3; i++) v[i] = c[i];
 }
 
-void mat_multiply_matrix_vector_id3(double v[3], const int a[3][3],
-                                    const double b[3]) {
+void mat_multiply_matrix_vector_id3(double v[3], int const a[3][3],
+                                    double const b[3]) {
     int i;
     double c[3];
     for (i = 0; i < 3; i++)
@@ -211,8 +181,8 @@ void mat_multiply_matrix_vector_id3(double v[3], const int a[3][3],
     for (i = 0; i < 3; i++) v[i] = c[i];
 }
 
-void mat_multiply_matrix_vector_di3(double v[3], const double a[3][3],
-                                    const int b[3]) {
+void mat_multiply_matrix_vector_di3(double v[3], double const a[3][3],
+                                    int const b[3]) {
     int i;
     double c[3];
     for (i = 0; i < 3; i++)
@@ -220,7 +190,7 @@ void mat_multiply_matrix_vector_di3(double v[3], const double a[3][3],
     for (i = 0; i < 3; i++) v[i] = c[i];
 }
 
-void mat_add_matrix_i3(int m[3][3], const int a[3][3], const int b[3][3]) {
+void mat_add_matrix_i3(int m[3][3], int const a[3][3], int const b[3][3]) {
     int i, j;
     for (i = 0; i < 3; i++) {
         for (j = 0; j < 3; j++) {
@@ -229,7 +199,7 @@ void mat_add_matrix_i3(int m[3][3], const int a[3][3], const int b[3][3]) {
     }
 }
 
-void mat_cast_matrix_3i_to_3d(double m[3][3], const int a[3][3]) {
+void mat_cast_matrix_3i_to_3d(double m[3][3], int const a[3][3]) {
     m[0][0] = a[0][0];
     m[0][1] = a[0][1];
     m[0][2] = a[0][2];
@@ -241,7 +211,7 @@ void mat_cast_matrix_3i_to_3d(double m[3][3], const int a[3][3]) {
     m[2][2] = a[2][2];
 }
 
-void mat_cast_matrix_3d_to_3i(int m[3][3], const double a[3][3]) {
+void mat_cast_matrix_3d_to_3i(int m[3][3], double const a[3][3]) {
     m[0][0] = mat_Nint(a[0][0]);
     m[0][1] = mat_Nint(a[0][1]);
     m[0][2] = mat_Nint(a[0][2]);
@@ -260,13 +230,13 @@ void mat_cast_matrix_3d_to_3i(int m[3][3], const double a[3][3]) {
  * "m[#{j}][#{i}]=(a[#{(i+1)%3}][#{(j+1)%3}]*a[#{(i+2)%3}][#{(j+2)%3}] */
 /*       -a[#{(i+1)%3}][#{(j+2)%3}]*a[#{(i+2)%3}][#{(j+1)%3}])/det;" */
 /* }} */
-int mat_inverse_matrix_d3(double m[3][3], const double a[3][3],
-                          const double precision) {
+int mat_inverse_matrix_d3(double m[3][3], double const a[3][3],
+                          double const precision) {
     double det;
     double c[3][3];
     det = mat_get_determinant_d3(a);
     if (mat_Dabs(det) < precision) {
-        warning_print("spglib: No inverse matrix (det=%f)\n", det);
+        debug_print("spglib: No inverse matrix (det=%f)\n", det);
         return 0;
     }
 
@@ -284,11 +254,11 @@ int mat_inverse_matrix_d3(double m[3][3], const double a[3][3],
 }
 
 /* m = b^-1 a b */
-int mat_get_similar_matrix_d3(double m[3][3], const double a[3][3],
-                              const double b[3][3], const double precision) {
+int mat_get_similar_matrix_d3(double m[3][3], double const a[3][3],
+                              double const b[3][3], double const precision) {
     double c[3][3];
     if (!mat_inverse_matrix_d3(c, b, precision)) {
-        warning_print("spglib: No similar matrix due to 0 determinant.\n");
+        debug_print("spglib: No similar matrix due to 0 determinant.\n");
         return 0;
     }
     mat_multiply_matrix_d3(m, a, b);
@@ -296,7 +266,7 @@ int mat_get_similar_matrix_d3(double m[3][3], const double a[3][3],
     return 1;
 }
 
-void mat_transpose_matrix_d3(double a[3][3], const double b[3][3]) {
+void mat_transpose_matrix_d3(double a[3][3], double const b[3][3]) {
     double c[3][3];
     c[0][0] = b[0][0];
     c[0][1] = b[1][0];
@@ -310,7 +280,7 @@ void mat_transpose_matrix_d3(double a[3][3], const double b[3][3]) {
     mat_copy_matrix_d3(a, c);
 }
 
-void mat_transpose_matrix_i3(int a[3][3], const int b[3][3]) {
+void mat_transpose_matrix_i3(int a[3][3], int const b[3][3]) {
     int c[3][3];
     c[0][0] = b[0][0];
     c[0][1] = b[1][0];
@@ -324,27 +294,27 @@ void mat_transpose_matrix_i3(int a[3][3], const int b[3][3]) {
     mat_copy_matrix_i3(a, c);
 }
 
-void mat_get_metric(double metric[3][3], const double lattice[3][3]) {
+void mat_get_metric(double metric[3][3], double const lattice[3][3]) {
     double lattice_t[3][3];
     mat_transpose_matrix_d3(lattice_t, lattice);
     mat_multiply_matrix_d3(metric, lattice_t, lattice);
 }
 
-double mat_norm_squared_d3(const double a[3]) {
+double mat_norm_squared_d3(double const a[3]) {
     return a[0] * a[0] + a[1] * a[1] + a[2] * a[2];
 }
 
-int mat_norm_squared_i3(const int a[3]) {
+int mat_norm_squared_i3(int const a[3]) {
     return a[0] * a[0] + a[1] * a[1] + a[2] * a[2];
 }
 
-void mat_cross_product_d3(double v[3], const double a[3], const double b[3]) {
+void mat_cross_product_d3(double v[3], double const a[3], double const b[3]) {
     v[0] = a[1] * b[2] - a[2] * b[1];
     v[1] = a[2] * b[0] - a[0] * b[2];
     v[2] = a[0] * b[1] - a[1] * b[0];
 }
 
-double mat_Dabs(const double a) {
+double mat_Dabs(double const a) {
     if (a < 0.0)
         return -a;
     else
@@ -352,14 +322,14 @@ double mat_Dabs(const double a) {
 }
 
 /* Round to a nearest integer */
-int mat_Nint(const double a) {
+int mat_Nint(double const a) {
     if (a < 0.0)
         return (int)(a - 0.5);
     else
         return (int)(a + 0.5);
 }
 
-double mat_Dmod1(const double a) {
+double mat_Dmod1(double const a) {
     double b;
     b = a - mat_Nint(a);
 
@@ -372,24 +342,23 @@ double mat_Dmod1(const double a) {
 /// @brief Return the remainder of a divided by 1.
 /// @param a
 /// @return Remainder between -0.5 and 0.5
-double mat_rem1(const double a) { return a - mat_Nint(a); }
+double mat_rem1(double const a) { return a - mat_Nint(a); }
 
-MatINT *mat_alloc_MatINT(const int size) {
+MatINT *mat_alloc_MatINT(int const size) {
     MatINT *matint;
 
     matint = NULL;
 
     if ((matint = (MatINT *)malloc(sizeof(MatINT))) == NULL) {
-        warning_print("spglib: Memory could not be allocated.");
+        warning_memory("matint");
         return NULL;
     }
 
     matint->size = size;
     if (size > 0) {
-        if ((matint->mat = (int(*)[3][3])malloc(sizeof(int[3][3]) * size)) ==
+        if ((matint->mat = (int (*)[3][3])malloc(sizeof(int[3][3]) * size)) ==
             NULL) {
-            warning_print("spglib: Memory could not be allocated ");
-            warning_print("(MatINT, line %d, %s).\n", __LINE__, __FILE__);
+            warning_memory("matint->mat");
             free(matint);
             matint = NULL;
             return NULL;
@@ -406,22 +375,21 @@ void mat_free_MatINT(MatINT *matint) {
     free(matint);
 }
 
-VecDBL *mat_alloc_VecDBL(const int size) {
+VecDBL *mat_alloc_VecDBL(int const size) {
     VecDBL *vecdbl;
 
     vecdbl = NULL;
 
     if ((vecdbl = (VecDBL *)malloc(sizeof(VecDBL))) == NULL) {
-        warning_print("spglib: Memory could not be allocated.");
+        warning_memory("vecdbl");
         return NULL;
     }
 
     vecdbl->size = size;
     if (size > 0) {
-        if ((vecdbl->vec = (double(*)[3])malloc(sizeof(double[3]) * size)) ==
+        if ((vecdbl->vec = (double (*)[3])malloc(sizeof(double[3]) * size)) ==
             NULL) {
-            warning_print("spglib: Memory could not be allocated ");
-            warning_print("(VecDBL, line %d, %s).\n", __LINE__, __FILE__);
+            warning_memory("vecdbl->vec");
             free(vecdbl);
             vecdbl = NULL;
             return NULL;
@@ -438,7 +406,7 @@ void mat_free_VecDBL(VecDBL *vecdbl) {
     free(vecdbl);
 }
 
-int mat_is_int_matrix(const double mat[3][3], const double symprec) {
+int mat_is_int_matrix(double const mat[3][3], double const symprec) {
     int i, j;
     for (i = 0; i < 3; i++) {
         for (j = 0; j < 3; j++) {
diff --git a/src/mathfunc.h b/src/mathfunc.h
index 6532db485..56eceac61 100644
--- a/src/mathfunc.h
+++ b/src/mathfunc.h
@@ -1,40 +1,12 @@
-/* Copyright (C) 2008 Atsushi Togo */
-/* All rights reserved. */
-
-/* This file is part of spglib. */
-
-/* Redistribution and use in source and binary forms, with or without */
-/* modification, are permitted provided that the following conditions */
-/* are met: */
-
-/* * Redistributions of source code must retain the above copyright */
-/*   notice, this list of conditions and the following disclaimer. */
-
-/* * Redistributions in binary form must reproduce the above copyright */
-/*   notice, this list of conditions and the following disclaimer in */
-/*   the documentation and/or other materials provided with the */
-/*   distribution. */
-
-/* * Neither the name of the spglib project nor the names of its */
-/*   contributors may be used to endorse or promote products derived */
-/*   from this software without specific prior written permission. */
-
-/* THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS */
-/* "AS IS" AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT */
-/* LIMITED TO, THE IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS */
-/* FOR A PARTICULAR PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL THE */
-/* COPYRIGHT HOLDER OR CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, */
-/* INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, */
-/* BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; */
-/* LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER */
-/* CAUSED AND ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT */
-/* LIABILITY, OR TORT (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN */
-/* ANY WAY OUT OF THE USE OF THIS SOFTWARE, EVEN IF ADVISED OF THE */
-/* POSSIBILITY OF SUCH DAMAGE. */
+// Copyright (C) 2008 Atsushi Togo
+// This file is part of spglib.
+// SPDX-License-Identifier: BSD-3-Clause
 
 #ifndef __mathfunc_H__
 #define __mathfunc_H__
 
+#include "base.h"
+
 typedef struct {
     int size;
     int (*mat)[3][3];
@@ -45,53 +17,54 @@ typedef struct {
     double (*vec)[3];
 } VecDBL;
 
-double mat_get_determinant_d3(const double a[3][3]);
-int mat_get_determinant_i3(const int a[3][3]);
-int mat_get_trace_i3(const int a[3][3]);
-void mat_copy_matrix_d3(double a[3][3], const double b[3][3]);
-void mat_copy_matrix_i3(int a[3][3], const int b[3][3]);
-void mat_copy_vector_d3(double a[3], const double b[3]);
-void mat_copy_vector_i3(int a[3], const int b[3]);
-int mat_check_identity_matrix_i3(const int a[3][3], const int b[3][3]);
-int mat_check_identity_matrix_d3(const double a[3][3], const double b[3][3],
-                                 const double symprec);
-int mat_check_identity_matrix_id3(const int a[3][3], const double b[3][3],
-                                  const double symprec);
-void mat_multiply_matrix_d3(double m[3][3], const double a[3][3],
-                            const double b[3][3]);
-void mat_multiply_matrix_i3(int m[3][3], const int a[3][3], const int b[3][3]);
-void mat_multiply_matrix_di3(double m[3][3], const double a[3][3],
-                             const int b[3][3]);
-void mat_multiply_matrix_id3(double m[3][3], const int a[3][3],
-                             const double b[3][3]);
-void mat_multiply_matrix_vector_i3(int v[3], const int a[3][3], const int b[3]);
-void mat_multiply_matrix_vector_d3(double v[3], const double a[3][3],
-                                   const double b[3]);
-void mat_multiply_matrix_vector_id3(double v[3], const int a[3][3],
-                                    const double b[3]);
-void mat_multiply_matrix_vector_di3(double v[3], const double a[3][3],
-                                    const int b[3]);
-void mat_add_matrix_i3(int m[3][3], const int a[3][3], const int b[3][3]);
-void mat_cast_matrix_3i_to_3d(double m[3][3], const int a[3][3]);
-void mat_cast_matrix_3d_to_3i(int m[3][3], const double a[3][3]);
-int mat_inverse_matrix_d3(double m[3][3], const double a[3][3],
-                          const double precision);
-int mat_get_similar_matrix_d3(double m[3][3], const double a[3][3],
-                              const double b[3][3], const double precision);
-void mat_transpose_matrix_d3(double a[3][3], const double b[3][3]);
-void mat_transpose_matrix_i3(int a[3][3], const int b[3][3]);
-void mat_get_metric(double metric[3][3], const double lattice[3][3]);
-double mat_norm_squared_d3(const double a[3]);
-int mat_norm_squared_i3(const int a[3]);
-void mat_cross_product_d3(double v[3], const double a[3], const double b[3]);
-double mat_Dabs(const double a);
-int mat_Nint(const double a);
-double mat_Dmod1(const double a);
-double mat_rem1(const double a);
-MatINT* mat_alloc_MatINT(const int size);
+double mat_get_determinant_d3(double const a[3][3]);
+int mat_get_determinant_i3(int const a[3][3]);
+int mat_get_trace_i3(int const a[3][3]);
+SPG_API_TEST void mat_copy_matrix_d3(double a[3][3], double const b[3][3]);
+void mat_copy_matrix_i3(int a[3][3], int const b[3][3]);
+void mat_copy_vector_d3(double a[3], double const b[3]);
+void mat_copy_vector_i3(int a[3], int const b[3]);
+int mat_check_identity_matrix_i3(int const a[3][3], int const b[3][3]);
+int mat_check_identity_matrix_d3(double const a[3][3], double const b[3][3],
+                                 double const symprec);
+int mat_check_identity_matrix_id3(int const a[3][3], double const b[3][3],
+                                  double const symprec);
+SPG_API_TEST void mat_multiply_matrix_d3(double m[3][3], double const a[3][3],
+                                         double const b[3][3]);
+void mat_multiply_matrix_i3(int m[3][3], int const a[3][3], int const b[3][3]);
+void mat_multiply_matrix_di3(double m[3][3], double const a[3][3],
+                             int const b[3][3]);
+void mat_multiply_matrix_id3(double m[3][3], int const a[3][3],
+                             double const b[3][3]);
+void mat_multiply_matrix_vector_i3(int v[3], int const a[3][3], int const b[3]);
+void mat_multiply_matrix_vector_d3(double v[3], double const a[3][3],
+                                   double const b[3]);
+void mat_multiply_matrix_vector_id3(double v[3], int const a[3][3],
+                                    double const b[3]);
+void mat_multiply_matrix_vector_di3(double v[3], double const a[3][3],
+                                    int const b[3]);
+void mat_add_matrix_i3(int m[3][3], int const a[3][3], int const b[3][3]);
+void mat_cast_matrix_3i_to_3d(double m[3][3], int const a[3][3]);
+SPG_API_TEST void mat_cast_matrix_3d_to_3i(int m[3][3], double const a[3][3]);
+SPG_API_TEST int mat_inverse_matrix_d3(double m[3][3], double const a[3][3],
+                                       double const precision);
+int mat_get_similar_matrix_d3(double m[3][3], double const a[3][3],
+                              double const b[3][3], double const precision);
+void mat_transpose_matrix_d3(double a[3][3], double const b[3][3]);
+void mat_transpose_matrix_i3(int a[3][3], int const b[3][3]);
+SPG_API_TEST void mat_get_metric(double metric[3][3],
+                                 double const lattice[3][3]);
+double mat_norm_squared_d3(double const a[3]);
+int mat_norm_squared_i3(int const a[3]);
+void mat_cross_product_d3(double v[3], double const a[3], double const b[3]);
+double mat_Dabs(double const a);
+int mat_Nint(double const a);
+double mat_Dmod1(double const a);
+double mat_rem1(double const a);
+MatINT* mat_alloc_MatINT(int const size);
 void mat_free_MatINT(MatINT* matint);
-VecDBL* mat_alloc_VecDBL(const int size);
+VecDBL* mat_alloc_VecDBL(int const size);
 void mat_free_VecDBL(VecDBL* vecdbl);
-int mat_is_int_matrix(const double mat[3][3], const double symprec);
+int mat_is_int_matrix(double const mat[3][3], double const symprec);
 
 #endif
diff --git a/src/msg_database.c b/src/msg_database.c
index 4ca26c9d1..b2d42e9a5 100644
--- a/src/msg_database.c
+++ b/src/msg_database.c
@@ -1,36 +1,6 @@
-/* Copyright (C) 2010 Atsushi Togo */
-/* All rights reserved. */
-
-/* This file is part of spglib. */
-
-/* Redistribution and use in source and binary forms, with or without */
-/* modification, are permitted provided that the following conditions */
-/* are met: */
-
-/* * Redistributions of source code must retain the above copyright */
-/*   notice, this list of conditions and the following disclaimer. */
-
-/* * Redistributions in binary form must reproduce the above copyright */
-/*   notice, this list of conditions and the following disclaimer in */
-/*   the documentation and/or other materials provided with the */
-/*   distribution. */
-
-/* * Neither the name of the spglib project nor the names of its */
-/*   contributors may be used to endorse or promote products derived */
-/*   from this software without specific prior written permission. */
-
-/* THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS */
-/* "AS IS" AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT */
-/* LIMITED TO, THE IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS */
-/* FOR A PARTICULAR PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL THE */
-/* COPYRIGHT HOLDER OR CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, */
-/* INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, */
-/* BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; */
-/* LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER */
-/* CAUSED AND ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT */
-/* LIABILITY, OR TORT (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN */
-/* ANY WAY OUT OF THE USE OF THIS SOFTWARE, EVEN IF ADVISED OF THE */
-/* POSSIBILITY OF SUCH DAMAGE. */
+// Copyright (C) 2010 Atsushi Togo
+// This file is part of spglib.
+// SPDX-License-Identifier: BSD-3-Clause
 
 #include "msg_database.h"
 
diff --git a/src/msg_database.h b/src/msg_database.h
index dd8649ea8..1b1736ee6 100644
--- a/src/msg_database.h
+++ b/src/msg_database.h
@@ -1,36 +1,6 @@
-/* Copyright (C) 2010 Atsushi Togo */
-/* All rights reserved. */
-
-/* This file is part of spglib. */
-
-/* Redistribution and use in source and binary forms, with or without */
-/* modification, are permitted provided that the following conditions */
-/* are met: */
-
-/* * Redistributions of source code must retain the above copyright */
-/*   notice, this list of conditions and the following disclaimer. */
-
-/* * Redistributions in binary form must reproduce the above copyright */
-/*   notice, this list of conditions and the following disclaimer in */
-/*   the documentation and/or other materials provided with the */
-/*   distribution. */
-
-/* * Neither the name of the spglib project nor the names of its */
-/*   contributors may be used to endorse or promote products derived */
-/*   from this software without specific prior written permission. */
-
-/* THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS */
-/* "AS IS" AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT */
-/* LIMITED TO, THE IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS */
-/* FOR A PARTICULAR PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL THE */
-/* COPYRIGHT HOLDER OR CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, */
-/* INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, */
-/* BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; */
-/* LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER */
-/* CAUSED AND ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT */
-/* LIABILITY, OR TORT (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN */
-/* ANY WAY OUT OF THE USE OF THIS SOFTWARE, EVEN IF ADVISED OF THE */
-/* POSSIBILITY OF SUCH DAMAGE. */
+// Copyright (C) 2010 Atsushi Togo
+// This file is part of spglib.
+// SPDX-License-Identifier: BSD-3-Clause
 
 #ifndef __msg_database_H__
 #define __msg_database_H__
@@ -46,11 +16,11 @@ typedef struct {
     int type;
 } MagneticSpacegroupType;
 
-MagneticSpacegroupType msgdb_get_magnetic_spacegroup_type(const int uni_number);
-MagneticSymmetry *msgdb_get_spacegroup_operations(const int uni_number,
-                                                  const int hall_number);
-void msgdb_get_uni_candidates(int uni_number_range[2], const int hall_number);
-Symmetry *msgdb_get_std_transformations(const int uni_number,
-                                        const int hall_number);
+MagneticSpacegroupType msgdb_get_magnetic_spacegroup_type(int const uni_number);
+MagneticSymmetry *msgdb_get_spacegroup_operations(int const uni_number,
+                                                  int const hall_number);
+void msgdb_get_uni_candidates(int uni_number_range[2], int const hall_number);
+Symmetry *msgdb_get_std_transformations(int const uni_number,
+                                        int const hall_number);
 
 #endif /* __msg_database_H__ */
diff --git a/src/niggli.c b/src/niggli.c
index c60f2e654..a0e2633c3 100644
--- a/src/niggli.c
+++ b/src/niggli.c
@@ -1,36 +1,6 @@
-/* Copyright (C) 2023 Atsushi Togo */
-/* All rights reserved. */
-
-/* This file is part of spglib. */
-
-/* Redistribution and use in source and binary forms, with or without */
-/* modification, are permitted provided that the following conditions */
-/* are met: */
-
-/* * Redistributions of source code must retain the above copyright */
-/*   notice, this list of conditions and the following disclaimer. */
-
-/* * Redistributions in binary form must reproduce the above copyright */
-/*   notice, this list of conditions and the following disclaimer in */
-/*   the documentation and/or other materials provided with the */
-/*   distribution. */
-
-/* * Neither the name of the spglib project nor the names of its */
-/*   contributors may be used to endorse or promote products derived */
-/*   from this software without specific prior written permission. */
-
-/* THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS */
-/* "AS IS" AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT */
-/* LIMITED TO, THE IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS */
-/* FOR A PARTICULAR PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL THE */
-/* COPYRIGHT HOLDER OR CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, */
-/* INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, */
-/* BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; */
-/* LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER */
-/* CAUSED AND ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT */
-/* LIABILITY, OR TORT (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN */
-/* ANY WAY OUT OF THE USE OF THIS SOFTWARE, EVEN IF ADVISED OF THE */
-/* POSSIBILITY OF SUCH DAMAGE. */
+// Copyright (C) 2023 Atsushi Togo
+// This file is part of spglib.
+// SPDX-License-Identifier: BSD-3-Clause
 
 #include "niggli.h"
 
@@ -57,8 +27,8 @@ typedef struct {
     double *lattice;
 } NiggliParams;
 
-static int get_num_attempts();
-static NiggliParams *initialize(const double *lattice_, const double eps_);
+static int get_num_attempts(void);
+static NiggliParams *initialize(double const *lattice_, double const eps_);
 static void finalize(double *lattice_, NiggliParams *p);
 static int reset(NiggliParams *p);
 static int step1(NiggliParams *p);
@@ -71,36 +41,31 @@ static int step7(NiggliParams *p);
 static int step8(NiggliParams *p);
 static int set_parameters(NiggliParams *p);
 static void set_angle_types(NiggliParams *p);
-static double *get_transpose(const double *M);
-static double *get_metric(const double *M);
-static double *multiply_matrices(const double *A, const double *B);
-static int layer_swap_axis(NiggliParams *p, const int aperiodic_axis);
+static double *get_transpose(double const *M);
+static double *get_metric(double const *M);
+static double *multiply_matrices(double const *A, double const *B);
+static int layer_swap_axis(NiggliParams *p, int const aperiodic_axis);
 static int step2_for_layer(NiggliParams *p);
 
-#ifdef SPGDEBUG
-static void debug_show(const int j, const NiggliParams *p) {
-    /* int i; */
-
+static inline void debug_show(int j, NiggliParams const *p) {
     if (j < 0) {
-        printf("Finish: ");
+        debug_print("Finish: ");
     } else {
-        printf("Step %d: ", j);
+        debug_print("Step %d: ", j);
     }
-    printf("%f %f %f %f %f %f\n", p->A, p->B, p->C, p->xi, p->eta, p->zeta);
+    debug_print("%f %f %f %f %f %f\n", p->A, p->B, p->C, p->xi, p->eta,
+                p->zeta);
 
-    /* printf("%d %d %d\n", p->l, p->m, p->n); */
-    /* for (i = 0; i < 3; i++) { */
-    /*   printf("%f %f %f\n", */
-    /*       p->lattice[i * 3], p->lattice[i * 3 + 1], p->lattice[i * 3 + 2]);
-     */
-    /* } */
+    // TODO: Remove or uncomment this debug script
+    // debug_print("%d %d %d\n", p->l, p->m, p->n);
+    // for (int i = 0; i < 3; i++) {
+    //     debug_print("%f %f %f\n", p->lattice[i * 3], p->lattice[i * 3 + 1],
+    //                 p->lattice[i * 3 + 2]);
+    // }
 }
-#else
-#define debug_show(...)
-#endif
 
-int get_num_attempts() {
-    const char *num_attempts_str = getenv("SPGLIB_NUM_ATTEMPTS");
+int get_num_attempts(void) {
+    char const *num_attempts_str = getenv("SPGLIB_NUM_ATTEMPTS");
     if (num_attempts_str != NULL) {
         // Try to parse the string as an integer
         char *end;
@@ -109,7 +74,7 @@ int get_num_attempts() {
         if (end != num_attempts_str && num_attempts > 0 &&
             num_attempts < INT_MAX)
             return (int)num_attempts;
-        warning_print("Could not parse SPGLIB_NUM_ATTEMPTS=%s\n",
+        warning_print("spglib: Could not parse SPGLIB_NUM_ATTEMPTS=%s\n",
                       num_attempts_str);
     }
     // Otherwise return default number of attempts
@@ -133,8 +98,8 @@ int niggli_get_micro_version(void) { return NIGGLI_MICRO_VERSION; }
 //       - Step 2 is skipped
 //       - (Steps 5 and 6 are not modified because axis c is perpendicular to
 //       the plane)
-int niggli_reduce(double *lattice_, const double eps_,
-                  const int aperiodic_axis) {
+int niggli_reduce(double *lattice_, double const eps_,
+                  int const aperiodic_axis) {
     int succeeded;
     NiggliParams *p;
     int (*steps[8])(NiggliParams *p) = {step1, step2, step3, step4,
@@ -186,7 +151,7 @@ int niggli_reduce(double *lattice_, const double eps_,
     return succeeded;
 }
 
-static NiggliParams *initialize(const double *lattice_, const double eps_) {
+static NiggliParams *initialize(double const *lattice_, double const eps_) {
     NiggliParams *p;
 
     p = NULL;
@@ -232,7 +197,7 @@ static NiggliParams *initialize(const double *lattice_, const double eps_) {
 }
 
 /* move aperiodic axis to c. */
-static int layer_swap_axis(NiggliParams *p, const int aperiodic_axis) {
+static int layer_swap_axis(NiggliParams *p, int const aperiodic_axis) {
     if (aperiodic_axis == 0) {
         p->tmat[0] = 0, p->tmat[1] = 0, p->tmat[2] = -1;
         p->tmat[3] = 0, p->tmat[4] = -1, p->tmat[5] = 0;
@@ -348,7 +313,7 @@ static int step2(NiggliParams *p) {
 static int step2_for_layer(NiggliParams *p) {
     if (p->B > p->C + p->eps || (!(fabs(p->B - p->C) > p->eps) &&
                                  fabs(p->eta) > fabs(p->zeta) + p->eps)) {
-        warning_print(
+        debug_print(
             "niggli: B > C or B = C and |eta| > |zeta|. Please elongate the "
             "aperiodic axis.");
     }
@@ -504,7 +469,7 @@ static int step8(NiggliParams *p) {
     }
 }
 
-static double *get_transpose(const double *M) {
+static double *get_transpose(double const *M) {
     int i, j;
     double *M_T;
 
@@ -524,7 +489,7 @@ static double *get_transpose(const double *M) {
     return M_T;
 }
 
-static double *get_metric(const double *M) {
+static double *get_metric(double const *M) {
     double *G, *M_T;
 
     G = NULL;
@@ -543,7 +508,7 @@ static double *get_metric(const double *M) {
     return G;
 }
 
-static double *multiply_matrices(const double *L, const double *R) {
+static double *multiply_matrices(double const *L, double const *R) {
     int i, j, k;
     double *M;
 
diff --git a/src/niggli.h b/src/niggli.h
index b19b76a42..7d33bf9d4 100644
--- a/src/niggli.h
+++ b/src/niggli.h
@@ -1,40 +1,12 @@
-/* Copyright (C) 2015 Atsushi Togo */
-/* All rights reserved. */
-
-/* This file is part of niggli. */
-
-/* Redistribution and use in source and binary forms, with or without */
-/* modification, are permitted provided that the following conditions */
-/* are met: */
-
-/* * Redistributions of source code must retain the above copyright */
-/*   notice, this list of conditions and the following disclaimer. */
-
-/* * Redistributions in binary form must reproduce the above copyright */
-/*   notice, this list of conditions and the following disclaimer in */
-/*   the documentation and/or other materials provided with the */
-/*   distribution. */
-
-/* * Neither the name of the niggli project nor the names of its */
-/*   contributors may be used to endorse or promote products derived */
-/*   from this software without specific prior written permission. */
-
-/* THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS */
-/* "AS IS" AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT */
-/* LIMITED TO, THE IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS */
-/* FOR A PARTICULAR PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL THE */
-/* COPYRIGHT HOLDER OR CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, */
-/* INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, */
-/* BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; */
-/* LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER */
-/* CAUSED AND ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT */
-/* LIABILITY, OR TORT (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN */
-/* ANY WAY OUT OF THE USE OF THIS SOFTWARE, EVEN IF ADVISED OF THE */
-/* POSSIBILITY OF SUCH DAMAGE. */
+// Copyright (C) 2015 Atsushi Togo
+// This file is part of spglib.
+// SPDX-License-Identifier: BSD-3-Clause
 
 #ifndef __NIGGLI_H__
 #define __NIGGLI_H__
 
+#include "base.h"
+
 #define NIGGLI_MAJOR_VERSION 0
 #define NIGGLI_MINOR_VERSION 1
 #define NIGGLI_MICRO_VERSION 2
@@ -42,7 +14,7 @@
 int niggli_get_major_version(void);
 int niggli_get_minor_version(void);
 int niggli_get_micro_version(void);
-int niggli_reduce(double* lattice_, const double eps_,
-                  const int aperiodic_axis);
+SPG_API_TEST int niggli_reduce(double* lattice_, double const eps_,
+                               int const aperiodic_axis);
 
 #endif
diff --git a/src/overlap.c b/src/overlap.c
index 05332d82e..e3275a3c2 100644
--- a/src/overlap.c
+++ b/src/overlap.c
@@ -1,36 +1,6 @@
-/* Copyright (C) 2017 Atsushi Togo */
-/* All rights reserved. */
-
-/* This file is part of spglib. */
-
-/* Redistribution and use in source and binary forms, with or without */
-/* modification, are permitted provided that the following conditions */
-/* are met: */
-
-/* * Redistributions of source code must retain the above copyright */
-/*   notice, this list of conditions and the following disclaimer. */
-
-/* * Redistributions in binary form must reproduce the above copyright */
-/*   notice, this list of conditions and the following disclaimer in */
-/*   the documentation and/or other materials provided with the */
-/*   distribution. */
-
-/* * Neither the name of the spglib project nor the names of its */
-/*   contributors may be used to endorse or promote products derived */
-/*   from this software without specific prior written permission. */
-
-/* THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS */
-/* "AS IS" AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT */
-/* LIMITED TO, THE IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS */
-/* FOR A PARTICULAR PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL THE */
-/* COPYRIGHT HOLDER OR CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, */
-/* INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, */
-/* BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; */
-/* LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER */
-/* CAUSED AND ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT */
-/* LIABILITY, OR TORT (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN */
-/* ANY WAY OUT OF THE USE OF THIS SOFTWARE, EVEN IF ADVISED OF THE */
-/* POSSIBILITY OF SUCH DAMAGE. */
+// Copyright (C) 2017 Atsushi Togo
+// This file is part of spglib.
+// SPDX-License-Identifier: BSD-3-Clause
 
 #include "overlap.h"
 
@@ -45,66 +15,66 @@
 /* 'a++' generalized to an arbitrary increment. */
 /* Performs 'a += b' and returns the old value of a. */
 #ifndef SPG_POST_INCREMENT
-#define SPG_POST_INCREMENT(a, b) ((a) += (b), (a) - (b))
+    #define SPG_POST_INCREMENT(a, b) ((a) += (b), (a) - (b))
 #endif
 
 /* deal with inline */
 #if defined(_MSC_VER)
-#define OVL_INLINE __forceinline
+    #define OVL_INLINE __forceinline
 #elif defined(__clang__)
-#define OVL_INLINE __inline__ __attribute__((__always_inline__))
+    #define OVL_INLINE __inline__ __attribute__((__always_inline__))
 #elif defined(__GNUC__) &&                                   \
     (defined(__GNUC_STDC_INLINE__) ||                        \
      (defined(__STDC__) && (__STDC_VERSION__ >= 199901L)) || \
      (__GNUC__ > 4 || (__GNUC__ == 4 && __GNUC_MINOR__ >= 2)))
-#define OVL_INLINE __inline__ __attribute__((__always_inline__))
+    #define OVL_INLINE __inline__ __attribute__((__always_inline__))
 #else
-#define OVL_INLINE /* empty */
+    #define OVL_INLINE /* empty */
 #endif
 
 /* Note: data_out and data_in MUST NOT ALIAS. */
-static void permute(void *data_out, const void *data_in, const int *perm,
+static void permute(void *data_out, void const *data_in, int const *perm,
                     int value_size, int n);
 
-static void permute_int(int *data_out, const int *data_in, const int *perm,
-                        const int n);
+static void permute_int(int *data_out, int const *data_in, int const *perm,
+                        int const n);
 
-static void permute_double_3(double (*data_out)[3], const double (*data_in)[3],
-                             const int *perm, const int n);
+static void permute_double_3(double (*data_out)[3], double const (*data_in)[3],
+                             int const *perm, int const n);
 
-static int ValueWithIndex_comparator(const void *pa, const void *pb);
+static int ValueWithIndex_comparator(void const *pa, void const *pb);
 
 static void *perm_argsort_work_malloc(int n);
 
 static void perm_argsort_work_free(void *work);
 
-static int perm_argsort(int *perm, const int *types, const double *values,
-                        void *provided_work, const int n);
+static int perm_argsort(int *perm, int const *types, double const *values,
+                        void *provided_work, int const n);
 
 static int check_possible_overlap(OverlapChecker *checker,
-                                  const double test_trans[3],
-                                  const int rot[3][3], const double symprec);
+                                  double const test_trans[3],
+                                  int const rot[3][3], double const symprec);
 
 static int argsort_by_lattice_point_distance(
-    int *perm, const double lattice[3][3], const double (*positions)[3],
-    const int *types, double *distance_temp, void *argsort_work,
-    const int size);
+    int *perm, double const lattice[3][3], double const (*positions)[3],
+    int const *types, double *distance_temp, void *argsort_work,
+    int const size);
 
 static OverlapChecker *overlap_checker_alloc(int size);
 
 static int check_total_overlap_for_sorted(
-    const double lattice[3][3], const double (*pos_original)[3],
-    const double (*pos_rotated)[3], const int types_original[],
-    const int types_rotated[], const int num_pos, const double symprec);
+    double const lattice[3][3], double const (*pos_original)[3],
+    double const (*pos_rotated)[3], int const types_original[],
+    int const types_rotated[], int const num_pos, double const symprec);
 /* ovl_check_total_overlap ,check_total_overlap_for_sorted, layer_has_overlap */
 /* and layer_has_overlap_with_same_type are copied to get rid of some if
  * statement */
 /* I have not tested if it is better in efficiency. */
 static int check_layer_total_overlap_for_sorted(
-    const double lattice[3][3], const double (*pos_original)[3],
-    const double (*pos_rotated)[3], const int types_original[],
-    const int types_rotated[], const int num_pos, const int periodic_axes[3],
-    const double symprec);
+    double const lattice[3][3], double const (*pos_original)[3],
+    double const (*pos_rotated)[3], int const types_original[],
+    int const types_rotated[], int const num_pos, int const periodic_axes[3],
+    double const symprec);
 
 /* Note that some compilers apparently don't like it
  * when you have a separate prototype with a function
@@ -113,8 +83,8 @@ static int check_layer_total_overlap_for_sorted(
  * As an aside, yes, significant performance is lost
  * for large structures if these functions aren't inlined. */
 
-static OVL_INLINE double cartesian_norm(const double lat[3][3],
-                                        const double v[3]) {
+static OVL_INLINE double cartesian_norm(double const lat[3][3],
+                                        double const v[3]) {
     double temp[3];
     temp[0] = lat[0][0] * v[0] + lat[0][1] * v[1] + lat[0][2] * v[2];
     temp[1] = lat[1][0] * v[0] + lat[1][1] * v[1] + lat[1][2] * v[2];
@@ -123,16 +93,16 @@ static OVL_INLINE double cartesian_norm(const double lat[3][3],
     return sqrt(temp[0] * temp[0] + temp[1] * temp[1] + temp[2] * temp[2]);
 }
 
-static OVL_INLINE int Nint(const double a) {
+static OVL_INLINE int Nint(double const a) {
     if (a < 0.0)
         return (int)(a - 0.5);
     else
         return (int)(a + 0.5);
 }
 
-static OVL_INLINE int has_overlap(const double a[3], const double b[3],
-                                  const double lattice[3][3],
-                                  const double symprec) {
+static OVL_INLINE int has_overlap(double const a[3], double const b[3],
+                                  double const lattice[3][3],
+                                  double const symprec) {
     double v_diff[3];
     v_diff[0] = a[0] - b[0];
     v_diff[2] = a[2] - b[2];
@@ -150,8 +120,8 @@ static OVL_INLINE int has_overlap(const double a[3], const double b[3],
 }
 
 static OVL_INLINE int has_overlap_with_same_type(
-    const double a[3], const double b[3], const int type_a, const int type_b,
-    const double lattice[3][3], const double symprec) {
+    double const a[3], double const b[3], int const type_a, int const type_b,
+    double const lattice[3][3], double const symprec) {
     if (type_a == type_b) {
         return has_overlap(a, b, lattice, symprec);
     } else {
@@ -160,10 +130,10 @@ static OVL_INLINE int has_overlap_with_same_type(
 }
 
 /* Modified from has_overlap */
-static OVL_INLINE int layer_has_overlap(const double a[3], const double b[3],
-                                        const double lattice[3][3],
-                                        const int periodic_axes[2],
-                                        const double symprec) {
+static OVL_INLINE int layer_has_overlap(double const a[3], double const b[3],
+                                        double const lattice[3][3],
+                                        int const periodic_axes[2],
+                                        double const symprec) {
     double v_diff[3];
     v_diff[0] = a[0] - b[0];
     v_diff[1] = a[1] - b[1];
@@ -180,9 +150,9 @@ static OVL_INLINE int layer_has_overlap(const double a[3], const double b[3],
 }
 
 static OVL_INLINE int layer_has_overlap_with_same_type(
-    const double a[3], const double b[3], const int type_a, const int type_b,
-    const double lattice[3][3], const int periodic_axes[2],
-    const double symprec) {
+    double const a[3], double const b[3], int const type_a, int const type_b,
+    double const lattice[3][3], int const periodic_axes[2],
+    double const symprec) {
     if (type_a == type_b) {
         return layer_has_overlap(a, b, lattice, periodic_axes, symprec);
     } else {
@@ -214,7 +184,7 @@ void ovl_overlap_checker_free(OverlapChecker *checker) {
     }
 }
 
-OverlapChecker *ovl_overlap_checker_init(const Cell *cell) {
+OverlapChecker *ovl_overlap_checker_init(Cell const *cell) {
     int i, lattice_rank;
     OverlapChecker *checker;
     checker = NULL;
@@ -260,9 +230,9 @@ OverlapChecker *ovl_overlap_checker_init(const Cell *cell) {
 /* you can create one OverlapChecker from the Cell and call this function many
  * times. */
 /* -1: Error.  0:  Not a symmetry.   1. Is a symmetry. */
-int ovl_check_total_overlap(OverlapChecker *checker, const double test_trans[3],
-                            const int rot[3][3], const double symprec,
-                            const int is_identity) {
+int ovl_check_total_overlap(OverlapChecker *checker, double const test_trans[3],
+                            int const rot[3][3], double const symprec,
+                            int const is_identity) {
     int i, k, check;
 
     /* Check a few atoms by brute force before continuing. */
@@ -322,9 +292,9 @@ int ovl_check_total_overlap(OverlapChecker *checker, const double test_trans[3],
  * times. */
 /* -1: Error.  0:  Not a symmetry.   1. Is a symmetry. */
 int ovl_check_layer_total_overlap(OverlapChecker *checker,
-                                  const double test_trans[3],
-                                  const int rot[3][3], const double symprec,
-                                  const int is_identity) {
+                                  double const test_trans[3],
+                                  int const rot[3][3], double const symprec,
+                                  int const is_identity) {
     int i, k, check;
 
     /* Check a few atoms by brute force before continuing. */
@@ -376,7 +346,7 @@ int ovl_check_layer_total_overlap(OverlapChecker *checker,
     return check;
 }
 
-static int ValueWithIndex_comparator(const void *pa, const void *pb) {
+static int ValueWithIndex_comparator(void const *pa, void const *pb) {
     int cmp;
     ValueWithIndex a, b;
 
@@ -399,8 +369,7 @@ static void *perm_argsort_work_malloc(int n) {
 
     if ((work = (ValueWithIndex *)(malloc(sizeof(ValueWithIndex) * n))) ==
         NULL) {
-        warning_print(
-            "spglib: Memory could not be allocated for argsort workspace.");
+        warning_memory("work");
         return NULL;
     }
     return work;
@@ -413,8 +382,8 @@ static void perm_argsort_work_free(void *work) { free(work); }
 /* to have the same type. */
 /* */
 /* Returns 0 on failure. */
-static int perm_argsort(int *perm, const int *types, const double *values,
-                        void *provided_work, const int n) {
+static int perm_argsort(int *perm, int const *types, double const *values,
+                        void *provided_work, int const n) {
     int i;
     ValueWithIndex *work;
 
@@ -451,10 +420,10 @@ static int perm_argsort(int *perm, const int *types, const double *values,
 
 /* Permute an array. */
 /* data_out and data_in MUST NOT ALIAS. */
-static void permute(void *data_out, const void *data_in, const int *perm,
+static void permute(void *data_out, void const *data_in, int const *perm,
                     int value_size, int n) {
     int i;
-    const void *read;
+    void const *read;
     void *write;
 
     for (i = 0; i < n; i++) {
@@ -467,13 +436,13 @@ static void permute(void *data_out, const void *data_in, const int *perm,
 /* ***************************************** */
 /*             OverlapChecker                */
 
-static void permute_int(int *data_out, const int *data_in, const int *perm,
-                        const int n) {
+static void permute_int(int *data_out, int const *data_in, int const *perm,
+                        int const n) {
     permute(data_out, data_in, perm, sizeof(int), n);
 }
 
-static void permute_double_3(double (*data_out)[3], const double (*data_in)[3],
-                             const int *perm, const int n) {
+static void permute_double_3(double (*data_out)[3], double const (*data_in)[3],
+                             int const *perm, int const n) {
     permute(data_out, data_in, perm, sizeof(double[3]), n);
 }
 
@@ -503,12 +472,12 @@ static OverlapChecker *overlap_checker_alloc(int size) {
     blob_size = offset;
 
     if ((checker = (OverlapChecker *)malloc(sizeof(OverlapChecker))) == NULL) {
-        warning_print("spglib: Memory could not be allocated for checker.");
+        warning_memory("checker");
         return NULL;
     }
 
     if ((checker->blob = malloc(blob_size)) == NULL) {
-        warning_print("spglib: Memory could not be allocated for checker.");
+        warning_memory("checker->blob");
         free(checker);
         checker = NULL;
         return NULL;
@@ -528,12 +497,12 @@ static OverlapChecker *overlap_checker_alloc(int size) {
     /* The C spec doesn't allow arithmetic directly on 'void *', */
     /* so a 'char *' is used. */
     chr_blob = (char *)checker->blob;
-    checker->pos_temp_1 = (double(*)[3])(chr_blob + offset_pos_temp_1);
-    checker->pos_temp_2 = (double(*)[3])(chr_blob + offset_pos_temp_2);
+    checker->pos_temp_1 = (double (*)[3])(chr_blob + offset_pos_temp_1);
+    checker->pos_temp_2 = (double (*)[3])(chr_blob + offset_pos_temp_2);
     checker->distance_temp = (double *)(chr_blob + offset_distance_temp);
     checker->perm_temp = (int *)(chr_blob + offset_perm_temp);
-    checker->lattice = (double(*)[3])(chr_blob + offset_lattice);
-    checker->pos_sorted = (double(*)[3])(chr_blob + offset_pos_sorted);
+    checker->lattice = (double (*)[3])(chr_blob + offset_lattice);
+    checker->pos_sorted = (double (*)[3])(chr_blob + offset_pos_sorted);
     checker->types_sorted = (int *)(chr_blob + offset_types_sorted);
     checker->periodic_axes = (int *)(chr_blob + offset_periodic_axes);
 
@@ -541,9 +510,9 @@ static OverlapChecker *overlap_checker_alloc(int size) {
 }
 
 static int argsort_by_lattice_point_distance(
-    int *perm, const double lattice[3][3], const double (*positions)[3],
-    const int *types, double *distance_temp, void *argsort_work,
-    const int size) {
+    int *perm, double const lattice[3][3], double const (*positions)[3],
+    int const *types, double *distance_temp, void *argsort_work,
+    int const size) {
     double diff[3];
     int i, k;
     double x;
@@ -569,8 +538,8 @@ static int argsort_by_lattice_point_distance(
 /* It only inspects a few atoms. */
 /* 0:  Not a symmetry.   1. Possible symmetry. */
 static int check_possible_overlap(OverlapChecker *checker,
-                                  const double test_trans[3],
-                                  const int rot[3][3], const double symprec) {
+                                  double const test_trans[3],
+                                  int const rot[3][3], double const symprec) {
     double pos_rot[3];
     int i, i_test, k, max_search_num, search_num;
     int type_rot, is_found;
@@ -617,9 +586,9 @@ static int check_possible_overlap(OverlapChecker *checker,
 /* between pos_original and pos_rotated is small. */
 /* -1: Error.  0: False.  1:  True. */
 static int check_total_overlap_for_sorted(
-    const double lattice[3][3], const double (*pos_original)[3],
-    const double (*pos_rotated)[3], const int types_original[],
-    const int types_rotated[], const int num_pos, const double symprec) {
+    double const lattice[3][3], double const (*pos_original)[3],
+    double const (*pos_rotated)[3], int const types_original[],
+    int const types_rotated[], int const num_pos, double const symprec) {
     int *found;
     int i, i_orig, i_rot;
     int search_start;
@@ -627,7 +596,7 @@ static int check_total_overlap_for_sorted(
     found = NULL;
 
     if ((found = (int *)malloc(num_pos * sizeof(int))) == NULL) {
-        warning_print("spglib: Memory could not be allocated");
+        warning_memory("found");
         return -1;
     }
 
@@ -679,10 +648,10 @@ static int check_total_overlap_for_sorted(
 /* between pos_original and pos_rotated is small. */
 /* -1: Error.  0: False.  1:  True. */
 static int check_layer_total_overlap_for_sorted(
-    const double lattice[3][3], const double (*pos_original)[3],
-    const double (*pos_rotated)[3], const int types_original[],
-    const int types_rotated[], const int num_pos, const int periodic_axes[3],
-    const double symprec) {
+    double const lattice[3][3], double const (*pos_original)[3],
+    double const (*pos_rotated)[3], int const types_original[],
+    int const types_rotated[], int const num_pos, int const periodic_axes[3],
+    double const symprec) {
     int *found;
     int i, i_orig, i_rot;
     int search_start;
@@ -690,7 +659,7 @@ static int check_layer_total_overlap_for_sorted(
     found = NULL;
 
     if ((found = (int *)malloc(num_pos * sizeof(int))) == NULL) {
-        warning_print("spglib: Memory could not be allocated");
+        warning_memory("found");
         return -1;
     }
 
diff --git a/src/overlap.h b/src/overlap.h
index cfd427c46..b223935e7 100644
--- a/src/overlap.h
+++ b/src/overlap.h
@@ -1,36 +1,6 @@
-/* Copyright (C) 2017 Atsushi Togo */
-/* All rights reserved. */
-
-/* This file is part of spglib. */
-
-/* Redistribution and use in source and binary forms, with or without */
-/* modification, are permitted provided that the following conditions */
-/* are met: */
-
-/* * Redistributions of source code must retain the above copyright */
-/*   notice, this list of conditions and the following disclaimer. */
-
-/* * Redistributions in binary form must reproduce the above copyright */
-/*   notice, this list of conditions and the following disclaimer in */
-/*   the documentation and/or other materials provided with the */
-/*   distribution. */
-
-/* * Neither the name of the spglib project nor the names of its */
-/*   contributors may be used to endorse or promote products derived */
-/*   from this software without specific prior written permission. */
-
-/* THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS */
-/* "AS IS" AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT */
-/* LIMITED TO, THE IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS */
-/* FOR A PARTICULAR PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL THE */
-/* COPYRIGHT HOLDER OR CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, */
-/* INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, */
-/* BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; */
-/* LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER */
-/* CAUSED AND ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT */
-/* LIABILITY, OR TORT (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN */
-/* ANY WAY OUT OF THE USE OF THIS SOFTWARE, EVEN IF ADVISED OF THE */
-/* POSSIBILITY OF SUCH DAMAGE. */
+// Copyright (C) 2017 Atsushi Togo
+// This file is part of spglib.
+// SPDX-License-Identifier: BSD-3-Clause
 
 #include "cell.h"
 #include "mathfunc.h"
@@ -62,15 +32,15 @@ typedef struct {
     int *periodic_axes;
 } OverlapChecker;
 
-OverlapChecker *ovl_overlap_checker_init(const Cell *cell);
+OverlapChecker *ovl_overlap_checker_init(Cell const *cell);
 
-int ovl_check_total_overlap(OverlapChecker *checker, const double test_trans[3],
-                            const int rot[3][3], const double symprec,
-                            const int is_identity);
+int ovl_check_total_overlap(OverlapChecker *checker, double const test_trans[3],
+                            int const rot[3][3], double const symprec,
+                            int const is_identity);
 
 int ovl_check_layer_total_overlap(OverlapChecker *checker,
-                                  const double test_trans[3],
-                                  const int rot[3][3], const double symprec,
-                                  const int is_identity);
+                                  double const test_trans[3],
+                                  int const rot[3][3], double const symprec,
+                                  int const is_identity);
 
 void ovl_overlap_checker_free(OverlapChecker *checker);
diff --git a/src/pointgroup.c b/src/pointgroup.c
index 2f64d403a..bd2ffa096 100644
--- a/src/pointgroup.c
+++ b/src/pointgroup.c
@@ -1,36 +1,6 @@
-/* Copyright (C) 2008 Atsushi Togo */
-/* All rights reserved. */
-
-/* This file is part of spglib. */
-
-/* Redistribution and use in source and binary forms, with or without */
-/* modification, are permitted provided that the following conditions */
-/* are met: */
-
-/* * Redistributions of source code must retain the above copyright */
-/*   notice, this list of conditions and the following disclaimer. */
-
-/* * Redistributions in binary form must reproduce the above copyright */
-/*   notice, this list of conditions and the following disclaimer in */
-/*   the documentation and/or other materials provided with the */
-/*   distribution. */
-
-/* * Neither the name of the spglib project nor the names of its */
-/*   contributors may be used to endorse or promote products derived */
-/*   from this software without specific prior written permission. */
-
-/* THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS */
-/* "AS IS" AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT */
-/* LIMITED TO, THE IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS */
-/* FOR A PARTICULAR PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL THE */
-/* COPYRIGHT HOLDER OR CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, */
-/* INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, */
-/* BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; */
-/* LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER */
-/* CAUSED AND ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT */
-/* LIABILITY, OR TORT (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN */
-/* ANY WAY OUT OF THE USE OF THIS SOFTWARE, EVEN IF ADVISED OF THE */
-/* POSSIBILITY OF SUCH DAMAGE. */
+// Copyright (C) 2008 Atsushi Togo
+// This file is part of spglib.
+// SPDX-License-Identifier: BSD-3-Clause
 
 #include "pointgroup.h"
 
@@ -349,35 +319,35 @@ static int rot_axes[][3] = {
     {3, 1, -1},  {3, -1, 1},  {3, -1, -1},
 };
 
-static int get_pointgroup_number_by_rotations(const int rotations[][3][3],
-                                              const int num_rotations);
-static int get_pointgroup_number(const PointSymmetry* pointsym);
+static int get_pointgroup_number_by_rotations(int const rotations[][3][3],
+                                              int const num_rotations);
+static int get_pointgroup_number(PointSymmetry const* pointsym);
 static int get_pointgroup_class_table(int table[10],
-                                      const PointSymmetry* pointsym);
-static int get_rotation_type(const int rot[3][3]);
-static int get_rotation_axis(const int rot[3][3]);
-static int get_orthogonal_axis(int ortho_axes[], const int proper_rot[3][3],
-                               const int rot_order);
-static int laue2m(int axes[3], const PointSymmetry* pointsym);
-static int layer_laue2m(int axes[3], const PointSymmetry* pointsym,
-                        const int aperiodic_axis);
-
-static int laue_one_axis(int axes[3], const PointSymmetry* pointsym,
-                         const int rot_order);
-static int lauennn(int axes[3], const PointSymmetry* pointsym,
-                   const int rot_order, const int aperiodic_axis);
-static int get_axes(int axes[3], const Laue laue, const PointSymmetry* pointsym,
-                    const int aperiodic_axis);
-static void get_proper_rotation(int prop_rot[3][3], const int rot[3][3]);
-static void set_transformation_matrix(int tmat[3][3], const int axes[3]);
-static int is_exist_axis(const int axis_vec[3], const int axis_index);
+                                      PointSymmetry const* pointsym);
+static int get_rotation_type(int const rot[3][3]);
+static int get_rotation_axis(int const rot[3][3]);
+static int get_orthogonal_axis(int ortho_axes[], int const proper_rot[3][3],
+                               int const rot_order);
+static int laue2m(int axes[3], PointSymmetry const* pointsym);
+static int layer_laue2m(int axes[3], PointSymmetry const* pointsym,
+                        int const aperiodic_axis);
+
+static int laue_one_axis(int axes[3], PointSymmetry const* pointsym,
+                         int const rot_order);
+static int lauennn(int axes[3], PointSymmetry const* pointsym,
+                   int const rot_order, int const aperiodic_axis);
+static int get_axes(int axes[3], Laue const laue, PointSymmetry const* pointsym,
+                    int const aperiodic_axis);
+static void get_proper_rotation(int prop_rot[3][3], int const rot[3][3]);
+static void set_transformation_matrix(int tmat[3][3], int const axes[3]);
+static int is_exist_axis(int const axis_vec[3], int const axis_index);
 static void sort_axes(int axes[3]);
-static void layer_check_and_sort_axes(int axes[3], const int aperiodic_axis);
+static void layer_check_and_sort_axes(int axes[3], int const aperiodic_axis);
 
 Pointgroup ptg_get_transformation_matrix(int transform_mat[3][3],
-                                         const int rotations[][3][3],
-                                         const int num_rotations,
-                                         const int aperiodic_axis) {
+                                         int const rotations[][3][3],
+                                         int const num_rotations,
+                                         int const aperiodic_axis) {
     int i, j, pg_num;
     int axes[3];
     PointSymmetry pointsym;
@@ -401,15 +371,14 @@ Pointgroup ptg_get_transformation_matrix(int transform_mat[3][3],
         get_axes(axes, pointgroup.laue, &pointsym, aperiodic_axis);
         set_transformation_matrix(transform_mat, axes);
     } else {
-        warning_print("spglib: No point group was found ");
-        warning_print("(line %d, %s).\n", __LINE__, __FILE__);
+        info_print("spglib: No point group was found\n");
         pointgroup.number = 0;
     }
 
     return pointgroup;
 }
 
-Pointgroup ptg_get_pointgroup(const int pointgroup_number) {
+Pointgroup ptg_get_pointgroup(int const pointgroup_number) {
     int i;
     Pointgroup pointgroup;
     PointgroupType pointgroup_type;
@@ -437,8 +406,8 @@ Pointgroup ptg_get_pointgroup(const int pointgroup_number) {
 }
 
 // @brief Construct PointSymmetry from given `rotations`
-PointSymmetry ptg_get_pointsymmetry(const int rotations[][3][3],
-                                    const int num_rotations) {
+PointSymmetry ptg_get_pointsymmetry(int const rotations[][3][3],
+                                    int const num_rotations) {
     int i, j;
     PointSymmetry pointsym;
 
@@ -457,15 +426,15 @@ PointSymmetry ptg_get_pointsymmetry(const int rotations[][3][3],
     return pointsym;
 }
 
-static int get_pointgroup_number_by_rotations(const int rotations[][3][3],
-                                              const int num_rotations) {
+static int get_pointgroup_number_by_rotations(int const rotations[][3][3],
+                                              int const num_rotations) {
     PointSymmetry pointsym;
 
     pointsym = ptg_get_pointsymmetry(rotations, num_rotations);
     return get_pointgroup_number(&pointsym);
 }
 
-static int get_pointgroup_number(const PointSymmetry* pointsym) {
+static int get_pointgroup_number(PointSymmetry const* pointsym) {
     int i, j, pg_num, counter;
     int table[10];
     PointgroupType pointgroup_type;
@@ -503,7 +472,7 @@ static int get_pointgroup_number(const PointSymmetry* pointsym) {
 // or roto-rotations
 // @param[in] pointsym
 static int get_pointgroup_class_table(int table[10],
-                                      const PointSymmetry* pointsym) {
+                                      PointSymmetry const* pointsym) {
     /* Look-up table */
     /* Operation   -6 -4 -3 -2 -1  1  2  3  4  6 */
     /* Trace     -  2 -1  0  1 -3  3 -1  0  1  2 */
@@ -537,12 +506,11 @@ static int get_pointgroup_class_table(int table[10],
     return 1;
 
 err:
-    warning_print("spglib: No point group symbol found ");
-    warning_print("(line %d, %s).\n", __LINE__, __FILE__);
+    warning_print("spglib: No point group symbol found\n");
     return 0;
 }
 
-static int get_rotation_type(const int rot[3][3]) {
+static int get_rotation_type(int const rot[3][3]) {
     int rot_type;
 
     if (mat_get_determinant_i3(rot) == -1) {
@@ -599,8 +567,8 @@ static int get_rotation_type(const int rot[3][3]) {
 // @param[in] laue
 // @param[in] pointsym
 // @param[in] aperiodic_axis
-static int get_axes(int axes[3], const Laue laue, const PointSymmetry* pointsym,
-                    const int aperiodic_axis) {
+static int get_axes(int axes[3], Laue const laue, PointSymmetry const* pointsym,
+                    int const aperiodic_axis) {
     switch (laue) {
         case LAUE1:
             axes[0] = 0;  // {1, 0, 0}
@@ -648,7 +616,7 @@ static int get_axes(int axes[3], const Laue laue, const PointSymmetry* pointsym,
     return 1;
 }
 
-static int laue2m(int axes[3], const PointSymmetry* pointsym) {
+static int laue2m(int axes[3], PointSymmetry const* pointsym) {
     int i, num_ortho_axis, norm, min_norm, is_found;
     int prop_rot[3][3];
     int ortho_axes[NUM_ROT_AXES];
@@ -725,8 +693,8 @@ static int laue2m(int axes[3], const PointSymmetry* pointsym) {
 
 // @note The two-fold axis is set to axis-a. Axes b and c forms the periodic
 // plane.
-static int layer_laue2m(int axes[3], const PointSymmetry* pointsym,
-                        const int aperiodic_axis) {
+static int layer_laue2m(int axes[3], PointSymmetry const* pointsym,
+                        int const aperiodic_axis) {
     int i, num_ortho_axis, norm, min_norm, is_found;
     int prop_rot[3][3];
     int ortho_axes[NUM_ROT_AXES];
@@ -832,8 +800,8 @@ static int layer_laue2m(int axes[3], const PointSymmetry* pointsym,
 }
 
 // For Laue classes 4/m, 4/mmm, -3, -3/m, 6/m, 6/mmm
-static int laue_one_axis(int axes[3], const PointSymmetry* pointsym,
-                         const int rot_order) {
+static int laue_one_axis(int axes[3], PointSymmetry const* pointsym,
+                         int const rot_order) {
     int i, j, num_ortho_axis, det, is_found, tmpval;
     int axis_vec[3], tmp_axes[3];
     int prop_rot[3][3], t_mat[3][3];
@@ -902,8 +870,7 @@ static int laue_one_axis(int axes[3], const PointSymmetry* pointsym,
     }
 
 err: /* axes are not correctly found. */
-    warning_print("spglib: Secondary axis is not found.");
-    warning_print("(line %d, %s).\n", __LINE__, __FILE__);
+    warning_print("spglib: Secondary axis is not found.\n");
     return 0;
 
 end:
@@ -922,8 +889,8 @@ static int laue_one_axis(int axes[3], const PointSymmetry* pointsym,
 }
 
 // For Laue classes mmm, m-3, m-3m
-static int lauennn(int axes[3], const PointSymmetry* pointsym,
-                   const int rot_order, const int aperiodic_axis) {
+static int lauennn(int axes[3], PointSymmetry const* pointsym,
+                   int const rot_order, int const aperiodic_axis) {
     int i, count, axis;
     int prop_rot[3][3];
 
@@ -956,7 +923,7 @@ static int lauennn(int axes[3], const PointSymmetry* pointsym,
     return 1;
 }
 
-static int get_rotation_axis(const int proper_rot[3][3]) {
+static int get_rotation_axis(int const proper_rot[3][3]) {
     int i, axis = -1;
     int vec[3];
 
@@ -988,8 +955,8 @@ static int get_rotation_axis(const int proper_rot[3][3]) {
 // @param[in] proper_rot Proper rotation
 // @param[in] rot_order
 // @return Size of orthogonal axes
-static int get_orthogonal_axis(int ortho_axes[], const int proper_rot[3][3],
-                               const int rot_order) {
+static int get_orthogonal_axis(int ortho_axes[], int const proper_rot[3][3],
+                               int const rot_order) {
     int i, num_ortho_axis;
     int vec[3];
     int sum_rot[3][3], rot[3][3];
@@ -1017,7 +984,7 @@ static int get_orthogonal_axis(int ortho_axes[], const int proper_rot[3][3],
 }
 
 // @brief If `rot` is improper, output `rot` with inversion.
-static void get_proper_rotation(int prop_rot[3][3], const int rot[3][3]) {
+static void get_proper_rotation(int prop_rot[3][3], int const rot[3][3]) {
     if (mat_get_determinant_i3(rot) == -1) {
         mat_multiply_matrix_i3(prop_rot, inversion, rot);
     } else {
@@ -1026,7 +993,7 @@ static void get_proper_rotation(int prop_rot[3][3], const int rot[3][3]) {
 }
 
 // @brief Construct `tmat` from given indices corresponding to `rot_axes`
-static void set_transformation_matrix(int tmat[3][3], const int axes[3]) {
+static void set_transformation_matrix(int tmat[3][3], int const axes[3]) {
     int i, j, s[3];
 
     for (i = 0; i < 3; i++) {
@@ -1045,7 +1012,7 @@ static void set_transformation_matrix(int tmat[3][3], const int axes[3]) {
 
 // @brief Return 1 if axis_vec == rot_axes[axis_index],
 //        -1 if axis_vec == -rot_axes[axis_index], otherwise return 0.
-static int is_exist_axis(const int axis_vec[3], const int axis_index) {
+static int is_exist_axis(int const axis_vec[3], int const axis_index) {
     if ((axis_vec[0] == rot_axes[axis_index][0]) &&
         (axis_vec[1] == rot_axes[axis_index][1]) &&
         (axis_vec[2] == rot_axes[axis_index][2])) {
@@ -1091,7 +1058,7 @@ static void sort_axes(int axes[3]) {
 
 // Sort two-fold axes for Laue class mmm for layer group.
 // Non-periodic axis is maintained to be c-axis.
-static void layer_check_and_sort_axes(int axes[3], const int aperiodic_axis) {
+static void layer_check_and_sort_axes(int axes[3], int const aperiodic_axis) {
     int i, lattice_rank, arank, axis, axis_i;
     int t_mat[3][3];
 
@@ -1121,8 +1088,7 @@ static void layer_check_and_sort_axes(int axes[3], const int aperiodic_axis) {
     } else {
         // Warning when rot_axes[axes[i]][aperiodic_axis] == -2, -3, 2, 3
         // I am not sure if this would ever happen.
-        warning_print("spglib: Invalid axes were found ");
-        warning_print("(line %d, %s).\n", __LINE__, __FILE__);
+        warning_print("spglib: Invalid axes were found\n");
         for (i = 0; i < 3; i++) {
             axes[i] = 0;
         }
diff --git a/src/pointgroup.h b/src/pointgroup.h
index 6fae393a8..cd6c85942 100644
--- a/src/pointgroup.h
+++ b/src/pointgroup.h
@@ -1,36 +1,6 @@
-/* Copyright (C) 2008 Atsushi Togo */
-/* All rights reserved. */
-
-/* This file is part of spglib. */
-
-/* Redistribution and use in source and binary forms, with or without */
-/* modification, are permitted provided that the following conditions */
-/* are met: */
-
-/* * Redistributions of source code must retain the above copyright */
-/*   notice, this list of conditions and the following disclaimer. */
-
-/* * Redistributions in binary form must reproduce the above copyright */
-/*   notice, this list of conditions and the following disclaimer in */
-/*   the documentation and/or other materials provided with the */
-/*   distribution. */
-
-/* * Neither the name of the spglib project nor the names of its */
-/*   contributors may be used to endorse or promote products derived */
-/*   from this software without specific prior written permission. */
-
-/* THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS */
-/* "AS IS" AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT */
-/* LIMITED TO, THE IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS */
-/* FOR A PARTICULAR PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL THE */
-/* COPYRIGHT HOLDER OR CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, */
-/* INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, */
-/* BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; */
-/* LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER */
-/* CAUSED AND ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT */
-/* LIABILITY, OR TORT (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN */
-/* ANY WAY OUT OF THE USE OF THIS SOFTWARE, EVEN IF ADVISED OF THE */
-/* POSSIBILITY OF SUCH DAMAGE. */
+// Copyright (C) 2008 Atsushi Togo
+// This file is part of spglib.
+// SPDX-License-Identifier: BSD-3-Clause
 
 #ifndef __pointgroup_H__
 #define __pointgroup_H__
@@ -78,10 +48,10 @@ typedef struct {
 // @param[in] num_rotations
 // @param[in] aperiodic_axis Use `aperiodic_axis=-1` for space group.
 Pointgroup ptg_get_transformation_matrix(int transform_mat[3][3],
-                                         const int rotations[][3][3],
-                                         const int num_rotations,
-                                         const int aperiodic_axis);
-Pointgroup ptg_get_pointgroup(const int pointgroup_number);
-PointSymmetry ptg_get_pointsymmetry(const int rotations[][3][3],
-                                    const int num_rotations);
+                                         int const rotations[][3][3],
+                                         int const num_rotations,
+                                         int const aperiodic_axis);
+Pointgroup ptg_get_pointgroup(int const pointgroup_number);
+PointSymmetry ptg_get_pointsymmetry(int const rotations[][3][3],
+                                    int const num_rotations);
 #endif
diff --git a/src/primitive.c b/src/primitive.c
index 28e18a7ef..36394b0a7 100644
--- a/src/primitive.c
+++ b/src/primitive.c
@@ -1,36 +1,6 @@
-/* Copyright (C) 2008 Atsushi Togo */
-/* All rights reserved. */
-
-/* This file is part of spglib. */
-
-/* Redistribution and use in source and binary forms, with or without */
-/* modification, are permitted provided that the following conditions */
-/* are met: */
-
-/* * Redistributions of source code must retain the above copyright */
-/*   notice, this list of conditions and the following disclaimer. */
-
-/* * Redistributions in binary form must reproduce the above copyright */
-/*   notice, this list of conditions and the following disclaimer in */
-/*   the documentation and/or other materials provided with the */
-/*   distribution. */
-
-/* * Neither the name of the spglib project nor the names of its */
-/*   contributors may be used to endorse or promote products derived */
-/*   from this software without specific prior written permission. */
-
-/* THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS */
-/* "AS IS" AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT */
-/* LIMITED TO, THE IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS */
-/* FOR A PARTICULAR PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL THE */
-/* COPYRIGHT HOLDER OR CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, */
-/* INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, */
-/* BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; */
-/* LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER */
-/* CAUSED AND ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT */
-/* LIABILITY, OR TORT (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN */
-/* ANY WAY OUT OF THE USE OF THIS SOFTWARE, EVEN IF ADVISED OF THE */
-/* POSSIBILITY OF SUCH DAMAGE. */
+// Copyright (C) 2008 Atsushi Togo
+// This file is part of spglib.
+// SPDX-License-Identifier: BSD-3-Clause
 
 #include "primitive.h"
 
@@ -46,40 +16,40 @@
 #define REDUCE_RATE 0.95
 #define NUM_ATTEMPT 20
 
-static Primitive *get_primitive(const Cell *cell, const double symprec,
-                                const double angle_tolerance);
-static Cell *get_cell_with_smallest_lattice(const Cell *cell,
-                                            const double symprec);
-static Cell *get_primitive_cell(int *mapping_table, const Cell *cell,
-                                const VecDBL *pure_trans, const double symprec,
-                                const double angle_tolerance);
+static Primitive *get_primitive(Cell const *cell, double const symprec,
+                                double const angle_tolerance);
+static Cell *get_cell_with_smallest_lattice(Cell const *cell,
+                                            double const symprec);
+static Cell *get_primitive_cell(int *mapping_table, Cell const *cell,
+                                VecDBL const *pure_trans, double const symprec,
+                                double const angle_tolerance);
 static int get_primitive_lattice_vectors(double prim_lattice[3][3],
-                                         const Cell *cell,
-                                         const VecDBL *pure_trans,
-                                         const double symprec,
-                                         const double angle_tolerance);
+                                         Cell const *cell,
+                                         VecDBL const *pure_trans,
+                                         double const symprec,
+                                         double const angle_tolerance);
 static int find_primitive_lattice_vectors(double prim_lattice[3][3],
-                                          const VecDBL *vectors,
-                                          const Cell *cell,
-                                          const double symprec);
-static VecDBL *get_translation_candidates(const VecDBL *pure_trans);
-static VecDBL *collect_pure_translations(const Symmetry *symmetry);
+                                          VecDBL const *vectors,
+                                          Cell const *cell,
+                                          double const symprec);
+static VecDBL *get_translation_candidates(VecDBL const *pure_trans);
+static VecDBL *collect_pure_translations(Symmetry const *symmetry);
 static int get_primitive_in_translation_space(double t_mat[3][3],
-                                              const VecDBL *pure_trans,
-                                              const int symmetry_size,
-                                              const double symprec);
-static Symmetry *collect_primitive_symmetry(const Symmetry *symmetry,
-                                            const int primsym_size);
+                                              VecDBL const *pure_trans,
+                                              int const symmetry_size,
+                                              double const symprec);
+static Symmetry *collect_primitive_symmetry(Symmetry const *symmetry,
+                                            int const primsym_size);
 
 /* return NULL if failed */
-Primitive *prm_alloc_primitive(const int size) {
+Primitive *prm_alloc_primitive(int const size) {
     Primitive *primitive;
     int i;
 
     primitive = NULL;
 
     if ((primitive = (Primitive *)malloc(sizeof(Primitive))) == NULL) {
-        warning_print("spglib: Memory could not be allocated ");
+        warning_memory("primitive");
         return NULL;
     }
 
@@ -93,8 +63,7 @@ Primitive *prm_alloc_primitive(const int size) {
     if (size > 0) {
         if ((primitive->mapping_table = (int *)malloc(sizeof(int) * size)) ==
             NULL) {
-            warning_print("spglib: Memory could not be allocated ");
-            warning_print("(Primitive, line %d, %s).\n", __LINE__, __FILE__);
+            warning_memory("primitive->mapping_table");
             free(primitive);
             primitive = NULL;
             return NULL;
@@ -130,17 +99,17 @@ void prm_free_primitive(Primitive *primitive) {
 }
 
 /* Return NULL if failed */
-Primitive *prm_get_primitive(const Cell *cell, const double symprec,
-                             const double angle_tolerance) {
+Primitive *prm_get_primitive(Cell const *cell, double const symprec,
+                             double const angle_tolerance) {
     return get_primitive(cell, symprec, angle_tolerance);
 }
 
 /* Return primitive cell from given pure translations. */
 /* If failed, return 0. */
-int prm_get_primitive_with_pure_trans(Primitive *primitive, const Cell *cell,
-                                      const VecDBL *pure_trans,
-                                      const double symprec,
-                                      const double angle_tolerance) {
+int prm_get_primitive_with_pure_trans(Primitive *primitive, Cell const *cell,
+                                      VecDBL const *pure_trans,
+                                      double const symprec,
+                                      double const angle_tolerance) {
     int i;
 
     if (pure_trans->size == 1) {
@@ -162,8 +131,8 @@ int prm_get_primitive_with_pure_trans(Primitive *primitive, const Cell *cell,
     primitive->tolerance = symprec;
     primitive->angle_tolerance = angle_tolerance;
     if ((primitive->orig_lattice =
-             (double(*)[3])malloc(sizeof(double[3]) * 3)) == NULL) {
-        warning_print("spglib: Memory could not be allocated.");
+             (double (*)[3])malloc(sizeof(double[3]) * 3)) == NULL) {
+        warning_memory("primitive->orig_lattice");
         return 0;
     }
     mat_copy_matrix_d3(primitive->orig_lattice, cell->lattice);
@@ -171,11 +140,12 @@ int prm_get_primitive_with_pure_trans(Primitive *primitive, const Cell *cell,
     return 1;
 }
 
-/* t_mat transforms primitive cell to conventional: */
-/* (a_p, b_p, c_p) t_mat = (a_c, b_c, c_c) */
+// t_mat transforms primitive cell to conventional:
+// (a_p, b_p, c_p) t_mat = (a_c, b_c, c_c)
+// If failed, return NULL
 Symmetry *prm_get_primitive_symmetry(double t_mat[3][3],
-                                     const Symmetry *symmetry,
-                                     const double symprec) {
+                                     Symmetry const *symmetry,
+                                     double const symprec) {
     int i, primsym_size;
     VecDBL *pure_trans;
     Symmetry *prim_symmetry;
@@ -234,10 +204,10 @@ Symmetry *prm_get_primitive_symmetry(double t_mat[3][3],
 }
 
 int prm_get_primitive_lattice_vectors(double prim_lattice[3][3],
-                                      const Cell *cell,
-                                      const VecDBL *pure_trans,
-                                      const double symprec,
-                                      const double angle_tolerance) {
+                                      Cell const *cell,
+                                      VecDBL const *pure_trans,
+                                      double const symprec,
+                                      double const angle_tolerance) {
     return get_primitive_lattice_vectors(prim_lattice, cell, pure_trans,
                                          symprec, angle_tolerance);
 }
@@ -247,8 +217,8 @@ int prm_get_primitive_lattice_vectors(double prim_lattice[3][3],
 /*=======*/
 
 /* Return NULL if failed */
-static Primitive *get_primitive(const Cell *cell, const double symprec,
-                                const double angle_tolerance) {
+static Primitive *get_primitive(Cell const *cell, double const symprec,
+                                double const angle_tolerance) {
     int attempt;
     double tolerance;
     Primitive *primitive;
@@ -277,8 +247,7 @@ static Primitive *get_primitive(const Cell *cell, const double symprec,
         pure_trans = NULL;
 
         tolerance *= REDUCE_RATE;
-        warning_print("spglib: Reduce tolerance to %f ", tolerance);
-        warning_print("(line %d, %s).\n", __LINE__, __FILE__);
+        debug_print("spglib: Reduce tolerance to %f ", tolerance);
     }
 
     prm_free_primitive(primitive);
@@ -294,8 +263,8 @@ static Primitive *get_primitive(const Cell *cell, const double symprec,
 }
 
 /* Return NULL if failed */
-static Cell *get_cell_with_smallest_lattice(const Cell *cell,
-                                            const double symprec) {
+static Cell *get_cell_with_smallest_lattice(Cell const *cell,
+                                            double const symprec) {
     int i, j, aperiodic_axis;
     double min_lat[3][3], trans_mat[3][3], inv_lat[3][3];
     Cell *smallest_cell;
@@ -340,9 +309,9 @@ static Cell *get_cell_with_smallest_lattice(const Cell *cell,
 }
 
 /* Return NULL if failed */
-static Cell *get_primitive_cell(int *mapping_table, const Cell *cell,
-                                const VecDBL *pure_trans, const double symprec,
-                                const double angle_tolerance) {
+static Cell *get_primitive_cell(int *mapping_table, Cell const *cell,
+                                VecDBL const *pure_trans, double const symprec,
+                                double const angle_tolerance) {
     int multi;
     double prim_lattice[3][3];
     Cell *primitive_cell;
@@ -370,17 +339,16 @@ static Cell *get_primitive_cell(int *mapping_table, const Cell *cell,
     return primitive_cell;
 
 not_found:
-    warning_print("spglib: Primitive cell could not be found ");
-    warning_print("(line %d, %s).\n", __LINE__, __FILE__);
+    debug_print("spglib: Primitive cell could not be found\n");
     return NULL;
 }
 
 /* Return 0 if failed */
 static int get_primitive_lattice_vectors(double prim_lattice[3][3],
-                                         const Cell *cell,
-                                         const VecDBL *pure_trans,
-                                         const double symprec,
-                                         const double angle_tolerance) {
+                                         Cell const *cell,
+                                         VecDBL const *pure_trans,
+                                         double const symprec,
+                                         double const angle_tolerance) {
     int i, multi, attempt;
     double tolerance;
     VecDBL *vectors, *pure_trans_reduced, *tmp_vec;
@@ -454,9 +422,9 @@ static int get_primitive_lattice_vectors(double prim_lattice[3][3],
                 goto fail;
             }
 
-            warning_print("spglib: Tolerance is reduced to %f (%d), ",
-                          tolerance, attempt);
-            warning_print("num_pure_trans = %d\n", pure_trans_reduced->size);
+            debug_print("spglib: Tolerance is reduced to %f (%d), ", tolerance,
+                        attempt);
+            debug_print("num_pure_trans = %d\n", pure_trans_reduced->size);
 
             tolerance *= REDUCE_RATE;
         }
@@ -474,9 +442,9 @@ static int get_primitive_lattice_vectors(double prim_lattice[3][3],
 
 /* Return 0 if failed */
 static int find_primitive_lattice_vectors(double prim_lattice[3][3],
-                                          const VecDBL *vectors,
-                                          const Cell *cell,
-                                          const double symprec) {
+                                          VecDBL const *vectors,
+                                          Cell const *cell,
+                                          double const symprec) {
     int i, j, k, size, aperiodic_axis;
     double initial_volume, volume;
     double relative_lattice[3][3], min_vectors[3][3], tmp_lattice[3][3];
@@ -549,8 +517,7 @@ static int find_primitive_lattice_vectors(double prim_lattice[3][3],
     }
 
     /* Not found */
-    warning_print("spglib: Primitive lattice vectors could not be found ");
-    warning_print("(line %d, %s).\n", __LINE__, __FILE__);
+    debug_print("spglib: Primitive lattice vectors could not be found\n");
     return 0;
 
     /* Found */
@@ -567,15 +534,14 @@ static int find_primitive_lattice_vectors(double prim_lattice[3][3],
         mat_cast_matrix_3i_to_3d(inv_mat_dbl, inv_mat_int);
         mat_inverse_matrix_d3(relative_lattice, inv_mat_dbl, 0);
     } else {
-        warning_print("spglib: Primitive lattice cleaning is incomplete ");
-        warning_print("(line %d, %s).\n", __LINE__, __FILE__);
+        warning_print("spglib: Primitive lattice cleaning is incomplete\n");
     }
     mat_multiply_matrix_d3(prim_lattice, cell->lattice, relative_lattice);
 
     return 1;
 }
 
-static VecDBL *get_translation_candidates(const VecDBL *pure_trans) {
+static VecDBL *get_translation_candidates(VecDBL const *pure_trans) {
     int i, j, multi;
     VecDBL *vectors;
 
@@ -607,7 +573,7 @@ static VecDBL *get_translation_candidates(const VecDBL *pure_trans) {
     return vectors;
 }
 
-static VecDBL *collect_pure_translations(const Symmetry *symmetry) {
+static VecDBL *collect_pure_translations(Symmetry const *symmetry) {
     int i, num_pure_trans;
     VecDBL *pure_trans;
     VecDBL *ret_pure_trans;
@@ -645,9 +611,9 @@ static VecDBL *collect_pure_translations(const Symmetry *symmetry) {
 }
 
 static int get_primitive_in_translation_space(double t_mat_inv[3][3],
-                                              const VecDBL *pure_trans,
-                                              const int symmetry_size,
-                                              const double symprec) {
+                                              VecDBL const *pure_trans,
+                                              int const symmetry_size,
+                                              double const symprec) {
     int i, j, primsym_size;
     Primitive *primitive;
     Cell *cell;
@@ -687,6 +653,10 @@ static int get_primitive_in_translation_space(double t_mat_inv[3][3],
     cel_free_cell(cell);
     cell = NULL;
 
+    if (primitive == NULL) {
+        return 0;
+    }
+
     if (primitive->cell->size != 1) {
         prm_free_primitive(primitive);
         primitive = NULL;
@@ -700,8 +670,8 @@ static int get_primitive_in_translation_space(double t_mat_inv[3][3],
     return 1;
 }
 
-static Symmetry *collect_primitive_symmetry(const Symmetry *symmetry,
-                                            const int primsym_size) {
+static Symmetry *collect_primitive_symmetry(Symmetry const *symmetry,
+                                            int const primsym_size) {
     int i, j, num_psym, is_found;
     Symmetry *prim_symmetry;
 
diff --git a/src/primitive.h b/src/primitive.h
index 1408bd1a6..4db7b415e 100644
--- a/src/primitive.h
+++ b/src/primitive.h
@@ -1,36 +1,6 @@
-/* Copyright (C) 2008 Atsushi Togo */
-/* All rights reserved. */
-
-/* This file is part of spglib. */
-
-/* Redistribution and use in source and binary forms, with or without */
-/* modification, are permitted provided that the following conditions */
-/* are met: */
-
-/* * Redistributions of source code must retain the above copyright */
-/*   notice, this list of conditions and the following disclaimer. */
-
-/* * Redistributions in binary form must reproduce the above copyright */
-/*   notice, this list of conditions and the following disclaimer in */
-/*   the documentation and/or other materials provided with the */
-/*   distribution. */
-
-/* * Neither the name of the spglib project nor the names of its */
-/*   contributors may be used to endorse or promote products derived */
-/*   from this software without specific prior written permission. */
-
-/* THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS */
-/* "AS IS" AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT */
-/* LIMITED TO, THE IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS */
-/* FOR A PARTICULAR PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL THE */
-/* COPYRIGHT HOLDER OR CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, */
-/* INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, */
-/* BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; */
-/* LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER */
-/* CAUSED AND ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT */
-/* LIABILITY, OR TORT (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN */
-/* ANY WAY OUT OF THE USE OF THIS SOFTWARE, EVEN IF ADVISED OF THE */
-/* POSSIBILITY OF SUCH DAMAGE. */
+// Copyright (C) 2008 Atsushi Togo
+// This file is part of spglib.
+// SPDX-License-Identifier: BSD-3-Clause
 
 #ifndef __primitive_H__
 #define __primitive_H__
@@ -48,21 +18,21 @@ typedef struct {
     double (*orig_lattice)[3]; /* 3x3 matrix */
 } Primitive;
 
-Primitive *prm_alloc_primitive(const int size);
+Primitive *prm_alloc_primitive(int const size);
 void prm_free_primitive(Primitive *primitive);
-Primitive *prm_get_primitive(const Cell *cell, const double symprec,
-                             const double angle_tolerance);
-int prm_get_primitive_with_pure_trans(Primitive *primitive, const Cell *cell,
-                                      const VecDBL *pure_trans,
-                                      const double symprec,
-                                      const double angle_tolerance);
+Primitive *prm_get_primitive(Cell const *cell, double const symprec,
+                             double const angle_tolerance);
+int prm_get_primitive_with_pure_trans(Primitive *primitive, Cell const *cell,
+                                      VecDBL const *pure_trans,
+                                      double const symprec,
+                                      double const angle_tolerance);
 Symmetry *prm_get_primitive_symmetry(double t_mat[3][3],
-                                     const Symmetry *symmetry,
-                                     const double symprec);
+                                     Symmetry const *symmetry,
+                                     double const symprec);
 int prm_get_primitive_lattice_vectors(double prim_lattice[3][3],
-                                      const Cell *cell,
-                                      const VecDBL *pure_trans,
-                                      const double symprec,
-                                      const double angle_tolerance);
+                                      Cell const *cell,
+                                      VecDBL const *pure_trans,
+                                      double const symprec,
+                                      double const angle_tolerance);
 
 #endif
diff --git a/src/refinement.c b/src/refinement.c
index f63190713..b0dc3b69e 100644
--- a/src/refinement.c
+++ b/src/refinement.c
@@ -1,38 +1,6 @@
-/* Copyright (C) 2011 Atsushi Togo */
-/* All rights reserved. */
-
-/* This file is part of spglib. */
-
-/* Redistribution and use in source and binary forms, with or without */
-/* modification, are permitted provided that the following conditions */
-/* are met: */
-
-/* * Redistributions of source code must retain the above copyright */
-/*   notice, this list of conditions and the following disclaimer. */
-
-/* * Redistributions in binary form must reproduce the above copyright */
-/*   notice, this list of conditions and the following disclaimer in */
-/*   the documentation and/or other materials provided with the */
-/*   distribution. */
-
-/* * Neither the name of the spglib project nor the names of its */
-/*   contributors may be used to endorse or promote products derived */
-/*   from this software without specific prior written permission. */
-
-/* THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS */
-/* "AS IS" AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT */
-/* LIMITED TO, THE IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS */
-/* FOR A PARTICULAR PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL THE */
-/* COPYRIGHT HOLDER OR CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, */
-/* INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, */
-/* BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; */
-/* LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER */
-/* CAUSED AND ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT */
-/* LIABILITY, OR TORT (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN */
-/* ANY WAY OUT OF THE USE OF THIS SOFTWARE, EVEN IF ADVISED OF THE */
-/* POSSIBILITY OF SUCH DAMAGE. */
-/* refinement.c */
-/* Copyright (C) 2011 Atsushi Togo */
+// Copyright (C) 2011 Atsushi Togo
+// This file is part of spglib.
+// SPDX-License-Identifier: BSD-3-Clause
 
 #include "refinement.h"
 
@@ -53,77 +21,80 @@
 static Cell *get_Wyckoff_positions(
     int *wyckoffs, char (*site_symmetry_symbols)[7], int *equiv_atoms,
     int *crystallographic_orbits, int *std_mapping_to_primitive,
-    const Cell *primitive, const Cell *cell, const Spacegroup *spacegroup,
-    const Symmetry *symmetry, const int *mapping_table, const double symprec);
+    Cell const *primitive, Cell const *cell, Spacegroup const *spacegroup,
+    Symmetry const *symmetry, int const *mapping_table, double const symprec);
 static Cell *get_bravais_exact_positions_and_lattice(
     int *wyckoffs, char (*site_symmetry_symbols)[7], int *equiv_atoms,
-    int *std_mapping_to_primitive, const Spacegroup *spacegroup,
-    const Cell *primitive, const double symprec);
+    int *std_mapping_to_primitive, Spacegroup const *spacegroup,
+    Cell const *primitive, double const symprec);
 static Cell *expand_positions_in_bravais(
     int *wyckoffs, char (*site_symmetry_symbols)[7], int *equiv_atoms,
-    int *std_mapping_to_primitive, const Cell *conv_prim,
-    const Symmetry *conv_sym, const int num_pure_trans,
-    const int *wyckoffs_prim, const char (*site_symmetry_symbols_prim)[7],
-    const int *equiv_atoms_prim);
-static Cell *get_conventional_primitive(const Spacegroup *spacegroup,
-                                        const Cell *primitive);
-static int get_number_of_pure_translation(const Symmetry *conv_sym);
-static void set_tricli(double lattice[3][3], const double metric[3][3]);
-static void set_monocli(double lattice[3][3], const double metric[3][3],
-                        const char choice[6]);
-static void set_layer_monocli(double lattice[3][3], const double metric[3][3],
-                              const char choice[6]);
-static void set_ortho(double lattice[3][3], const double metric[3][3]);
-static void set_tetra(double lattice[3][3], const double metric[3][3]);
-static void set_trigo(double lattice[3][3], const double metric[3][3]);
-static void set_rhomb(double lattice[3][3], const double metric[3][3]);
-static void set_cubic(double lattice[3][3], const double metric[3][3]);
-
-static Symmetry *get_refined_symmetry_operations(const Cell *cell,
-                                                 const Cell *primitive,
-                                                 const Spacegroup *spacegroup,
-                                                 const double symprec);
+    int *std_mapping_to_primitive, Cell const *conv_prim,
+    Symmetry const *conv_sym, int const num_pure_trans,
+    int const *wyckoffs_prim, char const (*site_symmetry_symbols_prim)[7],
+    int const *equiv_atoms_prim);
+static Cell *get_conventional_primitive(Spacegroup const *spacegroup,
+                                        Cell const *primitive);
+static int get_number_of_pure_translation(Symmetry const *conv_sym);
+static void set_tricli(double lattice[3][3], double const metric[3][3]);
+static void set_monocli(double lattice[3][3], double const metric[3][3],
+                        char const choice[6]);
+static void set_layer_monocli(double lattice[3][3], double const metric[3][3],
+                              char const choice[6]);
+static void set_ortho(double lattice[3][3], double const metric[3][3]);
+static void set_tetra(double lattice[3][3], double const metric[3][3]);
+static void set_trigo(double lattice[3][3], double const metric[3][3]);
+static void set_rhomb(double lattice[3][3], double const metric[3][3]);
+static void set_cubic(double lattice[3][3], double const metric[3][3]);
+
+static Symmetry *get_refined_symmetry_operations(Cell const *cell,
+                                                 Cell const *primitive,
+                                                 Spacegroup const *spacegroup,
+                                                 double const symprec);
 static void set_translation_with_origin_shift(Symmetry *conv_sym,
-                                              const double origin_shift[3]);
-static Symmetry *get_primitive_db_symmetry(const double t_mat[3][3],
-                                           const Symmetry *conv_sym);
-static void get_corners(int corners[3][8], const int t_mat[3][3]);
-static void get_surrounding_frame(int frame[3], const int t_mat[3][3]);
+                                              double const origin_shift[3]);
+static Symmetry *get_primitive_db_symmetry(double const t_mat[3][3],
+                                           Symmetry const *conv_sym);
+static void get_corners(int corners[3][8], int const t_mat[3][3]);
+static void get_surrounding_frame(int frame[3], int const t_mat[3][3]);
 static int set_crystallographic_orbits(int *equiv_atoms_cell,
-                                       const Cell *primitive, const Cell *cell,
-                                       const int *equiv_atoms_prim,
-                                       const int *mapping_table);
+                                       Cell const *primitive, Cell const *cell,
+                                       int const *equiv_atoms_prim,
+                                       int const *mapping_table);
 static void set_equivalent_atoms_broken_symmetry(int *equiv_atoms_cell,
-                                                 const Cell *cell,
-                                                 const Symmetry *symmetry,
-                                                 const int *mapping_table,
-                                                 const double symprec);
-static int search_equivalent_atom(const int atom_index, const Cell *cell,
-                                  const Symmetry *symmetry,
-                                  const double symprec);
-static int search_layer_equivalent_atom(const int atom_index, const Cell *cell,
-                                        const Symmetry *symmetry,
-                                        const int periodic_axes[2],
-                                        const double symprec);
+                                                 Cell const *cell,
+                                                 Symmetry const *symmetry,
+                                                 int const *mapping_table,
+                                                 double const symprec);
+static int search_equivalent_atom(int const atom_index, Cell const *cell,
+                                  Symmetry const *symmetry,
+                                  double const symprec);
+static int search_layer_equivalent_atom(int const atom_index, Cell const *cell,
+                                        Symmetry const *symmetry,
+                                        int const periodic_axes[2],
+                                        double const symprec);
 static Symmetry *recover_symmetry_in_original_cell(
-    const Symmetry *prim_sym, const int t_mat[3][3], const double lattice[3][3],
-    const int multiplicity, const int aperiodic_axis, const double symprec);
-static VecDBL *get_lattice_translations(const int frame[3],
-                                        const double inv_tmat[3][3]);
-static VecDBL *remove_overlapping_lattice_points(const double lattice[3][3],
-                                                 const VecDBL *lattice_trans,
-                                                 const double symprec);
-static Symmetry *get_symmetry_in_original_cell(const int t_mat[3][3],
-                                               const double inv_tmat[3][3],
-                                               const double lattice[3][3],
-                                               const Symmetry *prim_sym,
-                                               const double symprec);
-static Symmetry *copy_symmetry_upon_lattice_points(const VecDBL *pure_trans,
-                                                   const Symmetry *t_sym,
-                                                   const int aperiodic_axis);
+    Symmetry const *prim_sym, int const t_mat[3][3], double const lattice[3][3],
+    int const multiplicity, int const aperiodic_axis, double const symprec);
+static VecDBL *get_lattice_translations(int const frame[3],
+                                        double const inv_tmat[3][3]);
+static VecDBL *remove_overlapping_lattice_points(double const lattice[3][3],
+                                                 VecDBL const *lattice_trans,
+                                                 double const symprec);
+static Symmetry *get_symmetry_in_original_cell(int const t_mat[3][3],
+                                               double const inv_tmat[3][3],
+                                               double const lattice[3][3],
+                                               Symmetry const *prim_sym,
+                                               double const symprec);
+static Symmetry *copy_symmetry_upon_lattice_points(VecDBL const *pure_trans,
+                                                   Symmetry const *t_sym,
+                                                   int const aperiodic_axis);
+static void measure_rigid_rotation(double rotation[3][3],
+                                   double const bravais_lattice[3][3],
+                                   double const std_lattice[3][3]);
 static void get_orthonormal_basis(double basis[3][3],
-                                  const double lattice[3][3]);
-static const int identity[3][3] = {
+                                  double const lattice[3][3]);
+static int const identity[3][3] = {
     {1, 0, 0},
     {0, 1, 0},
     {0, 0, 1},
@@ -133,17 +104,17 @@ static const int identity[3][3] = {
 /* spacegroup->bravais_lattice and spacegroup->origin_shift are overwritten */
 /* by refined ones. */
 ExactStructure *ref_get_exact_structure_and_symmetry(Spacegroup *spacegroup,
-                                                     const Cell *primitive,
-                                                     const Cell *cell,
-                                                     const int *mapping_table,
-                                                     const double symprec) {
+                                                     Cell const *primitive,
+                                                     Cell const *cell,
+                                                     int const *mapping_table,
+                                                     double const symprec) {
     int *std_mapping_to_primitive, *wyckoffs, *equivalent_atoms;
     int *crystallographic_orbits;
     double rotation[3][3];
     Cell *bravais;
     Symmetry *symmetry;
     ExactStructure *exact_structure;
-    char(*site_symmetry_symbols)[7];
+    char (*site_symmetry_symbols)[7];
 
     std_mapping_to_primitive = NULL;
     wyckoffs = NULL;
@@ -164,30 +135,30 @@ ExactStructure *ref_get_exact_structure_and_symmetry(Spacegroup *spacegroup,
     }
 
     if ((wyckoffs = (int *)malloc(sizeof(int) * cell->size)) == NULL) {
-        warning_print("spglib: Memory could not be allocated.");
+        warning_memory("wyckoffs");
         goto err;
     }
 
     if ((site_symmetry_symbols =
-             (char(*)[7])malloc(sizeof(char[7]) * cell->size)) == NULL) {
-        warning_print("spglib: Memory could not be allocated.");
+             (char (*)[7])malloc(sizeof(char[7]) * cell->size)) == NULL) {
+        warning_memory("site_symmetry_symbols");
         goto err;
     }
 
     if ((equivalent_atoms = (int *)malloc(sizeof(int) * cell->size)) == NULL) {
-        warning_print("spglib: Memory could not be allocated.");
+        warning_memory("equivalent_atoms");
         goto err;
     }
 
     if ((crystallographic_orbits = (int *)malloc(sizeof(int) * cell->size)) ==
         NULL) {
-        warning_print("spglib: Memory could not be allocated.");
+        warning_memory("crystallographic_orbits");
         goto err;
     }
 
     if ((std_mapping_to_primitive =
              (int *)malloc(sizeof(int) * primitive->size * 4)) == NULL) {
-        warning_print("spglib: Memory could not be allocated.");
+        warning_memory("std_mapping_to_primitive");
         goto err;
     }
 
@@ -202,7 +173,7 @@ ExactStructure *ref_get_exact_structure_and_symmetry(Spacegroup *spacegroup,
 
     if ((exact_structure = (ExactStructure *)malloc(sizeof(ExactStructure))) ==
         NULL) {
-        warning_print("spglib: Memory could not be allocated.");
+        warning_memory("exact_structure");
         sym_free_symmetry(symmetry);
         symmetry = NULL;
         cel_free_cell(bravais);
@@ -210,8 +181,8 @@ ExactStructure *ref_get_exact_structure_and_symmetry(Spacegroup *spacegroup,
         goto err;
     }
 
-    ref_measure_rigid_rotation(rotation, spacegroup->bravais_lattice,
-                               bravais->lattice);
+    measure_rigid_rotation(rotation, spacegroup->bravais_lattice,
+                           bravais->lattice);
 
     exact_structure->bravais = bravais;
     exact_structure->symmetry = symmetry;
@@ -284,17 +255,22 @@ void ref_free_exact_structure(ExactStructure *exstr) {
     }
 }
 
+Symmetry *ref_get_primitive_symmetry(double const t_mat[3][3],
+                                     Symmetry const *sym) {
+    return get_primitive_db_symmetry(t_mat, sym);
+}
+
 /* Return NULL if failed */
 static Cell *get_Wyckoff_positions(
     int *wyckoffs, char (*site_symmetry_symbols)[7], int *equiv_atoms,
     int *crystallographic_orbits, int *std_mapping_to_primitive,
-    const Cell *primitive, const Cell *cell, const Spacegroup *spacegroup,
-    const Symmetry *symmetry, const int *mapping_table, const double symprec) {
+    Cell const *primitive, Cell const *cell, Spacegroup const *spacegroup,
+    Symmetry const *symmetry, int const *mapping_table, double const symprec) {
     Cell *bravais;
     int i, j, num_prim_sym;
     int *wyckoffs_bravais, *equiv_atoms_bravais;
     int operation_index[2];
-    char(*site_symmetry_symbols_bravais)[7];
+    char (*site_symmetry_symbols_bravais)[7];
 
     debug_print("get_Wyckoff_positions\n");
 
@@ -305,13 +281,13 @@ static Cell *get_Wyckoff_positions(
 
     if ((wyckoffs_bravais = (int *)malloc(sizeof(int) * primitive->size * 4)) ==
         NULL) {
-        warning_print("spglib: Memory could not be allocated ");
+        warning_memory("wyckoffs_bravais");
         return NULL;
     }
 
-    if ((site_symmetry_symbols_bravais = (char(*)[7])malloc(
+    if ((site_symmetry_symbols_bravais = (char (*)[7])malloc(
              sizeof(char[7]) * primitive->size * 4)) == NULL) {
-        warning_print("spglib: Memory could not be allocated.");
+        warning_memory("site_symmetry_symbols_bravais");
         free(wyckoffs_bravais);
         wyckoffs_bravais = NULL;
         return NULL;
@@ -319,7 +295,7 @@ static Cell *get_Wyckoff_positions(
 
     if ((equiv_atoms_bravais =
              (int *)malloc(sizeof(int) * primitive->size * 4)) == NULL) {
-        warning_print("spglib: Memory could not be allocated ");
+        warning_memory("equiv_atoms_bravais");
         free(wyckoffs_bravais);
         wyckoffs_bravais = NULL;
         free(site_symmetry_symbols_bravais);
@@ -332,8 +308,7 @@ static Cell *get_Wyckoff_positions(
              equiv_atoms_bravais, std_mapping_to_primitive, spacegroup,
              primitive, symprec)) == NULL) {
         warning_print(
-            "spglib: get_bravais_exact_positions_and_lattice failed.");
-        warning_print(" (line %d, %s).\n", __LINE__, __FILE__);
+            "spglib: get_bravais_exact_positions_and_lattice failed.\n");
 
         goto ret;
     }
@@ -359,8 +334,7 @@ static Cell *get_Wyckoff_positions(
         cel_free_cell(bravais);
         bravais = NULL;
 
-        warning_print("spglib: set_crystallographic_orbits failed.");
-        warning_print(" (line %d, %s).\n", __LINE__, __FILE__);
+        warning_print("spglib: set_crystallographic_orbits failed.\n");
 
         goto ret;
     }
@@ -392,11 +366,11 @@ static Cell *get_Wyckoff_positions(
 /* Return NULL if failed */
 static Cell *get_bravais_exact_positions_and_lattice(
     int *wyckoffs, char (*site_symmetry_symbols)[7], int *equiv_atoms,
-    int *std_mapping_to_primitive, const Spacegroup *spacegroup,
-    const Cell *primitive, const double symprec) {
+    int *std_mapping_to_primitive, Spacegroup const *spacegroup,
+    Cell const *primitive, double const symprec) {
     int i, j, num_pure_trans;
     int *wyckoffs_prim, *equiv_atoms_prim;
-    char(*site_symmetry_symbols_prim)[7];
+    char (*site_symmetry_symbols_prim)[7];
     Symmetry *conv_sym;
     Cell *bravais, *conv_prim;
     VecDBL *exact_positions;
@@ -414,13 +388,13 @@ static Cell *get_bravais_exact_positions_and_lattice(
     /* Symmetrize atomic positions of conventional unit cell */
     if ((wyckoffs_prim = (int *)malloc(sizeof(int) * primitive->size)) ==
         NULL) {
-        warning_print("spglib: Memory could not be allocated ");
+        warning_memory("wyckoffs_prim");
         return NULL;
     }
 
     if ((site_symmetry_symbols_prim =
-             (char(*)[7])malloc(sizeof(char[7]) * primitive->size)) == NULL) {
-        warning_print("spglib: Memory could not be allocated ");
+             (char (*)[7])malloc(sizeof(char[7]) * primitive->size)) == NULL) {
+        warning_memory("site_symmetry_symbols_prim");
         free(wyckoffs_prim);
         wyckoffs_prim = NULL;
         return NULL;
@@ -428,7 +402,7 @@ static Cell *get_bravais_exact_positions_and_lattice(
 
     if ((equiv_atoms_prim = (int *)malloc(sizeof(int) * primitive->size)) ==
         NULL) {
-        warning_print("spglib: Memory could not be allocated ");
+        warning_memory("equiv_atoms_prim");
         free(site_symmetry_symbols_prim);
         site_symmetry_symbols_prim = NULL;
         free(wyckoffs_prim);
@@ -475,8 +449,7 @@ static Cell *get_bravais_exact_positions_and_lattice(
              symprec)) == NULL) {
         sym_free_symmetry(conv_sym);
         conv_sym = NULL;
-        warning_print("spglib: ssm_get_exact_positions failed.");
-        warning_print(" (line %d, %s).\n", __LINE__, __FILE__);
+        warning_print("spglib: ssm_get_exact_positions failed.\n");
         goto err;
     }
 
@@ -511,10 +484,10 @@ static Cell *get_bravais_exact_positions_and_lattice(
 /* Return NULL if failed */
 static Cell *expand_positions_in_bravais(
     int *wyckoffs, char (*site_symmetry_symbols)[7], int *equiv_atoms,
-    int *std_mapping_to_primitive, const Cell *conv_prim,
-    const Symmetry *conv_sym, const int num_pure_trans,
-    const int *wyckoffs_prim, const char (*site_symmetry_symbols_prim)[7],
-    const int *equiv_atoms_prim) {
+    int *std_mapping_to_primitive, Cell const *conv_prim,
+    Symmetry const *conv_sym, int const num_pure_trans,
+    int const *wyckoffs_prim, char const (*site_symmetry_symbols_prim)[7],
+    int const *equiv_atoms_prim) {
     int i, j, k, lattice_rank;
     int num_atom;
     Cell *bravais;
@@ -567,7 +540,7 @@ static Cell *expand_positions_in_bravais(
     return bravais;
 }
 
-static int get_number_of_pure_translation(const Symmetry *conv_sym) {
+static int get_number_of_pure_translation(Symmetry const *conv_sym) {
     int i, num_pure_trans = 0;
 
     for (i = 0; i < conv_sym->size; i++) {
@@ -579,8 +552,8 @@ static int get_number_of_pure_translation(const Symmetry *conv_sym) {
     return num_pure_trans;
 }
 
-static Cell *get_conventional_primitive(const Spacegroup *spacegroup,
-                                        const Cell *primitive) {
+static Cell *get_conventional_primitive(Spacegroup const *spacegroup,
+                                        Cell const *primitive) {
     int i, j;
     double inv_brv[3][3], trans_mat[3][3];
     Cell *conv_prim;
@@ -614,7 +587,7 @@ static Cell *get_conventional_primitive(const Spacegroup *spacegroup,
 /* Return standardized transformation matrix for given space-group type and
  * settings. */
 void ref_get_conventional_lattice(double lattice[3][3],
-                                  const Spacegroup *spacegroup) {
+                                  Spacegroup const *spacegroup) {
     int i, j;
     double metric[3][3];
     Pointgroup pointgroup;
@@ -629,7 +602,6 @@ void ref_get_conventional_lattice(double lattice[3][3],
 
     mat_get_metric(metric, spacegroup->bravais_lattice);
 
-    debug_print("[line %d, %s]\n", __LINE__, __FILE__);
     debug_print("bravais lattice\n");
     debug_print_matrix_d3(spacegroup->bravais_lattice);
     debug_print("%s\n", spacegroup->choice);
@@ -671,7 +643,7 @@ void ref_get_conventional_lattice(double lattice[3][3],
 
 /* The conversion refers the wikipedia, */
 /* http://en.wikipedia.org/wiki/Fractional_coordinates */
-static void set_tricli(double lattice[3][3], const double metric[3][3]) {
+static void set_tricli(double lattice[3][3], double const metric[3][3]) {
     double a, b, c, alpha, beta, gamma, cg, cb, ca, sg;
 
     a = sqrt(metric[0][0]);
@@ -695,8 +667,8 @@ static void set_tricli(double lattice[3][3], const double metric[3][3]) {
         c * sqrt(1 - ca * ca - cb * cb - cg * cg + 2 * ca * cb * cg) / sg;
 }
 
-static void set_monocli(double lattice[3][3], const double metric[3][3],
-                        const char choice[6]) {
+static void set_monocli(double lattice[3][3], double const metric[3][3],
+                        char const choice[6]) {
     double a, b, c, angle;
     int pos_char;
 
@@ -736,14 +708,15 @@ static void set_monocli(double lattice[3][3], const double metric[3][3],
             lattice[2][0] = a * sin(angle);
             break;
         default:
-            warning_print("spglib: Monoclinic unique axis could not be found.");
+            warning_print(
+                "spglib: Monoclinic unique axis could not be found.\n");
     }
 }
 
 /* Monoclinic/Rectangular: a-axis is the unique axis */
 /* Monoclinic/Oblique: c-axis is the unique axis */
-static void set_layer_monocli(double lattice[3][3], const double metric[3][3],
-                              const char choice[6]) {
+static void set_layer_monocli(double lattice[3][3], double const metric[3][3],
+                              char const choice[6]) {
     double a, b, c, angle;
 
     debug_print("set_layer_monocli:\n");
@@ -776,11 +749,12 @@ static void set_layer_monocli(double lattice[3][3], const double metric[3][3],
             lattice[2][2] = c;
             break;
         default:
-            warning_print("spglib: Monoclinic unique axis could not be found.");
+            warning_print(
+                "spglib: Monoclinic unique axis could not be found.\n");
     }
 }
 
-static void set_ortho(double lattice[3][3], const double metric[3][3]) {
+static void set_ortho(double lattice[3][3], double const metric[3][3]) {
     double a, b, c;
     a = sqrt(metric[0][0]);
     b = sqrt(metric[1][1]);
@@ -790,7 +764,7 @@ static void set_ortho(double lattice[3][3], const double metric[3][3]) {
     lattice[2][2] = c;
 }
 
-static void set_tetra(double lattice[3][3], const double metric[3][3]) {
+static void set_tetra(double lattice[3][3], double const metric[3][3]) {
     double a, b, c;
     a = sqrt(metric[0][0]);
     b = sqrt(metric[1][1]);
@@ -800,7 +774,7 @@ static void set_tetra(double lattice[3][3], const double metric[3][3]) {
     lattice[2][2] = c;
 }
 
-static void set_rhomb(double lattice[3][3], const double metric[3][3]) {
+static void set_rhomb(double lattice[3][3], double const metric[3][3]) {
     double a, b, c, angle, ahex, chex;
 
     a = sqrt(metric[0][0]);
@@ -840,7 +814,7 @@ static void set_rhomb(double lattice[3][3], const double metric[3][3]) {
 #endif
 }
 
-static void set_trigo(double lattice[3][3], const double metric[3][3]) {
+static void set_trigo(double lattice[3][3], double const metric[3][3]) {
     double a, b, c;
 
     a = sqrt(metric[0][0]);
@@ -852,7 +826,7 @@ static void set_trigo(double lattice[3][3], const double metric[3][3]) {
     lattice[2][2] = c;
 }
 
-static void set_cubic(double lattice[3][3], const double metric[3][3]) {
+static void set_cubic(double lattice[3][3], double const metric[3][3]) {
     double a, b, c;
 
     a = sqrt(metric[0][0]);
@@ -864,10 +838,10 @@ static void set_cubic(double lattice[3][3], const double metric[3][3]) {
 }
 
 /* Return NULL if failed */
-static Symmetry *get_refined_symmetry_operations(const Cell *cell,
-                                                 const Cell *primitive,
-                                                 const Spacegroup *spacegroup,
-                                                 const double symprec) {
+static Symmetry *get_refined_symmetry_operations(Cell const *cell,
+                                                 Cell const *primitive,
+                                                 Spacegroup const *spacegroup,
+                                                 double const symprec) {
     int t_mat_int[3][3];
     double inv_prim_lat[3][3], t_mat[3][3];
     Symmetry *conv_sym, *prim_sym, *symmetry;
@@ -911,16 +885,16 @@ static Symmetry *get_refined_symmetry_operations(const Cell *cell,
 }
 
 static int set_crystallographic_orbits(int *equiv_atoms_cell,
-                                       const Cell *primitive, const Cell *cell,
-                                       const int *equiv_atoms_prim,
-                                       const int *mapping_table) {
+                                       Cell const *primitive, Cell const *cell,
+                                       int const *equiv_atoms_prim,
+                                       int const *mapping_table) {
     int i, j;
     int *equiv_atoms;
 
     equiv_atoms = NULL;
 
     if ((equiv_atoms = (int *)malloc(sizeof(int) * primitive->size)) == NULL) {
-        warning_print("spglib: Memory could not be allocated ");
+        warning_memory("equiv_atoms");
         return 0;
     }
 
@@ -943,10 +917,10 @@ static int set_crystallographic_orbits(int *equiv_atoms_cell,
 }
 
 static void set_equivalent_atoms_broken_symmetry(int *equiv_atoms_cell,
-                                                 const Cell *cell,
-                                                 const Symmetry *symmetry,
-                                                 const int *mapping_table,
-                                                 const double symprec) {
+                                                 Cell const *cell,
+                                                 Symmetry const *symmetry,
+                                                 int const *mapping_table,
+                                                 double const symprec) {
     int i, j;
     int periodic_axes[2];
 
@@ -992,9 +966,9 @@ static void set_equivalent_atoms_broken_symmetry(int *equiv_atoms_cell,
     }
 }
 
-static int search_equivalent_atom(const int atom_index, const Cell *cell,
-                                  const Symmetry *symmetry,
-                                  const double symprec) {
+static int search_equivalent_atom(int const atom_index, Cell const *cell,
+                                  Symmetry const *symmetry,
+                                  double const symprec) {
     int i, j;
     double pos_rot[3];
 
@@ -1015,10 +989,10 @@ static int search_equivalent_atom(const int atom_index, const Cell *cell,
     return atom_index;
 }
 
-static int search_layer_equivalent_atom(const int atom_index, const Cell *cell,
-                                        const Symmetry *symmetry,
-                                        const int periodic_axes[2],
-                                        const double symprec) {
+static int search_layer_equivalent_atom(int const atom_index, Cell const *cell,
+                                        Symmetry const *symmetry,
+                                        int const periodic_axes[2],
+                                        double const symprec) {
     int i, j;
     double pos_rot[3];
 
@@ -1041,7 +1015,7 @@ static int search_layer_equivalent_atom(const int atom_index, const Cell *cell,
 }
 
 static void set_translation_with_origin_shift(Symmetry *conv_sym,
-                                              const double origin_shift[3]) {
+                                              double const origin_shift[3]) {
     int i, j;
     double tmp_vec[3];
     int tmp_mat[3][3];
@@ -1059,8 +1033,8 @@ static void set_translation_with_origin_shift(Symmetry *conv_sym,
     }
 }
 
-static Symmetry *get_primitive_db_symmetry(const double t_mat[3][3],
-                                           const Symmetry *conv_sym) {
+static Symmetry *get_primitive_db_symmetry(double const t_mat[3][3],
+                                           Symmetry const *conv_sym) {
     int i, j, num_op;
     double inv_mat[3][3], tmp_mat[3][3];
     MatINT *r_prim;
@@ -1126,7 +1100,7 @@ static Symmetry *get_primitive_db_symmetry(const double t_mat[3][3],
     return prim_sym;
 }
 
-static void get_surrounding_frame(int frame[3], const int t_mat[3][3]) {
+static void get_surrounding_frame(int frame[3], int const t_mat[3][3]) {
     int i, j, max, min;
     int corners[3][8];
 
@@ -1147,7 +1121,7 @@ static void get_surrounding_frame(int frame[3], const int t_mat[3][3]) {
     }
 }
 
-static void get_corners(int corners[3][8], const int t_mat[3][3]) {
+static void get_corners(int corners[3][8], int const t_mat[3][3]) {
     int i, j;
 
     /* O */
@@ -1176,8 +1150,8 @@ static void get_corners(int corners[3][8], const int t_mat[3][3]) {
 }
 
 static Symmetry *recover_symmetry_in_original_cell(
-    const Symmetry *prim_sym, const int t_mat[3][3], const double lattice[3][3],
-    const int multiplicity, const int aperiodic_axis, const double symprec) {
+    Symmetry const *prim_sym, int const t_mat[3][3], double const lattice[3][3],
+    int const multiplicity, int const aperiodic_axis, double const symprec) {
     Symmetry *symmetry, *t_sym;
     int frame[3];
     double inv_tmat[3][3], tmp_mat[3][3];
@@ -1228,8 +1202,8 @@ static Symmetry *recover_symmetry_in_original_cell(
 }
 
 /* Return NULL if failed */
-static VecDBL *get_lattice_translations(const int frame[3],
-                                        const double inv_tmat[3][3]) {
+static VecDBL *get_lattice_translations(int const frame[3],
+                                        double const inv_tmat[3][3]) {
     int i, j, k, l, num_trans;
     VecDBL *lattice_trans;
 
@@ -1264,9 +1238,9 @@ static VecDBL *get_lattice_translations(const int frame[3],
     return lattice_trans;
 }
 
-static VecDBL *remove_overlapping_lattice_points(const double lattice[3][3],
-                                                 const VecDBL *lattice_trans,
-                                                 const double symprec) {
+static VecDBL *remove_overlapping_lattice_points(double const lattice[3][3],
+                                                 VecDBL const *lattice_trans,
+                                                 double const symprec) {
     int i, j, is_found, num_pure_trans;
     VecDBL *pure_trans, *t;
 
@@ -1309,12 +1283,12 @@ static VecDBL *remove_overlapping_lattice_points(const double lattice[3][3],
     return pure_trans;
 }
 
-/* Return NULL if failed */
-static Symmetry *get_symmetry_in_original_cell(const int t_mat[3][3],
-                                               const double inv_tmat[3][3],
-                                               const double lattice[3][3],
-                                               const Symmetry *prim_sym,
-                                               const double symprec) {
+// Return NULL if failed
+static Symmetry *get_symmetry_in_original_cell(int const t_mat[3][3],
+                                               double const inv_tmat[3][3],
+                                               double const lattice[3][3],
+                                               Symmetry const *prim_sym,
+                                               double const symprec) {
     int i, size_sym_orig;
     double tmp_rot_d[3][3], tmp_lat_d[3][3], tmp_lat_i[3][3], tmp_mat[3][3];
     int tmp_rot_i[3][3];
@@ -1327,18 +1301,18 @@ static Symmetry *get_symmetry_in_original_cell(const int t_mat[3][3],
         return NULL;
     }
 
-    /* transform symmetry operations of primitive cell to those of original */
+    // transform symmetry operations of primitive cell to those of original
     size_sym_orig = 0;
     for (i = 0; i < prim_sym->size; i++) {
         /* R' = T^-1*R*T */
         mat_multiply_matrix_di3(tmp_mat, inv_tmat, prim_sym->rot[i]);
         mat_multiply_matrix_di3(tmp_rot_d, tmp_mat, t_mat);
 
-        /* In spglib, symmetry of supercell is defined by the set of symmetry */
-        /* operations that are searched among supercell lattice point group */
-        /* operations. The supercell lattice may be made by breaking the */
-        /* unit cell lattice symmetry. In this case, a part of symmetry */
-        /* operations is discarded. */
+        // In spglib, symmetry of supercell is defined by the set of symmetry
+        // operations that are searched among supercell lattice point group
+        // operations. The supercell lattice may be made by breaking the unit
+        // cell lattice symmetry. In this case, a part of symmetry operations is
+        // discarded.
         mat_cast_matrix_3d_to_3i(tmp_rot_i, tmp_rot_d);
         mat_multiply_matrix_di3(tmp_lat_i, lattice, tmp_rot_i);
         mat_multiply_matrix_d3(tmp_lat_d, lattice, tmp_rot_d);
@@ -1375,9 +1349,9 @@ static Symmetry *get_symmetry_in_original_cell(const int t_mat[3][3],
 }
 
 /* Return NULL if failed */
-static Symmetry *copy_symmetry_upon_lattice_points(const VecDBL *pure_trans,
-                                                   const Symmetry *t_sym,
-                                                   const int aperiodic_axis) {
+static Symmetry *copy_symmetry_upon_lattice_points(VecDBL const *pure_trans,
+                                                   Symmetry const *t_sym,
+                                                   int const aperiodic_axis) {
     int i, j, k, size_sym_orig;
     Symmetry *symmetry;
 
@@ -1410,10 +1384,10 @@ static Symmetry *copy_symmetry_upon_lattice_points(const VecDBL *pure_trans,
     return symmetry;
 }
 
-/* spacegroup->bravais_lattice and spacegroup->origin_shift are overwritten */
-/* by refined ones. Return 0 if failed. */
+// spacegroup->bravais_lattice and spacegroup->origin_shift are overwritten by
+// refined ones. Return 0 if failed.
 int ref_find_similar_bravais_lattice(Spacegroup *spacegroup,
-                                     const double symprec) {
+                                     double const symprec) {
     int i, j, k, rot_i, lattice_rank;
     Symmetry *conv_sym;
     double min_length2, length2, diff, min_length, length;
@@ -1465,22 +1439,27 @@ int ref_find_similar_bravais_lattice(Spacegroup *spacegroup,
         }
     }
 
-    /* Given a symmetry operation (W, w), Which is that for */
-    /* standardized system, i.e., (a_s, b_s, c_s) and x_s = (P, p)x, */
-    /* we view this as change of basis, i.e., inverse of it. */
-    /* (W, w)^-1 = (W^-1, -W^-1 w) because */
-    /* (W, w)x = x~ -> W^-1 x~ - W^-1 w = (W^-1, -W^-1 w)x~ = x. */
-    /* */
-    /* We can check this geometrically. */
-    /* Basis vectors are rotated and its origin is shifted by W and w. */
-    /* (a_s, b_s, c_s) W = (a_s', b_s', c_s') */
-    /* The shift is measured in the coordinated before rotation. */
-    /* Therefore */
-    /* (a_s, b_s, c_s) w = (a_s', b_s', c_s') w' -> w' = W^-1 w. */
-    /* From the definition of transformation, we have (W^-1, -W^-1 w). */
-    /* From x_s = (P, p) x and x_s' = (W^-1, -W^-1 w) x_s. */
-    /* Finally, */
-    /* (W^-1, -W^-1 w)(P, p) x = W^-1Px+W^-1p-W^-1w = (W^-1P, W^-1p-W^-1w) */
+    // Given a symmetry operation (W, w), Which is that for standardized system,
+    // i.e., (a_s, b_s, c_s) and x_s = (P, p)x, we view this as change of basis,
+    // i.e., inverse of it.
+    //
+    // (W, w)^-1 = (W^-1, -W^-1 w) because
+    //
+    // (W, w)x = x~ -> W^-1 x~ - W^-1 w = (W^-1, -W^-1 w)x~ = x.
+    //
+    // We can check this geometrically. Basis vectors are rotated and its origin
+    // is shifted by W and w.
+    //
+    // (a_s, b_s, c_s) W = (a_s', b_s', c_s')
+    //
+    // The shift is measured in the coordinated before rotation. Therefore
+    //
+    // (a_s, b_s, c_s) w = (a_s', b_s', c_s') w' -> w' = W^-1 w.
+    //
+    // From the definition of transformation, we have (W^-1, -W^-1 w). From x_s
+    // = (P, p) x and x_s' = (W^-1, -W^-1 w) x_s. Finally,
+    //
+    // (W^-1, -W^-1 w)(P, p) x = W^-1Px+W^-1p-W^-1w = (W^-1P, W^-1p-W^-1w)
     min_length = 2;
     lattice_rank = spacegroup->hall_number > 0 ? 3 : 2;
     if (rot_i > -1) {
@@ -1519,9 +1498,9 @@ int ref_find_similar_bravais_lattice(Spacegroup *spacegroup,
 }
 
 /* Calculate `rotation` s.t. std_lattice = rotation @ bravais_lattice */
-void ref_measure_rigid_rotation(double rotation[3][3],
-                                const double bravais_lattice[3][3],
-                                const double std_lattice[3][3]) {
+static void measure_rigid_rotation(double rotation[3][3],
+                                   double const bravais_lattice[3][3],
+                                   double const std_lattice[3][3]) {
     /* (a_s^ideal, b_s^ideal, c_s^ideal) = R(a_s, b_s, c_s) */
     double brv_basis[3][3], std_basis[3][3], inv_brv_basis[3][3];
 
@@ -1532,7 +1511,7 @@ void ref_measure_rigid_rotation(double rotation[3][3],
 }
 
 static void get_orthonormal_basis(double basis[3][3],
-                                  const double lattice[3][3]) {
+                                  double const lattice[3][3]) {
     int i, j;
     double length;
     double basis_T[3][3], lattice_T[3][3];
diff --git a/src/refinement.h b/src/refinement.h
index cd63e6bff..e04c87367 100644
--- a/src/refinement.h
+++ b/src/refinement.h
@@ -1,36 +1,6 @@
-/* Copyright (C) 2011 Atsushi Togo */
-/* All rights reserved. */
-
-/* This file is part of spglib. */
-
-/* Redistribution and use in source and binary forms, with or without */
-/* modification, are permitted provided that the following conditions */
-/* are met: */
-
-/* * Redistributions of source code must retain the above copyright */
-/*   notice, this list of conditions and the following disclaimer. */
-
-/* * Redistributions in binary form must reproduce the above copyright */
-/*   notice, this list of conditions and the following disclaimer in */
-/*   the documentation and/or other materials provided with the */
-/*   distribution. */
-
-/* * Neither the name of the spglib project nor the names of its */
-/*   contributors may be used to endorse or promote products derived */
-/*   from this software without specific prior written permission. */
-
-/* THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS */
-/* "AS IS" AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT */
-/* LIMITED TO, THE IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS */
-/* FOR A PARTICULAR PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL THE */
-/* COPYRIGHT HOLDER OR CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, */
-/* INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, */
-/* BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; */
-/* LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER */
-/* CAUSED AND ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT */
-/* LIABILITY, OR TORT (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN */
-/* ANY WAY OUT OF THE USE OF THIS SOFTWARE, EVEN IF ADVISED OF THE */
-/* POSSIBILITY OF SUCH DAMAGE. */
+// Copyright (C) 2011 Atsushi Togo
+// This file is part of spglib.
+// SPDX-License-Identifier: BSD-3-Clause
 
 #ifndef __refinement_H__
 #define __refinement_H__
@@ -51,17 +21,16 @@ typedef struct {
 } ExactStructure;
 
 ExactStructure *ref_get_exact_structure_and_symmetry(Spacegroup *spacegroup,
-                                                     const Cell *primitive,
-                                                     const Cell *cell,
-                                                     const int *mapping_table,
-                                                     const double symprec);
+                                                     Cell const *primitive,
+                                                     Cell const *cell,
+                                                     int const *mapping_table,
+                                                     double const symprec);
+Symmetry *ref_get_primitive_symmetry(double const t_mat[3][3],
+                                     Symmetry const *sym);
 void ref_free_exact_structure(ExactStructure *exstr);
 int ref_find_similar_bravais_lattice(Spacegroup *spacegroup,
-                                     const double symprec);
+                                     double const symprec);
 void ref_get_conventional_lattice(double lattice[3][3],
-                                  const Spacegroup *spacegroup);
-void ref_measure_rigid_rotation(double rotation[3][3],
-                                const double bravais_lattice[3][3],
-                                const double std_lattice[3][3]);
+                                  Spacegroup const *spacegroup);
 
 #endif
diff --git a/src/site_symmetry.c b/src/site_symmetry.c
index a88857356..75851a18d 100644
--- a/src/site_symmetry.c
+++ b/src/site_symmetry.c
@@ -1,36 +1,6 @@
-/* Copyright (C) 2011 Atsushi Togo */
-/* All rights reserved. */
-
-/* This file is part of spglib. */
-
-/* Redistribution and use in source and binary forms, with or without */
-/* modification, are permitted provided that the following conditions */
-/* are met: */
-
-/* * Redistributions of source code must retain the above copyright */
-/*   notice, this list of conditions and the following disclaimer. */
-
-/* * Redistributions in binary form must reproduce the above copyright */
-/*   notice, this list of conditions and the following disclaimer in */
-/*   the documentation and/or other materials provided with the */
-/*   distribution. */
-
-/* * Neither the name of the spglib project nor the names of its */
-/*   contributors may be used to endorse or promote products derived */
-/*   from this software without specific prior written permission. */
-
-/* THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS */
-/* "AS IS" AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT */
-/* LIMITED TO, THE IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS */
-/* FOR A PARTICULAR PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL THE */
-/* COPYRIGHT HOLDER OR CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, */
-/* INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, */
-/* BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; */
-/* LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER */
-/* CAUSED AND ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT */
-/* LIABILITY, OR TORT (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN */
-/* ANY WAY OUT OF THE USE OF THIS SOFTWARE, EVEN IF ADVISED OF THE */
-/* POSSIBILITY OF SUCH DAMAGE. */
+// Copyright (C) 2011 Atsushi Togo
+// This file is part of spglib.
+// SPDX-License-Identifier: BSD-3-Clause
 
 #include "site_symmetry.h"
 
@@ -49,48 +19,48 @@
 /* set_exact_location, set_equivalent_atom and get_Wyckoff_notation */
 /* are duplicated to get the if statement outside the nested loops */
 /* I have not tested if it is better in efficiency. */
-static VecDBL *get_exact_positions(int *equiv_atoms, const Cell *conv_prim,
-                                   const Symmetry *conv_sym,
-                                   const double symprec);
-static void set_exact_location(double position[3], const Symmetry *conv_sym,
-                               const double bravais_lattice[3][3],
-                               const double symprec);
-static int set_equivalent_atom(VecDBL *positions, int *equiv_atoms, const int i,
-                               const int num_indep_atoms,
-                               const int *indep_atoms, const Cell *conv_prim,
-                               const Symmetry *conv_sym, const double symprec);
+static VecDBL *get_exact_positions(int *equiv_atoms, Cell const *conv_prim,
+                                   Symmetry const *conv_sym,
+                                   double const symprec);
+static void set_exact_location(double position[3], Symmetry const *conv_sym,
+                               double const bravais_lattice[3][3],
+                               double const symprec);
+static int set_equivalent_atom(VecDBL *positions, int *equiv_atoms, int const i,
+                               int const num_indep_atoms,
+                               int const *indep_atoms, Cell const *conv_prim,
+                               Symmetry const *conv_sym, double const symprec);
 static void set_layer_exact_location(double position[3],
-                                     const Symmetry *conv_sym,
-                                     const double bravais_lattice[3][3],
-                                     const double symprec);
+                                     Symmetry const *conv_sym,
+                                     double const bravais_lattice[3][3],
+                                     double const symprec);
 static int set_layer_equivalent_atom(VecDBL *positions, int *equiv_atoms,
-                                     const int i, const int num_indep_atoms,
-                                     const int *indep_atoms,
-                                     const Cell *conv_prim,
-                                     const Symmetry *conv_sym,
-                                     const double symprec);
+                                     int const i, int const num_indep_atoms,
+                                     int const *indep_atoms,
+                                     Cell const *conv_prim,
+                                     Symmetry const *conv_sym,
+                                     double const symprec);
 static int set_Wyckoffs_labels(int *wyckoffs, char (*site_symmetry_symbols)[7],
-                               const VecDBL *positions, const int *equiv_atoms,
-                               const Cell *conv_prim, const Symmetry *conv_sym,
-                               const int num_pure_trans, const int hall_number,
-                               const double symprec);
+                               VecDBL const *positions, int const *equiv_atoms,
+                               Cell const *conv_prim, Symmetry const *conv_sym,
+                               int const num_pure_trans, int const hall_number,
+                               double const symprec);
 static int get_Wyckoff_notation(char site_sym_symbol[7],
-                                const double position[3],
-                                const Symmetry *conv_sym,
-                                const int ref_multiplicity,
-                                const double bravais_lattice[3][3],
-                                const int hall_number, const double symprec);
+                                double const position[3],
+                                Symmetry const *conv_sym,
+                                int const ref_multiplicity,
+                                double const bravais_lattice[3][3],
+                                int const hall_number, double const symprec);
 static int get_layer_Wyckoff_notation(
-    char site_sym_symbol[7], const double position[3], const Symmetry *conv_sym,
-    const int ref_multiplicity, const double bravais_lattice[3][3],
-    const int hall_number, const double symprec);
+    char site_sym_symbol[7], double const position[3], Symmetry const *conv_sym,
+    int const ref_multiplicity, double const bravais_lattice[3][3],
+    int const hall_number, double const symprec);
 
 /* Return NULL if failed */
 VecDBL *ssm_get_exact_positions(int *wyckoffs, int *equiv_atoms,
                                 char (*site_symmetry_symbols)[7],
-                                const Cell *conv_prim, const Symmetry *conv_sym,
-                                const int num_pure_trans, const int hall_number,
-                                const double symprec) {
+                                Cell const *conv_prim, Symmetry const *conv_sym,
+                                int const num_pure_trans, int const hall_number,
+                                double const symprec) {
     int i;
     double tolerance;
     VecDBL *positions;
@@ -110,9 +80,8 @@ VecDBL *ssm_get_exact_positions(int *wyckoffs, int *equiv_atoms,
                                 num_pure_trans, hall_number, symprec)) {
             break;
         } else {
-            warning_print(
-                "spglib: ssm_get_exact_positions failed (attempt=%d).", i);
-            warning_print(" (line %d, %s).\n", __LINE__, __FILE__);
+            debug_print(
+                "spglib: ssm_get_exact_positions failed (attempt=%d).\n", i);
             mat_free_VecDBL(positions);
             positions = NULL;
             tolerance *= INCREASE_RATE;
@@ -123,9 +92,9 @@ VecDBL *ssm_get_exact_positions(int *wyckoffs, int *equiv_atoms,
 }
 
 /* Return 0: succeeded, 1: tolerance too large, -1: tolerance too short */
-static VecDBL *get_exact_positions(int *equiv_atoms, const Cell *conv_prim,
-                                   const Symmetry *conv_sym,
-                                   const double symprec) {
+static VecDBL *get_exact_positions(int *equiv_atoms, Cell const *conv_prim,
+                                   Symmetry const *conv_sym,
+                                   double const symprec) {
     int i, num_indep_atoms;
     int *indep_atoms;
     VecDBL *positions;
@@ -140,7 +109,7 @@ static VecDBL *get_exact_positions(int *equiv_atoms, const Cell *conv_prim,
     }
 
     if ((indep_atoms = (int *)malloc(sizeof(int) * conv_prim->size)) == NULL) {
-        warning_print("spglib: Memory could not be allocated ");
+        warning_memory("indep_atoms");
         mat_free_VecDBL(positions);
         return NULL;
     }
@@ -186,10 +155,10 @@ static VecDBL *get_exact_positions(int *equiv_atoms, const Cell *conv_prim,
     return positions;
 }
 
-static int set_equivalent_atom(VecDBL *positions, int *equiv_atoms, const int i,
-                               const int num_indep_atoms,
-                               const int *indep_atoms, const Cell *conv_prim,
-                               const Symmetry *conv_sym, const double symprec) {
+static int set_equivalent_atom(VecDBL *positions, int *equiv_atoms, int const i,
+                               int const num_indep_atoms,
+                               int const *indep_atoms, Cell const *conv_prim,
+                               Symmetry const *conv_sym, double const symprec) {
     int j, k, l;
     double pos[3];
 
@@ -219,9 +188,9 @@ static int set_equivalent_atom(VecDBL *positions, int *equiv_atoms, const int i,
 /* Site-symmetry is used to determine exact location of an atom */
 /* R. W. Grosse-Kunstleve and P. D. Adams */
 /* Acta Cryst. (2002). A58, 60-65 */
-static void set_exact_location(double position[3], const Symmetry *conv_sym,
-                               const double bravais_lattice[3][3],
-                               const double symprec) {
+static void set_exact_location(double position[3], Symmetry const *conv_sym,
+                               double const bravais_lattice[3][3],
+                               double const symprec) {
     int i, j, k, num_site_sym;
     double sum_rot[3][3];
     double pos[3], sum_trans[3];
@@ -271,11 +240,11 @@ static void set_exact_location(double position[3], const Symmetry *conv_sym,
 }
 
 static int set_layer_equivalent_atom(VecDBL *positions, int *equiv_atoms,
-                                     const int i, const int num_indep_atoms,
-                                     const int *indep_atoms,
-                                     const Cell *conv_prim,
-                                     const Symmetry *conv_sym,
-                                     const double symprec) {
+                                     int const i, int const num_indep_atoms,
+                                     int const *indep_atoms,
+                                     Cell const *conv_prim,
+                                     Symmetry const *conv_sym,
+                                     double const symprec) {
     int j, k, l;
     double pos[3];
     int periodic_axes[2] = {0, 1};
@@ -307,9 +276,9 @@ static int set_layer_equivalent_atom(VecDBL *positions, int *equiv_atoms,
 /* R. W. Grosse-Kunstleve and P. D. Adams */
 /* Acta Cryst. (2002). A58, 60-65 */
 static void set_layer_exact_location(double position[3],
-                                     const Symmetry *conv_sym,
-                                     const double bravais_lattice[3][3],
-                                     const double symprec) {
+                                     Symmetry const *conv_sym,
+                                     double const bravais_lattice[3][3],
+                                     double const symprec) {
     int i, j, k, num_site_sym;
     double sum_rot[3][3];
     double pos[3], sum_trans[3];
@@ -361,10 +330,10 @@ static void set_layer_exact_location(double position[3],
 }
 
 static int set_Wyckoffs_labels(int *wyckoffs, char (*site_symmetry_symbols)[7],
-                               const VecDBL *positions, const int *equiv_atoms,
-                               const Cell *conv_prim, const Symmetry *conv_sym,
-                               const int num_pure_trans, const int hall_number,
-                               const double symprec) {
+                               VecDBL const *positions, int const *equiv_atoms,
+                               Cell const *conv_prim, Symmetry const *conv_sym,
+                               int const num_pure_trans, int const hall_number,
+                               double const symprec) {
     int i, j, w;
     int *nums_equiv_atoms;
 
@@ -435,11 +404,11 @@ static int set_Wyckoffs_labels(int *wyckoffs, char (*site_symmetry_symbols)[7],
 
 /* Return -1 if failed */
 static int get_Wyckoff_notation(char site_sym_symbol[7],
-                                const double position[3],
-                                const Symmetry *conv_sym,
-                                const int ref_multiplicity,
-                                const double bravais_lattice[3][3],
-                                const int hall_number, const double symprec) {
+                                double const position[3],
+                                Symmetry const *conv_sym,
+                                int const ref_multiplicity,
+                                double const bravais_lattice[3][3],
+                                int const hall_number, double const symprec) {
     int i, j, k, l, num_sitesym, multiplicity, wyckoff_letter;
     int indices_wyc[2];
     int rot[3][3];
@@ -516,9 +485,9 @@ static int get_Wyckoff_notation(char site_sym_symbol[7],
 
 /* Return -1 if failed */
 static int get_layer_Wyckoff_notation(
-    char site_sym_symbol[7], const double position[3], const Symmetry *conv_sym,
-    const int ref_multiplicity, const double bravais_lattice[3][3],
-    const int hall_number, const double symprec) {
+    char site_sym_symbol[7], double const position[3], Symmetry const *conv_sym,
+    int const ref_multiplicity, double const bravais_lattice[3][3],
+    int const hall_number, double const symprec) {
     int i, j, k, l, num_sitesym, multiplicity, wyckoff_letter;
     int indices_wyc[2];
     int rot[3][3];
diff --git a/src/site_symmetry.h b/src/site_symmetry.h
index 7623fb8d0..895681ede 100644
--- a/src/site_symmetry.h
+++ b/src/site_symmetry.h
@@ -1,36 +1,6 @@
-/* Copyright (C) 2011 Atsushi Togo */
-/* All rights reserved. */
-
-/* This file is part of spglib. */
-
-/* Redistribution and use in source and binary forms, with or without */
-/* modification, are permitted provided that the following conditions */
-/* are met: */
-
-/* * Redistributions of source code must retain the above copyright */
-/*   notice, this list of conditions and the following disclaimer. */
-
-/* * Redistributions in binary form must reproduce the above copyright */
-/*   notice, this list of conditions and the following disclaimer in */
-/*   the documentation and/or other materials provided with the */
-/*   distribution. */
-
-/* * Neither the name of the spglib project nor the names of its */
-/*   contributors may be used to endorse or promote products derived */
-/*   from this software without specific prior written permission. */
-
-/* THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS */
-/* "AS IS" AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT */
-/* LIMITED TO, THE IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS */
-/* FOR A PARTICULAR PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL THE */
-/* COPYRIGHT HOLDER OR CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, */
-/* INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, */
-/* BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; */
-/* LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER */
-/* CAUSED AND ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT */
-/* LIABILITY, OR TORT (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN */
-/* ANY WAY OUT OF THE USE OF THIS SOFTWARE, EVEN IF ADVISED OF THE */
-/* POSSIBILITY OF SUCH DAMAGE. */
+// Copyright (C) 2011 Atsushi Togo
+// This file is part of spglib.
+// SPDX-License-Identifier: BSD-3-Clause
 
 #ifndef __site_symmetry_H__
 #define __site_symmetry_H__
@@ -41,8 +11,8 @@
 
 VecDBL* ssm_get_exact_positions(int* wyckoffs, int* equiv_atoms,
                                 char (*site_symmetry_symbols)[7],
-                                const Cell* bravais, const Symmetry* conv_sym,
-                                const int num_pure_trans, const int hall_number,
-                                const double symprec);
+                                Cell const* bravais, Symmetry const* conv_sym,
+                                int const num_pure_trans, int const hall_number,
+                                double const symprec);
 
 #endif
diff --git a/src/sitesym_database.c b/src/sitesym_database.c
index 9b773f06e..25331305e 100644
--- a/src/sitesym_database.c
+++ b/src/sitesym_database.c
@@ -1,36 +1,6 @@
-/* Copyright (C) 2011 Atsushi Togo */
-/* All rights reserved. */
-
-/* This file is part of spglib. */
-
-/* Redistribution and use in source and binary forms, with or without */
-/* modification, are permitted provided that the following conditions */
-/* are met: */
-
-/* * Redistributions of source code must retain the above copyright */
-/*   notice, this list of conditions and the following disclaimer. */
-
-/* * Redistributions in binary form must reproduce the above copyright */
-/*   notice, this list of conditions and the following disclaimer in */
-/*   the documentation and/or other materials provided with the */
-/*   distribution. */
-
-/* * Neither the name of the spglib project nor the names of its */
-/*   contributors may be used to endorse or promote products derived */
-/*   from this software without specific prior written permission. */
-
-/* THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS */
-/* "AS IS" AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT */
-/* LIMITED TO, THE IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS */
-/* FOR A PARTICULAR PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL THE */
-/* COPYRIGHT HOLDER OR CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, */
-/* INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, */
-/* BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; */
-/* LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER */
-/* CAUSED AND ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT */
-/* LIABILITY, OR TORT (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN */
-/* ANY WAY OUT OF THE USE OF THIS SOFTWARE, EVEN IF ADVISED OF THE */
-/* POSSIBILITY OF SUCH DAMAGE. */
+// Copyright (C) 2011 Atsushi Togo
+// This file is part of spglib.
+// SPDX-License-Identifier: BSD-3-Clause
 
 #include "sitesym_database.h"
 
@@ -40,7 +10,7 @@
 /* Space group No. 1: 1 = 2-1 */
 /* Space group No. 2: 9 = 11-2 */
 /* Space group No. 3: 5 = 16-11 */
-static const int position_wyckoff[] = {
+static int const position_wyckoff[] = {
     0,    1,    2,    11,   16,   21,   26,   27,   28,   29,   32,   35,
     38,   41,   44,   47,   50,   53,   56,   59,   62,   65,   66,   67,
     68,   69,   70,   71,   72,   73,   74,   76,   78,   80,   82,   84,
@@ -88,7 +58,7 @@ static const int position_wyckoff[] = {
     3440, 3448, 3460, 3468,
 };
 
-static const int position_layer_wyckoff[] = {
+static int const position_layer_wyckoff[] = {
     0,    3468, 3469, 3474, 3479, 3481, 3482, 3483, 3484, 3494, 3499, 3504,
     3509, 3512, 3515, 3516, 3517, 3519, 3521, 3524, 3527, 3528, 3529, 3531,
     3533, 3542, 3551, 3555, 3559, 3563, 3567, 3570, 3573, 3579, 3585, 3598,
@@ -109,7 +79,7 @@ static const int position_layer_wyckoff[] = {
 /* If x is at the 'Coordinates', x'=x (mod Z). */
 /* 63923 is decoded to identity and (0, 0, 0) matrices, respectively. */
 /* See ssmdb_get_coordinate. */
-static const int coordinates_first[] = {
+static int const coordinates_first[] = {
     0,          63923,     63923,     657239062,  27383062,   630995062,
     656145562,  629901562, 26289562,  1139062,    45562,      63923,
     630995197,  629901697, 1139197,   45697,      63923,      656145563,
@@ -795,7 +765,7 @@ static const int coordinates_first[] = {
     629901562,  45563,     454941562, 45562,
 };
 
-static const int multiplicities[] = {
+static int const multiplicities[] = {
     0,  1,  2,   1,   1,  1,  1,  1,  1,   1,  1,  2,  1,   1,  1,  1,  2,  1,
     1,  1,  1,   2,   1,  1,  1,  1,  2,   2,  2,  4,  2,   2,  4,  2,  2,  4,
     2,  2,  4,   2,   2,  4,  2,  2,  4,   2,  2,  4,  2,   2,  4,  2,  2,  4,
@@ -1026,7 +996,7 @@ static const int multiplicities[] = {
     12, 12, 6,   6,   6,  4,  3,  2,  2,   1,
 };
 
-static const char site_symmetry_symbols[][7] = {
+static char const site_symmetry_symbols[][7] = {
     "      ", "1     ", "1     ", "-1    ", "-1    ", "-1    ", "-1    ",
     "-1    ", "-1    ", "-1    ", "-1    ", "1     ", "2     ", "2     ",
     "2     ", "2     ", "1     ", "2     ", "2     ", "2     ", "2     ",
@@ -1615,7 +1585,7 @@ static const char site_symmetry_symbols[][7] = {
     "6/mmm ",
 };
 
-int ssmdb_get_coordinate(int rot[3][3], double trans[3], const int index) {
+int ssmdb_get_coordinate(int rot[3][3], double trans[3], int const index) {
     int i, rot_enc, trans_enc;
     int rows[3], trans_int[3];
 
@@ -1653,7 +1623,7 @@ int ssmdb_get_coordinate(int rot[3][3], double trans[3], const int index) {
 
 /* databases for layer group is directly added behind its spacegroup
  * counterparts */
-void ssmdb_get_wyckoff_indices(int indices[2], const int index) {
+void ssmdb_get_wyckoff_indices(int indices[2], int const index) {
     if (index > 0) {
         indices[0] = position_wyckoff[index];
         indices[1] = position_wyckoff[index + 1] - position_wyckoff[index];
@@ -1664,7 +1634,7 @@ void ssmdb_get_wyckoff_indices(int indices[2], const int index) {
     }
 }
 
-void ssmdb_get_site_symmetry_symbol(char symbol[7], const int index) {
+void ssmdb_get_site_symmetry_symbol(char symbol[7], int const index) {
     int i;
 
     for (i = 0; i < 6; i++) {
diff --git a/src/sitesym_database.h b/src/sitesym_database.h
index 8c658c4fe..803c26af7 100644
--- a/src/sitesym_database.h
+++ b/src/sitesym_database.h
@@ -1,42 +1,12 @@
-/* Copyright (C) 2011 Atsushi Togo */
-/* All rights reserved. */
-
-/* This file is part of spglib. */
-
-/* Redistribution and use in source and binary forms, with or without */
-/* modification, are permitted provided that the following conditions */
-/* are met: */
-
-/* * Redistributions of source code must retain the above copyright */
-/*   notice, this list of conditions and the following disclaimer. */
-
-/* * Redistributions in binary form must reproduce the above copyright */
-/*   notice, this list of conditions and the following disclaimer in */
-/*   the documentation and/or other materials provided with the */
-/*   distribution. */
-
-/* * Neither the name of the spglib project nor the names of its */
-/*   contributors may be used to endorse or promote products derived */
-/*   from this software without specific prior written permission. */
-
-/* THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS */
-/* "AS IS" AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT */
-/* LIMITED TO, THE IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS */
-/* FOR A PARTICULAR PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL THE */
-/* COPYRIGHT HOLDER OR CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, */
-/* INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, */
-/* BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; */
-/* LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER */
-/* CAUSED AND ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT */
-/* LIABILITY, OR TORT (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN */
-/* ANY WAY OUT OF THE USE OF THIS SOFTWARE, EVEN IF ADVISED OF THE */
-/* POSSIBILITY OF SUCH DAMAGE. */
+// Copyright (C) 2011 Atsushi Togo
+// This file is part of spglib.
+// SPDX-License-Identifier: BSD-3-Clause
 
 #ifndef __sitesym_database_H__
 #define __sitesym_database_H__
 
-int ssmdb_get_coordinate(int rot[3][3], double trans[3], const int index);
-void ssmdb_get_wyckoff_indices(int indices[2], const int index);
-void ssmdb_get_site_symmetry_symbol(char symbol[7], const int index);
+int ssmdb_get_coordinate(int rot[3][3], double trans[3], int const index);
+void ssmdb_get_wyckoff_indices(int indices[2], int const index);
+void ssmdb_get_site_symmetry_symbol(char symbol[7], int const index);
 
 #endif
diff --git a/src/spacegroup.c b/src/spacegroup.c
index 1f4839f08..dbd66c062 100644
--- a/src/spacegroup.c
+++ b/src/spacegroup.c
@@ -1,36 +1,6 @@
-/* Copyright (C) 2010 Atsushi Togo */
-/* All rights reserved. */
-
-/* This file is part of spglib. */
-
-/* Redistribution and use in source and binary forms, with or without */
-/* modification, are permitted provided that the following conditions */
-/* are met: */
-
-/* * Redistributions of source code must retain the above copyright */
-/*   notice, this list of conditions and the following disclaimer. */
-
-/* * Redistributions in binary form must reproduce the above copyright */
-/*   notice, this list of conditions and the following disclaimer in */
-/*   the documentation and/or other materials provided with the */
-/*   distribution. */
-
-/* * Neither the name of the spglib project nor the names of its */
-/*   contributors may be used to endorse or promote products derived */
-/*   from this software without specific prior written permission. */
-
-/* THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS */
-/* "AS IS" AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT */
-/* LIMITED TO, THE IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS */
-/* FOR A PARTICULAR PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL THE */
-/* COPYRIGHT HOLDER OR CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, */
-/* INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, */
-/* BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; */
-/* LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER */
-/* CAUSED AND ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT */
-/* LIABILITY, OR TORT (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN */
-/* ANY WAY OUT OF THE USE OF THIS SOFTWARE, EVEN IF ADVISED OF THE */
-/* POSSIBILITY OF SUCH DAMAGE. */
+// Copyright (C) 2010 Atsushi Togo
+// This file is part of spglib.
+// SPDX-License-Identifier: BSD-3-Clause
 
 #include "spacegroup.h"
 
@@ -384,103 +354,103 @@ static double F_mat[3][3] = {
     {0, 1. / 2, 1. / 2}, {1. / 2, 0, 1. / 2}, {1. / 2, 1. / 2, 0}};
 
 static Spacegroup *search_spacegroup_with_symmetry(
-    const Primitive *primitive, const int candidates[],
-    const int num_candidates, const Symmetry *symmetry, const double symprec,
-    const double angle_tolerance);
-static Spacegroup *get_spacegroup(const int hall_number,
-                                  const double origin_shift[3],
-                                  const double conv_lattice[3][3]);
+    Primitive const *primitive, int const candidates[],
+    int const num_candidates, Symmetry const *symmetry, double const symprec,
+    double const angle_tolerance);
+static Spacegroup *get_spacegroup(int const hall_number,
+                                  double const origin_shift[3],
+                                  double const conv_lattice[3][3]);
 static int iterative_search_hall_number(
-    double origin_shift[3], double conv_lattice[3][3], const int candidates[],
-    const int num_candidates, const Primitive *primitive,
-    const Symmetry *symmetry, const double symprec,
-    const double angle_tolerance);
+    double origin_shift[3], double conv_lattice[3][3], int const candidates[],
+    int const num_candidates, Primitive const *primitive,
+    Symmetry const *symmetry, double const symprec,
+    double const angle_tolerance);
 static int change_basis_tricli(int tmat_int[3][3],
-                               const double conv_lattice[3][3],
-                               const double primitive_lattice[3][3],
-                               const double symprec, const int aperiodic_axis);
+                               double const conv_lattice[3][3],
+                               double const primitive_lattice[3][3],
+                               double const symprec, int const aperiodic_axis);
 static int change_basis_monocli(int tmat_int[3][3],
-                                const double conv_lattice[3][3],
-                                const double primitive_lattice[3][3],
-                                const double symprec,
-                                const int aperiodic_axis_prim);
-static Symmetry *get_initial_conventional_symmetry(const Centering centering,
-                                                   const double tmat[3][3],
-                                                   const Symmetry *symmetry);
+                                double const conv_lattice[3][3],
+                                double const primitive_lattice[3][3],
+                                double const symprec,
+                                int const aperiodic_axis_prim);
+static Symmetry *get_initial_conventional_symmetry(Centering const centering,
+                                                   double const tmat[3][3],
+                                                   Symmetry const *symmetry);
 static int search_hall_number(double origin_shift[3], double conv_lattice[3][3],
-                              const int candidates[], const int num_candidates,
-                              const Primitive *primitive,
-                              const Symmetry *symmetry, const double symprec);
+                              int const candidates[], int const num_candidates,
+                              Primitive const *primitive,
+                              Symmetry const *symmetry, double const symprec);
 static int match_hall_symbol_db(
     double origin_shift[3], double conv_lattice[3][3],
-    const double (*orig_lattice)[3], const int hall_number,
-    const int pointgroup_number, const Holohedry holohedry,
-    const Centering centering, const Symmetry *symmetry, const double symprec);
+    double const (*orig_lattice)[3], int const hall_number,
+    int const pointgroup_number, Holohedry const holohedry,
+    Centering const centering, Symmetry const *symmetry, double const symprec);
 static int match_hall_symbol_db_monocli(
     double origin_shift[3], double conv_lattice[3][3],
-    const double (*orig_lattice)[3], const int hall_number,
-    const int group_number, const Centering centering,
-    const Symmetry *conv_symmetry, const double symprec);
+    double const (*orig_lattice)[3], int const hall_number,
+    int const group_number, Centering const centering,
+    Symmetry const *conv_symmetry, double const symprec);
 static int match_hall_symbol_db_monocli_in_loop(
     double origin_shift[3], double conv_lattice[3][3], double norms_squared[2],
-    const int change_of_basis_index, const double (*orig_lattice)[3],
-    const int check_norms, const int hall_number, const Centering centering,
-    const Symmetry *conv_symmetry, const double symprec);
+    int const change_of_basis_index, double const (*orig_lattice)[3],
+    int const check_norms, int const hall_number, Centering const centering,
+    Symmetry const *conv_symmetry, double const symprec);
 static int match_hall_symbol_db_ortho(
     double origin_shift[3], double conv_lattice[3][3],
-    const double (*orig_lattice)[3], const int hall_number,
-    const Centering centering, const Symmetry *symmetry,
-    const int num_free_axes, const double symprec);
+    double const (*orig_lattice)[3], int const hall_number,
+    Centering const centering, Symmetry const *symmetry,
+    int const num_free_axes, double const symprec);
 static int match_hall_symbol_db_ortho_in_loop(
     double origin_shift[3], double lattice[3][3],
-    const double (*orig_lattice)[3], const int axis_choice_index,
-    const int hall_number, const Centering centering, const Symmetry *symmetry,
-    const int num_free_axes, const double symprec);
+    double const (*orig_lattice)[3], int const axis_choice_index,
+    int const hall_number, Centering const centering, Symmetry const *symmetry,
+    int const num_free_axes, double const symprec);
 static int match_hall_symbol_db_cubic(double origin_shift[3],
                                       double conv_lattice[3][3],
-                                      const double (*orig_lattice)[3],
-                                      const int hall_number,
-                                      const Centering centering,
-                                      const Symmetry *conv_symmetry,
-                                      const double symprec);
+                                      double const (*orig_lattice)[3],
+                                      int const hall_number,
+                                      Centering const centering,
+                                      Symmetry const *conv_symmetry,
+                                      double const symprec);
 static int match_hall_symbol_db_cubic_in_loop(
     double origin_shift[3], double conv_lattice[3][3],
-    const double (*orig_lattice)[3], const int i, const int hall_number,
-    const Centering centering, const Symmetry *conv_symmetry,
-    const double symprec);
+    double const (*orig_lattice)[3], int const i, int const hall_number,
+    Centering const centering, Symmetry const *conv_symmetry,
+    double const symprec);
 static int match_hall_symbol_db_rhombo(double origin_shift[3],
                                        double conv_lattice[3][3],
-                                       const double (*orig_lattice)[3],
-                                       const int hall_number,
-                                       const Symmetry *conv_symmetry,
-                                       const double symprec);
+                                       double const (*orig_lattice)[3],
+                                       int const hall_number,
+                                       Symmetry const *conv_symmetry,
+                                       double const symprec);
 static int match_hall_symbol_db_others(
     double origin_shift[3], double conv_lattice[3][3],
-    const double (*orig_lattice)[3], const int hall_number,
-    const Centering centering, const Holohedry holohedry,
-    const Symmetry *conv_symmetry, const double symprec);
+    double const (*orig_lattice)[3], int const hall_number,
+    Centering const centering, Holohedry const holohedry,
+    Symmetry const *conv_symmetry, double const symprec);
 static int match_hall_symbol_db_change_of_basis_loop(
     double origin_shift[3], double conv_lattice[3][3],
-    const double (*orig_lattice)[3], const double (*change_of_basis)[3][3],
-    const int num_change_of_basis, const int hall_number,
-    const Centering centering, const Symmetry *conv_symmetry,
-    const double symprec);
-static Symmetry *get_conventional_symmetry(const double tmat[3][3],
-                                           const Centering centering,
-                                           const Symmetry *primitive_sym);
+    double const (*orig_lattice)[3], double const (*change_of_basis)[3][3],
+    int const num_change_of_basis, int const hall_number,
+    Centering const centering, Symmetry const *conv_symmetry,
+    double const symprec);
+static Symmetry *get_conventional_symmetry(double const tmat[3][3],
+                                           Centering const centering,
+                                           Symmetry const *primitive_sym);
 static Centering get_centering(double correction_mat[3][3],
-                               const int tmat[3][3], const Laue laue);
-static Centering get_base_center(const int tmat[3][3]);
-static int get_centering_shifts(double shift[3][3], const Centering centering);
-static int is_equivalent_lattice(double tmat[3][3], const int allow_flip,
-                                 const double lattice[3][3],
-                                 const double orig_lattice[3][3],
-                                 const double symprec);
+                               int const tmat[3][3], Laue const laue);
+static Centering get_base_center(int const tmat[3][3]);
+static int get_centering_shifts(double shift[3][3], Centering const centering);
+static int is_equivalent_lattice(double tmat[3][3], int const allow_flip,
+                                 double const lattice[3][3],
+                                 double const orig_lattice[3][3],
+                                 double const symprec);
 
 /* Return NULL if failed */
-Spacegroup *spa_search_spacegroup(const Primitive *primitive,
-                                  const int hall_number, const double symprec,
-                                  const double angle_tolerance) {
+Spacegroup *spa_search_spacegroup(Primitive const *primitive,
+                                  int const hall_number, double const symprec,
+                                  double const angle_tolerance) {
     Spacegroup *spacegroup;
     Symmetry *symmetry;
     int candidate[1];
@@ -520,9 +490,9 @@ Spacegroup *spa_search_spacegroup(const Primitive *primitive,
 
 /* Return NULL if failed */
 /* Assume symmetry is transformed in primitive cell. */
-Spacegroup *spa_search_spacegroup_with_symmetry(const Symmetry *symmetry,
-                                                const double prim_lat[3][3],
-                                                const double symprec) {
+Spacegroup *spa_search_spacegroup_with_symmetry(Symmetry const *symmetry,
+                                                double const prim_lat[3][3],
+                                                double const symprec) {
     int i;
     Spacegroup *spacegroup;
     Primitive *primitive;
@@ -548,10 +518,10 @@ Spacegroup *spa_search_spacegroup_with_symmetry(const Symmetry *symmetry,
 }
 
 /* Return NULL if failed */
-Cell *spa_transform_to_primitive(int *mapping_table, const Cell *cell,
-                                 const double trans_mat[3][3],
-                                 const Centering centering,
-                                 const double symprec) {
+Cell *spa_transform_to_primitive(int *mapping_table, Cell const *cell,
+                                 double const trans_mat[3][3],
+                                 Centering const centering,
+                                 double const symprec) {
     double tmat[3][3], tmat_inv[3][3], prim_lat[3][3];
     Cell *primitive;
 
@@ -587,8 +557,7 @@ Cell *spa_transform_to_primitive(int *mapping_table, const Cell *cell,
     mat_multiply_matrix_d3(prim_lat, cell->lattice, tmat);
     if ((primitive = cel_trim_cell(mapping_table, prim_lat, cell, symprec)) ==
         NULL) {
-        warning_print("spglib: cel_trim_cell failed.");
-        warning_print(" (line %d, %s).\n", __LINE__, __FILE__);
+        warning_print("spglib: cel_trim_cell failed.\n");
     }
 
     return primitive;
@@ -598,9 +567,9 @@ Cell *spa_transform_to_primitive(int *mapping_table, const Cell *cell,
 }
 
 /* Return NULL if failed */
-Cell *spa_transform_from_primitive(const Cell *primitive,
-                                   const Centering centering,
-                                   const double symprec) {
+Cell *spa_transform_from_primitive(Cell const *primitive,
+                                   Centering const centering,
+                                   double const symprec) {
     int multi, i, j, k, num_atom;
     int *mapping_table;
     double tmat[3][3], inv_tmat[3][3], shift[3][3];
@@ -641,7 +610,7 @@ Cell *spa_transform_from_primitive(const Cell *primitive,
 
     if ((mapping_table =
              (int *)malloc(sizeof(int) * primitive->size * multi)) == NULL) {
-        warning_print("spglib: Memory could not be allocated ");
+        warning_memory("mapping_table");
         goto ret;
     }
 
@@ -685,7 +654,7 @@ Cell *spa_transform_from_primitive(const Cell *primitive,
     return trimmed_cell;
 }
 
-void spa_copy_spacegroup(Spacegroup *dst, const Spacegroup *src) {
+void spa_copy_spacegroup(Spacegroup *dst, Spacegroup const *src) {
     dst->number = src->number;
     dst->hall_number = src->hall_number;
     dst->pointgroup_number = src->pointgroup_number;
@@ -701,9 +670,9 @@ void spa_copy_spacegroup(Spacegroup *dst, const Spacegroup *src) {
 
 /* Return NULL if failed */
 static Spacegroup *search_spacegroup_with_symmetry(
-    const Primitive *primitive, const int candidates[],
-    const int num_candidates, const Symmetry *symmetry, const double symprec,
-    const double angle_tolerance) {
+    Primitive const *primitive, int const candidates[],
+    int const num_candidates, Symmetry const *symmetry, double const symprec,
+    double const angle_tolerance) {
     int hall_number;
     double conv_lattice[3][3];
     double origin_shift[3];
@@ -719,8 +688,7 @@ static Spacegroup *search_spacegroup_with_symmetry(
 
     pointsym = ptg_get_pointsymmetry(symmetry->rot, symmetry->size);
     if (pointsym.size < symmetry->size) {
-        warning_print("spglib: Point symmetry of primitive cell is broken. ");
-        warning_print("(line %d, %s).\n", __LINE__, __FILE__);
+        info_print("spglib: Point symmetry of primitive cell is broken.\n");
         return NULL;
     }
 
@@ -737,16 +705,16 @@ static Spacegroup *search_spacegroup_with_symmetry(
 }
 
 /* Return spacegroup.number = 0 if failed */
-static Spacegroup *get_spacegroup(const int hall_number,
-                                  const double origin_shift[3],
-                                  const double conv_lattice[3][3]) {
+static Spacegroup *get_spacegroup(int const hall_number,
+                                  double const origin_shift[3],
+                                  double const conv_lattice[3][3]) {
     Spacegroup *spacegroup;
     SpacegroupType spacegroup_type;
 
     spacegroup = NULL;
 
     if ((spacegroup = (Spacegroup *)malloc(sizeof(Spacegroup))) == NULL) {
-        warning_print("spglib: Memory could not be allocated.");
+        warning_memory("spacegroup");
         return NULL;
     }
 
@@ -772,10 +740,10 @@ static Spacegroup *get_spacegroup(const int hall_number,
 
 /* Return 0 if failed */
 static int iterative_search_hall_number(
-    double origin_shift[3], double conv_lattice[3][3], const int candidates[],
-    const int num_candidates, const Primitive *primitive,
-    const Symmetry *symmetry, const double symprec,
-    const double angle_tolerance) {
+    double origin_shift[3], double conv_lattice[3][3], int const candidates[],
+    int const num_candidates, Primitive const *primitive,
+    Symmetry const *symmetry, double const symprec,
+    double const angle_tolerance) {
     int attempt, hall_number;
     double tolerance;
     Symmetry *sym_reduced;
@@ -795,18 +763,19 @@ static int iterative_search_hall_number(
 
     tolerance = symprec;
     for (attempt = 0; attempt < NUM_ATTEMPT; attempt++) {
-        warning_print("spglib: Attempt %d tolerance = %e failed", attempt,
-                      tolerance);
-        warning_print("(line %d, %s).\n", __LINE__, __FILE__);
+        debug_print("spglib: Attempt %d tolerance = %e failed", attempt,
+                    tolerance);
 
         tolerance *= REDUCE_RATE;
         sym_reduced = sym_reduce_operation(primitive->cell, symmetry, tolerance,
                                            angle_tolerance);
-        hall_number =
-            search_hall_number(origin_shift, conv_lattice, candidates,
-                               num_candidates, primitive, sym_reduced, symprec);
-        sym_free_symmetry(sym_reduced);
-        sym_reduced = NULL;
+        if (sym_reduced) {
+            hall_number = search_hall_number(origin_shift, conv_lattice,
+                                             candidates, num_candidates,
+                                             primitive, sym_reduced, symprec);
+            sym_free_symmetry(sym_reduced);
+            sym_reduced = NULL;
+        }
         if (hall_number != 0) {
             break;
         }
@@ -818,9 +787,9 @@ static int iterative_search_hall_number(
 
 /* Return 0 if failed */
 static int search_hall_number(double origin_shift[3], double conv_lattice[3][3],
-                              const int candidates[], const int num_candidates,
-                              const Primitive *primitive,
-                              const Symmetry *symmetry, const double symprec) {
+                              int const candidates[], int const num_candidates,
+                              Primitive const *primitive,
+                              Symmetry const *symmetry, double const symprec) {
     int i, hall_number, aperiodic_axis;
     Centering centering;
     Pointgroup pointgroup;
@@ -844,7 +813,6 @@ static int search_hall_number(double origin_shift[3], double conv_lattice[3][3],
     pointgroup = ptg_get_transformation_matrix(tmat_int, symmetry->rot,
                                                symmetry->size, aperiodic_axis);
 
-    debug_print("[line %d, %s]\n", __LINE__, __FILE__);
     debug_print("initial transformation matrix\n");
     debug_print_matrix_i3(tmat_int);
 
@@ -886,7 +854,6 @@ static int search_hall_number(double origin_shift[3], double conv_lattice[3][3],
     mat_multiply_matrix_id3(tmat, tmat_int, correction_mat);
     mat_multiply_matrix_d3(conv_lattice, primitive->cell->lattice, tmat);
 
-    debug_print("[line %d, %s]\n", __LINE__, __FILE__);
     debug_print("transformation matrix\n");
     debug_print_matrix_d3(tmat);
 
@@ -903,7 +870,6 @@ static int search_hall_number(double origin_shift[3], double conv_lattice[3][3],
                 origin_shift, conv_lattice, /* <-- modified only matched */
                 primitive->orig_lattice, candidates[i], pointgroup.number,
                 pointgroup.holohedry, centering, conv_symmetry, symprec)) {
-            debug_print("[line %d, %s]\n", __LINE__, __FILE__);
             debug_print("origin shift\n");
             debug_print_vector_d3(origin_shift);
 
@@ -923,9 +889,9 @@ static int search_hall_number(double origin_shift[3], double conv_lattice[3][3],
 
 // Perform Niggli cell reduction for Triclinic. Return 0 if failed.
 static int change_basis_tricli(int tmat_int[3][3],
-                               const double conv_lattice[3][3],
-                               const double primitive_lattice[3][3],
-                               const double symprec, const int aperiodic_axis) {
+                               double const conv_lattice[3][3],
+                               double const primitive_lattice[3][3],
+                               double const symprec, int const aperiodic_axis) {
     int i, j;
     double niggli_cell[9];
     double smallest_lattice[3][3], inv_lattice[3][3], tmat[3][3];
@@ -962,10 +928,10 @@ static int change_basis_tricli(int tmat_int[3][3],
 /* Monoclinic: choose shortest a, c lattice vectors (|a| < |c|) */
 /* Return 0 if failed */
 static int change_basis_monocli(int tmat_int[3][3],
-                                const double conv_lattice[3][3],
-                                const double primitive_lattice[3][3],
-                                const double symprec,
-                                const int aperiodic_axis_prim) {
+                                double const conv_lattice[3][3],
+                                double const primitive_lattice[3][3],
+                                double const symprec,
+                                int const aperiodic_axis_prim) {
     double smallest_lattice[3][3], inv_lattice[3][3], tmat[3][3];
     int i, aperiodic_axis_conv, unique_axis;
 
@@ -1002,9 +968,9 @@ static int change_basis_monocli(int tmat_int[3][3],
 }
 
 /* Return NULL if failed */
-static Symmetry *get_initial_conventional_symmetry(const Centering centering,
-                                                   const double tmat[3][3],
-                                                   const Symmetry *symmetry) {
+static Symmetry *get_initial_conventional_symmetry(Centering const centering,
+                                                   double const tmat[3][3],
+                                                   Symmetry const *symmetry) {
     Symmetry *conv_symmetry;
 
     debug_print("get_initial_conventional_symmetry\n");
@@ -1024,9 +990,9 @@ static Symmetry *get_initial_conventional_symmetry(const Centering centering,
 /* Return 0 if failed */
 static int match_hall_symbol_db(
     double origin_shift[3], double conv_lattice[3][3],
-    const double (*orig_lattice)[3], const int hall_number,
-    const int pointgroup_number, const Holohedry holohedry,
-    const Centering centering, const Symmetry *symmetry, const double symprec) {
+    double const (*orig_lattice)[3], int const hall_number,
+    int const pointgroup_number, Holohedry const holohedry,
+    Centering const centering, Symmetry const *symmetry, double const symprec) {
     int is_found, num_free_axes;
     SpacegroupType spacegroup_type;
     Symmetry *changed_symmetry;
@@ -1144,9 +1110,9 @@ static int match_hall_symbol_db(
 /* Return 0 if failed */
 static int match_hall_symbol_db_monocli(
     double origin_shift[3], double conv_lattice[3][3],
-    const double (*orig_lattice)[3], const int hall_number,
-    const int group_number, const Centering centering,
-    const Symmetry *conv_symmetry, const double symprec) {
+    double const (*orig_lattice)[3], int const hall_number,
+    int const group_number, Centering const centering,
+    Symmetry const *conv_symmetry, double const symprec) {
     int i, check_norms, i_shortest, is_found_any, j, num_change_of_basis;
     int is_found[36];
     double shortest_norm_sum, norm_sum;
@@ -1260,9 +1226,9 @@ static int match_hall_symbol_db_monocli(
 
 static int match_hall_symbol_db_monocli_in_loop(
     double origin_shift[3], double conv_lattice[3][3], double norms_squared[2],
-    const int change_of_basis_index, const double (*orig_lattice)[3],
-    const int check_norms, const int hall_number, const Centering centering,
-    const Symmetry *conv_symmetry, const double symprec) {
+    int const change_of_basis_index, double const (*orig_lattice)[3],
+    int const check_norms, int const hall_number, Centering const centering,
+    Symmetry const *conv_symmetry, double const symprec) {
     int j, k, l, is_found, retval, unique_axis;
     double vec[2][3];
     double tmat[3][3], change_of_basis[3][3];
@@ -1356,9 +1322,9 @@ static int match_hall_symbol_db_monocli_in_loop(
 /* Return 0 if failed */
 static int match_hall_symbol_db_ortho(
     double origin_shift[3], double conv_lattice[3][3],
-    const double (*orig_lattice)[3], const int hall_number,
-    const Centering centering, const Symmetry *conv_symmetry,
-    const int num_free_axes, const double symprec) {
+    double const (*orig_lattice)[3], int const hall_number,
+    Centering const centering, Symmetry const *conv_symmetry,
+    int const num_free_axes, double const symprec) {
     int i, j;
 
     // For layer, try axis choices abc and ba-c, which preserve the aperiodic
@@ -1403,9 +1369,9 @@ static int match_hall_symbol_db_ortho(
 // @param[in] symprec
 static int match_hall_symbol_db_ortho_in_loop(
     double origin_shift[3], double conv_lattice[3][3],
-    const double (*orig_lattice)[3], const int axis_choice_index,
-    const int hall_number, const Centering centering, const Symmetry *symmetry,
-    const int num_free_axes, const double symprec) {
+    double const (*orig_lattice)[3], int const axis_choice_index,
+    int const hall_number, Centering const centering, Symmetry const *symmetry,
+    int const num_free_axes, double const symprec) {
     int j, k, l, is_found;
     double vec[3], norms[3];
     Centering changed_centering;
@@ -1508,11 +1474,11 @@ static int match_hall_symbol_db_ortho_in_loop(
 
 static int match_hall_symbol_db_cubic(double origin_shift[3],
                                       double conv_lattice[3][3],
-                                      const double (*orig_lattice)[3],
-                                      const int hall_number,
-                                      const Centering centering,
-                                      const Symmetry *conv_symmetry,
-                                      const double symprec) {
+                                      double const (*orig_lattice)[3],
+                                      int const hall_number,
+                                      Centering const centering,
+                                      Symmetry const *conv_symmetry,
+                                      double const symprec) {
     int i;
 
     /* Special treatment for No. 205 (501) is included in this change of */
@@ -1541,9 +1507,9 @@ static int match_hall_symbol_db_cubic(double origin_shift[3],
 
 static int match_hall_symbol_db_cubic_in_loop(
     double origin_shift[3], double conv_lattice[3][3],
-    const double (*orig_lattice)[3], const int i, const int hall_number,
-    const Centering centering, const Symmetry *conv_symmetry,
-    const double symprec) {
+    double const (*orig_lattice)[3], int const i, int const hall_number,
+    Centering const centering, Symmetry const *conv_symmetry,
+    double const symprec) {
     int is_found;
     double changed_lattice[3][3], tmat[3][3], change_of_basis[3][3];
     Symmetry *changed_symmetry;
@@ -1587,10 +1553,10 @@ static int match_hall_symbol_db_cubic_in_loop(
 
 static int match_hall_symbol_db_rhombo(double origin_shift[3],
                                        double conv_lattice[3][3],
-                                       const double (*orig_lattice)[3],
-                                       const int hall_number,
-                                       const Symmetry *conv_symmetry,
-                                       const double symprec) {
+                                       double const (*orig_lattice)[3],
+                                       int const hall_number,
+                                       Symmetry const *conv_symmetry,
+                                       double const symprec) {
     int is_found;
 
     if (hall_number == 433 || hall_number == 436 || hall_number == 444 ||
@@ -1618,9 +1584,9 @@ static int match_hall_symbol_db_rhombo(double origin_shift[3],
 /* HEXA, TETRA, TRICLI and TRIGO but not Rhombohedral a=b=c */
 static int match_hall_symbol_db_others(
     double origin_shift[3], double conv_lattice[3][3],
-    const double (*orig_lattice)[3], const int hall_number,
-    const Centering centering, const Holohedry holohedry,
-    const Symmetry *conv_symmetry, const double symprec) {
+    double const (*orig_lattice)[3], int const hall_number,
+    Centering const centering, Holohedry const holohedry,
+    Symmetry const *conv_symmetry, double const symprec) {
     /* TRICLI: No check. */
     if (holohedry == TRICLI) {
         return hal_match_hall_symbol_db(origin_shift, conv_lattice, hall_number,
@@ -1643,10 +1609,10 @@ static int match_hall_symbol_db_others(
 
 static int match_hall_symbol_db_change_of_basis_loop(
     double origin_shift[3], double conv_lattice[3][3],
-    const double (*orig_lattice)[3], const double (*change_of_basis)[3][3],
-    const int num_change_of_basis, const int hall_number,
-    const Centering centering, const Symmetry *conv_symmetry,
-    const double symprec) {
+    double const (*orig_lattice)[3], double const (*change_of_basis)[3][3],
+    int const num_change_of_basis, int const hall_number,
+    Centering const centering, Symmetry const *conv_symmetry,
+    double const symprec) {
     int i, is_found;
     double changed_lattice[3][3], tmat[3][3];
     Symmetry *changed_symmetry;
@@ -1714,9 +1680,9 @@ static int match_hall_symbol_db_change_of_basis_loop(
 }
 
 /* Return NULL if failed */
-static Symmetry *get_conventional_symmetry(const double tmat[3][3],
-                                           const Centering centering,
-                                           const Symmetry *primitive_sym) {
+static Symmetry *get_conventional_symmetry(double const tmat[3][3],
+                                           Centering const centering,
+                                           Symmetry const *primitive_sym) {
     int i, j, k, multi, size;
     double inv_tmat[3][3], shift[3][3];
     double symmetry_rot_d3[3][3], primitive_sym_rot_d3[3][3];
@@ -1798,7 +1764,7 @@ static Symmetry *get_conventional_symmetry(const double tmat[3][3],
 
 /* Return CENTERING_ERROR if failed */
 static Centering get_centering(double correction_mat[3][3],
-                               const int tmat[3][3], const Laue laue) {
+                               int const tmat[3][3], Laue const laue) {
     int det;
     double trans_corr_mat[3][3];
     Centering centering;
@@ -1864,7 +1830,7 @@ static Centering get_centering(double correction_mat[3][3],
     return centering;
 }
 
-static Centering get_base_center(const int tmat[3][3]) {
+static Centering get_base_center(int const tmat[3][3]) {
     int i;
     Centering centering = PRIMITIVE;
 
@@ -1903,15 +1869,14 @@ static Centering get_base_center(const int tmat[3][3]) {
     }
 
     /* This should not happen. */
-    warning_print("spglib: No centring was found (line %d, %s).\n", __LINE__,
-                  __FILE__);
+    warning_print("spglib: No centring was found.\n");
     return PRIMITIVE;
 
 end:
     return centering;
 }
 
-static int get_centering_shifts(double shift[3][3], const Centering centering) {
+static int get_centering_shifts(double shift[3][3], Centering const centering) {
     int i, j, multi;
 
     multi = 1;
@@ -1976,10 +1941,10 @@ static int get_centering_shifts(double shift[3][3], const Centering centering) {
 // @param[in] lattice
 // @param[in] orig_lattice
 // @param[in] symprec
-static int is_equivalent_lattice(double tmat[3][3], const int mode,
-                                 const double lattice[3][3],
-                                 const double orig_lattice[3][3],
-                                 const double symprec) {
+static int is_equivalent_lattice(double tmat[3][3], int const mode,
+                                 double const lattice[3][3],
+                                 double const orig_lattice[3][3],
+                                 double const symprec) {
     int i, j;
     double inv_lat[3][3], tmat_abs[3][3], metric[3][3], orig_metric[3][3];
     int tmat_int[3][3];
diff --git a/src/spacegroup.h b/src/spacegroup.h
index 193bcba65..fbff9c497 100644
--- a/src/spacegroup.h
+++ b/src/spacegroup.h
@@ -1,36 +1,6 @@
-/* Copyright (C) 2010 Atsushi Togo */
-/* All rights reserved. */
-
-/* This file is part of spglib. */
-
-/* Redistribution and use in source and binary forms, with or without */
-/* modification, are permitted provided that the following conditions */
-/* are met: */
-
-/* * Redistributions of source code must retain the above copyright */
-/*   notice, this list of conditions and the following disclaimer. */
-
-/* * Redistributions in binary form must reproduce the above copyright */
-/*   notice, this list of conditions and the following disclaimer in */
-/*   the documentation and/or other materials provided with the */
-/*   distribution. */
-
-/* * Neither the name of the spglib project nor the names of its */
-/*   contributors may be used to endorse or promote products derived */
-/*   from this software without specific prior written permission. */
-
-/* THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS */
-/* "AS IS" AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT */
-/* LIMITED TO, THE IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS */
-/* FOR A PARTICULAR PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL THE */
-/* COPYRIGHT HOLDER OR CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, */
-/* INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, */
-/* BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; */
-/* LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER */
-/* CAUSED AND ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT */
-/* LIABILITY, OR TORT (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN */
-/* ANY WAY OUT OF THE USE OF THIS SOFTWARE, EVEN IF ADVISED OF THE */
-/* POSSIBILITY OF SUCH DAMAGE. */
+// Copyright (C) 2010 Atsushi Togo
+// This file is part of spglib.
+// SPDX-License-Identifier: BSD-3-Clause
 
 #ifndef __spacegroup_H__
 #define __spacegroup_H__
@@ -66,19 +36,19 @@ typedef enum {
     R_CENTER,
 } Centering;
 
-Spacegroup *spa_search_spacegroup(const Primitive *primitive,
-                                  const int hall_number, const double symprec,
-                                  const double angle_tolerance);
-Spacegroup *spa_search_spacegroup_with_symmetry(const Symmetry *symmetry,
-                                                const double prim_lat[3][3],
-                                                const double symprec);
-Cell *spa_transform_to_primitive(int *mapping_table, const Cell *cell,
-                                 const double trans_mat[3][3],
-                                 const Centering centering,
-                                 const double symprec);
-Cell *spa_transform_from_primitive(const Cell *primitive,
-                                   const Centering centering,
-                                   const double symprec);
-void spa_copy_spacegroup(Spacegroup *dst, const Spacegroup *src);
+Spacegroup *spa_search_spacegroup(Primitive const *primitive,
+                                  int const hall_number, double const symprec,
+                                  double const angle_tolerance);
+Spacegroup *spa_search_spacegroup_with_symmetry(Symmetry const *symmetry,
+                                                double const prim_lat[3][3],
+                                                double const symprec);
+Cell *spa_transform_to_primitive(int *mapping_table, Cell const *cell,
+                                 double const trans_mat[3][3],
+                                 Centering const centering,
+                                 double const symprec);
+Cell *spa_transform_from_primitive(Cell const *primitive,
+                                   Centering const centering,
+                                   double const symprec);
+void spa_copy_spacegroup(Spacegroup *dst, Spacegroup const *src);
 
 #endif
diff --git a/src/spg_database.c b/src/spg_database.c
index 9e80a224b..9a69d949f 100644
--- a/src/spg_database.c
+++ b/src/spg_database.c
@@ -1,43 +1,13 @@
-/* Copyright (C) 2010 Atsushi Togo */
-/* All rights reserved. */
-
-/* This file is part of spglib. */
-
-/* Redistribution and use in source and binary forms, with or without */
-/* modification, are permitted provided that the following conditions */
-/* are met: */
-
-/* * Redistributions of source code must retain the above copyright */
-/*   notice, this list of conditions and the following disclaimer. */
-
-/* * Redistributions in binary form must reproduce the above copyright */
-/*   notice, this list of conditions and the following disclaimer in */
-/*   the documentation and/or other materials provided with the */
-/*   distribution. */
-
-/* * Neither the name of the spglib project nor the names of its */
-/*   contributors may be used to endorse or promote products derived */
-/*   from this software without specific prior written permission. */
-
-/* THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS */
-/* "AS IS" AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT */
-/* LIMITED TO, THE IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS */
-/* FOR A PARTICULAR PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL THE */
-/* COPYRIGHT HOLDER OR CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, */
-/* INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, */
-/* BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; */
-/* LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER */
-/* CAUSED AND ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT */
-/* LIABILITY, OR TORT (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN */
-/* ANY WAY OUT OF THE USE OF THIS SOFTWARE, EVEN IF ADVISED OF THE */
-/* POSSIBILITY OF SUCH DAMAGE. */
+// Copyright (C) 2010 Atsushi Togo
+// This file is part of spglib.
+// SPDX-License-Identifier: BSD-3-Clause
 
 #include "spg_database.h"
 
 #include <stdlib.h>
 
 /* In Hall symbols (3rd column), '=' is used instead of '"'. */
-static const SpacegroupType spacegroup_types[] = {
+static SpacegroupType const spacegroup_types[] = {
     {0, "      ", "                ", "                               ",
      "                   ", "          ", "     ", CENTERING_ERROR,
      0}, /*   0 */
@@ -1103,7 +1073,7 @@ static const SpacegroupType spacegroup_types[] = {
      "I 4_1/a -3 2/d     ", "Ia-3d     ", "     ", BODY, 32}, /* 530 */
 };
 
-static const int symmetry_operations[] = {
+static int const symmetry_operations[] = {
     0,        /* dummy */
     16484,    /*    1 (  1) [ 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0] */
     16484,    /*    2 (  2) [ 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0] */
@@ -9254,7 +9224,7 @@ static const int symmetry_operations[] = {
     5549,     /* 8146 (116) [-1, 1, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0] */
 };
 
-static const int symmetry_operation_index[][2] = {
+static int const symmetry_operation_index[][2] = {
     {0, 0},      /*   0 */
     {1, 1},      /*   1 */
     {2, 2},      /*   2 */
@@ -9788,7 +9758,7 @@ static const int symmetry_operation_index[][2] = {
     {96, 7293},  /* 530 */
 };
 
-static const SpacegroupType layer_group_types[] = {
+static SpacegroupType const layer_group_types[] = {
     {0, "      ", "                ", "                               ",
      "                   ", "          ", "     ", CENTERING_ERROR,
      0}, /*   0 */
@@ -10026,7 +9996,7 @@ static const SpacegroupType layer_group_types[] = {
      "p 6/m m m          ", "p6/mmm    ", "     ", PRIMITIVE, 27}, /* 116 */
 };
 
-static const int layer_symmetry_operation_index[][2] = {
+static int const layer_symmetry_operation_index[][2] = {
     {0, 0},     /*   0 */
     {1, 7389},  /*   1 */
     {2, 7390},  /*   2 */
@@ -10146,9 +10116,9 @@ static const int layer_symmetry_operation_index[][2] = {
     {24, 8123}, /* 116 */
 };
 
-static void replace_equal_char(char symbol[], const int position);
+static void replace_equal_char(char symbol[], int const position);
 
-void spgdb_decode_symmetry(int rot[3][3], double trans[3], const int encoded) {
+void spgdb_decode_symmetry(int rot[3][3], double trans[3], int const encoded) {
     int i, j, r, t, degit;
 
     /* A space group operation is compressed using ternary numerical system for
@@ -10178,7 +10148,7 @@ void spgdb_decode_symmetry(int rot[3][3], double trans[3], const int encoded) {
     }
 }
 
-int spgdb_get_operation(int rot[3][3], double trans[3], const int hall_number) {
+int spgdb_get_operation(int rot[3][3], double trans[3], int const hall_number) {
     spgdb_decode_symmetry(rot, trans, symmetry_operations[hall_number]);
     return 1;
 }
@@ -10186,7 +10156,7 @@ int spgdb_get_operation(int rot[3][3], double trans[3], const int hall_number) {
 /* Use negative hall number to represent layer group. */
 /* databases for layer group is directly added behind its spacegroup
  * counterparts */
-void spgdb_get_operation_index(int indices[2], const int hall_number) {
+void spgdb_get_operation_index(int indices[2], int const hall_number) {
     if (hall_number > 0) {
         indices[0] = symmetry_operation_index[hall_number][0];
         indices[1] = symmetry_operation_index[hall_number][1];
@@ -10197,7 +10167,7 @@ void spgdb_get_operation_index(int indices[2], const int hall_number) {
 }
 
 /* Return NULL if failed */
-Symmetry *spgdb_get_spacegroup_operations(const int hall_number) {
+Symmetry *spgdb_get_spacegroup_operations(int const hall_number) {
     int i;
     int operation_index[2];
     int rot[3][3];
@@ -10227,7 +10197,7 @@ Symmetry *spgdb_get_spacegroup_operations(const int hall_number) {
 }
 
 /* Return spgtype.number = 0 if hall_number is out of range. */
-SpacegroupType spgdb_get_spacegroup_type(const int hall_number) {
+SpacegroupType spgdb_get_spacegroup_type(int const hall_number) {
     int position;
     SpacegroupType spgtype;
 
@@ -10252,7 +10222,7 @@ SpacegroupType spgdb_get_spacegroup_type(const int hall_number) {
     return spgtype;
 }
 
-int spgdb_remove_space(char symbol[], const int num_char) {
+int spgdb_remove_space(char symbol[], int const num_char) {
     int i;
 
     for (i = num_char - 2; i > -1; i--) {
@@ -10265,7 +10235,7 @@ int spgdb_remove_space(char symbol[], const int num_char) {
     return i;
 }
 
-static void replace_equal_char(char symbol[], const int position) {
+static void replace_equal_char(char symbol[], int const position) {
     int i;
 
     for (i = position; i > -1; i--) {
diff --git a/src/spg_database.h b/src/spg_database.h
index d7253439e..1b3ab2e83 100644
--- a/src/spg_database.h
+++ b/src/spg_database.h
@@ -1,36 +1,6 @@
-/* Copyright (C) 2010 Atsushi Togo */
-/* All rights reserved. */
-
-/* This file is part of spglib. */
-
-/* Redistribution and use in source and binary forms, with or without */
-/* modification, are permitted provided that the following conditions */
-/* are met: */
-
-/* * Redistributions of source code must retain the above copyright */
-/*   notice, this list of conditions and the following disclaimer. */
-
-/* * Redistributions in binary form must reproduce the above copyright */
-/*   notice, this list of conditions and the following disclaimer in */
-/*   the documentation and/or other materials provided with the */
-/*   distribution. */
-
-/* * Neither the name of the spglib project nor the names of its */
-/*   contributors may be used to endorse or promote products derived */
-/*   from this software without specific prior written permission. */
-
-/* THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS */
-/* "AS IS" AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT */
-/* LIMITED TO, THE IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS */
-/* FOR A PARTICULAR PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL THE */
-/* COPYRIGHT HOLDER OR CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, */
-/* INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, */
-/* BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; */
-/* LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER */
-/* CAUSED AND ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT */
-/* LIABILITY, OR TORT (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN */
-/* ANY WAY OUT OF THE USE OF THIS SOFTWARE, EVEN IF ADVISED OF THE */
-/* POSSIBILITY OF SUCH DAMAGE. */
+// Copyright (C) 2010 Atsushi Togo
+// This file is part of spglib.
+// SPDX-License-Identifier: BSD-3-Clause
 
 #ifndef __spg_database_H__
 #define __spg_database_H__
@@ -50,11 +20,11 @@ typedef struct {
     int pointgroup_number;
 } SpacegroupType;
 
-void spgdb_decode_symmetry(int rot[3][3], double trans[3], const int encoded);
-int spgdb_get_operation(int rot[3][3], double trans[3], const int hall_number);
-void spgdb_get_operation_index(int indices[2], const int hall_number);
-Symmetry* spgdb_get_spacegroup_operations(const int hall_number);
-SpacegroupType spgdb_get_spacegroup_type(const int hall_number);
-int spgdb_remove_space(char symbol[], const int num_char);
+void spgdb_decode_symmetry(int rot[3][3], double trans[3], int const encoded);
+int spgdb_get_operation(int rot[3][3], double trans[3], int const hall_number);
+void spgdb_get_operation_index(int indices[2], int const hall_number);
+Symmetry* spgdb_get_spacegroup_operations(int const hall_number);
+SpacegroupType spgdb_get_spacegroup_type(int const hall_number);
+int spgdb_remove_space(char symbol[], int const num_char);
 
 #endif
diff --git a/src/spglib.c b/src/spglib.c
index 5c4a629cb..6ee352d03 100644
--- a/src/spglib.c
+++ b/src/spglib.c
@@ -1,36 +1,6 @@
-/* Copyright (C) 2008 Atsushi Togo */
-/* All rights reserved. */
-
-/* This file is part of spglib. */
-
-/* Redistribution and use in source and binary forms, with or without */
-/* modification, are permitted provided that the following conditions */
-/* are met: */
-
-/* * Redistributions of source code must retain the above copyright */
-/*   notice, this list of conditions and the following disclaimer. */
-
-/* * Redistributions in binary form must reproduce the above copyright */
-/*   notice, this list of conditions and the following disclaimer in */
-/*   the documentation and/or other materials provided with the */
-/*   distribution. */
-
-/* * Neither the name of the spglib project nor the names of its */
-/*   contributors may be used to endorse or promote products derived */
-/*   from this software without specific prior written permission. */
-
-/* THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS */
-/* "AS IS" AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT */
-/* LIMITED TO, THE IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS */
-/* FOR A PARTICULAR PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL THE */
-/* COPYRIGHT HOLDER OR CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, */
-/* INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, */
-/* BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; */
-/* LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER */
-/* CAUSED AND ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT */
-/* LIABILITY, OR TORT (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN */
-/* ANY WAY OUT OF THE USE OF THIS SOFTWARE, EVEN IF ADVISED OF THE */
-/* POSSIBILITY OF SUCH DAMAGE. */
+// Copyright (C) 2008 Atsushi Togo
+// This file is part of spglib.
+// SPDX-License-Identifier: BSD-3-Clause
 
 #include "spglib.h"
 
@@ -40,6 +10,7 @@
 #include <string.h>
 
 #include "arithmetic.h"
+#include "base.h"
 #include "cell.h"
 #include "debug.h"
 #include "delaunay.h"
@@ -62,15 +33,15 @@
 // Windows does not support _Thread_local. Use appropriate aliases
 // Reference: https://stackoverflow.com/a/18298965
 #ifndef thread_local
-#if __STDC_VERSION__ >= 201112 && !defined __STDC_NO_THREADS__
-#define thread_local _Thread_local
-#elif defined _MSC_VER
-#define thread_local __declspec(thread)
-#elif defined __GNUC__
-#define thread_local __thread
-#else
-#error "Cannot define thread_local"
-#endif
+    #if __STDC_VERSION__ >= 201112 && !defined __STDC_NO_THREADS__
+        #define thread_local _Thread_local
+    #elif defined _MSC_VER
+        #define thread_local __declspec(thread)
+    #elif defined __GNUC__
+        #define thread_local __thread
+    #else
+        #error "Cannot define thread_local"
+    #endif
 #endif
 
 /*-------*/
@@ -100,100 +71,100 @@ static SpglibErrorMessage spglib_error_message[] = {
 /*---------*/
 /* general */
 /*---------*/
-static SpglibDataset *get_dataset(const double lattice[3][3],
-                                  const double position[][3], const int types[],
-                                  const int num_atom, const int hall_number,
-                                  const double symprec,
-                                  const double angle_tolerance);
+static SpglibDataset *get_dataset(double const lattice[3][3],
+                                  double const position[][3], int const types[],
+                                  int const num_atom, int const hall_number,
+                                  double const symprec,
+                                  double const angle_tolerance);
 static SpglibDataset *get_layer_dataset(
-    const double lattice[3][3], const double position[][3], const int types[],
-    const int num_atom, const int aperiodic_axis, const int hall_number,
-    const double symprec, const double angle_tolerance);
+    double const lattice[3][3], double const position[][3], int const types[],
+    int const num_atom, int const aperiodic_axis, int const hall_number,
+    double const symprec, double const angle_tolerance);
 static SpglibMagneticDataset *get_magnetic_dataset(
-    const double lattice[3][3], const double position[][3], const int types[],
-    const double *tensors, const int tensor_rank, const int num_atom,
-    const int is_axial, const double symprec, const double angle_tolerance,
-    const double mag_symprec);
+    double const lattice[3][3], double const position[][3], int const types[],
+    double const *tensors, int const tensor_rank, int const num_atom,
+    int const is_axial, double const symprec, double const angle_tolerance,
+    double const mag_symprec);
 static SpglibDataset *init_dataset(void);
 static SpglibMagneticDataset *init_magnetic_dataset(void);
-static int set_dataset(SpglibDataset *dataset, const Cell *cell,
-                       const Primitive *primitive, const Spacegroup *spacegroup,
+static int set_dataset(SpglibDataset *dataset, Cell const *cell,
+                       Primitive const *primitive, Spacegroup const *spacegroup,
                        ExactStructure *exstr);
 static int set_magnetic_dataset(SpglibMagneticDataset *dataset,
-                                const int num_atoms, const Cell *cell_std,
-                                const MagneticSymmetry *magnetic_symmetry,
-                                const MagneticDataset *msgdata,
-                                const int *equivalent_atoms,
-                                const double primitive_lattice[3][3]);
+                                int const num_atoms, Cell const *cell_std,
+                                MagneticSymmetry const *magnetic_symmetry,
+                                MagneticDataset const *msgdata,
+                                int const *equivalent_atoms,
+                                double const primitive_lattice[3][3]);
 static int get_symmetry_from_dataset(
-    int rotation[][3][3], double translation[][3], const int max_size,
-    const double lattice[3][3], const double position[][3], const int types[],
-    const int num_atom, const double symprec, const double angle_tolerance);
+    int rotation[][3][3], double translation[][3], int const max_size,
+    double const lattice[3][3], double const position[][3], int const types[],
+    int const num_atom, double const symprec, double const angle_tolerance);
 static MagneticSymmetry *get_symmetry_with_site_tensors(
     int equivalent_atoms[], int **permutations, double primitive_lattice[3][3],
-    const Cell *cell, const int with_time_reversal, const int is_axial,
-    const double symprec, const double angle_tolerance,
-    const double mag_symprec);
-static int get_multiplicity(const double lattice[3][3],
-                            const double position[][3], const int types[],
-                            const int num_atom, const double symprec,
-                            const double angle_tolerance);
+    Cell const *cell, int const with_time_reversal, int const is_axial,
+    double const symprec, double const angle_tolerance,
+    double const mag_symprec);
+static int get_multiplicity(double const lattice[3][3],
+                            double const position[][3], int const types[],
+                            int const num_atom, double const symprec,
+                            double const angle_tolerance);
 static int standardize_primitive(double lattice[3][3], double position[][3],
-                                 int types[], const int num_atom,
-                                 const double symprec,
-                                 const double angle_tolerance);
+                                 int types[], int const num_atom,
+                                 double const symprec,
+                                 double const angle_tolerance);
 static int standardize_cell(double lattice[3][3], double position[][3],
-                            int types[], const int num_atom,
-                            const int num_array_size, const double symprec,
-                            const double angle_tolerance);
+                            int types[], int const num_atom,
+                            int const num_array_size, double const symprec,
+                            double const angle_tolerance);
 static int get_standardized_cell(double lattice[3][3], double position[][3],
-                                 int types[], const int num_atom,
-                                 const int num_array_size,
-                                 const int to_primitive, const double symprec,
-                                 const double angle_tolerance);
+                                 int types[], int const num_atom,
+                                 int const num_array_size,
+                                 int const to_primitive, double const symprec,
+                                 double const angle_tolerance);
 static Centering get_centering(int hall_number);
 static void set_cell(double lattice[3][3], double position[][3], int types[],
                      Cell *cell);
-static int get_international(char symbol[11], const double lattice[3][3],
-                             const double position[][3], const int types[],
-                             const int num_atom, const double symprec,
-                             const double angle_tolerance);
-static int get_schoenflies(char symbol[7], const double lattice[3][3],
-                           const double position[][3], const int types[],
-                           const int num_atom, const double symprec,
-                           const double angle_tolerance);
-static SpglibSpacegroupType get_spacegroup_type(const int hall_number);
-static int get_hall_number_from_symmetry(const int rotation[][3][3],
-                                         const double translation[][3],
-                                         const int num_operations,
-                                         const double lattice[3][3],
-                                         const int transform_lattice_by_tmat,
-                                         const double symprec);
+static int get_international(char symbol[11], double const lattice[3][3],
+                             double const position[][3], int const types[],
+                             int const num_atom, double const symprec,
+                             double const angle_tolerance);
+static int get_schoenflies(char symbol[7], double const lattice[3][3],
+                           double const position[][3], int const types[],
+                           int const num_atom, double const symprec,
+                           double const angle_tolerance);
+static SpglibSpacegroupType get_spacegroup_type(int const hall_number);
+static int get_hall_number_from_symmetry(int const rotation[][3][3],
+                                         double const translation[][3],
+                                         int const num_operations,
+                                         double const lattice[3][3],
+                                         int const transform_lattice_by_tmat,
+                                         double const symprec);
 
 /*---------*/
 /* kpoints */
 /*---------*/
 static int get_ir_reciprocal_mesh(int grid_address[][3], int ir_mapping_table[],
-                                  const int mesh[3], const int is_shift[3],
-                                  const int is_time_reversal,
-                                  const double lattice[3][3],
-                                  const double position[][3], const int types[],
-                                  const int num_atom, const double symprec,
-                                  const double angle_tolerance);
+                                  int const mesh[3], int const is_shift[3],
+                                  int const is_time_reversal,
+                                  double const lattice[3][3],
+                                  double const position[][3], int const types[],
+                                  int const num_atom, double const symprec,
+                                  double const angle_tolerance);
 static size_t get_dense_ir_reciprocal_mesh(
-    int grid_address[][3], size_t ir_mapping_table[], const int mesh[3],
-    const int is_shift[3], const int is_time_reversal,
-    const double lattice[3][3], const double position[][3], const int types[],
-    const size_t num_atom, const double symprec, const double angle_tolerance);
+    int grid_address[][3], size_t ir_mapping_table[], int const mesh[3],
+    int const is_shift[3], int const is_time_reversal,
+    double const lattice[3][3], double const position[][3], int const types[],
+    size_t const num_atom, double const symprec, double const angle_tolerance);
 
 static int get_stabilized_reciprocal_mesh(
-    int grid_address[][3], int ir_mapping_table[], const int mesh[3],
-    const int is_shift[3], const int is_time_reversal, const int num_rot,
-    const int rotations[][3][3], const size_t num_q, const double qpoints[][3]);
+    int grid_address[][3], int ir_mapping_table[], int const mesh[3],
+    int const is_shift[3], int const is_time_reversal, int const num_rot,
+    int const rotations[][3][3], size_t const num_q, double const qpoints[][3]);
 static size_t get_dense_stabilized_reciprocal_mesh(
-    int grid_address[][3], size_t ir_mapping_table[], const int mesh[3],
-    const int is_shift[3], const int is_time_reversal, const size_t num_rot,
-    const int rotations[][3][3], const size_t num_q, const double qpoints[][3]);
+    int grid_address[][3], size_t ir_mapping_table[], int const mesh[3],
+    int const is_shift[3], int const is_time_reversal, size_t const num_rot,
+    int const rotations[][3][3], size_t const num_q, double const qpoints[][3]);
 
 /*========*/
 /* global */
@@ -202,32 +173,32 @@ static size_t get_dense_stabilized_reciprocal_mesh(
 /*-----------------------------------------*/
 /* Version: spglib-[major].[minor].[micro] */
 /*-----------------------------------------*/
-const char *spg_get_version() {
+char const *spg_get_version(void) {
     spglib_error_code = SPGLIB_SUCCESS;
     return SPGLIB_VERSION;
 }
 
-const char *spg_get_version_full() {
+char const *spg_get_version_full(void) {
     spglib_error_code = SPGLIB_SUCCESS;
     return SPGLIB_VERSION_FULL;
 }
 
-const char *spg_get_commit() {
+char const *spg_get_commit(void) {
     spglib_error_code = SPGLIB_SUCCESS;
     return SPGLIB_COMMIT;
 }
 
-int spg_get_major_version() {
+int spg_get_major_version(void) {
     spglib_error_code = SPGLIB_SUCCESS;
     return SPGLIB_MAJOR_VERSION;
 }
 
-int spg_get_minor_version() {
+int spg_get_minor_version(void) {
     spglib_error_code = SPGLIB_SUCCESS;
     return SPGLIB_MINOR_VERSION;
 }
 
-int spg_get_micro_version() {
+int spg_get_micro_version(void) {
     spglib_error_code = SPGLIB_SUCCESS;
     return SPGLIB_MICRO_VERSION;
 }
@@ -236,7 +207,9 @@ int spg_get_micro_version() {
 /* error */
 /*-------*/
 SpglibError spg_get_error_code(void) { return spglib_error_code; }
-void spg_set_error_code(SpglibError err) { spglib_error_code = err; }
+SPG_API_TEST void spg_set_error_code(SpglibError err) {
+    spglib_error_code = err;
+}
 
 char *spg_get_error_message(SpglibError error) {
     int i;
@@ -258,61 +231,61 @@ char *spg_get_error_message(SpglibError error) {
 /* general */
 /*---------*/
 /* Return NULL if failed */
-SpglibDataset *spg_get_dataset(const double lattice[3][3],
-                               const double position[][3], const int types[],
-                               const int num_atom, const double symprec) {
+SpglibDataset *spg_get_dataset(double const lattice[3][3],
+                               double const position[][3], int const types[],
+                               int const num_atom, double const symprec) {
     return get_dataset(lattice, position, types, num_atom, 0, symprec, -1.0);
 }
 
-SpglibDataset *spg_get_layer_dataset(const double lattice[3][3],
-                                     const double position[][3],
-                                     const int types[], const int num_atom,
-                                     const int aperiodic_axis,
-                                     const double symprec) {
+SpglibDataset *spg_get_layer_dataset(double const lattice[3][3],
+                                     double const position[][3],
+                                     int const types[], int const num_atom,
+                                     int const aperiodic_axis,
+                                     double const symprec) {
     return get_layer_dataset(lattice, position, types, num_atom, aperiodic_axis,
                              0, symprec, -1.0);
 }
 
 SpglibMagneticDataset *spg_get_magnetic_dataset(
-    const double lattice[3][3], const double position[][3], const int types[],
-    const double *tensors, const int tensor_rank, const int num_atom,
-    const int is_axial, const double symprec) {
+    double const lattice[3][3], double const position[][3], int const types[],
+    double const *tensors, int const tensor_rank, int const num_atom,
+    int const is_axial, double const symprec) {
     return get_magnetic_dataset(lattice, position, types, tensors, tensor_rank,
                                 num_atom, is_axial, symprec, -1.0, -1.0);
 }
 
 SpglibMagneticDataset *spgms_get_magnetic_dataset(
-    const double lattice[3][3], const double position[][3], const int types[],
-    const double *tensors, const int tensor_rank, const int num_atom,
-    const int is_axial, const double symprec, const double angle_tolerance,
-    const double mag_symprec) {
+    double const lattice[3][3], double const position[][3], int const types[],
+    double const *tensors, int const tensor_rank, int const num_atom,
+    int const is_axial, double const symprec, double const angle_tolerance,
+    double const mag_symprec) {
     return get_magnetic_dataset(lattice, position, types, tensors, tensor_rank,
                                 num_atom, is_axial, symprec, angle_tolerance,
                                 mag_symprec);
 }
 
 /* Return NULL if failed */
-SpglibDataset *spgat_get_dataset(const double lattice[3][3],
-                                 const double position[][3], const int types[],
-                                 const int num_atom, const double symprec,
-                                 const double angle_tolerance) {
+SpglibDataset *spgat_get_dataset(double const lattice[3][3],
+                                 double const position[][3], int const types[],
+                                 int const num_atom, double const symprec,
+                                 double const angle_tolerance) {
     return get_dataset(lattice, position, types, num_atom, 0, symprec,
                        angle_tolerance);
 }
 
 /* Return NULL if failed */
 SpglibDataset *spg_get_dataset_with_hall_number(
-    const double lattice[3][3], const double position[][3], const int types[],
-    const int num_atom, const int hall_number, const double symprec) {
+    double const lattice[3][3], double const position[][3], int const types[],
+    int const num_atom, int const hall_number, double const symprec) {
     return get_dataset(lattice, position, types, num_atom, hall_number, symprec,
                        -1.0);
 }
 
 /* Return NULL if failed */
 SpglibDataset *spgat_get_dataset_with_hall_number(
-    const double lattice[3][3], const double position[][3], const int types[],
-    const int num_atom, const int hall_number, const double symprec,
-    const double angle_tolerance) {
+    double const lattice[3][3], double const position[][3], int const types[],
+    int const num_atom, int const hall_number, double const symprec,
+    double const angle_tolerance) {
     return get_dataset(lattice, position, types, num_atom, hall_number, symprec,
                        angle_tolerance);
 }
@@ -393,19 +366,19 @@ void spg_free_magnetic_dataset(SpglibMagneticDataset *dataset) {
 
 /* Return 0 if failed */
 int spg_get_symmetry(int rotation[][3][3], double translation[][3],
-                     const int max_size, const double lattice[3][3],
-                     const double position[][3], const int types[],
-                     const int num_atom, const double symprec) {
+                     int const max_size, double const lattice[3][3],
+                     double const position[][3], int const types[],
+                     int const num_atom, double const symprec) {
     return get_symmetry_from_dataset(rotation, translation, max_size, lattice,
                                      position, types, num_atom, symprec, -1.0);
 }
 
 /* Return 0 if failed */
 int spgat_get_symmetry(int rotation[][3][3], double translation[][3],
-                       const int max_size, const double lattice[3][3],
-                       const double position[][3], const int types[],
-                       const int num_atom, const double symprec,
-                       const double angle_tolerance) {
+                       int const max_size, double const lattice[3][3],
+                       double const position[][3], int const types[],
+                       int const num_atom, double const symprec,
+                       double const angle_tolerance) {
     return get_symmetry_from_dataset(rotation, translation, max_size, lattice,
                                      position, types, num_atom, symprec,
                                      angle_tolerance);
@@ -414,9 +387,9 @@ int spgat_get_symmetry(int rotation[][3][3], double translation[][3],
 /* Return 0 if failed */
 int spg_get_symmetry_with_collinear_spin(
     int rotation[][3][3], double translation[][3], int equivalent_atoms[],
-    const int max_size, const double lattice[3][3], const double position[][3],
-    const int types[], const double spins[], const int num_atom,
-    const double symprec) {
+    int const max_size, double const lattice[3][3], double const position[][3],
+    int const types[], double const spins[], int const num_atom,
+    double const symprec) {
     return spgms_get_symmetry_with_collinear_spin(
         rotation, translation, equivalent_atoms, max_size, lattice, position,
         types, spins, num_atom, symprec, -1.0, -1.0);
@@ -425,9 +398,9 @@ int spg_get_symmetry_with_collinear_spin(
 /* Return 0 if failed */
 int spgat_get_symmetry_with_collinear_spin(
     int rotation[][3][3], double translation[][3], int equivalent_atoms[],
-    const int max_size, const double lattice[3][3], const double position[][3],
-    const int types[], const double spins[], const int num_atom,
-    const double symprec, const double angle_tolerance) {
+    int const max_size, double const lattice[3][3], double const position[][3],
+    int const types[], double const spins[], int const num_atom,
+    double const symprec, double const angle_tolerance) {
     return spgms_get_symmetry_with_collinear_spin(
         rotation, translation, equivalent_atoms, max_size, lattice, position,
         types, spins, num_atom, symprec, angle_tolerance, -1.0);
@@ -435,16 +408,16 @@ int spgat_get_symmetry_with_collinear_spin(
 
 int spgms_get_symmetry_with_collinear_spin(
     int rotation[][3][3], double translation[][3], int equivalent_atoms[],
-    const int max_size, const double lattice[3][3], const double position[][3],
-    const int types[], const double spins[], const int num_atom,
-    const double symprec, const double angle_tolerance,
-    const double mag_symprec) {
+    int const max_size, double const lattice[3][3], double const position[][3],
+    int const types[], double const spins[], int const num_atom,
+    double const symprec, double const angle_tolerance,
+    double const mag_symprec) {
     int succeeded;
     double primitive_lattice[3][3];
     int *spin_flips;
 
     if ((spin_flips = (int *)malloc(sizeof(int) * max_size)) == NULL) {
-        warning_print("spglib: Memory could not be allocated.");
+        warning_memory("spin_flips");
         return 0;
     }
 
@@ -464,10 +437,10 @@ int spgms_get_symmetry_with_collinear_spin(
 /* Need to get rotation and translation before calling this function. */
 int spg_get_symmetry_with_site_tensors(
     int rotation[][3][3], double translation[][3], int equivalent_atoms[],
-    double primitive_lattice[3][3], int *spin_flips, const int max_size,
-    const double lattice[3][3], const double position[][3], const int types[],
-    const double *tensors, const int tensor_rank, const int num_atom,
-    const int with_time_reversal, const int is_axial, const double symprec) {
+    double primitive_lattice[3][3], int *spin_flips, int const max_size,
+    double const lattice[3][3], double const position[][3], int const types[],
+    double const *tensors, int const tensor_rank, int const num_atom,
+    int const with_time_reversal, int const is_axial, double const symprec) {
     return spgms_get_symmetry_with_site_tensors(
         rotation, translation, equivalent_atoms, primitive_lattice, spin_flips,
         max_size, lattice, position, types, tensors, tensor_rank, num_atom,
@@ -477,11 +450,11 @@ int spg_get_symmetry_with_site_tensors(
 /* Return 0 if failed */
 int spgat_get_symmetry_with_site_tensors(
     int rotation[][3][3], double translation[][3], int equivalent_atoms[],
-    double primitive_lattice[3][3], int *spin_flips, const int max_size,
-    const double lattice[3][3], const double position[][3], const int types[],
-    const double *tensors, const int tensor_rank, const int num_atom,
-    const int with_time_reversal, const int is_axial, const double symprec,
-    const double angle_tolerance) {
+    double primitive_lattice[3][3], int *spin_flips, int const max_size,
+    double const lattice[3][3], double const position[][3], int const types[],
+    double const *tensors, int const tensor_rank, int const num_atom,
+    int const with_time_reversal, int const is_axial, double const symprec,
+    double const angle_tolerance) {
     return spgms_get_symmetry_with_site_tensors(
         rotation, translation, equivalent_atoms, primitive_lattice, spin_flips,
         max_size, lattice, position, types, tensors, tensor_rank, num_atom,
@@ -491,11 +464,11 @@ int spgat_get_symmetry_with_site_tensors(
 /* Return 0 if failed */
 int spgms_get_symmetry_with_site_tensors(
     int rotation[][3][3], double translation[][3], int equivalent_atoms[],
-    double primitive_lattice[3][3], int *spin_flips, const int max_size,
-    const double lattice[3][3], const double position[][3], const int types[],
-    const double *tensors, const int tensor_rank, const int num_atom,
-    const int with_time_reversal, const int is_axial, const double symprec,
-    const double angle_tolerance, const double mag_symprec) {
+    double primitive_lattice[3][3], int *spin_flips, int const max_size,
+    double const lattice[3][3], double const position[][3], int const types[],
+    double const *tensors, int const tensor_rank, int const num_atom,
+    int const with_time_reversal, int const is_axial, double const symprec,
+    double const angle_tolerance, double const mag_symprec) {
     int i, size;
     MagneticSymmetry *magnetic_symmetry;
     int *permutations;
@@ -548,10 +521,10 @@ int spgms_get_symmetry_with_site_tensors(
 }
 
 /* Deprecated at v2.0 */
-int spg_get_hall_number_from_symmetry(const int rotation[][3][3],
-                                      const double translation[][3],
-                                      const int num_operations,
-                                      const double symprec) {
+int spg_get_hall_number_from_symmetry(int const rotation[][3][3],
+                                      double const translation[][3],
+                                      int const num_operations,
+                                      double const symprec) {
     int hall_number;
     double lattice[3][3] = {{1, 0, 0}, {0, 1, 0}, {0, 0, 1}};
 
@@ -568,9 +541,9 @@ int spg_get_hall_number_from_symmetry(const int rotation[][3][3],
 }
 
 SpglibSpacegroupType spg_get_spacegroup_type_from_symmetry(
-    const int rotation[][3][3], const double translation[][3],
-    const int num_operations, const double lattice[3][3],
-    const double symprec) {
+    int const rotation[][3][3], double const translation[][3],
+    int const num_operations, double const lattice[3][3],
+    double const symprec) {
     int hall_number;
     SpglibSpacegroupType spglibtype;
 
@@ -592,9 +565,9 @@ SpglibSpacegroupType spg_get_spacegroup_type_from_symmetry(
 }
 
 SpglibMagneticSpacegroupType spg_get_magnetic_spacegroup_type_from_symmetry(
-    const int rotations[][3][3], const double translations[][3],
-    const int *time_reversals, const int num_operations,
-    const double lattice[3][3], const double symprec) {
+    int const rotations[][3][3], double const translations[][3],
+    int const *time_reversals, int const num_operations,
+    double const lattice[3][3], double const symprec) {
     int i;
     MagneticSymmetry *magnetic_symmetry;
     MagneticDataset *msgdata;
@@ -645,58 +618,58 @@ SpglibMagneticSpacegroupType spg_get_magnetic_spacegroup_type_from_symmetry(
 }
 
 /* Return 0 if failed */
-int spg_get_multiplicity(const double lattice[3][3], const double position[][3],
-                         const int types[], const int num_atom,
-                         const double symprec) {
+int spg_get_multiplicity(double const lattice[3][3], double const position[][3],
+                         int const types[], int const num_atom,
+                         double const symprec) {
     return get_multiplicity(lattice, position, types, num_atom, symprec, -1.0);
 }
 
 /* Return 0 if failed */
-int spgat_get_multiplicity(const double lattice[3][3],
-                           const double position[][3], const int types[],
-                           const int num_atom, const double symprec,
-                           const double angle_tolerance) {
+int spgat_get_multiplicity(double const lattice[3][3],
+                           double const position[][3], int const types[],
+                           int const num_atom, double const symprec,
+                           double const angle_tolerance) {
     return get_multiplicity(lattice, position, types, num_atom, symprec,
                             angle_tolerance);
 }
 
 /* Return 0 if failed */
-int spg_get_international(char symbol[11], const double lattice[3][3],
-                          const double position[][3], const int types[],
-                          const int num_atom, const double symprec) {
+int spg_get_international(char symbol[11], double const lattice[3][3],
+                          double const position[][3], int const types[],
+                          int const num_atom, double const symprec) {
     return get_international(symbol, lattice, position, types, num_atom,
                              symprec, -1.0);
 }
 
 /* Return 0 if failed */
-int spgat_get_international(char symbol[11], const double lattice[3][3],
-                            const double position[][3], const int types[],
-                            const int num_atom, const double symprec,
-                            const double angle_tolerance) {
+int spgat_get_international(char symbol[11], double const lattice[3][3],
+                            double const position[][3], int const types[],
+                            int const num_atom, double const symprec,
+                            double const angle_tolerance) {
     return get_international(symbol, lattice, position, types, num_atom,
                              symprec, angle_tolerance);
 }
 
 /* Return 0 if failed */
-int spg_get_schoenflies(char symbol[7], const double lattice[3][3],
-                        const double position[][3], const int types[],
-                        const int num_atom, const double symprec) {
+int spg_get_schoenflies(char symbol[7], double const lattice[3][3],
+                        double const position[][3], int const types[],
+                        int const num_atom, double const symprec) {
     return get_schoenflies(symbol, lattice, position, types, num_atom, symprec,
                            -1.0);
 }
 
 /* Return 0 if failed */
-int spgat_get_schoenflies(char symbol[7], const double lattice[3][3],
-                          const double position[][3], const int types[],
-                          const int num_atom, const double symprec,
-                          const double angle_tolerance) {
+int spgat_get_schoenflies(char symbol[7], double const lattice[3][3],
+                          double const position[][3], int const types[],
+                          int const num_atom, double const symprec,
+                          double const angle_tolerance) {
     return get_schoenflies(symbol, lattice, position, types, num_atom, symprec,
                            angle_tolerance);
 }
 
 /* Return 0 if failed */
 int spg_get_pointgroup(char symbol[6], int transform_mat[3][3],
-                       const int rotations[][3][3], const int num_rotations) {
+                       int const rotations[][3][3], int const num_rotations) {
     Pointgroup pointgroup;
 
     pointgroup = ptg_get_transformation_matrix(
@@ -716,7 +689,7 @@ int spg_get_pointgroup(char symbol[6], int transform_mat[3][3],
 /* Return 0 if failed */
 int spg_get_symmetry_from_database(int rotations[192][3][3],
                                    double translations[192][3],
-                                   const int hall_number) {
+                                   int const hall_number) {
     int i, size;
     Symmetry *symmetry;
 
@@ -747,8 +720,8 @@ int spg_get_symmetry_from_database(int rotations[192][3][3],
 int spg_get_magnetic_symmetry_from_database(int rotations[384][3][3],
                                             double translations[384][3],
                                             int time_reversals[384],
-                                            const int uni_number,
-                                            const int hall_number) {
+                                            int const uni_number,
+                                            int const hall_number) {
     int i, size;
     MagneticSymmetry *symmetry;
 
@@ -775,7 +748,7 @@ int spg_get_magnetic_symmetry_from_database(int rotations[384][3][3],
 }
 
 /* Return spglibtype.number = 0 if failed */
-SpglibSpacegroupType spg_get_spacegroup_type(const int hall_number) {
+SpglibSpacegroupType spg_get_spacegroup_type(int const hall_number) {
     SpglibSpacegroupType spglibtype;
     spglibtype = get_spacegroup_type(hall_number);
     if (0 < hall_number && hall_number < 531) {
@@ -788,7 +761,7 @@ SpglibSpacegroupType spg_get_spacegroup_type(const int hall_number) {
 }
 
 SpglibMagneticSpacegroupType spg_get_magnetic_spacegroup_type(
-    const int uni_number) {
+    int const uni_number) {
     SpglibMagneticSpacegroupType spglibtype;
     MagneticSpacegroupType msgtype;
 
@@ -820,18 +793,18 @@ SpglibMagneticSpacegroupType spg_get_magnetic_spacegroup_type(
 
 /* Return 0 if failed */
 int spg_standardize_cell(double lattice[3][3], double position[][3],
-                         int types[], const int num_atom,
-                         const int to_primitive, const int no_idealize,
-                         const double symprec) {
+                         int types[], int const num_atom,
+                         int const to_primitive, int const no_idealize,
+                         double const symprec) {
     return spgat_standardize_cell(lattice, position, types, num_atom,
                                   to_primitive, no_idealize, symprec, -1.0);
 }
 
 /* Return 0 if failed */
 int spgat_standardize_cell(double lattice[3][3], double position[][3],
-                           int types[], const int num_atom,
-                           const int to_primitive, const int no_idealize,
-                           const double symprec, const double angle_tolerance) {
+                           int types[], int const num_atom,
+                           int const to_primitive, int const no_idealize,
+                           double const symprec, double const angle_tolerance) {
     if (to_primitive) {
         if (no_idealize) {
             return get_standardized_cell(lattice, position, types, num_atom, 0,
@@ -853,35 +826,35 @@ int spgat_standardize_cell(double lattice[3][3], double position[][3],
 
 /* Return 0 if failed */
 int spg_find_primitive(double lattice[3][3], double position[][3], int types[],
-                       const int num_atom, const double symprec) {
+                       int const num_atom, double const symprec) {
     return standardize_primitive(lattice, position, types, num_atom, symprec,
                                  -1.0);
 }
 
 /* Return 0 if failed */
 int spgat_find_primitive(double lattice[3][3], double position[][3],
-                         int types[], const int num_atom, const double symprec,
-                         const double angle_tolerance) {
+                         int types[], int const num_atom, double const symprec,
+                         double const angle_tolerance) {
     return standardize_primitive(lattice, position, types, num_atom, symprec,
                                  angle_tolerance);
 }
 
 /* Return 0 if failed */
 int spg_refine_cell(double lattice[3][3], double position[][3], int types[],
-                    const int num_atom, const double symprec) {
+                    int const num_atom, double const symprec) {
     return standardize_cell(lattice, position, types, num_atom, 0, symprec,
                             -1.0);
 }
 
 /* Return 0 if failed */
 int spgat_refine_cell(double lattice[3][3], double position[][3], int types[],
-                      const int num_atom, const double symprec,
-                      const double angle_tolerance) {
+                      int const num_atom, double const symprec,
+                      double const angle_tolerance) {
     return standardize_cell(lattice, position, types, num_atom, 0, symprec,
                             angle_tolerance);
 }
 
-int spg_delaunay_reduce(double lattice[3][3], const double symprec) {
+int spg_delaunay_reduce(double lattice[3][3], double const symprec) {
     int i, j, succeeded;
     double red_lattice[3][3];
 
@@ -904,8 +877,8 @@ int spg_delaunay_reduce(double lattice[3][3], const double symprec) {
 /*---------*/
 /* kpoints */
 /*---------*/
-int spg_get_grid_point_from_address(const int grid_address[3],
-                                    const int mesh[3]) {
+int spg_get_grid_point_from_address(int const grid_address[3],
+                                    int const mesh[3]) {
     int address_double[3];
     int is_shift[3];
 
@@ -917,8 +890,8 @@ int spg_get_grid_point_from_address(const int grid_address[3],
     return kgd_get_grid_point_double_mesh(address_double, mesh);
 }
 
-size_t spg_get_dense_grid_point_from_address(const int grid_address[3],
-                                             const int mesh[3]) {
+size_t spg_get_dense_grid_point_from_address(int const grid_address[3],
+                                             int const mesh[3]) {
     int address_double[3];
     int is_shift[3];
 
@@ -931,74 +904,74 @@ size_t spg_get_dense_grid_point_from_address(const int grid_address[3],
 }
 
 int spg_get_ir_reciprocal_mesh(int grid_address[][3], int ir_mapping_table[],
-                               const int mesh[3], const int is_shift[3],
-                               const int is_time_reversal,
-                               const double lattice[3][3],
-                               const double position[][3], const int types[],
-                               const int num_atom, const double symprec) {
+                               int const mesh[3], int const is_shift[3],
+                               int const is_time_reversal,
+                               double const lattice[3][3],
+                               double const position[][3], int const types[],
+                               int const num_atom, double const symprec) {
     return get_ir_reciprocal_mesh(grid_address, ir_mapping_table, mesh,
                                   is_shift, is_time_reversal, lattice, position,
                                   types, num_atom, symprec, -1.0);
 }
 
 size_t spg_get_dense_ir_reciprocal_mesh(
-    int grid_address[][3], size_t ir_mapping_table[], const int mesh[3],
-    const int is_shift[3], const int is_time_reversal,
-    const double lattice[3][3], const double position[][3], const int types[],
-    const int num_atom, const double symprec) {
+    int grid_address[][3], size_t ir_mapping_table[], int const mesh[3],
+    int const is_shift[3], int const is_time_reversal,
+    double const lattice[3][3], double const position[][3], int const types[],
+    int const num_atom, double const symprec) {
     return get_dense_ir_reciprocal_mesh(
         grid_address, ir_mapping_table, mesh, is_shift, is_time_reversal,
         lattice, position, types, num_atom, symprec, -1.0);
 }
 
 int spg_get_stabilized_reciprocal_mesh(
-    int grid_address[][3], int ir_mapping_table[], const int mesh[3],
-    const int is_shift[3], const int is_time_reversal, const int num_rot,
-    const int rotations[][3][3], const int num_q, const double qpoints[][3]) {
+    int grid_address[][3], int ir_mapping_table[], int const mesh[3],
+    int const is_shift[3], int const is_time_reversal, int const num_rot,
+    int const rotations[][3][3], int const num_q, double const qpoints[][3]) {
     return get_stabilized_reciprocal_mesh(grid_address, ir_mapping_table, mesh,
                                           is_shift, is_time_reversal, num_rot,
                                           rotations, num_q, qpoints);
 }
 
 size_t spg_get_dense_stabilized_reciprocal_mesh(
-    int grid_address[][3], size_t ir_mapping_table[], const int mesh[3],
-    const int is_shift[3], const int is_time_reversal, const int num_rot,
-    const int rotations[][3][3], const int num_q, const double qpoints[][3]) {
+    int grid_address[][3], size_t ir_mapping_table[], int const mesh[3],
+    int const is_shift[3], int const is_time_reversal, int const num_rot,
+    int const rotations[][3][3], int const num_q, double const qpoints[][3]) {
     return get_dense_stabilized_reciprocal_mesh(
         grid_address, ir_mapping_table, mesh, is_shift, is_time_reversal,
         num_rot, rotations, num_q, qpoints);
 }
 
 void spg_get_dense_grid_points_by_rotations(size_t rot_grid_points[],
-                                            const int address_orig[3],
-                                            const int num_rot,
-                                            const int rot_reciprocal[][3][3],
-                                            const int mesh[3],
-                                            const int is_shift[3]) {
+                                            int const address_orig[3],
+                                            int const num_rot,
+                                            int const rot_reciprocal[][3][3],
+                                            int const mesh[3],
+                                            int const is_shift[3]) {
     kpt_get_dense_grid_points_by_rotations(
         rot_grid_points, address_orig, rot_reciprocal, num_rot, mesh, is_shift);
 }
 
 void spg_get_dense_BZ_grid_points_by_rotations(
-    size_t rot_grid_points[], const int address_orig[3], const int num_rot,
-    const int rot_reciprocal[][3][3], const int mesh[3], const int is_shift[3],
-    const size_t bz_map[]) {
+    size_t rot_grid_points[], int const address_orig[3], int const num_rot,
+    int const rot_reciprocal[][3][3], int const mesh[3], int const is_shift[3],
+    size_t const bz_map[]) {
     kpt_get_dense_BZ_grid_points_by_rotations(rot_grid_points, address_orig,
                                               rot_reciprocal, num_rot, mesh,
                                               is_shift, bz_map);
 }
 
 int spg_relocate_BZ_grid_address(int bz_grid_address[][3], int bz_map[],
-                                 const int grid_address[][3], const int mesh[3],
-                                 const double rec_lattice[3][3],
-                                 const int is_shift[3]) {
+                                 int const grid_address[][3], int const mesh[3],
+                                 double const rec_lattice[3][3],
+                                 int const is_shift[3]) {
     return kpt_relocate_BZ_grid_address(bz_grid_address, bz_map, grid_address,
                                         mesh, rec_lattice, is_shift);
 }
 
 size_t spg_relocate_dense_BZ_grid_address(
-    int bz_grid_address[][3], size_t bz_map[], const int grid_address[][3],
-    const int mesh[3], const double rec_lattice[3][3], const int is_shift[3]) {
+    int bz_grid_address[][3], size_t bz_map[], int const grid_address[][3],
+    int const mesh[3], double const rec_lattice[3][3], int const is_shift[3]) {
     return kpt_relocate_dense_BZ_grid_address(
         bz_grid_address, bz_map, grid_address, mesh, rec_lattice, is_shift);
 }
@@ -1007,7 +980,7 @@ size_t spg_relocate_dense_BZ_grid_address(
 /* Niggli */
 /*--------*/
 /* Return 0 if failed */
-int spg_niggli_reduce(double lattice[3][3], const double symprec) {
+int spg_niggli_reduce(double lattice[3][3], double const symprec) {
     int i, j, succeeded;
     double vals[9];
 
@@ -1041,11 +1014,11 @@ int spg_niggli_reduce(double lattice[3][3], const double symprec) {
 /* general */
 /*---------*/
 /* Return NULL if failed */
-static SpglibDataset *get_dataset(const double lattice[3][3],
-                                  const double position[][3], const int types[],
-                                  const int num_atom, const int hall_number,
-                                  const double symprec,
-                                  const double angle_tolerance) {
+static SpglibDataset *get_dataset(double const lattice[3][3],
+                                  double const position[][3], int const types[],
+                                  int const num_atom, int const hall_number,
+                                  double const symprec,
+                                  double const angle_tolerance) {
     SpglibDataset *dataset;
     Cell *cell;
     DataContainer *container;
@@ -1108,9 +1081,9 @@ static SpglibDataset *get_dataset(const double lattice[3][3],
 
 /* Return NULL if failed */
 static SpglibDataset *get_layer_dataset(
-    const double lattice[3][3], const double position[][3], const int types[],
-    const int num_atom, const int aperiodic_axis, const int hall_number,
-    const double symprec, const double angle_tolerance) {
+    double const lattice[3][3], double const position[][3], int const types[],
+    int const num_atom, int const aperiodic_axis, int const hall_number,
+    double const symprec, double const angle_tolerance) {
     SpglibDataset *dataset;
     Cell *cell;
     DataContainer *container;
@@ -1193,10 +1166,10 @@ static SpglibDataset *get_layer_dataset(
 
 /* Return NULL if failed */
 static SpglibMagneticDataset *get_magnetic_dataset(
-    const double lattice[3][3], const double position[][3], const int types[],
-    const double *tensors, const int tensor_rank, const int num_atom,
-    const int is_axial, const double symprec, const double angle_tolerance,
-    const double mag_symprec) {
+    double const lattice[3][3], double const position[][3], int const types[],
+    double const *tensors, int const tensor_rank, int const num_atom,
+    int const is_axial, double const symprec, double const angle_tolerance,
+    double const mag_symprec) {
     Cell *cell, *exact_cell, *exact_cell_std;
     Spacegroup *fsg, *xsg;
     MagneticSymmetry *magnetic_symmetry, *representatives;
@@ -1337,7 +1310,7 @@ static SpglibDataset *init_dataset(void) {
     dataset = NULL;
 
     if ((dataset = (SpglibDataset *)malloc(sizeof(SpglibDataset))) == NULL) {
-        warning_print("spglib: Memory could not be allocated.");
+        warning_memory("dataset");
         return NULL;
     }
 
@@ -1381,7 +1354,7 @@ static SpglibMagneticDataset *init_magnetic_dataset(void) {
 
     if ((dataset = (SpglibMagneticDataset *)malloc(
              sizeof(SpglibMagneticDataset))) == NULL) {
-        warning_print("spglib: Memory could not be allocated.");
+        warning_memory("dataset");
         return NULL;
     }
 
@@ -1415,8 +1388,8 @@ static SpglibMagneticDataset *init_magnetic_dataset(void) {
 }
 
 /* Return 0 if failed */
-static int set_dataset(SpglibDataset *dataset, const Cell *cell,
-                       const Primitive *primitive, const Spacegroup *spacegroup,
+static int set_dataset(SpglibDataset *dataset, Cell const *cell,
+                       Primitive const *primitive, Spacegroup const *spacegroup,
                        ExactStructure *exstr) {
     int i, j;
     double inv_lat[3][3];
@@ -1436,15 +1409,15 @@ static int set_dataset(SpglibDataset *dataset, const Cell *cell,
 
     dataset->n_operations = exstr->symmetry->size;
 
-    if ((dataset->rotations = (int(*)[3][3])malloc(
+    if ((dataset->rotations = (int (*)[3][3])malloc(
              sizeof(int[3][3]) * dataset->n_operations)) == NULL) {
-        warning_print("spglib: Memory could not be allocated.");
+        warning_memory("dataset->rotations");
         goto err;
     }
 
-    if ((dataset->translations = (double(*)[3])malloc(
+    if ((dataset->translations = (double (*)[3])malloc(
              sizeof(double[3]) * dataset->n_operations)) == NULL) {
-        warning_print("spglib: Memory could not be allocated.");
+        warning_memory("dataset->translations");
         goto err;
     }
 
@@ -1456,25 +1429,25 @@ static int set_dataset(SpglibDataset *dataset, const Cell *cell,
     /* Wyckoff positions */
     if ((dataset->wyckoffs = (int *)malloc(sizeof(int) * dataset->n_atoms)) ==
         NULL) {
-        warning_print("spglib: Memory could not be allocated.");
+        warning_memory("dataset->wyckoffs");
         goto err;
     }
 
     if ((dataset->site_symmetry_symbols =
-             (char(*)[7])malloc(sizeof(char[7]) * dataset->n_atoms)) == NULL) {
-        warning_print("spglib: Memory could not be allocated.");
+             (char (*)[7])malloc(sizeof(char[7]) * dataset->n_atoms)) == NULL) {
+        warning_memory("dataset->site_symmetry_symbols");
         goto err;
     }
 
     if ((dataset->equivalent_atoms =
              (int *)malloc(sizeof(int) * dataset->n_atoms)) == NULL) {
-        warning_print("spglib: Memory could not be allocated.");
+        warning_memory("dataset->equivalent_atoms");
         goto err;
     }
 
     if ((dataset->crystallographic_orbits =
              (int *)malloc(sizeof(int) * dataset->n_atoms)) == NULL) {
-        warning_print("spglib: Memory could not be allocated.");
+        warning_memory("dataset->crystallographic_orbits");
         goto err;
     }
 
@@ -1490,11 +1463,10 @@ static int set_dataset(SpglibDataset *dataset, const Cell *cell,
 
     if ((dataset->mapping_to_primitive =
              (int *)malloc(sizeof(int) * dataset->n_atoms)) == NULL) {
-        warning_print("spglib: Memory could not be allocated.");
+        warning_memory("dataset->mapping_to_primitive");
         goto err;
     }
 
-    debug_print("[line %d, %s]\n", __LINE__, __FILE__);
     debug_print("refined cell after ref_get_Wyckoff_positions\n");
     debug_print_matrix_d3(exstr->bravais->lattice);
     for (i = 0; i < exstr->bravais->size; i++) {
@@ -1512,21 +1484,21 @@ static int set_dataset(SpglibDataset *dataset, const Cell *cell,
     dataset->n_std_atoms = exstr->bravais->size;
     mat_copy_matrix_d3(dataset->std_lattice, exstr->bravais->lattice);
 
-    if ((dataset->std_positions = (double(*)[3])malloc(
+    if ((dataset->std_positions = (double (*)[3])malloc(
              sizeof(double[3]) * dataset->n_std_atoms)) == NULL) {
-        warning_print("spglib: Memory could not be allocated.");
+        warning_memory("dataset->std_positions");
         goto err;
     }
 
     if ((dataset->std_types =
              (int *)malloc(sizeof(int) * dataset->n_std_atoms)) == NULL) {
-        warning_print("spglib: Memory could not be allocated.");
+        warning_memory("dataset->std_types");
         goto err;
     }
 
     if ((dataset->std_mapping_to_primitive =
              (int *)malloc(sizeof(int) * dataset->n_std_atoms)) == NULL) {
-        warning_print("spglib: Memory could not be allocated.");
+        warning_memory("dataset->std_mapping_to_primitive");
         goto err;
     }
 
@@ -1588,11 +1560,11 @@ static int set_dataset(SpglibDataset *dataset, const Cell *cell,
 }
 
 static int set_magnetic_dataset(SpglibMagneticDataset *dataset,
-                                const int num_atoms, const Cell *cell_std,
-                                const MagneticSymmetry *magnetic_symmetry,
-                                const MagneticDataset *msgdata,
-                                const int *equivalent_atoms,
-                                const double primitive_lattice[3][3]) {
+                                int const num_atoms, Cell const *cell_std,
+                                MagneticSymmetry const *magnetic_symmetry,
+                                MagneticDataset const *msgdata,
+                                int const *equivalent_atoms,
+                                double const primitive_lattice[3][3]) {
     int i, s;
 
     /* Magnetic space-group type */
@@ -1603,19 +1575,19 @@ static int set_magnetic_dataset(SpglibMagneticDataset *dataset,
 
     /* Magnetic symmetry operations */
     dataset->n_operations = magnetic_symmetry->size;
-    if ((dataset->rotations = (int(*)[3][3])malloc(
+    if ((dataset->rotations = (int (*)[3][3])malloc(
              sizeof(int[3][3]) * dataset->n_operations)) == NULL) {
-        warning_print("spglib: Memory could not be allocated.");
+        warning_memory("dataset->rotations");
         goto err;
     }
-    if ((dataset->translations = (double(*)[3])malloc(
+    if ((dataset->translations = (double (*)[3])malloc(
              sizeof(double[3]) * dataset->n_operations)) == NULL) {
-        warning_print("spglib: Memory could not be allocated.");
+        warning_memory("dataset->translations");
         goto err;
     }
     if ((dataset->time_reversals =
              (int *)malloc(sizeof(int *) * dataset->n_operations)) == NULL) {
-        warning_print("spglib: Memory could not be allocated.");
+        warning_memory("dataset->time_reversals");
         goto err;
     }
     for (i = 0; i < dataset->n_operations; i++) {
@@ -1629,7 +1601,7 @@ static int set_magnetic_dataset(SpglibMagneticDataset *dataset,
     dataset->n_atoms = num_atoms;
     if ((dataset->equivalent_atoms =
              (int *)malloc(sizeof(int) * dataset->n_atoms)) == NULL) {
-        warning_print("spglib: Memory could not be allocated.");
+        warning_memory("dataset->equivalent_atoms");
         goto err;
     }
     for (i = 0; i < dataset->n_atoms; i++) {
@@ -1648,7 +1620,7 @@ static int set_magnetic_dataset(SpglibMagneticDataset *dataset,
     if ((dataset->std_types =
              (int *)malloc(sizeof(int) * dataset->n_std_atoms)) == NULL)
         goto err;
-    if ((dataset->std_positions = (double(*)[3])malloc(
+    if ((dataset->std_positions = (double (*)[3])malloc(
              sizeof(double[3]) * dataset->n_std_atoms)) == NULL)
         goto err;
     if ((dataset->std_tensors = spn_alloc_site_tensors(
@@ -1711,9 +1683,9 @@ static int set_magnetic_dataset(SpglibMagneticDataset *dataset,
 
 /* Return 0 if failed */
 static int get_symmetry_from_dataset(
-    int rotation[][3][3], double translation[][3], const int max_size,
-    const double lattice[3][3], const double position[][3], const int types[],
-    const int num_atom, const double symprec, const double angle_tolerance) {
+    int rotation[][3][3], double translation[][3], int const max_size,
+    double const lattice[3][3], double const position[][3], int const types[],
+    int const num_atom, double const symprec, double const angle_tolerance) {
     int i, num_sym;
     SpglibDataset *dataset;
 
@@ -1753,9 +1725,9 @@ static int get_symmetry_from_dataset(
 /* Return NULL if failed */
 static MagneticSymmetry *get_symmetry_with_site_tensors(
     int equivalent_atoms[], int **permutations, double primitive_lattice[3][3],
-    const Cell *cell, const int with_time_reversal, const int is_axial,
-    const double symprec, const double angle_tolerance,
-    const double mag_symprec) {
+    Cell const *cell, int const with_time_reversal, int const is_axial,
+    double const symprec, double const angle_tolerance,
+    double const mag_symprec) {
     int i;
     MagneticSymmetry *magnetic_symmetry;
     Symmetry *sym_nonspin;
@@ -1819,10 +1791,10 @@ static MagneticSymmetry *get_symmetry_with_site_tensors(
 }
 
 /* Return 0 if failed */
-static int get_multiplicity(const double lattice[3][3],
-                            const double position[][3], const int types[],
-                            const int num_atom, const double symprec,
-                            const double angle_tolerance) {
+static int get_multiplicity(double const lattice[3][3],
+                            double const position[][3], int const types[],
+                            int const num_atom, double const symprec,
+                            double const angle_tolerance) {
     int size;
     SpglibDataset *dataset;
 
@@ -1842,9 +1814,9 @@ static int get_multiplicity(const double lattice[3][3],
 }
 
 static int standardize_primitive(double lattice[3][3], double position[][3],
-                                 int types[], const int num_atom,
-                                 const double symprec,
-                                 const double angle_tolerance) {
+                                 int types[], int const num_atom,
+                                 double const symprec,
+                                 double const angle_tolerance) {
     int i, num_prim_atom;
     int *mapping_table;
     Centering centering;
@@ -1883,7 +1855,7 @@ static int standardize_primitive(double lattice[3][3], double position[][3],
     dataset = NULL;
 
     if ((mapping_table = (int *)malloc(sizeof(int) * bravais->size)) == NULL) {
-        warning_print("spglib: Memory could not be allocated ");
+        warning_memory("mapping_table");
         cel_free_cell(bravais);
         bravais = NULL;
         goto err;
@@ -1895,11 +1867,10 @@ static int standardize_primitive(double lattice[3][3], double position[][3],
     for (i = 0; i < primitive->size; i++) {
         /* This is an assertion. */
         if (mapping_table[i] != i) {
-            warning_print("spglib: spa_transform_to_primitive failed.");
+            warning_print("spglib: spa_transform_to_primitive failed.\n");
             warning_print(
                 "Unexpected atom index mapping to primitive (%d != %d).\n",
                 mapping_table[i], i);
-            warning_print(" (line %d, %s).\n", __LINE__, __FILE__);
             free(mapping_table);
             mapping_table = NULL;
             cel_free_cell(bravais);
@@ -1931,9 +1902,9 @@ static int standardize_primitive(double lattice[3][3], double position[][3],
 }
 
 static int standardize_cell(double lattice[3][3], double position[][3],
-                            int types[], const int num_atom,
-                            const int num_array_size, const double symprec,
-                            const double angle_tolerance) {
+                            int types[], int const num_atom,
+                            int const num_array_size, double const symprec,
+                            double const angle_tolerance) {
     int i, n_std_atoms;
     SpglibDataset *dataset;
 
@@ -1973,10 +1944,10 @@ static int standardize_cell(double lattice[3][3], double position[][3],
 }
 
 static int get_standardized_cell(double lattice[3][3], double position[][3],
-                                 int types[], const int num_atom,
-                                 const int num_array_size,
-                                 const int to_primitive, const double symprec,
-                                 const double angle_tolerance) {
+                                 int types[], int const num_atom,
+                                 int const num_array_size,
+                                 int const to_primitive, double const symprec,
+                                 double const angle_tolerance) {
     int i, num_std_atom, num_prim_atom;
     int *mapping_table;
     SpglibDataset *dataset;
@@ -2008,7 +1979,7 @@ static int get_standardized_cell(double lattice[3][3], double position[][3],
     cel_set_cell(cell, lattice, position, types);
 
     if ((mapping_table = (int *)malloc(sizeof(int) * cell->size)) == NULL) {
-        warning_print("spglib: Memory could not be allocated ");
+        warning_memory("mapping_table");
         cel_free_cell(cell);
         cell = NULL;
         spg_free_dataset(dataset);
@@ -2019,18 +1990,16 @@ static int get_standardized_cell(double lattice[3][3], double position[][3],
     if ((primitive = spa_transform_to_primitive(mapping_table, cell,
                                                 dataset->transformation_matrix,
                                                 centering, symprec)) == NULL) {
-        warning_print("spglib: spa_transform_to_primitive failed.");
-        warning_print(" (line %d, %s).\n", __LINE__, __FILE__);
+        warning_print("spglib: spa_transform_to_primitive failed.\n");
     }
 
     for (i = 0; i < cell->size; i++) {
         /* This is an assertion. */
         if (mapping_table[i] != dataset->mapping_to_primitive[i]) {
-            warning_print("spglib: spa_transform_to_primitive failed.");
+            warning_print("spglib: spa_transform_to_primitive failed.\n");
             warning_print(
                 "Unexpected atom index mapping to primitive (%d != %d).\n",
                 mapping_table[i], dataset->mapping_to_primitive[i]);
-            warning_print(" (line %d, %s).\n", __LINE__, __FILE__);
             free(mapping_table);
             mapping_table = NULL;
             cel_free_cell(cell);
@@ -2062,8 +2031,7 @@ static int get_standardized_cell(double lattice[3][3], double position[][3],
 
     if ((std_cell = spa_transform_from_primitive(primitive, centering,
                                                  symprec)) == NULL) {
-        warning_print("spglib: spa_transform_from_primitive failed.");
-        warning_print(" (line %d, %s).\n", __LINE__, __FILE__);
+        warning_print("spglib: spa_transform_from_primitive failed.\n");
     }
     cel_free_cell(primitive);
     primitive = NULL;
@@ -2114,10 +2082,10 @@ static Centering get_centering(int hall_number) {
     return spgtype.centering;
 }
 
-static int get_international(char symbol[11], const double lattice[3][3],
-                             const double position[][3], const int types[],
-                             const int num_atom, const double symprec,
-                             const double angle_tolerance) {
+static int get_international(char symbol[11], double const lattice[3][3],
+                             double const position[][3], int const types[],
+                             int const num_atom, double const symprec,
+                             double const angle_tolerance) {
     SpglibDataset *dataset;
     int number;
 
@@ -2148,10 +2116,10 @@ static int get_international(char symbol[11], const double lattice[3][3],
     return 0;
 }
 
-static int get_schoenflies(char symbol[7], const double lattice[3][3],
-                           const double position[][3], const int types[],
-                           const int num_atom, const double symprec,
-                           const double angle_tolerance) {
+static int get_schoenflies(char symbol[7], double const lattice[3][3],
+                           double const position[][3], int const types[],
+                           int const num_atom, double const symprec,
+                           double const angle_tolerance) {
     SpglibDataset *dataset;
     SpglibSpacegroupType spgtype;
     int number;
@@ -2187,12 +2155,12 @@ static int get_schoenflies(char symbol[7], const double lattice[3][3],
 /* kpoints */
 /*---------*/
 static int get_ir_reciprocal_mesh(int grid_address[][3], int ir_mapping_table[],
-                                  const int mesh[3], const int is_shift[3],
-                                  const int is_time_reversal,
-                                  const double lattice[3][3],
-                                  const double position[][3], const int types[],
-                                  const int num_atom, const double symprec,
-                                  const double angle_tolerance) {
+                                  int const mesh[3], int const is_shift[3],
+                                  int const is_time_reversal,
+                                  double const lattice[3][3],
+                                  double const position[][3], int const types[],
+                                  int const num_atom, double const symprec,
+                                  double const angle_tolerance) {
     SpglibDataset *dataset;
     int num_ir, i;
     MatINT *rotations, *rot_reciprocal;
@@ -2225,10 +2193,10 @@ static int get_ir_reciprocal_mesh(int grid_address[][3], int ir_mapping_table[],
 }
 
 static size_t get_dense_ir_reciprocal_mesh(
-    int grid_address[][3], size_t ir_mapping_table[], const int mesh[3],
-    const int is_shift[3], const int is_time_reversal,
-    const double lattice[3][3], const double position[][3], const int types[],
-    const size_t num_atom, const double symprec, const double angle_tolerance) {
+    int grid_address[][3], size_t ir_mapping_table[], int const mesh[3],
+    int const is_shift[3], int const is_time_reversal,
+    double const lattice[3][3], double const position[][3], int const types[],
+    size_t const num_atom, double const symprec, double const angle_tolerance) {
     SpglibDataset *dataset;
     int i;
     size_t num_ir;
@@ -2262,9 +2230,9 @@ static size_t get_dense_ir_reciprocal_mesh(
 }
 
 static int get_stabilized_reciprocal_mesh(
-    int grid_address[][3], int map[], const int mesh[3], const int is_shift[3],
-    const int is_time_reversal, const int num_rot, const int rotations[][3][3],
-    const size_t num_q, const double qpoints[][3]) {
+    int grid_address[][3], int map[], int const mesh[3], int const is_shift[3],
+    int const is_time_reversal, int const num_rot, int const rotations[][3][3],
+    size_t const num_q, double const qpoints[][3]) {
     MatINT *rot_real;
     int i, num_ir;
 
@@ -2289,10 +2257,10 @@ static int get_stabilized_reciprocal_mesh(
 }
 
 static size_t get_dense_stabilized_reciprocal_mesh(
-    int grid_address[][3], size_t ir_mapping_table[], const int mesh[3],
-    const int is_shift[3], const int is_time_reversal, const size_t num_rot,
-    const int rotations[][3][3], const size_t num_q,
-    const double qpoints[][3]) {
+    int grid_address[][3], size_t ir_mapping_table[], int const mesh[3],
+    int const is_shift[3], int const is_time_reversal, size_t const num_rot,
+    int const rotations[][3][3], size_t const num_q,
+    double const qpoints[][3]) {
     MatINT *rot_real;
     size_t i, num_ir;
 
@@ -2316,7 +2284,7 @@ static size_t get_dense_stabilized_reciprocal_mesh(
     return num_ir;
 }
 
-SpglibSpacegroupType get_spacegroup_type(const int hall_number) {
+SpglibSpacegroupType get_spacegroup_type(int const hall_number) {
     SpglibSpacegroupType spglibtype;
     SpacegroupType spgtype;
     Pointgroup pointgroup;
@@ -2357,17 +2325,18 @@ SpglibSpacegroupType get_spacegroup_type(const int hall_number) {
     return spglibtype;
 }
 
-static int get_hall_number_from_symmetry(const int rotation[][3][3],
-                                         const double translation[][3],
-                                         const int num_operations,
-                                         const double lattice[3][3],
-                                         const int transform_lattice_by_tmat,
-                                         const double symprec) {
+static int get_hall_number_from_symmetry(int const rotation[][3][3],
+                                         double const translation[][3],
+                                         int const num_operations,
+                                         double const lattice[3][3],
+                                         int const transform_lattice_by_tmat,
+                                         double const symprec) {
     int i, hall_number;
     Symmetry *symmetry;
-    Symmetry *prim_symmetry;
+    Symmetry *prim_symmetry, *red_symmetry;
     Spacegroup *spacegroup;
-    double t_mat[3][3], t_mat_inv[3][3], prim_lat[3][3];
+    double t_mat[3][3], t_mat_inv[3][3], prim_lat[3][3], lat_inv[3][3],
+        red_lat[3][3];
 
     symmetry = NULL;
     prim_symmetry = NULL;
@@ -2382,6 +2351,9 @@ static int get_hall_number_from_symmetry(const int rotation[][3][3],
         mat_copy_vector_d3(symmetry->trans[i], translation[i]);
     }
 
+    // Get symmetry operations for a primitive lattice determined by pure
+    // translations in symmetry. Note: t_mat may not yield well-shaped primitive
+    // cell basis vectors.
     prim_symmetry = prm_get_primitive_symmetry(t_mat, symmetry, symprec);
     sym_free_symmetry(symmetry);
     symmetry = NULL;
@@ -2399,8 +2371,23 @@ static int get_hall_number_from_symmetry(const int rotation[][3][3],
         mat_copy_matrix_d3(prim_lat, lattice);
     }
 
+    // Niggli reduce the primitive cell, which is necessary for
+    // spa_search_spacegroup_with_symmetry.
+    mat_copy_matrix_d3(red_lat, prim_lat);
+    if (!spg_niggli_reduce(red_lat, symprec)) {
+        goto err;
+    }
+    if (!mat_inverse_matrix_d3(lat_inv, red_lat, symprec)) {
+        goto err;
+    }
+    mat_multiply_matrix_d3(t_mat, lat_inv, prim_lat);
+
+    red_symmetry = ref_get_primitive_symmetry(t_mat, prim_symmetry);
     spacegroup =
-        spa_search_spacegroup_with_symmetry(prim_symmetry, prim_lat, symprec);
+        spa_search_spacegroup_with_symmetry(red_symmetry, red_lat, symprec);
+
+    sym_free_symmetry(red_symmetry);
+    red_symmetry = NULL;
     sym_free_symmetry(prim_symmetry);
     prim_symmetry = NULL;
     if (spacegroup) {
diff --git a/src/spglib.h b/src/spglib.h
deleted file mode 100644
index 1ee8cc671..000000000
--- a/src/spglib.h
+++ /dev/null
@@ -1,578 +0,0 @@
-/* Copyright (C) 2008 Atsushi Togo */
-/* All rights reserved. */
-
-/* This file is part of spglib. */
-
-/* Redistribution and use in source and binary forms, with or without */
-/* modification, are permitted provided that the following conditions */
-/* are met: */
-
-/* * Redistributions of source code must retain the above copyright */
-/*   notice, this list of conditions and the following disclaimer. */
-
-/* * Redistributions in binary form must reproduce the above copyright */
-/*   notice, this list of conditions and the following disclaimer in */
-/*   the documentation and/or other materials provided with the */
-/*   distribution. */
-
-/* * Neither the name of the spglib project nor the names of its */
-/*   contributors may be used to endorse or promote products derived */
-/*   from this software without specific prior written permission. */
-
-/* THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS */
-/* "AS IS" AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT */
-/* LIMITED TO, THE IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS */
-/* FOR A PARTICULAR PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL THE */
-/* COPYRIGHT HOLDER OR CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, */
-/* INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, */
-/* BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; */
-/* LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER */
-/* CAUSED AND ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT */
-/* LIABILITY, OR TORT (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN */
-/* ANY WAY OUT OF THE USE OF THIS SOFTWARE, EVEN IF ADVISED OF THE */
-/* POSSIBILITY OF SUCH DAMAGE. */
-
-#ifndef __spglib_H__
-#define __spglib_H__
-
-#ifdef __cplusplus
-extern "C" {
-#endif
-
-#include <stddef.h>
-
-/*
-   ------------------------------------------------------------------
-
-   lattice: Lattice vectors (in Cartesian)
-
-   [ [ a_x, b_x, c_x ],
-   [ a_y, b_y, c_y ],
-   [ a_z, b_z, c_z ] ]
-
-   position: Atomic positions (in fractional coordinates)
-
-   [ [ x1_a, x1_b, x1_c ],
-   [ x2_a, x2_b, x2_c ],
-   [ x3_a, x3_b, x3_c ],
-   ...                   ]
-
-   types: Atom types, i.e., species identified by number
-
-   [ type_1, type_2, type_3, ... ]
-
-   rotation: Rotation matrices of symmetry operations
-
-   each rotation is:
-   [ [ r_aa, r_ab, r_ac ],
-   [ r_ba, r_bb, r_bc ],
-   [ r_ca, r_cb, r_cc ] ]
-
-   translation: Translation vectors of symmetry operations
-
-   each translation is:
-   [ t_a, t_b, t_c ]
-
-   symprec: Distance tolerance in Cartesian coordinates to find crystal
-           symmetry.
-
-   ------------------------------------------------------------------
-
-   Definition of the operation:
-   r : rotation     3x3 matrix
-   t : translation  vector
-
-   x_new = r * x + t:
-   [ x_new_a ]   [ r_aa, r_ab, r_ac ]   [ x_a ]   [ t_a ]
-   [ x_new_b ] = [ r_ba, r_bb, r_bc ] * [ x_b ] + [ t_b ]
-   [ x_new_c ]   [ r_ca, r_cb, r_cc ]   [ x_c ]   [ t_c ]
-
-   ------------------------------------------------------------------
- */
-
-typedef enum {
-    SPGLIB_SUCCESS = 0,
-    SPGERR_SPACEGROUP_SEARCH_FAILED,
-    SPGERR_CELL_STANDARDIZATION_FAILED,
-    SPGERR_SYMMETRY_OPERATION_SEARCH_FAILED,
-    SPGERR_ATOMS_TOO_CLOSE,
-    SPGERR_POINTGROUP_NOT_FOUND,
-    SPGERR_NIGGLI_FAILED,
-    SPGERR_DELAUNAY_FAILED,
-    SPGERR_ARRAY_SIZE_SHORTAGE,
-    SPGERR_NONE,
-} SpglibError;
-
-typedef struct {
-    int spacegroup_number;
-    int hall_number;
-    char international_symbol[11];
-    char hall_symbol[17];
-    char choice[6];
-    double transformation_matrix[3][3];
-    double origin_shift[3];
-    int n_operations;
-    int (*rotations)[3][3];
-    double (*translations)[3];
-    int n_atoms;
-    int *wyckoffs;
-    char (*site_symmetry_symbols)[7];
-    int *equivalent_atoms;
-    int *crystallographic_orbits;
-    double primitive_lattice[3][3];
-    int *mapping_to_primitive;
-    int n_std_atoms;
-    double std_lattice[3][3];
-    int *std_types;
-    double (*std_positions)[3];
-    double std_rotation_matrix[3][3];
-    int *std_mapping_to_primitive;
-    /* int pointgroup_number; */
-    char pointgroup_symbol[6];
-} SpglibDataset;
-
-typedef struct {
-    int number;
-    char international_short[11];
-    char international_full[20];
-    char international[32];
-    char schoenflies[7];
-    int hall_number;
-    char hall_symbol[17];
-    char choice[6];
-    char pointgroup_international[6];
-    char pointgroup_schoenflies[4];
-    int arithmetic_crystal_class_number;
-    char arithmetic_crystal_class_symbol[7];
-} SpglibSpacegroupType;
-
-typedef struct {
-    /* Magnetic space-group type */
-    int uni_number;
-    int msg_type;
-    int hall_number; /* For type-I, II, III, Hall number of FSG; for type-IV,
-                        that of XSG */
-    int tensor_rank;
-    /* Magnetic symmetry operations */
-    int n_operations;
-    int (*rotations)[3][3];
-    double (*translations)[3];
-    int *time_reversals;
-    /* Equivalent atoms */
-    int n_atoms;
-    int *equivalent_atoms;
-    /* Transformation to standardized setting */
-    double transformation_matrix[3][3];
-    double origin_shift[3];
-    /* Standardized crystal structure */
-    int n_std_atoms;
-    double std_lattice[3][3];
-    int *std_types;
-    double (*std_positions)[3];
-    double *std_tensors;
-    double std_rotation_matrix[3][3];
-    /* Intermediate datum in symmetry search */
-    double primitive_lattice[3][3];
-} SpglibMagneticDataset;
-
-typedef struct {
-    int uni_number;
-    int litvin_number;
-    char bns_number[8];
-    char og_number[12];
-    int number;
-    int type;
-} SpglibMagneticSpacegroupType;
-
-const char *spg_get_version();
-const char *spg_get_version_full();
-const char *spg_get_commit();
-int spg_get_major_version();
-int spg_get_minor_version();
-int spg_get_micro_version();
-
-SpglibError spg_get_error_code(void);
-char *spg_get_error_message(SpglibError spglib_error);
-
-SpglibDataset *spg_get_dataset(const double lattice[3][3],
-                               const double position[][3], const int types[],
-                               const int num_atom, const double symprec);
-
-/* This is for test using */
-SpglibDataset *spg_get_layer_dataset(const double lattice[3][3],
-                                     const double position[][3],
-                                     const int types[], const int num_atom,
-                                     const int aperiodic_axis,
-                                     const double symprec);
-
-SpglibMagneticDataset *spg_get_magnetic_dataset(
-    const double lattice[3][3], const double position[][3], const int types[],
-    const double *tensors, const int tensor_rank, const int num_atom,
-    const int is_axial, const double symprec);
-
-SpglibMagneticDataset *spgms_get_magnetic_dataset(
-    const double lattice[3][3], const double position[][3], const int types[],
-    const double *tensors, const int tensor_rank, const int num_atom,
-    const int is_axial, const double symprec, const double angle_tolerance,
-    const double mag_symprec);
-
-SpglibDataset *spgat_get_dataset(const double lattice[3][3],
-                                 const double position[][3], const int types[],
-                                 const int num_atom, const double symprec,
-                                 const double angle_tolerance);
-
-/* hall_number = 0 gives the same as spg_get_dataset. */
-SpglibDataset *spg_get_dataset_with_hall_number(
-    const double lattice[3][3], const double position[][3], const int types[],
-    const int num_atom, const int hall_number, const double symprec);
-
-/* hall_number = 0 gives the same as spgat_get_dataset. */
-SpglibDataset *spgat_get_dataset_with_hall_number(
-    const double lattice[3][3], const double position[][3], const int types[],
-    const int num_atom, const int hall_number, const double symprec,
-    const double angle_tolerance);
-
-void spg_free_dataset(SpglibDataset *dataset);
-void spg_free_magnetic_dataset(SpglibMagneticDataset *dataset);
-
-/* Find symmetry operations. The operations are stored in */
-/* ``rotation`` and ``translation``. The number of operations is */
-/* return as the return value. Rotations and translations are */
-/* given in fractional coordinates, and ``rotation[i]`` and */
-/* ``translation[i]`` with same index give a symmetry operations, */
-/* i.e., these have to be used together. */
-int spg_get_symmetry(int rotation[][3][3], double translation[][3],
-                     const int max_size, const double lattice[3][3],
-                     const double position[][3], const int types[],
-                     const int num_atom, const double symprec);
-
-int spgat_get_symmetry(int rotation[][3][3], double translation[][3],
-                       const int max_size, const double lattice[3][3],
-                       const double position[][3], const int types[],
-                       const int num_atom, const double symprec,
-                       const double angle_tolerance);
-
-/* Find symmetry operations with collinear spins on atoms. */
-int spg_get_symmetry_with_collinear_spin(
-    int rotation[][3][3], double translation[][3], int equivalent_atoms[],
-    const int max_size, const double lattice[3][3], const double position[][3],
-    const int types[], const double spins[], const int num_atom,
-    const double symprec);
-
-int spgat_get_symmetry_with_collinear_spin(
-    int rotation[][3][3], double translation[][3], int equivalent_atoms[],
-    const int max_size, const double lattice[3][3], const double position[][3],
-    const int types[], const double spins[], const int num_atom,
-    const double symprec, const double angle_tolerance);
-
-int spgms_get_symmetry_with_collinear_spin(
-    int rotation[][3][3], double translation[][3], int equivalent_atoms[],
-    const int max_size, const double lattice[3][3], const double position[][3],
-    const int types[], const double spins[], const int num_atom,
-    const double symprec, const double angle_tolerance,
-    const double mag_symprec);
-
-/**
- * @brief
- *
- * @param rotation Rotation parts of symmetry operations as return values.
- * @param translation Translation parts of symmetry operations as return value.
- * @param equivalent_atoms Symmetrically equivalent atoms as return value.
- * @param primitive_lattice Primitive basis vectors as return value.
- * @param spin_flips 1 for non time reversal and -1 for time reversal for each
- * symmetry operation.
- * @param max_size
- * @param lattice
- * @param position
- * @param types
- * @param tensors
- * @param tensor_rank
- * @param num_atom
- * @param with_time_reversal
- * @param is_axial
- * @param symprec
- * @return int Number of symmetry operations. Return 0 if failed.
- */
-int spg_get_symmetry_with_site_tensors(
-    int rotation[][3][3], double translation[][3], int equivalent_atoms[],
-    double primitive_lattice[3][3], int *spin_flips, const int max_size,
-    const double lattice[3][3], const double position[][3], const int types[],
-    const double *tensors, const int tensor_rank, const int num_atom,
-    const int with_time_reversal, const int is_axial, const double symprec);
-
-int spgat_get_symmetry_with_site_tensors(
-    int rotation[][3][3], double translation[][3], int equivalent_atoms[],
-    double primitive_lattice[3][3], int *spin_flips, const int max_size,
-    const double lattice[3][3], const double position[][3], const int types[],
-    const double *tensors, const int tensor_rank, const int num_atom,
-    const int with_time_reversal, const int is_axial, const double symprec,
-    const double angle_tolerance);
-
-int spgms_get_symmetry_with_site_tensors(
-    int rotation[][3][3], double translation[][3], int equivalent_atoms[],
-    double primitive_lattice[3][3], int *spin_flips, const int max_size,
-    const double lattice[3][3], const double position[][3], const int types[],
-    const double *tensors, const int tensor_rank, const int num_atom,
-    const int with_time_reversal, const int is_axial, const double symprec,
-    const double angle_tolerance, const double mag_symprec);
-
-/* Deprecated at v2.0 */
-/* Space group type (hall_number) is searched from symmetry operations. */
-int spg_get_hall_number_from_symmetry(const int rotation[][3][3],
-                                      const double translation[][3],
-                                      const int num_operations,
-                                      const double symprec);
-/**
- * @brief Search space group type from symmetry operations
- *
- * @param rotation Matrix parts of space group operations
- * @param translation Vector parts of space grouop operations
- * @param num_operations Number of space group operations
- * @param lattice Basis vectors given as column vectors
- * @param symprec
- * @return SpglibSpacegroupType
- */
-SpglibSpacegroupType spg_get_spacegroup_type_from_symmetry(
-    const int rotation[][3][3], const double translation[][3],
-    const int num_operations, const double lattice[3][3], const double symprec);
-
-SpglibMagneticSpacegroupType spg_get_magnetic_spacegroup_type_from_symmetry(
-    const int rotations[][3][3], const double translations[][3],
-    const int *time_reversals, const int num_operations,
-    const double lattice[3][3], const double symprec);
-
-/* Return exact number of symmetry operations. This function may */
-/* be used in advance to allocate memory space for symmetry */
-/* operations. */
-int spg_get_multiplicity(const double lattice[3][3], const double position[][3],
-                         const int types[], const int num_atom,
-                         const double symprec);
-
-int spgat_get_multiplicity(const double lattice[3][3],
-                           const double position[][3], const int types[],
-                           const int num_atom, const double symprec,
-                           const double angle_tolerance);
-
-/* Space group is found in international table symbol (``symbol``) and */
-/* number (return value). 0 is returned when it fails. */
-int spg_get_international(char symbol[11], const double lattice[3][3],
-                          const double position[][3], const int types[],
-                          const int num_atom, const double symprec);
-
-int spgat_get_international(char symbol[11], const double lattice[3][3],
-                            const double position[][3], const int types[],
-                            const int num_atom, const double symprec,
-                            const double angle_tolerance);
-
-/* Space group is found in schoenflies (``symbol``) and as number (return */
-/* value).  0 is returned when it fails. */
-int spg_get_schoenflies(char symbol[7], const double lattice[3][3],
-                        const double position[][3], const int types[],
-                        const int num_atom, const double symprec);
-
-int spgat_get_schoenflies(char symbol[7], const double lattice[3][3],
-                          const double position[][3], const int types[],
-                          const int num_atom, const double symprec,
-                          const double angle_tolerance);
-
-/* Point group symbol is obtained from the rotation part of */
-/* symmetry operations */
-int spg_get_pointgroup(char symbol[6], int trans_mat[3][3],
-                       const int rotations[][3][3], const int num_rotations);
-
-/* Space-group operations in built-in database are accessed by index */
-/* of hall symbol. The index is defined as number from 1 to 530. */
-/* The maximum number of symmetry operations is 192. */
-int spg_get_symmetry_from_database(int rotations[192][3][3],
-                                   double translations[192][3],
-                                   const int hall_number);
-
-/* This is unstable feature under active development! */
-/* Magnetic space-group operations in built-in database are accessed by UNI
- */
-/* number, which is defined as number from 1 to 1651. Optionally alternative
- */
-/* settings can be specified with hall_number. For type-I, type-II, and */
-/* type-III magnetic space groups, hall_number changes settings in family
- * space group. */
-/* For type-IV, hall_number changes settings in maximal space group. */
-/* When hall_number = 0, the smallest hall number corresponding to
- * uni_number is used. */
-int spg_get_magnetic_symmetry_from_database(int rotations[384][3][3],
-                                            double translations[384][3],
-                                            int time_reversals[384],
-                                            const int uni_number,
-                                            const int hall_number);
-
-/* Space-group type information is accessed by index of hall symbol. */
-/* The index is defined as number from 1 to 530. */
-SpglibSpacegroupType spg_get_spacegroup_type(const int hall_number);
-
-/* This is unstable feature under active development! */
-/* Magnetic space-group type information is accessed by index of UNI symbol.
- */
-/* The index is defined as number from 1 to 1651. */
-SpglibMagneticSpacegroupType spg_get_magnetic_spacegroup_type(
-    const int uni_number);
-
-int spg_standardize_cell(double lattice[3][3], double position[][3],
-                         int types[], const int num_atom,
-                         const int to_primitive, const int no_idealize,
-                         const double symprec);
-
-int spgat_standardize_cell(double lattice[3][3], double position[][3],
-                           int types[], const int num_atom,
-                           const int to_primitive, const int no_idealize,
-                           const double symprec, const double angle_tolerance);
-
-/* This is a wrapper of spg_standardize_cell. */
-/* A primitive cell is found from an input cell. */
-/* Be careful that ``lattice``, ``position``, and ``types`` are overwritten.
- */
-/* ``num_atom`` is returned as return value. */
-/* When any primitive cell is not found, 0 is returned. */
-int spg_find_primitive(double lattice[3][3], double position[][3], int types[],
-                       const int num_atom, const double symprec);
-
-int spgat_find_primitive(double lattice[3][3], double position[][3],
-                         int types[], const int num_atom, const double symprec,
-                         const double angle_tolerance);
-
-/* This is a wrapper of spg_standardize_cell. */
-/* Bravais lattice with internal atomic points are returned. */
-/* The arrays are require to have 4 times larger memory space */
-/* those of input cell. */
-/* When bravais lattice could not be found, or could not be */
-/* symmetrized, 0 is returned. */
-int spg_refine_cell(double lattice[3][3], double position[][3], int types[],
-                    const int num_atom, const double symprec);
-
-int spgat_refine_cell(double lattice[3][3], double position[][3], int types[],
-                      const int num_atom, const double symprec,
-                      const double angle_tolerance);
-
-/* Delaunay reduction for lattice parameters */
-/* ``lattice`` is overwritten when the reduction ends succeeded. */
-int spg_delaunay_reduce(double lattice[3][3], const double symprec);
-
-/*---------*/
-/* kpoints */
-/*---------*/
-
-/* Translate grid address to grid point index in the kspclib definition */
-/* (see the comment in kgrid.h.) */
-/* A q-point in fractional coordinates is given as */
-/* ((grid_address * 2 + (shift != 0)) / (mesh * 2)). */
-/* Each element of shift[] is 0 or non-zero. */
-int spg_get_grid_point_from_address(const int grid_address[3],
-                                    const int mesh[3]);
-size_t spg_get_dense_grid_point_from_address(const int grid_address[3],
-                                             const int mesh[3]);
-
-/* Irreducible reciprocal grid points are searched from uniform */
-/* mesh grid points specified by ``mesh`` and ``is_shift``. */
-/* ``mesh`` stores three integers. Reciprocal primitive vectors */
-/* are divided by the number stored in ``mesh`` with (0,0,0) point */
-/* centering. The centering can be shifted only half of one mesh */
-/* by setting 1 for each ``is_shift`` element. If 0 is set for */
-/* ``is_shift``, it means there is no shift. This limitation of */
-/* shifting enables the irreducible k-point search significantly */
-/* faster when the mesh is very dense. */
-
-/* The reducible uniform grid points are returned in reduced */
-/* coordinates as ``grid_address``. A map between reducible and */
-/* irreducible points are returned as ``map`` as in the indices of */
-/* ``grid_address``. The number of the irreducible k-points are */
-/* returned as the return value.  The time reversal symmetry is */
-/* imposed by setting ``is_time_reversal`` 1. */
-int spg_get_ir_reciprocal_mesh(int grid_address[][3], int ir_mapping_table[],
-                               const int mesh[3], const int is_shift[3],
-                               const int is_time_reversal,
-                               const double lattice[3][3],
-                               const double position[][3], const int types[],
-                               const int num_atom, const double symprec);
-size_t spg_get_dense_ir_reciprocal_mesh(
-    int grid_address[][3], size_t ir_mapping_table[], const int mesh[3],
-    const int is_shift[3], const int is_time_reversal,
-    const double lattice[3][3], const double position[][3], const int types[],
-    const int num_atom, const double symprec);
-
-/* The irreducible k-points are searched from unique k-point mesh */
-/* grids from real space lattice vectors and rotation matrices of */
-/* symmetry operations in real space with stabilizers. The */
-/* stabilizers are written in reduced coordinates. Number of the */
-/* stabilizers are given by ``num_q``. Reduced k-points are stored */
-/* in ``map`` as indices of ``grid_address``. The number of the */
-/* reduced k-points with stabilizers are returned as the return */
-/* value. */
-int spg_get_stabilized_reciprocal_mesh(
-    int grid_address[][3], int ir_mapping_table[], const int mesh[3],
-    const int is_shift[3], const int is_time_reversal, const int num_rot,
-    const int rotations[][3][3], const int num_q, const double qpoints[][3]);
-size_t spg_get_dense_stabilized_reciprocal_mesh(
-    int grid_address[][3], size_t ir_mapping_table[], const int mesh[3],
-    const int is_shift[3], const int is_time_reversal, const int num_rot,
-    const int rotations[][3][3], const int num_q, const double qpoints[][3]);
-
-/* Rotation operations in reciprocal space ``rot_reciprocal`` are applied */
-/* to a grid address ``address_orig`` and resulting grid points are stored
- * in */
-/* ``rot_grid_points``. Return 0 if failed. */
-void spg_get_grid_points_by_rotations(int rot_grid_points[],
-                                      const int address_orig[3],
-                                      const int num_rot,
-                                      const int rot_reciprocal[][3][3],
-                                      const int mesh[3], const int is_shift[3]);
-void spg_get_dense_grid_points_by_rotations(
-    size_t rot_grid_points[], const int address_orig[3], const int num_rot,
-    const int rot_reciprocal[][3][3], const int mesh[3], const int is_shift[3]);
-
-void spg_get_BZ_grid_points_by_rotations(
-    int rot_grid_points[], const int address_orig[3], const int num_rot,
-    const int rot_reciprocal[][3][3], const int mesh[3], const int is_shift[3],
-    const int bz_map[]);
-void spg_get_dense_BZ_grid_points_by_rotations(
-    size_t rot_grid_points[], const int address_orig[3], const int num_rot,
-    const int rot_reciprocal[][3][3], const int mesh[3], const int is_shift[3],
-    const size_t bz_map[]);
-
-/* Grid addresses are relocated inside Brillouin zone. */
-/* Number of ir-grid-points inside Brillouin zone is returned. */
-/* It is assumed that the following arrays have the shapes of */
-/*   bz_grid_address[prod(mesh + 1)][3] */
-/*   bz_map[prod(mesh * 2)] */
-/* where grid_address[prod(mesh)][3]. */
-/* Each element of grid_address is mapped to each element of */
-/* bz_grid_address with keeping element order. bz_grid_address has */
-/* larger memory space to represent BZ surface even if some points */
-/* on a surface are translationally equivalent to the other points */
-/* on the other surface. Those equivalent points are added successively */
-/* as grid point numbers to bz_grid_address. Those added grid points */
-/* are stored after the address of end point of grid_address, i.e. */
-/*                                                                       */
-/* |-----------------array size of bz_grid_address---------------------| */
-/* |--grid addresses similar to grid_address--|--newly added ones--|xxx| */
-/*                                                                       */
-/* where xxx means the memory space that may not be used. Number of grid */
-/* points stored in bz_grid_address is returned. */
-/* bz_map is used to recover grid point index expanded to include BZ */
-/* surface from grid address. The grid point indices are mapped to */
-/* (mesh[0] * 2) x (mesh[1] * 2) x (mesh[2] * 2) space (bz_map). */
-int spg_relocate_BZ_grid_address(int bz_grid_address[][3], int bz_map[],
-                                 const int grid_address[][3], const int mesh[3],
-                                 const double rec_lattice[3][3],
-                                 const int is_shift[3]);
-size_t spg_relocate_dense_BZ_grid_address(
-    int bz_grid_address[][3], size_t bz_map[], const int grid_address[][3],
-    const int mesh[3], const double rec_lattice[3][3], const int is_shift[3]);
-
-/*--------*/
-/* Niggli */
-/*--------*/
-/* Return 0 if failed */
-int spg_niggli_reduce(double lattice[3][3], const double symprec);
-
-#ifdef __cplusplus
-}
-#endif
-#endif
diff --git a/src/spglib_f.c b/src/spglib_f.c
index 5eaabb3a3..8ef814380 100644
--- a/src/spglib_f.c
+++ b/src/spglib_f.c
@@ -1,36 +1,6 @@
-/* Copyright (C) 2008 Atsushi Togo */
-/* All rights reserved. */
-
-/* This file is part of spglib. */
-
-/* Redistribution and use in source and binary forms, with or without */
-/* modification, are permitted provided that the following conditions */
-/* are met: */
-
-/* * Redistributions of source code must retain the above copyright */
-/*   notice, this list of conditions and the following disclaimer. */
-
-/* * Redistributions in binary form must reproduce the above copyright */
-/*   notice, this list of conditions and the following disclaimer in */
-/*   the documentation and/or other materials provided with the */
-/*   distribution. */
-
-/* * Neither the name of the spglib project nor the names of its */
-/*   contributors may be used to endorse or promote products derived */
-/*   from this software without specific prior written permission. */
-
-/* THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS */
-/* "AS IS" AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT */
-/* LIMITED TO, THE IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS */
-/* FOR A PARTICULAR PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL THE */
-/* COPYRIGHT HOLDER OR CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, */
-/* INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, */
-/* BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; */
-/* LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER */
-/* CAUSED AND ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT */
-/* LIABILITY, OR TORT (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN */
-/* ANY WAY OUT OF THE USE OF THIS SOFTWARE, EVEN IF ADVISED OF THE */
-/* POSSIBILITY OF SUCH DAMAGE. */
+// Copyright (C) 2008 Atsushi Togo
+// This file is part of spglib.
+// SPDX-License-Identifier: BSD-3-Clause
 
 #include <string.h>
 
diff --git a/src/spin.c b/src/spin.c
index 75f0cbcb8..a5a050b48 100644
--- a/src/spin.c
+++ b/src/spin.c
@@ -1,36 +1,6 @@
-/* Copyright (C) 2012 Atsushi Togo */
-/* All rights reserved. */
-
-/* This file is part of spglib. */
-
-/* Redistribution and use in source and binary forms, with or without */
-/* modification, are permitted provided that the following conditions */
-/* are met: */
-
-/* * Redistributions of source code must retain the above copyright */
-/*   notice, this list of conditions and the following disclaimer. */
-
-/* * Redistributions in binary form must reproduce the above copyright */
-/*   notice, this list of conditions and the following disclaimer in */
-/*   the documentation and/or other materials provided with the */
-/*   distribution. */
-
-/* * Neither the name of the spglib project nor the names of its */
-/*   contributors may be used to endorse or promote products derived */
-/*   from this software without specific prior written permission. */
-
-/* THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS */
-/* "AS IS" AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT */
-/* LIMITED TO, THE IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS */
-/* FOR A PARTICULAR PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL THE */
-/* COPYRIGHT HOLDER OR CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, */
-/* INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, */
-/* BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; */
-/* LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER */
-/* CAUSED AND ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT */
-/* LIABILITY, OR TORT (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN */
-/* ANY WAY OUT OF THE USE OF THIS SOFTWARE, EVEN IF ADVISED OF THE */
-/* POSSIBILITY OF SUCH DAMAGE. */
+// Copyright (C) 2012 Atsushi Togo
+// This file is part of spglib.
+// SPDX-License-Identifier: BSD-3-Clause
 
 #include "spin.h"
 
@@ -44,53 +14,53 @@
 #include "symmetry.h"
 
 static MagneticSymmetry *get_operations(
-    const Symmetry *sym_nonspin, const Cell *cell, const int with_time_reversal,
-    const int is_axial, const double symprec, const double mag_symprec);
-static int *get_symmetry_permutations(const MagneticSymmetry *magnetic_symmetry,
-                                      const Cell *cell,
-                                      const int with_time_reversal,
-                                      const int is_axial, const double symprec,
-                                      const double mag_symprec);
-static int *get_orbits(const int *permutations, const int num_sym,
-                       const int num_atoms);
+    Symmetry const *sym_nonspin, Cell const *cell, int const with_time_reversal,
+    int const is_axial, double const symprec, double const mag_symprec);
+static int *get_symmetry_permutations(MagneticSymmetry const *magnetic_symmetry,
+                                      Cell const *cell,
+                                      int const with_time_reversal,
+                                      int const is_axial, double const symprec,
+                                      double const mag_symprec);
+static int *get_orbits(int const *permutations, int const num_sym,
+                       int const num_atoms);
 static int get_operation_sign_on_scalar(
-    const double spin_j, const double spin_k, const double rot_cart[3][3],
-    const int with_time_reversal, const int is_axial, const double mag_symprec);
-static int get_operation_sign_on_vector(const int j, const int k,
-                                        const double *vectors,
-                                        const double rot_cart[3][3],
-                                        const int with_time_reversal,
-                                        const int is_axial,
-                                        const double mag_symprec);
+    double const spin_j, double const spin_k, double const rot_cart[3][3],
+    int const with_time_reversal, int const is_axial, double const mag_symprec);
+static int get_operation_sign_on_vector(int const j, int const k,
+                                        double const *vectors,
+                                        double const rot_cart[3][3],
+                                        int const with_time_reversal,
+                                        int const is_axial,
+                                        double const mag_symprec);
 static void apply_symmetry_to_position(double pos_dst[3],
-                                       const double pos_src[3],
-                                       const int rot[3][3],
-                                       const double trans[3]);
-static double apply_symmetry_to_site_scalar(const double src,
-                                            const double rot_cart[3][3],
-                                            const int timerev,
-                                            const int with_time_reversal,
-                                            const int is_axial);
-static void apply_symmetry_to_site_vector(double dst[3], const int idx,
-                                          const double *tensors,
-                                          const double rot_cart[3][3],
-                                          const int timerev,
-                                          const int with_time_reversal,
-                                          const int is_axial);
+                                       double const pos_src[3],
+                                       int const rot[3][3],
+                                       double const trans[3]);
+static double apply_symmetry_to_site_scalar(double const src,
+                                            double const rot_cart[3][3],
+                                            int const timerev,
+                                            int const with_time_reversal,
+                                            int const is_axial);
+static void apply_symmetry_to_site_vector(double dst[3], int const idx,
+                                          double const *tensors,
+                                          double const rot_cart[3][3],
+                                          int const timerev,
+                                          int const with_time_reversal,
+                                          int const is_axial);
 void set_rotations_in_cartesian(double (*rotations_cart)[3][3],
-                                const double lattice[3][3],
-                                const MagneticSymmetry *magnetic_symmetry);
-static int is_zero(const double a, const double mag_symprec);
-static int is_zero_d3(const double a[3], const double mag_symprec);
+                                double const lattice[3][3],
+                                MagneticSymmetry const *magnetic_symmetry);
+static int is_zero(double const a, double const mag_symprec);
+static int is_zero_d3(double const a[3], double const mag_symprec);
 
 /******************************************************************************/
 
 /* doc was moved to spin.h. */
 MagneticSymmetry *spn_get_operations_with_site_tensors(
     int **equivalent_atoms, int **permutations, double prim_lattice[3][3],
-    const Symmetry *sym_nonspin, const Cell *cell, const int with_time_reversal,
-    const int is_axial, const double symprec, const double angle_tolerance,
-    const double mag_symprec_) {
+    Symmetry const *sym_nonspin, Cell const *cell, int const with_time_reversal,
+    int const is_axial, double const symprec, double const angle_tolerance,
+    double const mag_symprec_) {
     int multi;
     double mag_symprec;
     MagneticSymmetry *magnetic_symmetry;
@@ -148,7 +118,7 @@ MagneticSymmetry *spn_get_operations_with_site_tensors(
 }
 
 VecDBL *spn_collect_pure_translations_from_magnetic_symmetry(
-    const MagneticSymmetry *sym_msg) {
+    MagneticSymmetry const *sym_msg) {
     int i, num_pure_trans;
     VecDBL *pure_trans;
     VecDBL *ret_pure_trans;
@@ -189,14 +159,14 @@ VecDBL *spn_collect_pure_translations_from_magnetic_symmetry(
 }
 
 /* Apply special position operator to `cell`. */
-Cell *spn_get_idealized_cell(const int *permutations, const Cell *cell,
-                             const MagneticSymmetry *magnetic_symmetry,
-                             const int with_time_reversal, const int is_axial) {
+Cell *spn_get_idealized_cell(int const *permutations, Cell const *cell,
+                             MagneticSymmetry const *magnetic_symmetry,
+                             int const with_time_reversal, int const is_axial) {
     int i, j, s, p;
     Cell *exact_cell;
     double scalar_tmp, scalar_res;
     double pos_tmp[3], pos_res[3], vector_tmp[3], vector_res[3];
-    double(*rotations_cart)[3][3];
+    double (*rotations_cart)[3][3];
     int *inv_perm;
 
     scalar_res = 0;
@@ -215,7 +185,7 @@ Cell *spn_get_idealized_cell(const int *permutations, const Cell *cell,
     exact_cell->aperiodic_axis = cell->aperiodic_axis;
     exact_cell->size = cell->size;
 
-    if ((rotations_cart = (double(*)[3][3])malloc(
+    if ((rotations_cart = (double (*)[3][3])malloc(
              sizeof(double[3][3]) * magnetic_symmetry->size)) == NULL) {
         return NULL;
     }
@@ -306,7 +276,7 @@ Cell *spn_get_idealized_cell(const int *permutations, const Cell *cell,
 }
 
 /* If failed, return NULL. */
-double *spn_alloc_site_tensors(const int num_atoms, const int tensor_rank) {
+double *spn_alloc_site_tensors(int const num_atoms, int const tensor_rank) {
     double *ret;
     if (tensor_rank == 0) {
         if ((ret = (double *)malloc(sizeof(double) * num_atoms)) == NULL) {
@@ -332,22 +302,22 @@ double *spn_alloc_site_tensors(const int num_atoms, const int tensor_rank) {
 /* is_axial: If true, tensors with tensor_rank==1 do not change by */
 /*           spatial inversion */
 static MagneticSymmetry *get_operations(
-    const Symmetry *sym_nonspin, const Cell *cell, const int with_time_reversal,
-    const int is_axial, const double symprec, const double mag_symprec) {
+    Symmetry const *sym_nonspin, Cell const *cell, int const with_time_reversal,
+    int const is_axial, double const symprec, double const mag_symprec) {
     MagneticSymmetry *magnetic_symmetry;
     int i, j, k, sign, num_sym, found, determined, max_size;
     double pos[3];
     MatINT *rotations;
     VecDBL *trans;
     int *spin_flips;
-    double(*rotations_cart)[3][3];
+    double (*rotations_cart)[3][3];
     double inv_lat[3][3];
 
     rotations_cart = NULL;
 
     /* Site tensors in cartesian */
-    if ((rotations_cart = (double(*)[3][3])malloc(sizeof(double[3][3]) *
-                                                  sym_nonspin->size)) == NULL) {
+    if ((rotations_cart = (double (*)[3][3])malloc(
+             sizeof(double[3][3]) * sym_nonspin->size)) == NULL) {
         goto err;
     }
     mat_inverse_matrix_d3(inv_lat, cell->lattice, 0);
@@ -553,16 +523,16 @@ static MagneticSymmetry *get_operations(
 // Return permutation tables `permutations` such that the p-th operation
 // in `magnetic_symmetry` maps site-`i` to site-`permutations[p * cell->size +
 // * i]`. If failed, return NULL.
-static int *get_symmetry_permutations(const MagneticSymmetry *magnetic_symmetry,
-                                      const Cell *cell,
-                                      const int with_time_reversal,
-                                      const int is_axial, const double symprec,
-                                      const double mag_symprec) {
+static int *get_symmetry_permutations(MagneticSymmetry const *magnetic_symmetry,
+                                      Cell const *cell,
+                                      int const with_time_reversal,
+                                      int const is_axial, double const symprec,
+                                      double const mag_symprec) {
     int p, i, j;
     int *permutations;
     double scalar;
     double pos[3], vector[3], diff[3];
-    double(*rotations_cart)[3][3];
+    double (*rotations_cart)[3][3];
 
     rotations_cart = NULL;
     permutations = NULL;
@@ -573,7 +543,7 @@ static int *get_symmetry_permutations(const MagneticSymmetry *magnetic_symmetry,
     }
 
     /* Site tensors in cartesian */
-    if ((rotations_cart = (double(*)[3][3])malloc(
+    if ((rotations_cart = (double (*)[3][3])malloc(
              sizeof(double[3][3]) * magnetic_symmetry->size)) == NULL) {
         free(permutations);
         permutations = NULL;
@@ -648,8 +618,8 @@ static int *get_symmetry_permutations(const MagneticSymmetry *magnetic_symmetry,
 }
 
 // Return equivalent_atoms. If failed, return NULL.
-static int *get_orbits(const int *permutations, const int num_sym,
-                       const int num_atoms) {
+static int *get_orbits(int const *permutations, int const num_sym,
+                       int const num_atoms) {
     int s, i;
     int *equivalent_atoms;
 
@@ -677,12 +647,12 @@ static int *get_orbits(const int *permutations, const int num_sym,
 
 /* Return sign in {-1, 1} such that `sign * spin'_j == spin_k` */
 /* If spin_j and spin_k are not the same dimension, return 0 */
-static int get_operation_sign_on_scalar(const double spin_j,
-                                        const double spin_k,
-                                        const double rot_cart[3][3],
-                                        const int with_time_reversal,
-                                        const int is_axial,
-                                        const double mag_symprec) {
+static int get_operation_sign_on_scalar(double const spin_j,
+                                        double const spin_k,
+                                        double const rot_cart[3][3],
+                                        int const with_time_reversal,
+                                        int const is_axial,
+                                        double const mag_symprec) {
     int timerev;
     double spin_j_ops;
 
@@ -702,12 +672,12 @@ static int get_operation_sign_on_scalar(const double spin_j,
 /* If v_j and v_k are not transformed each other, return 0 */
 /* is_axial: Non-collinear magnetic moment v'_j = |detR|R v_j */
 /* !is_axial: Usual vector: v'_j = R v_j */
-static int get_operation_sign_on_vector(const int j, const int k,
-                                        const double *vectors,
-                                        const double rot_cart[3][3],
-                                        const int with_time_reversal,
-                                        const int is_axial,
-                                        const double mag_symprec) {
+static int get_operation_sign_on_vector(int const j, int const k,
+                                        double const *vectors,
+                                        double const rot_cart[3][3],
+                                        int const with_time_reversal,
+                                        int const is_axial,
+                                        double const mag_symprec) {
     int s, timerev;
     double vec_j_ops[3], diff[3];
 
@@ -727,9 +697,9 @@ static int get_operation_sign_on_vector(const int j, const int k,
 
 /* Apply `idx`th operation in `magnetic_symmetry` to position. */
 static void apply_symmetry_to_position(double pos_dst[3],
-                                       const double pos_src[3],
-                                       const int rot[3][3],
-                                       const double trans[3]) {
+                                       double const pos_src[3],
+                                       int const rot[3][3],
+                                       double const trans[3]) {
     int k;
     mat_multiply_matrix_vector_id3(pos_dst, rot, pos_src);
     for (k = 0; k < 3; k++) {
@@ -738,11 +708,11 @@ static void apply_symmetry_to_position(double pos_dst[3],
 }
 
 /* tensor_rank=0 case */
-static double apply_symmetry_to_site_scalar(const double src,
-                                            const double rot_cart[3][3],
-                                            const int timerev,
-                                            const int with_time_reversal,
-                                            const int is_axial) {
+static double apply_symmetry_to_site_scalar(double const src,
+                                            double const rot_cart[3][3],
+                                            int const timerev,
+                                            int const with_time_reversal,
+                                            int const is_axial) {
     double det, dst;
 
     dst = (with_time_reversal && timerev) ? -src : src;
@@ -755,12 +725,12 @@ static double apply_symmetry_to_site_scalar(const double src,
 }
 
 /* tensor_rank=1 case */
-static void apply_symmetry_to_site_vector(double dst[3], const int idx,
-                                          const double *tensors,
-                                          const double rot_cart[3][3],
-                                          const int timerev,
-                                          const int with_time_reversal,
-                                          const int is_axial) {
+static void apply_symmetry_to_site_vector(double dst[3], int const idx,
+                                          double const *tensors,
+                                          double const rot_cart[3][3],
+                                          int const timerev,
+                                          int const with_time_reversal,
+                                          int const is_axial) {
     int s;
     double det;
     double vec[3];
@@ -782,8 +752,8 @@ static void apply_symmetry_to_site_vector(double dst[3], const int idx,
 }
 
 void set_rotations_in_cartesian(double (*rotations_cart)[3][3],
-                                const double lattice[3][3],
-                                const MagneticSymmetry *magnetic_symmetry) {
+                                double const lattice[3][3],
+                                MagneticSymmetry const *magnetic_symmetry) {
     int i;
     double inv_lat[3][3];
 
@@ -796,11 +766,11 @@ void set_rotations_in_cartesian(double (*rotations_cart)[3][3],
     }
 }
 
-static int is_zero(const double a, const double mag_symprec) {
+static int is_zero(double const a, double const mag_symprec) {
     return mat_Dabs(a) < mag_symprec;
 }
 
-static int is_zero_d3(const double a[3], const double mag_symprec) {
+static int is_zero_d3(double const a[3], double const mag_symprec) {
     int i;
     for (i = 0; i < 3; i++) {
         if (!is_zero(a[i], mag_symprec)) {
diff --git a/src/spin.h b/src/spin.h
index c440f8897..e6ea5736b 100644
--- a/src/spin.h
+++ b/src/spin.h
@@ -1,36 +1,6 @@
-/* Copyright (C) 2012 Atsushi Togo */
-/* All rights reserved. */
-
-/* This file is part of spglib. */
-
-/* Redistribution and use in source and binary forms, with or without */
-/* modification, are permitted provided that the following conditions */
-/* are met: */
-
-/* * Redistributions of source code must retain the above copyright */
-/*   notice, this list of conditions and the following disclaimer. */
-
-/* * Redistributions in binary form must reproduce the above copyright */
-/*   notice, this list of conditions and the following disclaimer in */
-/*   the documentation and/or other materials provided with the */
-/*   distribution. */
-
-/* * Neither the name of the spglib project nor the names of its */
-/*   contributors may be used to endorse or promote products derived */
-/*   from this software without specific prior written permission. */
-
-/* THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS */
-/* "AS IS" AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT */
-/* LIMITED TO, THE IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS */
-/* FOR A PARTICULAR PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL THE */
-/* COPYRIGHT HOLDER OR CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, */
-/* INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, */
-/* BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; */
-/* LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER */
-/* CAUSED AND ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT */
-/* LIABILITY, OR TORT (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN */
-/* ANY WAY OUT OF THE USE OF THIS SOFTWARE, EVEN IF ADVISED OF THE */
-/* POSSIBILITY OF SUCH DAMAGE. */
+// Copyright (C) 2012 Atsushi Togo
+// This file is part of spglib.
+// SPDX-License-Identifier: BSD-3-Clause
 
 #ifndef __spin_H__
 #define __spin_H__
@@ -58,14 +28,14 @@
  */
 MagneticSymmetry *spn_get_operations_with_site_tensors(
     int **equivalent_atoms, int **permutations, double prim_lattice[3][3],
-    const Symmetry *sym_nonspin, const Cell *cell, const int with_time_reversal,
-    const int is_axial, const double symprec, const double angle_tolerance,
-    const double mag_symprec);
+    Symmetry const *sym_nonspin, Cell const *cell, int const with_time_reversal,
+    int const is_axial, double const symprec, double const angle_tolerance,
+    double const mag_symprec);
 VecDBL *spn_collect_pure_translations_from_magnetic_symmetry(
-    const MagneticSymmetry *sym_msg);
-Cell *spn_get_idealized_cell(const int *permutations, const Cell *cell,
-                             const MagneticSymmetry *magnetic_symmetry,
-                             const int with_time_reversal, const int is_axial);
-double *spn_alloc_site_tensors(const int num_atoms, const int tensor_rank);
+    MagneticSymmetry const *sym_msg);
+Cell *spn_get_idealized_cell(int const *permutations, Cell const *cell,
+                             MagneticSymmetry const *magnetic_symmetry,
+                             int const with_time_reversal, int const is_axial);
+double *spn_alloc_site_tensors(int const num_atoms, int const tensor_rank);
 
 #endif
diff --git a/src/symmetry.c b/src/symmetry.c
index b200b1277..f6a8d2d57 100644
--- a/src/symmetry.c
+++ b/src/symmetry.c
@@ -1,36 +1,6 @@
-/* Copyright (C) 2008 Atsushi Togo */
-/* All rights reserved. */
-
-/* This file is part of spglib. */
-
-/* Redistribution and use in source and binary forms, with or without */
-/* modification, are permitted provided that the following conditions */
-/* are met: */
-
-/* * Redistributions of source code must retain the above copyright */
-/*   notice, this list of conditions and the following disclaimer. */
-
-/* * Redistributions in binary form must reproduce the above copyright */
-/*   notice, this list of conditions and the following disclaimer in */
-/*   the documentation and/or other materials provided with the */
-/*   distribution. */
-
-/* * Neither the name of the spglib project nor the names of its */
-/*   contributors may be used to endorse or promote products derived */
-/*   from this software without specific prior written permission. */
-
-/* THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS */
-/* "AS IS" AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT */
-/* LIMITED TO, THE IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS */
-/* FOR A PARTICULAR PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL THE */
-/* COPYRIGHT HOLDER OR CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, */
-/* INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, */
-/* BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; */
-/* LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER */
-/* CAUSED AND ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT */
-/* LIABILITY, OR TORT (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN */
-/* ANY WAY OUT OF THE USE OF THIS SOFTWARE, EVEN IF ADVISED OF THE */
-/* POSSIBILITY OF SUCH DAMAGE. */
+// Copyright (C) 2008 Atsushi Togo
+// This file is part of spglib.
+// SPDX-License-Identifier: BSD-3-Clause
 
 #include "symmetry.h"
 
@@ -62,61 +32,61 @@ static int relative_axes[][3] = {
 
 static int identity[3][3] = {{1, 0, 0}, {0, 1, 0}, {0, 0, 1}};
 
-static int get_index_with_least_atoms(const Cell *cell);
-static VecDBL *get_translation(const int rot[3][3], const Cell *cell,
-                               const double symprec, const int is_identity);
-static Symmetry *get_operations(const Cell *primitive, const double symprec,
-                                const double angle_symprec);
-static Symmetry *reduce_operation(const Cell *primitive,
-                                  const Symmetry *symmetry,
-                                  const double symprec,
-                                  const double angle_symprec,
-                                  const int is_pure_trans);
-static int search_translation_part(int atoms_found[], const Cell *cell,
-                                   const int rot[3][3],
-                                   const int min_atom_index,
-                                   const double origin[3], const double symprec,
-                                   const int is_identity);
-static int search_pure_translations(int atoms_found[], const Cell *cell,
-                                    const double trans[3],
-                                    const double symprec);
-static int is_overlap_all_atoms(const double test_trans[3], const int rot[3][3],
-                                const Cell *cell, const double symprec,
-                                const int is_identity);
+static int get_index_with_least_atoms(Cell const *cell);
+static VecDBL *get_translation(int const rot[3][3], Cell const *cell,
+                               double const symprec, int const is_identity);
+static Symmetry *get_operations(Cell const *primitive, double const symprec,
+                                double const angle_symprec);
+static Symmetry *reduce_operation(Cell const *primitive,
+                                  Symmetry const *symmetry,
+                                  double const symprec,
+                                  double const angle_symprec,
+                                  int const is_pure_trans);
+static int search_translation_part(int atoms_found[], Cell const *cell,
+                                   int const rot[3][3],
+                                   int const min_atom_index,
+                                   double const origin[3], double const symprec,
+                                   int const is_identity);
+static int search_pure_translations(int atoms_found[], Cell const *cell,
+                                    double const trans[3],
+                                    double const symprec);
+static int is_overlap_all_atoms(double const test_trans[3], int const rot[3][3],
+                                Cell const *cell, double const symprec,
+                                int const is_identity);
 static PointSymmetry transform_pointsymmetry(
-    const PointSymmetry *point_sym_prim, const double new_lattice[3][3],
-    const double original_lattice[3][3]);
-static Symmetry *get_space_group_operations(const PointSymmetry *lattice_sym,
-                                            const Cell *primitive,
-                                            const double symprec);
-static void set_axes(int axes[3][3], const int a1, const int a2, const int a3);
-static PointSymmetry get_lattice_symmetry(const Cell *cell,
-                                          const double symprec,
-                                          const double angle_symprec);
-static int is_identity_metric(const double metric_rotated[3][3],
-                              const double metric_orig[3][3],
-                              const double symprec, const double angle_symprec);
-static double get_angle(const double metric[3][3], const int i, const int j);
+    PointSymmetry const *point_sym_prim, double const new_lattice[3][3],
+    double const original_lattice[3][3]);
+static Symmetry *get_space_group_operations(PointSymmetry const *lattice_sym,
+                                            Cell const *primitive,
+                                            double const symprec);
+static void set_axes(int axes[3][3], int const a1, int const a2, int const a3);
+static PointSymmetry get_lattice_symmetry(Cell const *cell,
+                                          double const symprec,
+                                          double const angle_symprec);
+static int is_identity_metric(double const metric_rotated[3][3],
+                              double const metric_orig[3][3],
+                              double const symprec, double const angle_symprec);
+static double get_angle(double const metric[3][3], int const i, int const j);
 
 /* get_translation, search_translation_part and search_pure_translations */
 /* are duplicated to get the if statement outside the nested loops */
 /* I have not tested if it is better in efficiency. */
-static VecDBL *get_layer_translation(const int rot[3][3], const Cell *cell,
-                                     const double symprec,
-                                     const int is_identity);
-static int search_layer_translation_part(int atoms_found[], const Cell *cell,
-                                         const int rot[3][3],
-                                         const int min_atom_index,
-                                         const double origin[3],
-                                         const double symprec,
-                                         const int is_identity);
-static int search_layer_pure_translations(int atoms_found[], const Cell *cell,
-                                          const double trans[3],
-                                          const int periodic_axes[2],
-                                          const double symprec);
+static VecDBL *get_layer_translation(int const rot[3][3], Cell const *cell,
+                                     double const symprec,
+                                     int const is_identity);
+static int search_layer_translation_part(int atoms_found[], Cell const *cell,
+                                         int const rot[3][3],
+                                         int const min_atom_index,
+                                         double const origin[3],
+                                         double const symprec,
+                                         int const is_identity);
+static int search_layer_pure_translations(int atoms_found[], Cell const *cell,
+                                          double const trans[3],
+                                          int const periodic_axes[2],
+                                          double const symprec);
 
 /* Return NULL if failed */
-Symmetry *sym_alloc_symmetry(const int size) {
+Symmetry *sym_alloc_symmetry(int const size) {
     Symmetry *symmetry;
 
     symmetry = NULL;
@@ -126,7 +96,7 @@ Symmetry *sym_alloc_symmetry(const int size) {
     }
 
     if ((symmetry = (Symmetry *)malloc(sizeof(Symmetry))) == NULL) {
-        warning_print("spglib: Memory could not be allocated ");
+        warning_memory("symmetry");
         return NULL;
     }
 
@@ -134,18 +104,16 @@ Symmetry *sym_alloc_symmetry(const int size) {
     symmetry->rot = NULL;
     symmetry->trans = NULL;
 
-    if ((symmetry->rot = (int(*)[3][3])malloc(sizeof(int[3][3]) * size)) ==
+    if ((symmetry->rot = (int (*)[3][3])malloc(sizeof(int[3][3]) * size)) ==
         NULL) {
-        warning_print("spglib: Memory could not be allocated ");
-        warning_print("(line %d, %s).\n", __LINE__, __FILE__);
+        warning_memory("symmetry->rot");
         free(symmetry);
         symmetry = NULL;
         return NULL;
     }
-    if ((symmetry->trans = (double(*)[3])malloc(sizeof(double[3]) * size)) ==
+    if ((symmetry->trans = (double (*)[3])malloc(sizeof(double[3]) * size)) ==
         NULL) {
-        warning_print("spglib: Memory could not be allocated ");
-        warning_print("(line %d, %s).\n", __LINE__, __FILE__);
+        warning_memory("symmetry->trans");
         free(symmetry->rot);
         symmetry->rot = NULL;
         free(symmetry);
@@ -167,7 +135,7 @@ void sym_free_symmetry(Symmetry *symmetry) {
 }
 
 /* Return NULL if failed */
-MagneticSymmetry *sym_alloc_magnetic_symmetry(const int size) {
+MagneticSymmetry *sym_alloc_magnetic_symmetry(int const size) {
     MagneticSymmetry *symmetry;
 
     symmetry = NULL;
@@ -178,7 +146,7 @@ MagneticSymmetry *sym_alloc_magnetic_symmetry(const int size) {
 
     if ((symmetry = (MagneticSymmetry *)malloc(sizeof(MagneticSymmetry))) ==
         NULL) {
-        warning_print("spglib: Memory could not be allocated ");
+        warning_memory("symmetry");
         return NULL;
     }
 
@@ -187,18 +155,16 @@ MagneticSymmetry *sym_alloc_magnetic_symmetry(const int size) {
     symmetry->trans = NULL;
     symmetry->timerev = NULL;
 
-    if ((symmetry->rot = (int(*)[3][3])malloc(sizeof(int[3][3]) * size)) ==
+    if ((symmetry->rot = (int (*)[3][3])malloc(sizeof(int[3][3]) * size)) ==
         NULL) {
-        warning_print("spglib: Memory could not be allocated ");
-        warning_print("(line %d, %s).\n", __LINE__, __FILE__);
+        warning_memory("symmetry->rot");
         free(symmetry);
         symmetry = NULL;
         return NULL;
     }
-    if ((symmetry->trans = (double(*)[3])malloc(sizeof(double[3]) * size)) ==
+    if ((symmetry->trans = (double (*)[3])malloc(sizeof(double[3]) * size)) ==
         NULL) {
-        warning_print("spglib: Memory could not be allocated ");
-        warning_print("(line %d, %s).\n", __LINE__, __FILE__);
+        warning_memory("symmetry->trans");
         free(symmetry->rot);
         symmetry->rot = NULL;
         free(symmetry);
@@ -206,8 +172,7 @@ MagneticSymmetry *sym_alloc_magnetic_symmetry(const int size) {
         return NULL;
     }
     if ((symmetry->timerev = (int *)malloc(sizeof(int *) * size)) == NULL) {
-        warning_print("spglib: Memory could not be allocated ");
-        warning_print("(line %d, %s).\n", __LINE__, __FILE__);
+        warning_memory("symmetry->timerev");
         free(symmetry->rot);
         symmetry->rot = NULL;
         free(symmetry->trans);
@@ -232,22 +197,22 @@ void sym_free_magnetic_symmetry(MagneticSymmetry *symmetry) {
 }
 
 /* Return NULL if failed */
-Symmetry *sym_get_operation(const Cell *primitive, const double symprec,
-                            const double angle_tolerance) {
+Symmetry *sym_get_operation(Cell const *primitive, double const symprec,
+                            double const angle_tolerance) {
     debug_print("sym_get_operations:\n");
 
     return get_operations(primitive, symprec, angle_tolerance);
 }
 
 /* Return NULL if failed */
-Symmetry *sym_reduce_operation(const Cell *primitive, const Symmetry *symmetry,
-                               const double symprec,
-                               const double angle_tolerance) {
+Symmetry *sym_reduce_operation(Cell const *primitive, Symmetry const *symmetry,
+                               double const symprec,
+                               double const angle_tolerance) {
     return reduce_operation(primitive, symmetry, symprec, angle_tolerance, 0);
 }
 
 /* Return NULL if failed */
-VecDBL *sym_get_pure_translation(const Cell *cell, const double symprec) {
+VecDBL *sym_get_pure_translation(Cell const *cell, double const symprec) {
     int multi;
     VecDBL *pure_trans;
 
@@ -261,20 +226,16 @@ VecDBL *sym_get_pure_translation(const Cell *cell, const double symprec) {
         pure_trans = get_layer_translation(identity, cell, symprec, 1);
     }
     if (pure_trans == NULL) {
-        warning_print("spglib: get_translation failed (line %d, %s).\n",
-                      __LINE__, __FILE__);
+        debug_print("spglib: get_translation failed.\n");
         return NULL;
     }
 
     multi = pure_trans->size;
     if ((cell->size / multi) * multi == cell->size) {
-        debug_print("  sym_get_pure_translation: pure_trans->size = %d\n",
+        debug_print("spglib: sym_get_pure_translation: pure_trans->size = %d\n",
                     multi);
     } else {
-        ;
-        warning_print(
-            "spglib: Finding pure translation failed (line %d, %s).\n",
-            __LINE__, __FILE__);
+        warning_print("spglib: Finding pure translation failed.\n");
         warning_print("        cell->size %d, multi %d\n", cell->size, multi);
     }
 
@@ -282,9 +243,9 @@ VecDBL *sym_get_pure_translation(const Cell *cell, const double symprec) {
 }
 
 /* Return NULL if failed */
-VecDBL *sym_reduce_pure_translation(const Cell *cell, const VecDBL *pure_trans,
-                                    const double symprec,
-                                    const double angle_tolerance) {
+VecDBL *sym_reduce_pure_translation(Cell const *cell, VecDBL const *pure_trans,
+                                    double const symprec,
+                                    double const angle_tolerance) {
     int i, multi;
     Symmetry *symmetry, *symmetry_reduced;
     VecDBL *pure_trans_reduced;
@@ -342,8 +303,8 @@ VecDBL *sym_reduce_pure_translation(const Cell *cell, const VecDBL *pure_trans,
 /* 3) The spacegroup operations for the primitive cell are */
 /*    transformed to those of original input cells, if the input cell */
 /*    was not a primitive cell. */
-static Symmetry *get_operations(const Cell *primitive, const double symprec,
-                                const double angle_symprec) {
+static Symmetry *get_operations(Cell const *primitive, double const symprec,
+                                double const angle_symprec) {
     PointSymmetry lattice_sym;
     Symmetry *symmetry;
 
@@ -365,11 +326,11 @@ static Symmetry *get_operations(const Cell *primitive, const double symprec,
 }
 
 /* Return NULL if failed */
-static Symmetry *reduce_operation(const Cell *primitive,
-                                  const Symmetry *symmetry,
-                                  const double symprec,
-                                  const double angle_symprec,
-                                  const int is_pure_trans) {
+static Symmetry *reduce_operation(Cell const *primitive,
+                                  Symmetry const *symmetry,
+                                  double const symprec,
+                                  double const angle_symprec,
+                                  int const is_pure_trans) {
     int i, j, num_sym;
     Symmetry *sym_reduced;
     PointSymmetry point_symmetry;
@@ -436,8 +397,8 @@ static Symmetry *reduce_operation(const Cell *primitive,
 /* Look for the translations which satisfy the input symmetry operation. */
 /* This function is heaviest in this code. */
 /* Return NULL if failed */
-static VecDBL *get_translation(const int rot[3][3], const Cell *cell,
-                               const double symprec, const int is_identity) {
+static VecDBL *get_translation(int const rot[3][3], Cell const *cell,
+                               double const symprec, int const is_identity) {
     int i, j, k, min_atom_index, num_trans;
     int *is_found;
     double origin[3];
@@ -450,7 +411,7 @@ static VecDBL *get_translation(const int rot[3][3], const Cell *cell,
     trans = NULL;
 
     if ((is_found = (int *)malloc(sizeof(int) * cell->size)) == NULL) {
-        warning_print("spglib: Memory could not be allocated ");
+        warning_memory("is_found");
         return NULL;
     }
 
@@ -498,11 +459,11 @@ static VecDBL *get_translation(const int rot[3][3], const Cell *cell,
 }
 
 /* Returns -1 on failure. */
-static int search_translation_part(int atoms_found[], const Cell *cell,
-                                   const int rot[3][3],
-                                   const int min_atom_index,
-                                   const double origin[3], const double symprec,
-                                   const int is_identity) {
+static int search_translation_part(int atoms_found[], Cell const *cell,
+                                   int const rot[3][3],
+                                   int const min_atom_index,
+                                   double const origin[3], double const symprec,
+                                   int const is_identity) {
     int i, j, num_trans, is_overlap;
     double trans[3];
     OverlapChecker *checker;
@@ -552,9 +513,9 @@ static int search_translation_part(int atoms_found[], const Cell *cell,
     return -1;
 }
 
-static int search_pure_translations(int atoms_found[], const Cell *cell,
-                                    const double trans[3],
-                                    const double symprec) {
+static int search_pure_translations(int atoms_found[], Cell const *cell,
+                                    double const trans[3],
+                                    double const symprec) {
     int i, j, num_trans, i_atom, initial_atom;
     int *copy_atoms_found;
     double vec[3];
@@ -606,9 +567,9 @@ static int search_pure_translations(int atoms_found[], const Cell *cell,
 /* Thoroughly confirms that a given symmetry operation is a symmetry. */
 /* This is a convenient wrapper around ovl_check_total_overlap. */
 /* -1: Error.  0: Not a symmetry.  1: Is a symmetry. */
-static int is_overlap_all_atoms(const double trans[3], const int rot[3][3],
-                                const Cell *cell, const double symprec,
-                                const int is_identity) {
+static int is_overlap_all_atoms(double const trans[3], int const rot[3][3],
+                                Cell const *cell, double const symprec,
+                                int const is_identity) {
     OverlapChecker *checker;
     int result;
 
@@ -632,14 +593,14 @@ static int is_overlap_all_atoms(const double trans[3], const int rot[3][3],
     return result;
 }
 
-static int get_index_with_least_atoms(const Cell *cell) {
+static int get_index_with_least_atoms(Cell const *cell) {
     int i, j, min, min_index;
     int *mapping;
 
     mapping = NULL;
 
     if ((mapping = (int *)malloc(sizeof(int) * cell->size)) == NULL) {
-        warning_print("spglib: Memory could not be allocated ");
+        warning_memory("mapping");
         return -1;
     }
 
@@ -674,9 +635,9 @@ static int get_index_with_least_atoms(const Cell *cell) {
 /* Look for the translations which satisfy the input symmetry operation. */
 /* This function is heaviest in this code. */
 /* Return NULL if failed */
-static VecDBL *get_layer_translation(const int rot[3][3], const Cell *cell,
-                                     const double symprec,
-                                     const int is_identity) {
+static VecDBL *get_layer_translation(int const rot[3][3], Cell const *cell,
+                                     double const symprec,
+                                     int const is_identity) {
     int i, j, k, min_atom_index, num_trans;
     int *is_found;
     double origin[3];
@@ -689,7 +650,7 @@ static VecDBL *get_layer_translation(const int rot[3][3], const Cell *cell,
     trans = NULL;
 
     if ((is_found = (int *)malloc(sizeof(int) * cell->size)) == NULL) {
-        warning_print("spglib: Memory could not be allocated ");
+        warning_memory("is_found");
         return NULL;
     }
 
@@ -739,12 +700,12 @@ static VecDBL *get_layer_translation(const int rot[3][3], const Cell *cell,
 }
 
 /* Returns -1 on failure. */
-static int search_layer_translation_part(int atoms_found[], const Cell *cell,
-                                         const int rot[3][3],
-                                         const int min_atom_index,
-                                         const double origin[3],
-                                         const double symprec,
-                                         const int is_identity) {
+static int search_layer_translation_part(int atoms_found[], Cell const *cell,
+                                         int const rot[3][3],
+                                         int const min_atom_index,
+                                         double const origin[3],
+                                         double const symprec,
+                                         int const is_identity) {
     int i, j, num_trans, is_overlap;
     double trans[3];
     OverlapChecker *checker;
@@ -794,10 +755,10 @@ static int search_layer_translation_part(int atoms_found[], const Cell *cell,
     return -1;
 }
 
-static int search_layer_pure_translations(int atoms_found[], const Cell *cell,
-                                          const double trans[3],
-                                          const int periodic_axes[2],
-                                          const double symprec) {
+static int search_layer_pure_translations(int atoms_found[], Cell const *cell,
+                                          double const trans[3],
+                                          int const periodic_axes[2],
+                                          double const symprec) {
     int i, j, num_trans, i_atom, initial_atom;
     int *copy_atoms_found;
     double vec[3];
@@ -848,9 +809,9 @@ static int search_layer_pure_translations(int atoms_found[], const Cell *cell,
 }
 
 /* Return NULL if failed */
-static Symmetry *get_space_group_operations(const PointSymmetry *lattice_sym,
-                                            const Cell *primitive,
-                                            const double symprec) {
+static Symmetry *get_space_group_operations(PointSymmetry const *lattice_sym,
+                                            Cell const *primitive,
+                                            double const symprec) {
     int i, j, num_sym, total_num_sym;
     VecDBL **trans;
     Symmetry *symmetry;
@@ -862,7 +823,7 @@ static Symmetry *get_space_group_operations(const PointSymmetry *lattice_sym,
 
     if ((trans = (VecDBL **)malloc(sizeof(VecDBL *) * lattice_sym->size)) ==
         NULL) {
-        warning_print("spglib: Memory could not be allocated ");
+        warning_memory("trans");
         return NULL;
     }
 
@@ -924,9 +885,9 @@ static Symmetry *get_space_group_operations(const PointSymmetry *lattice_sym,
 }
 
 /* lattice_sym.size = 0 is returned if failed. */
-static PointSymmetry get_lattice_symmetry(const Cell *cell,
-                                          const double symprec,
-                                          const double angle_symprec) {
+static PointSymmetry get_lattice_symmetry(Cell const *cell,
+                                          double const symprec,
+                                          double const angle_symprec) {
     int i, j, k, attempt, num_sym, aperiodic_axis;
     double angle_tol;
     int axes[3][3];
@@ -1003,17 +964,15 @@ static PointSymmetry get_lattice_symmetry(const Cell *cell,
                                            angle_tol)) {
                         if ((aperiodic_axis == -1 && num_sym >= 48) ||
                             (aperiodic_axis != -1 && num_sym >= 24)) {
-                            warning_print(
-                                "spglib: Too many lattice symmetries was "
+                            debug_print(
+                                "spglib: Too many lattice symmetries were "
                                 "found.\n");
                             if (angle_tol > 0) {
                                 angle_tol *= ANGLE_REDUCE_RATE;
-                                warning_print(
-                                    "        Reduce angle tolerance to %f\n",
+                                debug_print(
+                                    "        Reducing angle tolerance to %f\n",
                                     angle_tol);
                             }
-                            warning_print("        (line %d, %s).\n", __LINE__,
-                                          __FILE__);
                             goto next_attempt;
                         }
 
@@ -1039,10 +998,10 @@ static PointSymmetry get_lattice_symmetry(const Cell *cell,
     return lattice_sym;
 }
 
-static int is_identity_metric(const double metric_rotated[3][3],
-                              const double metric_orig[3][3],
-                              const double symprec,
-                              const double angle_symprec) {
+static int is_identity_metric(double const metric_rotated[3][3],
+                              double const metric_orig[3][3],
+                              double const symprec,
+                              double const angle_symprec) {
     int i, j, k;
     int elem_sets[3][2] = {{0, 1}, {0, 2}, {1, 2}};
     double cos1, cos2, x, length_ave2, sin_dtheta2;
@@ -1090,7 +1049,7 @@ static int is_identity_metric(const double metric_rotated[3][3],
     return 0;
 }
 
-static double get_angle(const double metric[3][3], const int i, const int j) {
+static double get_angle(double const metric[3][3], int const i, int const j) {
     double length_i, length_j;
 
     length_i = sqrt(metric[i][i]);
@@ -1100,8 +1059,8 @@ static double get_angle(const double metric[3][3], const int i, const int j) {
 }
 
 static PointSymmetry transform_pointsymmetry(
-    const PointSymmetry *lat_sym_orig, const double new_lattice[3][3],
-    const double original_lattice[3][3]) {
+    PointSymmetry const *lat_sym_orig, double const new_lattice[3][3],
+    double const original_lattice[3][3]) {
     int i, size;
     double trans_mat[3][3], inv_mat[3][3], drot[3][3];
     PointSymmetry lat_sym_new;
@@ -1123,8 +1082,7 @@ static PointSymmetry transform_pointsymmetry(
             mat_cast_matrix_3d_to_3i(lat_sym_new.rot[size], drot);
             if (abs(mat_get_determinant_i3(lat_sym_new.rot[size])) != 1) {
                 warning_print(
-                    "spglib: A point symmetry operation is not unimodular.");
-                warning_print("(line %d, %s).\n", __LINE__, __FILE__);
+                    "spglib: A point symmetry operation is not unimodular.\n");
                 goto err;
             }
             size++;
@@ -1133,8 +1091,7 @@ static PointSymmetry transform_pointsymmetry(
 
     if (!(lat_sym_orig->size == size)) {
         warning_print(
-            "spglib: Some of point symmetry operations were dropped.");
-        warning_print("(line %d, %s).\n", __LINE__, __FILE__);
+            "spglib: Some of point symmetry operations were dropped.\n");
     }
 
     lat_sym_new.size = size;
@@ -1146,7 +1103,7 @@ static PointSymmetry transform_pointsymmetry(
 
 // @brief Set an integer matrix to `axes`. Three integer vectors are specified
 //        by indices of array `symmetry.c:relative_axes`.
-static void set_axes(int axes[3][3], const int a1, const int a2, const int a3) {
+static void set_axes(int axes[3][3], int const a1, int const a2, int const a3) {
     int i;
     for (i = 0; i < 3; i++) {
         axes[i][0] = relative_axes[a1][i];
diff --git a/src/symmetry.h b/src/symmetry.h
index 3b0bbb788..9378a5de0 100644
--- a/src/symmetry.h
+++ b/src/symmetry.h
@@ -1,36 +1,6 @@
-/* Copyright (C) 2008 Atsushi Togo */
-/* All rights reserved. */
-
-/* This file is part of spglib. */
-
-/* Redistribution and use in source and binary forms, with or without */
-/* modification, are permitted provided that the following conditions */
-/* are met: */
-
-/* * Redistributions of source code must retain the above copyright */
-/*   notice, this list of conditions and the following disclaimer. */
-
-/* * Redistributions in binary form must reproduce the above copyright */
-/*   notice, this list of conditions and the following disclaimer in */
-/*   the documentation and/or other materials provided with the */
-/*   distribution. */
-
-/* * Neither the name of the spglib project nor the names of its */
-/*   contributors may be used to endorse or promote products derived */
-/*   from this software without specific prior written permission. */
-
-/* THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS */
-/* "AS IS" AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT */
-/* LIMITED TO, THE IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS */
-/* FOR A PARTICULAR PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL THE */
-/* COPYRIGHT HOLDER OR CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, */
-/* INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, */
-/* BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; */
-/* LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER */
-/* CAUSED AND ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT */
-/* LIABILITY, OR TORT (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN */
-/* ANY WAY OUT OF THE USE OF THIS SOFTWARE, EVEN IF ADVISED OF THE */
-/* POSSIBILITY OF SUCH DAMAGE. */
+// Copyright (C) 2008 Atsushi Togo
+// This file is part of spglib.
+// SPDX-License-Identifier: BSD-3-Clause
 
 #ifndef __symmetry_H__
 #define __symmetry_H__
@@ -56,18 +26,19 @@ typedef struct {
     int size;
 } PointSymmetry;
 
-Symmetry *sym_alloc_symmetry(const int size);
-void sym_free_symmetry(Symmetry *symmetry);
-MagneticSymmetry *sym_alloc_magnetic_symmetry(const int size);
+Symmetry *sym_alloc_symmetry(int const size);
+SPG_API_TEST void sym_free_symmetry(Symmetry *symmetry);
+MagneticSymmetry *sym_alloc_magnetic_symmetry(int const size);
 void sym_free_magnetic_symmetry(MagneticSymmetry *symmetry);
-Symmetry *sym_get_operation(const Cell *primitive, const double symprec,
-                            const double angle_tolerance);
-Symmetry *sym_reduce_operation(const Cell *primitive, const Symmetry *symmetry,
-                               const double symprec,
-                               const double angle_tolerance);
-VecDBL *sym_get_pure_translation(const Cell *cell, const double symprec);
-VecDBL *sym_reduce_pure_translation(const Cell *cell, const VecDBL *pure_trans,
-                                    const double symprec,
-                                    const double angle_tolerance);
+SPG_API_TEST Symmetry *sym_get_operation(Cell const *primitive,
+                                         double const symprec,
+                                         double const angle_tolerance);
+Symmetry *sym_reduce_operation(Cell const *primitive, Symmetry const *symmetry,
+                               double const symprec,
+                               double const angle_tolerance);
+VecDBL *sym_get_pure_translation(Cell const *cell, double const symprec);
+VecDBL *sym_reduce_pure_translation(Cell const *cell, VecDBL const *pure_trans,
+                                    double const symprec,
+                                    double const angle_tolerance);
 
 #endif
diff --git a/src/version.h.in b/src/version.h.in
index 6c89c120d..355342e52 100644
--- a/src/version.h.in
+++ b/src/version.h.in
@@ -1,36 +1,6 @@
-/* Copyright (C) 2015 Atsushi Togo */
-/* All rights reserved. */
-
-/* This file is part of spglib. */
-
-/* Redistribution and use in source and binary forms, with or without */
-/* modification, are permitted provided that the following conditions */
-/* are met: */
-
-/* * Redistributions of source code must retain the above copyright */
-/*   notice, this list of conditions and the following disclaimer. */
-
-/* * Redistributions in binary form must reproduce the above copyright */
-/*   notice, this list of conditions and the following disclaimer in */
-/*   the documentation and/or other materials provided with the */
-/*   distribution. */
-
-/* * Neither the name of the spglib project nor the names of its */
-/*   contributors may be used to endorse or promote products derived */
-/*   from this software without specific prior written permission. */
-
-/* THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS */
-/* "AS IS" AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT */
-/* LIMITED TO, THE IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS */
-/* FOR A PARTICULAR PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL THE */
-/* COPYRIGHT HOLDER OR CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, */
-/* INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, */
-/* BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; */
-/* LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER */
-/* CAUSED AND ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT */
-/* LIABILITY, OR TORT (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN */
-/* ANY WAY OUT OF THE USE OF THIS SOFTWARE, EVEN IF ADVISED OF THE */
-/* POSSIBILITY OF SUCH DAMAGE. */
+// Copyright (C) 2015 Atsushi Togo
+// This file is part of spglib.
+// SPDX-License-Identifier: BSD-3-Clause
 
 #ifndef __version_H__
 #define __version_H__
diff --git a/test/CMakeLists.txt b/test/CMakeLists.txt
index 14517faa9..73e6bedac 100644
--- a/test/CMakeLists.txt
+++ b/test/CMakeLists.txt
@@ -1,47 +1,290 @@
-enable_language(CXX)
-include(GoogleTest)
+cmake_minimum_required(VERSION 3.25...3.29)
+
+#[=============================================================================[
+#                           Basic project definition                           #
+]=============================================================================]
+
+list(APPEND CMAKE_MESSAGE_CONTEXT Test)
+project(Spglib_Test
+        LANGUAGES CXX C
+)
 
 set(CMAKE_CXX_STANDARD 11)
-set(CMAKE_CXX_STANDARD_REQUIRED True)
+set(CMAKE_CXX_STANDARD_REQUIRED ON)
+set(CMAKE_CXX_EXTENSIONS OFF)
+set(CMAKE_C_STANDARD 11)
+set(CMAKE_C_STANDARD_REQUIRED ON)
+set(CMAKE_C_EXTENSIONS OFF)
+
+#[=============================================================================[
+#                                   Options                                   #
+]=============================================================================]
+
+include(CMakeDependentOption)
+include(FeatureSummary)
+
+option(SPGLIB_TEST_COVERAGE "Spglib: Test with coverage" OFF)
+set(SPGLIB_USE_SANITIZER "" CACHE STRING "Spglib: Sanitizer used in compilation")
+option(SPGLIB_WITH_Fortran "Spglib: Build Fortran interface" OFF)
+option(SPGLIB_WITH_Python "Spglib: Build Python interface" OFF)
+add_feature_info(Coverage SPGLIB_TEST_COVERAGE "Compile with test coverage")
+mark_as_advanced(
+        SPGLIB_TEST_COVERAGE
+        SPGLIB_USE_SANITIZER
+)
+
+#[=============================================================================[
+#                            Project configuration                            #
+]=============================================================================]
+
+if (SPGLIB_WITH_Fortran)
+    enable_language(Fortran)
+endif ()
+if (SPGLIB_TEST_COVERAGE)
+    target_compile_options(Spglib_symspg PRIVATE --coverage)
+    target_link_options(Spglib_symspg PUBLIC --coverage)
+    if (SPGLIB_WITH_Fortran)
+        target_compile_options(Spglib_fortran PRIVATE --coverage)
+        target_link_options(Spglib_fortran PUBLIC --coverage)
+    endif ()
+    if (SPGLIB_WITH_Python)
+        target_compile_options(Spglib_python PRIVATE --coverage)
+        target_link_options(Spglib_python PUBLIC --coverage)
+    endif ()
+endif ()
+if (SPGLIB_USE_SANITIZER)
+    if (CMAKE_CXX_COMPILER_ID MATCHES "(Intel|MSVC)")
+        message(WARNING "Sanitizers not supported on: ${CMAKE_CXX_COMPILER_ID}")
+    else ()
+        string(TOLOWER ${SPGLIB_USE_SANITIZER} SPGLIB_USE_SANITIZER)
+        target_compile_options(Spglib_symspg PRIVATE
+                -fsanitize=${SPGLIB_USE_SANITIZER}
+        )
+        target_link_options(Spglib_symspg PUBLIC
+                -fsanitize=${SPGLIB_USE_SANITIZER}
+        )
+    endif ()
+endif ()
+
+#[=============================================================================[
+#                              External packages                              #
+]=============================================================================]
+
+set(external_libs)
+include(FetchContent)
+
+# Get Spglib if it's run as stand-alone project
+if (NOT TARGET Spglib::symspg)
+    set(spglib_find_package_args)
+    if (SPGLIB_WITH_Fortran)
+        list(APPEND
+                COMPONENTS Fortran
+        )
+    endif ()
+    find_package(Spglib REQUIRED CONFIG ${spglib_find_package_args})
+endif ()
 
-# Define/clear local variables to be used
-set(ctest_labels "")
+set(BUILD_GMOCK OFF)
+set(INSTALL_GTEST OFF)
+set(gtest_disable_pthreads ON)
+FetchContent_Declare(GTest
+        GIT_REPOSITORY https://github.com/google/googletest
+        GIT_TAG v1.15.2
+        FIND_PACKAGE_ARGS CONFIG
+)
+
+find_package(Threads REQUIRED)
+if (SPGLIB_WITH_Python)
+    find_package(Python 3.9 REQUIRED)
+endif ()
+
+FetchContent_MakeAvailable(GTest)
+include(GoogleTest)
+
+#[=============================================================================[
+#                               Main definition                               #
+]=============================================================================]
+
+enable_testing()
+
+if (WIN32 AND CMAKE_VERSION VERSION_LESS 3.27)
+    message(FATAL_ERROR "Cannot reliably test for windows with CMake < 3.27")
+endif ()
 
 # Define the test framework
 add_executable(Spglib_tests)
 set_target_properties(Spglib_tests PROPERTIES
-		OUTPUT_NAME test_suite
-		)
+        OUTPUT_NAME test_suite
+)
+if (SPGLIB_WITH_Fortran)
+    add_executable(Spglib_Fortran_tests)
+    set_target_properties(Spglib_Fortran_tests PROPERTIES
+            OUTPUT_NAME test_suite_fortran
+    )
+endif ()
+
+# Basic configuration for Spglib_tests
 target_sources(Spglib_tests PRIVATE
-		utils.c
-		)
-target_link_libraries(Spglib_tests
-		PRIVATE Spglib_symspg
-		PRIVATE GTest::gtest GTest::gtest_main
-		PRIVATE Threads::Threads
-		)
+        utils.c
+)
+target_link_libraries(Spglib_tests PRIVATE
+        Spglib::symspg
+        GTest::gtest GTest::gtest_main
+        Threads::Threads
+)
 target_include_directories(Spglib_tests
-		PRIVATE ${CMAKE_CURRENT_SOURCE_DIR})
+        PRIVATE ${CMAKE_CURRENT_SOURCE_DIR}
+)
 
 # Define a helper function to configure the google tests
-function(configure_spglib_tests)
-	cmake_parse_arguments(ARGS
-			""
-			"TARGET"
-			"LABELS;SOURCES"
-			${ARGN})
-
-	target_sources(${ARGS_TARGET} PRIVATE ${ARGS_SOURCES})
-	gtest_add_tests(TARGET ${ARGS_TARGET}
-			SOURCES ${ARGS_SOURCES}
-			TEST_LIST google_tests)
-	foreach (g_test IN LISTS google_tests)
-		set_tests_properties(${g_test} PROPERTIES
-				LABELS "${ARGS_LABELS}")
-	endforeach ()
+function(Spglib_add_gtest)
+    #[===[.md
+    # Spglib_add_gtest
+
+    Internal helper for adding GTest tests with appropriate labels
+
+    ## Synopsis
+    ```cmake
+    Spglib_add_gtest(TARGET <target> SOURCES <files>
+            [LABELS <label1> <label2>])
+    ```
+
+    ## Options
+
+    `TARGET`
+      GTest target
+
+    `SOURCES`
+      Additional sources to add
+
+    `LABELS`
+      Additional labels to be added
+
+    ]===]
+
+    list(APPEND CMAKE_MESSAGE_CONTEXT "Spglib_add_gtest")
+
+    set(ARGS_Options)
+    set(ARGS_OneValue
+            TARGET
+    )
+    set(ARGS_MultiValue
+            LABELS
+            SOURCES
+    )
+    cmake_parse_arguments(PARSE_ARGV 0 ARGS "${ARGS_Options}" "${ARGS_OneValue}" "${ARGS_MultiValue}")
+
+    target_sources(${ARGS_TARGET} PRIVATE ${ARGS_SOURCES})
+    gtest_add_tests(TARGET ${ARGS_TARGET}
+            SOURCES ${ARGS_SOURCES}
+            TEST_LIST google_tests
+    )
+
+    # Set test labels
+    get_directory_property(test_labels LABELS)
+    list(APPEND test_labels ${ARGS_LABELS})
+    set_tests_properties(${google_tests} PROPERTIES
+            LABELS "${test_labels}"
+    )
+    if (CMAKE_VERSION VERSION_GREATER_EQUAL 3.27)
+        # https://stackoverflow.com/a/77990416
+        set_property(TEST ${google_tests} APPEND PROPERTY
+                ENVIRONMENT_MODIFICATION "PATH=path_list_prepend:$<JOIN:$<TARGET_RUNTIME_DLL_DIRS:Spglib_tests>,\;>"
+        )
+    endif ()
+endfunction()
+
+function(Spglib_add_test test)
+    #[===[.md
+    # Spglib_add_test
+
+    Internal helper for adding functional tests specific for Spglib
+
+    ## Synopsis
+    ```cmake
+    Spglib_add_test(<name>
+            [TEST_NAME <test_name>]
+            [LABELS <label1> <label2>]
+            [TEST_COMMAND <arg1> <arg2>]
+            )
+    ```
+
+    ## Options
+
+    `<name>`
+      Path to the CMake project to be executed relative to `${CMAKE_CURRENT_SOURCE_DIR}`
+
+    `TEST_NAME` [Default: `<name>`]
+      Name for the test to be used as the ctest name
+
+    `LABELS`
+      Additional labels to be added
+
+    `TEST_COMMAND`
+      Test command to use instead of ctest
+
+    ]===]
+
+    list(APPEND CMAKE_MESSAGE_CONTEXT "Spglib_add_test")
+
+    set(ARGS_Options)
+    set(ARGS_OneValue
+            TEST_NAME
+    )
+    set(ARGS_MultiValue
+            LABELS
+            TEST_COMMAND
+    )
+    cmake_parse_arguments(PARSE_ARGV 1 ARGS "${ARGS_Options}" "${ARGS_OneValue}" "${ARGS_MultiValue}")
+    # Check required/optional arguments
+    if (ARGC LESS 1)
+        message(FATAL_ERROR "Missing test name")
+    endif ()
+    if (NOT DEFINED ARGS_TEST_NAME)
+        set(ARGS_TEST_NAME ${test})
+    endif ()
+    if (NOT DEFINED ARGS_TEST_COMMAND)
+        set(ARGS_TEST_COMMAND
+                ${CMAKE_CTEST_COMMAND} --test-dir ${CMAKE_CURRENT_BINARY_DIR}/${test} --output-on-failure
+        )
+    endif ()
+
+    set(extra_args)
+    if (Spglib_IS_TOP_LEVEL)
+        list(APPEND extra_args
+                -DFETCHCONTENT_TRY_FIND_PACKAGE_MODE=ALWAYS
+                # Generated Config file point to binary targets until it is installed
+                -DSpglib_ROOT=${Spglib_BINARY_DIR}
+                -DFETCHCONTENT_SOURCE_DIR_SPGLIB=${Spglib_SOURCE_DIR}
+        )
+    endif ()
+    list(APPEND extra_args
+            -DSPGLIB_WITH_Fortran=${SPGLIB_WITH_Fortran}
+    )
+    set(compiler_args)
+    foreach (lang IN ITEMS C CXX Fortran)
+        if (DEFINED CMAKE_${lang}_COMPILER)
+            list(APPEND compiler_args -DCMAKE_${lang}_COMPILER=${CMAKE_${lang}_COMPILER})
+        endif ()
+    endforeach ()
+
+    add_test(NAME ${ARGS_TEST_NAME}
+            COMMAND ${CMAKE_CTEST_COMMAND} --build-and-test ${CMAKE_CURRENT_SOURCE_DIR}/${test}
+            ${CMAKE_CURRENT_BINARY_DIR}/${test}
+            # Use the same build environment as the current runner
+            --build-generator "${CMAKE_GENERATOR}"
+            --build-options
+            ${compiler_args} ${extra_args}
+            --test-command ${ARGS_TEST_COMMAND}
+    )
+    set_tests_properties(${ARGS_TEST_NAME} PROPERTIES
+            LABELS "${ARGS_LABELS}"
+    )
 endfunction()
 
 # Add the individual tests types
 add_subdirectory(unit)
 add_subdirectory(integration)
 add_subdirectory(functional)
+add_subdirectory(package)
+add_subdirectory(example)
diff --git a/test/README.md b/test/README.md
index c6b3fef57..7002f6f66 100644
--- a/test/README.md
+++ b/test/README.md
@@ -1,57 +1,106 @@
-# Test Spglib with googletest
+# Spglib test-suite
+
+The main Spglib test-suite is a standalone CMake project that can be executed on a pre-installed Spglib package or as
+part of the main Spglib project. On top of this, there are language-dependent test-suites, e.g. `pytest` for the Python
+bindings, and a [`tmt` test layer][tmt-section] that orchestrates all tests across each test-suite.
 
 ## Requirements
 
 - CMake >= 3.11
-- (Googletest is automatically prepared with [FetchContent](https://cmake.org/cmake/help/latest/module/FetchContent.html) if not available)
+- [`Googletest`] (downloaded via `FetchContent` if not available)
+- Optional:
+  - `tmt`: to execute the tmt tests locally. Currently only Fedora-like systems are [supported][tmt-2557]
+  - `[test]` python optional dependency: to execute python tests
+
+## Folder structure
+
+We organize the test-suite as follows:
+
+- `unit`: Unit tests that test small individual components of the code-base
+- `integration`: Integration tests that test the interplay between the units and the external dependencies. (Currently
+  the api binding tests are not covered here, but in `functional`)
+- `functional`: Functional tests that test the physical correctness and how the user would actually interact with the
+  library
+- `example`: Standalone example project tests. These are symlinked to `../example` folder
+- `package`: Packaging tests that check the supported methods that the project can be imported
+
+## Ctest layer
+
+All tests are either implemented within the `ctest` test-suite layer or they are indirectly called by it. There can be
+discrepancy in what and how the tests are executed, e.g. the project source being tested in `package` tests, and these
+differences are being covered by the [`tmt` test layer][tmt-section].
 
-## How to run single test
+Tests on the `ctest` layer are implemented in a few methods:
 
-In the `test` folder of the build directory (e.g. `build/test`), run the specific test executable.
-For example, to run `SymmetrySearch.test_spg_get_symmetry`
+- as `Googletest` individual tests: `unit`, `functional`, `integration`
+- as standalone CMake projects invoked by [`ctest --build-and-test`]: `example`, `package`
+- as standalone test-suite invoked directly by ctest: `pytest`
+
+### How to build the ctest project
+
+There are two ways of building and executing the ctest test-suite:
+
+- Build as part of the main Spglib project with `SPGLIB_WITH_TESTS=ON`. This tests the main Spglib project that is being
+  built
+- Build as standalone project, i.e. running the typical cmake workflow in this test folder
+  ```console
+  $ cmake -B ./build
+  $ cmake --build ./build
+  $ ctest --test-dir ./build
+  ```
+  This tests the Spglib project that is already installed on the system via `find_package`, or that `FetchContent`
+  points to
+
+### How to run specific tests
+
+You can find a full list of available tests by running:
 
 ```console
-In the build_directory
-$ ctest -R "SymmetrySearch.test_spg_get_symmetry"
+$ ctest --test-dir ./build -N
 ```
 
-You can use any regex expression, e.g. `-R "SymmetrySearch\..*"` to run the whole test_suite of
-`SymmetrySearch`. You can also use the labels provided in `ctest --print-labels`, e.g.:
+The `-N` can also be used to check the effect of the test filtering by regex/labels.
+
+The tests are also organized by labels which you can find a list of using:
 
 ```console
-$ ctest -L unint_tests
+$ ctest --test-dir ./build --print-labels
 ```
 
-If you use debuggers like gdb or lldb, recompile with `CMAKE_BUILD_TYPE=Debug`.
+To select specific tests, you can either use regex `-R` (simplest being just the name of the test), or the labels `-L`:
 
 ```console
-$ cmake -S . -B build -DCMAKE_BUILD_TYPE=Debug
+$ ctest --test-dir ./build -R "SymmetrySearch.test_spg_get_symmetry"
+$ ctest --test-dir ./build -L unit_tests
 ```
 
-## How to add a new test file
+### How to add tests
 
-1. Create `<your_test_suite_name>.cpp`
-2. Append `<your_test_suite_name>.cpp` to the `CTests` executable sources in the [current CMakeLists.txt](CMakeLists.txt)
+First you have to consider what is being tested and if it is a `unit`/`functional`/`integration` etc. test. After that,
+depending on the type of test you either need to:
 
-## How to add test
+- Add or expand a `<gtest_testsuite_name>.cpp` file with appropriate link in the folder's `CMakeLists.txt` file. The
+  content of the `<gtest_testsuite_name>.cpp` looks like:
+  ```cpp
+  #include <gtest/gtest.h>
 
-`test/<your_test_suite_name>.cpp`
+  extern "C" {
+    #include "spglib.h"
+  }
 
-```cpp
-#include <gtest/gtest.h>
+  TEST(<gtest_testsuite_name>, <test_name>) {
+      // ASSERT_EQ(a, b)
+      // ASSERT_NE(a, b)
+      // ASSERT_TRUE(a)
+  }
+  ```
+- Add an example CMake project. It should be buildable by itself with optional/minimal integrated tests. Use the
+  [`tmt` test layer][tmt-section] to do more complex test checks.
+- Add or expand a language-specific test. Make sure the test-suite is included as an `add_test` inside `ctest`
 
-extern "C" {
-  #include "spglib.h"
-}
-
-TEST(<your_test_suite_name>, <test_name>) {
-    // ASSERT_EQ(a, b)
-    // ASSERT_NE(a, b)
-    // ASSERT_TRUE(a)
-}
-```
+### Other notes
 
-## VSCode setting
+#### VSCode setting
 
 Although Googletest is automatically prepared, you may need to install it locally to highlight structs and functions.
 
@@ -91,7 +140,7 @@ The `launch.json` below runs a single test with a debugger:
 }
 ```
 
-## Utility functions for preparing structures
+#### Utility functions for preparing structures
 
 When you find a doubtful `cell` with Python API, the following python snippets will be useful to prepare a test case for Python testing and C testing.
 
@@ -169,11 +218,96 @@ def print_cpp_cell(cell):
             contents.append(f"    {magmoms[i][0]:.8f}, {magmoms[i][1]:.8f}, {magmoms[i][2]:.8f},")
         contents.append("};")
 
-    contents.append(f"int num_atom = {len(positions)};")
+    contents.append(f"int num_atoms = {len(positions)};")
 
     print("\n".join(contents))
 ```
 
+#### Exposing API for unit tests
+
+Normally all functions outside of the exported `spglib.h` are not exposed, but for the purposes of unit testing, we need
+access to these. Currently, we don't know a clear way of resolving this issue, but we know two ways of addressing this:
+
+- Building Spglib as a static library for linking to the test-suite
+- Use a macro `SPG_API_TEST` that expands to `SPG_API` when building unit tests
+
+We have opted for the latter approach for now, so keep in mind when writing unit tests to include `SPG_API_TEST`
+directive.
+
+## Tmt test-suite
+
+The [`tmt`] test layer is primarily for orchestrating and running all the tests in arbitrary environments, e.g. in the
+CI, post packaging, in the Fedora-CI, etc. Although this test-suite is currently limited to fedora-like environments,
+there are plans to [expand this][tmt-2557] to arbitrary systems soon.
+
+The `tmt` tests-suite is composed of `plans` (a collection of `tests` with a common preparation step) and individual
+`tests`, all of which are defined in the `.fmf` files.
+
+### Introspecting tmt tests/plans
+
+After installing `tmt` from PyPI or other sources, you can do basic inspection of the tests/plans, even if the OS does
+not support actual execution of the tests.
+
+The `.fmf` files are simply yaml files with [folder structure inheritance][fmf-inheritance], and to view the actual
+generated yaml-like content use:
+
+```console
+$ fmf show --path ./
+```
+
+:::{note}
+The `--path` in `fmf` is equivalent to the `--root` in `tmt` and it points to the fmf tree root (the folder that
+contains `.fmf/version` file) that you wish to introspect.
+:::
+
+To view the actual plans/tests use:
+
+```console
+$ tmt --root ./ tests show
+$ tmt --root ../.distro plans show
+```
+
+### Executing tests
+
+The tmt tests are primarily executed within the [testing-farm] environment through [packit] or other downstream like
+Fedora-CI. But you can also interact with it [directly][tmt-cli], e.g.
+
+```console
+$ tmt --root ../.distro run --all plans --name full
+```
+
+:::{note}
+The tests are currently assuming Spglib is already installed on the system. Standalone plans that compile Spglib as a
+preparation step is yet to be designed.
+:::
+
+You can alter these executions by adding individual steps, e.g. if you want to change the provision step so that you run
+in a container you can add a `provision` step in the middle like:
+
+```console
+$ tmt --root ../.distro run --all provision --how container --image=fedora:rawhide plans --name full
+```
+
+### Designing tmt tests/plans
+
+At the bare minimum, you can simply design a test that executes the test-suite, see `pytest.fmf` for example. For more
+complex testing we use [`beakerlib`], which basically provides a structured way of executing bash commands and check the
+results and stdout. These tests are found as `<test>.sh`, the simplest reference being that of `ctest.sh`.
+
 ## Resources
 
-- <https://google.github.io/googletest/>
+- [`Googletest`]
+- [`tmt`]
+- [`beakerlib` manual]
+
+[fmf-inheritance]: https://fmf.readthedocs.io/en/stable/features.html#inheritance
+[packit]: https://packit.dev
+[testing-farm]: https://docs.testing-farm.io/Testing%20Farm/0.1/index.html
+[tmt-2557]: https://github.com/teemtee/tmt/pull/2557
+[tmt-cli]: https://tmt.readthedocs.io/en/stable/stories/cli.html#command-line
+[tmt-section]: #tmt-test-suite
+[`beakerlib`]: https://github.com/beakerlib/beakerlib
+[`beakerlib` manual]: https://beakerlib.readthedocs.io/en/latest/manual.html
+[`ctest --build-and-test`]: https://cmake.org/cmake/help/latest/manual/ctest.1.html#build-and-test-mode
+[`googletest`]: https://google.github.io/googletest
+[`tmt`]: https://tmt.readthedocs.io/en/stable/index.html
diff --git a/test/ctest.fmf b/test/ctest.fmf
new file mode 100644
index 000000000..24bb55155
--- /dev/null
+++ b/test/ctest.fmf
@@ -0,0 +1,12 @@
+tag: [ cmake ]
+require:
+  - cmake
+  - rsync
+  - gcc
+  - gcc-c++
+  - gcc-fortran
+  - pkgconf
+  - git
+framework: beakerlib
+path: /
+test: ./ctest.sh
diff --git a/test/ctest.sh b/test/ctest.sh
new file mode 100755
index 000000000..13e0ca796
--- /dev/null
+++ b/test/ctest.sh
@@ -0,0 +1,24 @@
+#!/bin/bash
+# vim: dict+=/usr/share/beakerlib/dictionary.vim cpt=.,w,b,u,t,i,k
+# shellcheck disable=all
+source /usr/share/beakerlib/beakerlib.sh || exit 1
+
+rlJournalStart
+  rlPhaseStartSetup
+    rlRun "tmp=\$(mktemp -d)" 0 "Create tmp directory"
+	rlRun "rsync -rL ./ $tmp" 0 "Copy test-suite project"
+    rlRun "pushd $tmp"
+    rlRun "set -o pipefail"
+  rlPhaseEnd
+
+  rlPhaseStartTest
+   	rlRun "cmake -B ./build -DSPGLIB_WITH_Fortran=ON" 0 "CMake configure"
+   	rlRun "cmake --build ./build" 0 "CMake build"
+   	rlRun "ctest --test-dir ./build --output-on-failure" 0 "Run CTest"
+  rlPhaseEnd
+
+  rlPhaseStartCleanup
+    rlRun "popd"
+    rlRun "rm -r $tmp" 0 "Remove tmp directory"
+  rlPhaseEnd
+rlJournalEnd
diff --git a/test/example/CMakeLists.txt b/test/example/CMakeLists.txt
new file mode 100644
index 000000000..71ca67b05
--- /dev/null
+++ b/test/example/CMakeLists.txt
@@ -0,0 +1,32 @@
+set_property(DIRECTORY APPEND
+        PROPERTY LABELS example
+)
+
+set(test_list
+        c_api
+)
+if (SPGLIB_WITH_Fortran)
+    list(APPEND test_list
+            fortran_api
+    )
+endif ()
+
+foreach (test IN LISTS test_list)
+    Spglib_add_test(${test}
+            TEST_NAME example-${test}
+            TEST_COMMAND ${CMAKE_CURRENT_BINARY_DIR}/${test}/example && ${CMAKE_CURRENT_BINARY_DIR}/${test}/example_full
+    )
+endforeach ()
+
+if (SPGLIB_WITH_Python)
+    add_test(NAME example-python
+            COMMAND ${Python_EXECUTABLE} -Werror ${CMAKE_CURRENT_SOURCE_DIR}/python_api/example.py
+    )
+    add_test(NAME example-python-full
+            COMMAND ${Python_EXECUTABLE} -Werror ${CMAKE_CURRENT_SOURCE_DIR}/python_api/example_full.py
+    )
+    set_property(TEST example-python example-python-full
+            APPEND PROPERTY
+            ENVIRONMENT PYTHONPATH=${Spglib_Python_BINARY_DIR}
+    )
+endif ()
diff --git a/test/example/c_api/CMakeLists.txt b/test/example/c_api/CMakeLists.txt
new file mode 100644
index 000000000..191314d9c
--- /dev/null
+++ b/test/example/c_api/CMakeLists.txt
@@ -0,0 +1,27 @@
+cmake_minimum_required(VERSION 3.25...3.29)
+project(example_spglib LANGUAGES C)
+
+set(CMAKE_C_STANDARD 11)
+set(CMAKE_C_STANDARD_REQUIRED ON)
+set(CMAKE_C_EXTENSIONS OFF)
+
+find_package(Spglib REQUIRED)
+
+add_executable(example example.c)
+add_executable(example_full example_full.c)
+
+target_link_libraries(example PRIVATE Spglib::symspg)
+target_link_libraries(example_full PRIVATE Spglib::symspg)
+
+# Windows is weird like that :/
+# https://stackoverflow.com/a/73550650
+if (CMAKE_IMPORT_LIBRARY_SUFFIX)
+    add_custom_command(TARGET example POST_BUILD
+            COMMAND ${CMAKE_COMMAND} -E copy $<TARGET_RUNTIME_DLLS:example> $<TARGET_FILE_DIR:example>
+            COMMAND_EXPAND_LISTS
+    )
+    add_custom_command(TARGET example_full POST_BUILD
+            COMMAND ${CMAKE_COMMAND} -E copy $<TARGET_RUNTIME_DLLS:example_full> $<TARGET_FILE_DIR:example_full>
+            COMMAND_EXPAND_LISTS
+    )
+endif ()
diff --git a/example/c_api/README.md b/test/example/c_api/README.md
similarity index 100%
rename from example/c_api/README.md
rename to test/example/c_api/README.md
diff --git a/example/c_api/example.c b/test/example/c_api/example.c
similarity index 96%
rename from example/c_api/example.c
rename to test/example/c_api/example.c
index fca8fdfb0..63d419cb3 100644
--- a/example/c_api/example.c
+++ b/test/example/c_api/example.c
@@ -5,7 +5,7 @@
 int main(int argc, char* argv[]) {
     SpglibDataset* dataset;
     int i, j;
-    const char wl[26] = "abcdefghijklmnopqrstuvwxyz";
+    char const wl[26] = "abcdefghijklmnopqrstuvwxyz";
 
     // Wurtzite structure (P6_3mc)
     double lattice[3][3] = {
diff --git a/example/c_api/example_full.c b/test/example/c_api/example_full.c
similarity index 92%
rename from example/c_api/example_full.c
rename to test/example/c_api/example_full.c
index 433021e8e..9225444c6 100644
--- a/example/c_api/example_full.c
+++ b/test/example/c_api/example_full.c
@@ -1,4 +1,5 @@
 #include <stdio.h>
+#include <stdlib.h>
 
 #include "spglib.h"
 
@@ -20,21 +21,24 @@ static void example_spg_get_dataset(void);
 static void example_layer_spg_get_dataset(void);
 static void example_spg_get_ir_reciprocal_mesh(void);
 static void example_spg_get_error_message(void);
-static void show_spg_dataset(double lattice[3][3], const double origin_shift[3],
-                             double position[][3], const int num_atom,
-                             const int types[]);
+static void show_spg_dataset(double lattice[3][3], double const origin_shift[3],
+                             double position[][3], int const num_atom,
+                             int const types[]);
 static void show_layer_spg_dataset(double lattice[3][3],
-                                   const double origin_shift[3],
-                                   double position[][3], const int num_atom,
-                                   const int types[], const int aperiodic_axis,
-                                   const double symprec);
+                                   double const origin_shift[3],
+                                   double position[][3], int const num_atom,
+                                   int const types[], int const aperiodic_axis,
+                                   double const symprec);
 static void show_cell(double lattice[3][3], double position[][3],
-                      const int types[], const int num_atom);
+                      int const types[], int const num_atom);
 static void sub_spg_standardize_cell(double lattice[3][3], double position[][3],
-                                     int types[], const int num_atom,
-                                     const double symprec,
-                                     const int to_primitive,
-                                     const int no_idealize);
+                                     int types[], int const num_atom,
+                                     double const symprec,
+                                     int const to_primitive,
+                                     int const no_idealize);
+
+// Windows C compilers do not accept variable length array. Need to use a macro
+#define max_size -1
 
 int main(int argc, char *argv[]) {
     example_spg_find_primitive_BCC();
@@ -357,7 +361,8 @@ static void example_spg_get_symmetry(void) {
         {0.3, 0.3, 0.5},  {0.7, 0.7, 0.5},  {0.2, 0.8, 0.75}, {0.8, 0.2, 0.75}};
     int types[] = {1, 1, 2, 2, 2, 2, 1, 1, 2, 2, 2, 2};
     int num_atom = 12;
-    int max_size = 50;
+#undef max_size
+#define max_size 50
     int rotation[max_size][3][3];
     double translation[max_size][3];
 
@@ -388,7 +393,8 @@ static void example_spg_get_symmetry_with_collinear_spin(void) {
     int equivalent_atoms[2];
     double spins[2];
     int num_atom = 2;
-    int max_size = 300;
+#undef max_size
+#define max_size 300
     int rotation[max_size][3][3];
     double translation[max_size][3];
 
@@ -526,11 +532,12 @@ static void example_spg_get_ir_reciprocal_mesh(void) {
     };
     int types[] = {1, 1, 2, 2, 2, 2};
     int num_atom = 6;
-    int m = 40;
-    int mesh[] = {m, m, m};
+#undef max_size
+#define max_size 40
+    int mesh[] = {max_size, max_size, max_size};
     int is_shift[] = {1, 1, 1};
-    int grid_address[m * m * m][3];
-    int grid_mapping_table[m * m * m];
+    int grid_address[max_size * max_size * max_size][3];
+    int grid_mapping_table[max_size * max_size * max_size];
 
     printf(
         "*** Example of spg_get_ir_reciprocal_mesh of Rutile structure ***:\n");
@@ -562,14 +569,14 @@ static void example_spg_get_error_message(void) {
     }
 }
 
-static void show_spg_dataset(double lattice[3][3], const double origin_shift[3],
-                             double position[][3], const int num_atom,
-                             const int types[]) {
+static void show_spg_dataset(double lattice[3][3], double const origin_shift[3],
+                             double position[][3], int const num_atom,
+                             int const types[]) {
     SpglibDataset *dataset;
     char ptsymbol[6];
     int pt_trans_mat[3][3];
 
-    const char *wl = "abcdefghijklmnopqrstuvwxyz";
+    char const *wl = "abcdefghijklmnopqrstuvwxyz";
 
     for (int i = 0; i < num_atom; i++) {
         for (int j = 0; j < 3; j++) {
@@ -616,15 +623,15 @@ static void show_spg_dataset(double lattice[3][3], const double origin_shift[3],
 }
 
 static void show_layer_spg_dataset(double lattice[3][3],
-                                   const double origin_shift[3],
-                                   double position[][3], const int num_atom,
-                                   const int types[], const int aperiodic_axis,
-                                   const double symprec) {
+                                   double const origin_shift[3],
+                                   double position[][3], int const num_atom,
+                                   int const types[], int const aperiodic_axis,
+                                   double const symprec) {
     SpglibDataset *dataset;
     char ptsymbol[6];
     int pt_trans_mat[3][3];
 
-    const char *wl = "abcdefghijklmnopqrstuvwxyz";
+    char const *wl = "abcdefghijklmnopqrstuvwxyz";
 
     for (int i = 0; i < num_atom; i++) {
         for (int j = 0; j < 3; j++) {
@@ -672,12 +679,15 @@ static void show_layer_spg_dataset(double lattice[3][3],
 }
 
 static void sub_spg_standardize_cell(double lattice[3][3], double position[][3],
-                                     int types[], const int num_atom,
-                                     const double symprec,
-                                     const int to_primitive,
-                                     const int no_idealize) {
-    double lat[3][3], pos[4 * num_atom][3];
-    int typ[4 * num_atom];
+                                     int types[], int const num_atom,
+                                     double const symprec,
+                                     int const to_primitive,
+                                     int const no_idealize) {
+    double lat[3][3], (*pos)[3];
+    int *typ;
+
+    pos = (double (*)[3])malloc(sizeof(double[3]) * 4 * num_atom);
+    typ = (int *)malloc(sizeof(int) * 4 * num_atom);
 
     for (int i = 0; i < 3; i++) {
         lat[i][0] = lattice[i][0];
@@ -716,10 +726,15 @@ static void sub_spg_standardize_cell(double lattice[3][3], double position[][3],
     for (int i = 0; i < num_primitive_atom; i++) {
         printf("%f %f %f\n", pos[i][0], pos[i][1], pos[i][2]);
     }
+
+    free(typ);
+    typ = NULL;
+    free(pos);
+    pos = NULL;
 }
 
 static void show_cell(double lattice[3][3], double position[][3],
-                      const int types[], const int num_atom) {
+                      int const types[], int const num_atom) {
     printf("Lattice parameter:\n");
     for (int i = 0; i < 3; i++) {
         printf("%f %f %f\n", lattice[0][i], lattice[1][i], lattice[2][i]);
diff --git a/example/c_api/frequency.dat b/test/example/c_api/frequency.dat
similarity index 100%
rename from example/c_api/frequency.dat
rename to test/example/c_api/frequency.dat
diff --git a/test/example/fortran_api/CMakeLists.txt b/test/example/fortran_api/CMakeLists.txt
new file mode 100644
index 000000000..207162c47
--- /dev/null
+++ b/test/example/fortran_api/CMakeLists.txt
@@ -0,0 +1,10 @@
+cmake_minimum_required(VERSION 3.25...3.29)
+project(example_spglib LANGUAGES Fortran)
+
+find_package(Spglib REQUIRED COMPONENTS fortran)
+
+add_executable(example example.F90)
+add_executable(example_full example_full.F90)
+
+target_link_libraries(example PRIVATE Spglib::fortran)
+target_link_libraries(example_full PRIVATE Spglib::fortran)
diff --git a/example/fortran_api/README.md b/test/example/fortran_api/README.md
similarity index 100%
rename from example/fortran_api/README.md
rename to test/example/fortran_api/README.md
diff --git a/example/fortran_api/example.F90 b/test/example/fortran_api/example.F90
similarity index 100%
rename from example/fortran_api/example.F90
rename to test/example/fortran_api/example.F90
diff --git a/example/fortran_api/example_full.F90 b/test/example/fortran_api/example_full.F90
similarity index 100%
rename from example/fortran_api/example_full.F90
rename to test/example/fortran_api/example_full.F90
diff --git a/example/python_api/README.md b/test/example/python_api/README.md
similarity index 100%
rename from example/python_api/README.md
rename to test/example/python_api/README.md
diff --git a/test/example/python_api/example.py b/test/example/python_api/example.py
new file mode 100644
index 000000000..e38a26946
--- /dev/null
+++ b/test/example/python_api/example.py
@@ -0,0 +1,30 @@
+"""Example to use get_symmetry_dataset with Wurtzite structure input (P6_3mc)."""
+
+from spglib import get_symmetry_dataset
+
+lattice = [[3.111, 0, 0], [-1.5555, 2.6942050311733885, 0], [0, 0, 4.988]]
+position = [
+    [1.0 / 3, 2.0 / 3, 0.0],
+    [2.0 / 3, 1.0 / 3, 0.5],
+    [1.0 / 3, 2.0 / 3, 0.6181],
+    [2.0 / 3, 1.0 / 3, 0.1181],
+]
+types = [1, 1, 2, 2]
+symprec = 1e-5
+
+cell = (lattice, position, types)
+dataset = get_symmetry_dataset(cell, symprec=symprec)
+
+print(f"International symbol: {dataset.international} ({dataset.number})")
+print(f"Hall symbol: {dataset.hall}")
+print("Wyckoff letters: ", end="")
+print(" ".join([f"{w}" for w in dataset.wyckoffs]))
+print("Equivalent atoms:")
+for i, equiv_atom in enumerate(dataset.equivalent_atoms):
+    print(f"{i} -> {equiv_atom}")
+print("Space group operations:")
+for i, (r, t) in enumerate(zip(dataset.rotations, dataset.translations)):
+    print(f"--- {i + 1} ---")
+    for vec in r:
+        print(f"{vec[0]:2d} {vec[1]:2d} {vec[2]:2d}")
+    print(f"{t[0]:.5f} {t[1]:.5f} {t[2]:.5f}")
diff --git a/example/python_api/example_full.py b/test/example/python_api/example_full.py
similarity index 94%
rename from example/python_api/example_full.py
rename to test/example/python_api/example_full.py
index 7cb63107e..99d56c47e 100644
--- a/example/python_api/example_full.py
+++ b/test/example/python_api/example_full.py
@@ -151,31 +151,29 @@ def main():
     dataset = spglib.get_symmetry_dataset(rutile)
     print("[get_symmetry_dataset] ['international']")
     print(
-        "  Spacegroup of Rutile is %s (%d)."
-        % (dataset["international"], dataset["number"]),
+        "  Spacegroup of Rutile is %s (%d)." % (dataset.international, dataset.number),
     )
     print("")
     print("[get_symmetry_dataset] ['pointgroup']")
-    print("  Pointgroup of Rutile is %s." % (dataset["pointgroup"]))
+    print("  Pointgroup of Rutile is %s." % (dataset.pointgroup))
     print("")
     print("[get_symmetry_dataset] ['hall']")
     print(
-        "  Hall symbol of Rutile is %s (%d)."
-        % (dataset["hall"], dataset["hall_number"]),
+        "  Hall symbol of Rutile is %s (%d)." % (dataset.hall, dataset.hall_number),
     )
     print("")
     print("[get_symmetry_dataset] ['wyckoffs']")
-    print("  Wyckoff letters of Rutile are: ", dataset["wyckoffs"])
+    print("  Wyckoff letters of Rutile are: ", dataset.wyckoffs)
     print("")
     print("[get_symmetry_dataset] ['equivalent_atoms']")
     print("  Mapping to equivalent atoms of Rutile are: ")
-    for i, x in enumerate(dataset["equivalent_atoms"]):
+    for i, x in enumerate(dataset.equivalent_atoms):
         print("  %d -> %d" % (i + 1, x + 1))
     print("")
     print("[get_symmetry_dataset] ['rotations'], ['translations']")
     print("  Symmetry operations of Rutile unitcell are:")
     for i, (rot, trans) in enumerate(
-        zip(dataset["rotations"], dataset["translations"]),
+        zip(dataset.rotations, dataset.translations),
     ):
         print("  --------------- %4d ---------------" % (i + 1))
         print("  rotation:")
diff --git a/test/functional/CMakeLists.txt b/test/functional/CMakeLists.txt
index 672eb2d3c..ab9afba02 100644
--- a/test/functional/CMakeLists.txt
+++ b/test/functional/CMakeLists.txt
@@ -1,21 +1,8 @@
-list(APPEND ctest_labels functional_tests)
-set(test_sources "")
-if (test_sources)
-	configure_spglib_tests(TARGET Spglib_tests
-			SOURCES ${test_sources}
-			LABELS ${ctest_labels}
-			)
-endif ()
+set_property(DIRECTORY APPEND
+        PROPERTY LABELS functional_tests
+)
+
 add_subdirectory(c)
 if (SPGLIB_WITH_Fortran)
-	add_subdirectory(fortran)
-endif ()
-if (SPGLIB_WITH_Python)
-	# TODO: Migrate the main tests to C library
-	add_test (NAME python-tests
-			COMMAND ${Python3_EXECUTABLE} -m pytest ${CMAKE_CURRENT_SOURCE_DIR}
-			WORKING_DIRECTORY ${PROJECT_SOURCE_DIR}
-			)
-	set_tests_properties(python-tests PROPERTIES
-			LABELS "functional_tests;pytest")
+    add_subdirectory(fortran)
 endif ()
diff --git a/test/functional/c/CMakeLists.txt b/test/functional/c/CMakeLists.txt
index e1bef737d..6f93df5f2 100644
--- a/test/functional/c/CMakeLists.txt
+++ b/test/functional/c/CMakeLists.txt
@@ -1,22 +1,16 @@
-list(APPEND ctest_labels c_api)
-set(test_sources
-		test_delaunay.cpp
-		test_niggli.cpp
-		test_error.cpp
-		test_symmetry.cpp
-		test_symmetry_search.cpp
-		test_spacegroup_type_search.cpp
-		test_find_primitive_cell.cpp
-		test_refine_cell.cpp
-		test_standardization.cpp
-		test_dataset_access.cpp
-		test_magnetic_symmetry.cpp
-		test_magnetic_dataset.cpp
-		test_kpoints.cpp
-		)
-if (test_sources)
-	configure_spglib_tests(TARGET Spglib_tests
-			SOURCES ${test_sources}
-			LABELS ${ctest_labels}
-			)
-endif ()
+set_property(DIRECTORY APPEND
+        PROPERTY LABELS c_api
+)
+
+Spglib_add_gtest(TARGET Spglib_tests SOURCES
+        test_error.cpp
+        test_symmetry_search.cpp
+        test_spacegroup_type_search.cpp
+        test_find_primitive_cell.cpp
+        test_refine_cell.cpp
+        test_standardization.cpp
+        test_dataset_access.cpp
+        test_magnetic_symmetry.cpp
+        test_magnetic_dataset.cpp
+        test_kpoints.cpp
+)
diff --git a/test/functional/c/test_kpoints.cpp b/test/functional/c/test_kpoints.cpp
index 725b13d03..46f79f428 100644
--- a/test/functional/c/test_kpoints.cpp
+++ b/test/functional/c/test_kpoints.cpp
@@ -16,13 +16,13 @@ TEST(Kpoints, test_spg_get_ir_reciprocal_mesh) {
     int m = 40;
     int mesh[3];
     int is_shift[] = {1, 1, 1};
-    int(*grid_address)[3];
+    int (*grid_address)[3];
     int *grid_mapping_table;
 
     mesh[0] = m;
     mesh[1] = m;
     mesh[2] = m;
-    grid_address = (int(*)[3])malloc(sizeof(int[3]) * m * m * m);
+    grid_address = (int (*)[3])malloc(sizeof(int[3]) * m * m * m);
     grid_mapping_table = (int *)malloc(sizeof(int) * m * m * m);
 
     printf("*** spg_get_ir_reciprocal_mesh of Rutile structure ***:\n");
@@ -51,7 +51,7 @@ TEST(Kpoints, test_spg_get_stabilized_reciprocal_mesh) {
     int m = 40;
     int mesh[3];
     int is_shift[] = {1, 1, 1};
-    int(*grid_address)[3];
+    int (*grid_address)[3];
     int *grid_mapping_table;
     double q[] = {0, 0.5, 0.5};
 
@@ -61,7 +61,7 @@ TEST(Kpoints, test_spg_get_stabilized_reciprocal_mesh) {
 
     /* Memory spaces have to be allocated to pointers */
     /* to avoid Invalid read/write error by valgrind. */
-    grid_address = (int(*)[3])malloc(sizeof(int[3]) * m * m * m);
+    grid_address = (int (*)[3])malloc(sizeof(int[3]) * m * m * m);
     grid_mapping_table = (int *)malloc(sizeof(int) * m * m * m);
 
     dataset = spg_get_dataset(lattice, position, types, num_atom, 1e-5);
@@ -71,7 +71,7 @@ TEST(Kpoints, test_spg_get_stabilized_reciprocal_mesh) {
 
     num_ir = spg_get_stabilized_reciprocal_mesh(
         grid_address, grid_mapping_table, mesh, is_shift, 1,
-        dataset->n_operations, dataset->rotations, 1, (double(*)[3])q);
+        dataset->n_operations, dataset->rotations, 1, (double (*)[3])q);
     ASSERT_EQ(num_ir, 8000);
 
     spg_free_dataset(dataset);
@@ -88,7 +88,7 @@ TEST(Kpoints, test_spg_relocate_BZ_grid_address) {
                                 {0.17573761, 0.17573761, -0.17573761}};
     int rotations[][3][3] = {{{1, 0, 0}, {0, 1, 0}, {0, 0, 1}}};
 
-    int(*bz_grid_address)[3], (*grid_address)[3];
+    int (*bz_grid_address)[3], (*grid_address)[3];
     int *grid_mapping_table, *bz_map;
 
     int num_ir, num_q;
@@ -104,14 +104,14 @@ TEST(Kpoints, test_spg_relocate_BZ_grid_address) {
     /* Memory spaces have to be allocated to pointers */
     /* to avoid Invalid read/write error by valgrind. */
     bz_grid_address =
-        (int(*)[3])malloc(sizeof(int[3]) * (m + 1) * (m + 1) * (m + 1));
+        (int (*)[3])malloc(sizeof(int[3]) * (m + 1) * (m + 1) * (m + 1));
     bz_map = (int *)malloc(sizeof(int) * m * m * m * 8);
-    grid_address = (int(*)[3])malloc(sizeof(int[3]) * m * m * m);
+    grid_address = (int (*)[3])malloc(sizeof(int[3]) * m * m * m);
     grid_mapping_table = (int *)malloc(sizeof(int) * m * m * m);
 
     num_ir = spg_get_stabilized_reciprocal_mesh(
         grid_address, grid_mapping_table, mesh, is_shift, 1, 1, rotations, 1,
-        (double(*)[3])q);
+        (double (*)[3])q);
     ASSERT_TRUE(num_ir > 0);
 
     printf("*** spg_relocate_BZ_grid_address of NaCl structure ***:\n");
@@ -138,7 +138,7 @@ TEST(Kpoints, test_spg_relocate_dense_BZ_grid_address) {
                                 {0.17573761, 0.17573761, -0.17573761}};
     int rotations[][3][3] = {{{1, 0, 0}, {0, 1, 0}, {0, 0, 1}}};
 
-    int(*bz_grid_address)[3], (*grid_address)[3];
+    int (*bz_grid_address)[3], (*grid_address)[3];
     size_t *grid_mapping_table, *bz_map;
 
     size_t num_ir, num_q;
@@ -154,14 +154,14 @@ TEST(Kpoints, test_spg_relocate_dense_BZ_grid_address) {
     /* Memory spaces have to be allocated to pointers */
     /* to avoid Invalid read/write error by valgrind. */
     bz_grid_address =
-        (int(*)[3])malloc(sizeof(int[3]) * (m + 1) * (m + 1) * (m + 1));
+        (int (*)[3])malloc(sizeof(int[3]) * (m + 1) * (m + 1) * (m + 1));
     bz_map = (size_t *)malloc(sizeof(size_t) * m * m * m * 8);
-    grid_address = (int(*)[3])malloc(sizeof(int[3]) * m * m * m);
+    grid_address = (int (*)[3])malloc(sizeof(int[3]) * m * m * m);
     grid_mapping_table = (size_t *)malloc(sizeof(size_t) * m * m * m);
 
     num_ir = spg_get_dense_stabilized_reciprocal_mesh(
         grid_address, grid_mapping_table, mesh, is_shift, 1, 1, rotations, 1,
-        (double(*)[3])q);
+        (double (*)[3])q);
     ASSERT_TRUE(num_ir > 0);
 
     printf("*** spg_relocate_dense_BZ_grid_address of NaCl structure ***:\n");
diff --git a/test/functional/c/test_magnetic_dataset.cpp b/test/functional/c/test_magnetic_dataset.cpp
index a553667ee..bc21bb6ec 100644
--- a/test/functional/c/test_magnetic_dataset.cpp
+++ b/test/functional/c/test_magnetic_dataset.cpp
@@ -178,13 +178,13 @@ TEST(MagneticDataset, test_spgms_get_magnetic_dataset_high_mag_symprec) {
     int size;
     int equivalent_atoms[6];
     double primitive_lattice[3][3];
-    int(*rotations)[3][3];
-    double(*translations)[3];
+    int (*rotations)[3][3];
+    double (*translations)[3];
     int *spin_flips;
     int *time_reversals;
 
-    rotations = (int(*)[3][3])malloc(sizeof(int[3][3]) * max_size);
-    translations = (double(*)[3])malloc(sizeof(double[3]) * max_size);
+    rotations = (int (*)[3][3])malloc(sizeof(int[3][3]) * max_size);
+    translations = (double (*)[3])malloc(sizeof(double[3]) * max_size);
     spin_flips = (int *)malloc(sizeof(int *) * max_size);
     time_reversals = (int *)malloc(sizeof(int *) * max_size);
 
@@ -258,13 +258,13 @@ TEST(MagneticDataset, test_with_broken_symmetry) {
     int i, size;
     int equivalent_atoms[4];
     double primitive_lattice[3][3];
-    int(*rotations)[3][3];
-    double(*translations)[3];
+    int (*rotations)[3][3];
+    double (*translations)[3];
     int *spin_flips;
     int *time_reversals;
 
-    rotations = (int(*)[3][3])malloc(sizeof(int[3][3]) * max_size);
-    translations = (double(*)[3])malloc(sizeof(double[3]) * max_size);
+    rotations = (int (*)[3][3])malloc(sizeof(int[3][3]) * max_size);
+    translations = (double (*)[3])malloc(sizeof(double[3]) * max_size);
     spin_flips = (int *)malloc(sizeof(int *) * max_size);
     time_reversals = (int *)malloc(sizeof(int *) * max_size);
 
@@ -330,4 +330,78 @@ TEST(MagneticDataset, test_with_slightly_distorted_positions) {
     spg_free_magnetic_dataset(dataset);
 }
 
+TEST(MagneticDataset, test_failure_with_slightly_distorted_positions) {
+    // This structure was randomly generated
+    double lattice[3][3] = {
+        {4.79573126, 4.79573126, -1.60862362},
+        {-1.38874873, 1.38874873, 0.},
+        {0., 0., 5.31736928},
+    };
+    double positions[][3] = {
+        {0.51669908, 0.51669908, 0.22675739},
+        {0.5166947, 0.5166947, 0.72675256},
+        {0.19685353, 0.19685353, 0.56683556},
+        {0.83653907, 0.83653907, 0.88667445},
+        {0.83653365, 0.83653365, 0.38666685},
+        {0.19685074, 0.19685074, 0.0668282},
+    };
+    int types[] = {0, 0, 1, 1, 1, 1};
+    double tensors[] = {0, 0, 0, 0, 0, 0};
+    int num_atoms = 6;
+    // prm_get_primitive_symmetry seems to change behavior with symprec=1e-4 and
+    // 1e-5 for this distorted structure
+    double symprec = 1e-4;
+
+    SpglibMagneticDataset *dataset;
+    dataset = spg_get_magnetic_dataset(lattice, positions, types, tensors,
+                                       0 /* tensor_rank */, num_atoms,
+                                       0 /* is_axial */, symprec);
+    EXPECT_EQ(spg_get_error_code(),
+              SpglibError::SPGERR_SPACEGROUP_SEARCH_FAILED);
+
+    if (dataset) spg_free_magnetic_dataset(dataset);
+}
+
+TEST(MagneticDataset, test_with_right_handed_magnetic_lattice) {
+    // In some cases, a detected magnetic lattice would be right-handed.
+    // Thus, we need to take absolute value of the determinant to get the size
+    // of the magnetic cell.
+    double lattice[3][3] = {
+        {-0.00000003, 5.55312336, -2.77656167},
+        {6.41219485, -3.20609746, -1.60304871},
+        {4.53409959, 4.53409960, 2.26704980},
+    };
+    double positions[][3] = {
+        {0.00000001, 0.00000013, 0.99999984},
+        {0.24999988, 0.25000009, 0.00000017},
+        {0.25000002, 0.00000008, 0.49999990},
+        {0.00000007, 0.25000009, 0.49999962},
+        {0.99999989, 0.49999996, 0.00000008},
+        {0.24999994, 0.74999990, 0.00000034},
+        {0.24999999, 0.50000000, 0.49999993},
+        {0.99999997, 0.74999989, 0.50000032},
+        {0.49999999, 0.99999997, 0.00000011},
+        {0.74999993, 0.25000009, 0.99999994},
+        {0.74999993, 0.99999991, 0.50000025},
+        {0.50000002, 0.24999999, 0.49999999},
+        {0.50000013, 0.49999997, 0.99999990},
+        {0.75000014, 0.74999993, 0.99999988},
+        {0.75000004, 0.50000006, 0.49999988},
+        {0.50000006, 0.74999994, 0.49999986},
+    };
+    int types[] = {1, 4, 4, 4, 1, 4, 4, 4, 1, 4, 4, 4, 1, 4, 4, 4};
+    double tensors[] = {0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0};
+    int num_atoms = 16;
+
+    double symprec = 1e-5;
+
+    SpglibMagneticDataset *dataset;
+    dataset = spg_get_magnetic_dataset(lattice, positions, types, tensors,
+                                       0 /* tensor_rank */, num_atoms,
+                                       0 /* is_axial */, symprec);
+    EXPECT_EQ(spg_get_error_code(), SpglibError::SPGLIB_SUCCESS);
+
+    if (dataset) spg_free_magnetic_dataset(dataset);
+}
+
 // TODO: test get_magnetic_dataset with distorted positions
diff --git a/test/functional/c/test_magnetic_symmetry.cpp b/test/functional/c/test_magnetic_symmetry.cpp
index d8a7466e8..4062f0bc2 100644
--- a/test/functional/c/test_magnetic_symmetry.cpp
+++ b/test/functional/c/test_magnetic_symmetry.cpp
@@ -31,12 +31,12 @@ TEST(MagneticSymmetry, test_spg_get_symmetry_with_collinear_spin) {
     int num_atom = 2;
     int size, max_size;
 
-    int(*rotation)[3][3];
-    double(*translation)[3];
+    int (*rotation)[3][3];
+    double (*translation)[3];
 
     max_size = num_atom * 48;
-    rotation = (int(*)[3][3])malloc(sizeof(int[3][3]) * max_size);
-    translation = (double(*)[3])malloc(sizeof(double[3]) * max_size);
+    rotation = (int (*)[3][3])malloc(sizeof(int[3][3]) * max_size);
+    translation = (double (*)[3])malloc(sizeof(double[3]) * max_size);
 
     printf("*** spg_get_symmetry_with_spin (BCC ferro) ***:\n");
     {
@@ -136,15 +136,15 @@ TEST(MagneticSymmetry, test_spg_get_symmetry_with_site_tensors) {
 
     int equivalent_atoms[20];
     double primitive_lattice[3][3];
-    int(*rotation)[3][3];
-    double(*translation)[3];
+    int (*rotation)[3][3];
+    double (*translation)[3];
     int *spin_flips;
 
     // 96  = 48 * 2
     // = (max number of order of point group) * (spin degrees of freedom)
     max_size = num_atom * 96;
-    rotation = (int(*)[3][3])malloc(sizeof(int[3][3]) * max_size);
-    translation = (double(*)[3])malloc(sizeof(double[3]) * max_size);
+    rotation = (int (*)[3][3])malloc(sizeof(int[3][3]) * max_size);
+    translation = (double (*)[3])malloc(sizeof(double[3]) * max_size);
     spin_flips = (int *)malloc(sizeof(int *) * max_size);
 
     /* Find equivalent_atoms, primitive_lattice, spin_flips */
@@ -211,13 +211,13 @@ TEST(MagneticSymmetry, test_spg_get_symmetry_with_tensors_rough_symprec) {
     int i, size;
     int equivalent_atoms[3];
     double primitive_lattice[3][3];
-    int(*rotations)[3][3];
-    double(*translations)[3];
+    int (*rotations)[3][3];
+    double (*translations)[3];
     int *spin_flips;
     int *time_reversals;
 
-    rotations = (int(*)[3][3])malloc(sizeof(int[3][3]) * max_size);
-    translations = (double(*)[3])malloc(sizeof(double[3]) * max_size);
+    rotations = (int (*)[3][3])malloc(sizeof(int[3][3]) * max_size);
+    translations = (double (*)[3])malloc(sizeof(double[3]) * max_size);
     spin_flips = (int *)malloc(sizeof(int *) * max_size);
     time_reversals = (int *)malloc(sizeof(int *) * max_size);
 
@@ -260,13 +260,13 @@ TEST(MagneticSymmetry, test_spg_get_symmetry_with_site_tensors_non_collinear) {
     int size;
     int equivalent_atoms[1];
     double primitive_lattice[3][3];
-    int(*rotations)[3][3];
-    double(*translations)[3];
+    int (*rotations)[3][3];
+    double (*translations)[3];
     int *spin_flips;
     int *time_reversals;
 
-    rotations = (int(*)[3][3])malloc(sizeof(int[3][3]) * max_size);
-    translations = (double(*)[3])malloc(sizeof(double[3]) * max_size);
+    rotations = (int (*)[3][3])malloc(sizeof(int[3][3]) * max_size);
+    translations = (double (*)[3])malloc(sizeof(double[3]) * max_size);
     spin_flips = (int *)malloc(sizeof(int *) * max_size);
     time_reversals = (int *)malloc(sizeof(int *) * max_size);
 
diff --git a/test/functional/c/test_spacegroup_type_search.cpp b/test/functional/c/test_spacegroup_type_search.cpp
index fbde64e85..7b9bd221a 100644
--- a/test/functional/c/test_spacegroup_type_search.cpp
+++ b/test/functional/c/test_spacegroup_type_search.cpp
@@ -39,3 +39,34 @@ TEST(SpacegroupTypeSearch, test_spg_get_schoenflies) {
     ASSERT_EQ(num_spg, 136);
     ASSERT_STREQ(symbol, symbol_expect);
 }
+
+TEST(SpacegroupTypeSearch, test_spg_get_spacegroup_type_from_symmetry) {
+    SpglibDataset *dataset;
+    SpglibSpacegroupType spg_type;
+
+    // Structure derived from 1509692 in the crystallography open database.
+    double lattice[3][3] = {{0.0000, 5.245, 0.0000},
+                            {6.4345, -6.4345, 0.0000},
+                            {1.8319, 0.0000, -3.6638}};
+    double position[][3] = {{0.6416, 0.7350, 0.0708}, {0.8284, 0.2350, 0.4142},
+                            {0.3584, 0.2650, 0.4292}, {0.1716, 0.7650, 0.5858},
+                            {0.6994, 0.5334, 0.2150}, {0.3674, 0.0334, 0.2990},
+                            {0.3006, 0.4666, 0.5156}, {0.0000, 0.0000, 0.5902},
+                            {0.0000, 0.5000, 0.8402}, {0.6326, 0.9666, 0.9316}};
+    int types[] = {1, 1, 1, 1, 6, 6, 6, 6, 6, 6};
+    int num_atom = 10;
+
+    dataset = spg_get_dataset(lattice, position, types, num_atom, 1e-5);
+    ASSERT_NE(dataset, nullptr);
+    EXPECT_EQ(dataset->hall_number, 212);
+
+    spg_type = spg_get_spacegroup_type_from_symmetry(
+        dataset->rotations, dataset->translations, dataset->n_operations,
+        lattice, 1e-5);
+
+    EXPECT_EQ(spg_type.hall_number, 212);
+
+    if (dataset) {
+        spg_free_dataset(dataset);
+    }
+}
diff --git a/test/functional/c/test_symmetry_search.cpp b/test/functional/c/test_symmetry_search.cpp
index fa15b0685..1f883223f 100644
--- a/test/functional/c/test_symmetry_search.cpp
+++ b/test/functional/c/test_symmetry_search.cpp
@@ -16,12 +16,12 @@ TEST(SymmetrySearch, test_spg_get_symmetry) {
     int i, j, size, max_size;
     double origin_shift[3] = {0.1, 0.1, 0};
 
-    int(*rotation)[3][3];
-    double(*translation)[3];
+    int (*rotation)[3][3];
+    double (*translation)[3];
 
     max_size = num_atom * 48;
-    rotation = (int(*)[3][3])malloc(sizeof(int[3][3]) * max_size);
-    translation = (double(*)[3])malloc(sizeof(double[3]) * max_size);
+    rotation = (int (*)[3][3])malloc(sizeof(int[3][3]) * max_size);
+    translation = (double (*)[3])malloc(sizeof(double[3]) * max_size);
 
     for (i = 0; i < num_atom; i++) {
         for (j = 0; j < 3; j++) {
diff --git a/test/functional/fortran/CMakeLists.txt b/test/functional/fortran/CMakeLists.txt
index 5515f2aae..93dd7778d 100644
--- a/test/functional/fortran/CMakeLists.txt
+++ b/test/functional/fortran/CMakeLists.txt
@@ -1,86 +1,91 @@
-list(APPEND ctest_labels fortran_api)
+set_property(DIRECTORY APPEND
+        PROPERTY LABELS fortran_api
+)
 
 # Cannot use native googletest. Using a rudimentary ctest native testing suite
-add_library(test_utils STATIC utils.F90 c_interface_module.F90)
+target_sources(Spglib_Fortran_tests PRIVATE
+        utils.F90
+        c_interface_module.F90
+)
 
 # Generated ctest file that switches and displays tests
 # Note must be plain C because generated CPP file does not include extern "C"
-set(TestsDriver fortran_test.c)
+# TODO: Gather subtests via regex analyzing sources
 set(SubTests_test_fortran_spg_get_symmetry
-		test_rutile112
-		test_zincblende
-		)
+        test_rutile112
+        test_zincblende
+)
 set(SubTests_test_fortran_spg_get_dataset
-		test_dataset_rutile112
-		test_dataset_zincblende
-		)
+        test_dataset_rutile112
+        test_dataset_zincblende
+)
 set(SubTests_test_fortran_spg_get_spacegroup_type
-		test_spacegroup_type_rutile
-		)
+        test_spacegroup_type_rutile
+        test_spacegroup_type_from_symmetry_Imma
+)
 set(SubTests_test_fortran_spg_get_magnetic_dataset
-		test_rutile_type_III
-		test_Cr_type_IV
+        test_rutile_type_III
+        test_Cr_type_IV
         test_magnetic_dataset_non_collinear
-		)
+)
 set(SubTests_test_fortran_spg_get_magnetic_spacegroup_type
         test_magnetic_spacegroup_type_Cr
-		)
+)
 set(SubTests_test_fortran_spg_get_symmetry_with_site_tensors
         test_site_tensors_rutile_type_III
         test_site_tensors_Cr_type_IV
         test_site_tensors_non_collinear
-		)
+)
 
 # Add fortran tests here
 create_test_sourcelist(FortranTests_Files
-		${TestsDriver}
-		test_fortran_spg_get_spacegroup_type.F90
-		test_fortran_spg_get_dataset.F90
-		test_fortran_spg_get_magnetic_spacegroup_type.F90
-		test_fortran_spg_get_magnetic_dataset.F90
+        fortran_test.c
+        test_fortran_spg_get_spacegroup_type.F90
+        test_fortran_spg_get_dataset.F90
+        test_fortran_spg_get_magnetic_spacegroup_type.F90
+        test_fortran_spg_get_magnetic_dataset.F90
         test_fortran_spg_get_symmetry_with_site_tensors.F90
-		test_fortran_spg_get_symmetry.F90
-		test_fortran_spg_refine_cell.F90
-		test_fortran_version.F90
+        test_fortran_spg_get_symmetry.F90
+        test_fortran_spg_refine_cell.F90
+        test_fortran_version.F90
 )
-# Define any subtests (would be nice to auto-detect them like Catch2)
-
 
-add_executable(FortranTests ${FortranTests_Files})
-target_link_libraries(FortranTests PRIVATE test_utils Spglib_fortran)
-if (CMAKE_Fortran_COMPILER_ID MATCHES "Intel.*")
-	target_link_options(FortranTests PRIVATE
-			"$<$<COMPILE_LANGUAGE:Fortran>:-nofor-main>")
-endif ()
-target_compile_definitions(FortranTests PRIVATE
-		Spglib_VERSION=${Spglib_VERSION}
-		Spglib_VERSION_FULL=${Spglib_VERSION_FULL}
-		Spglib_COMMIT=${Spglib_COMMIT}
+# CMake < 3.29 includes the driver source in the source list
+list(REMOVE_ITEM FortranTests_Files fortran_test.c)
+target_sources(Spglib_Fortran_tests PRIVATE
+        ${CMAKE_CURRENT_BINARY_DIR}/fortran_test.c
+        ${FortranTests_Files}
+)
+target_link_libraries(Spglib_Fortran_tests PRIVATE Spglib::fortran)
+target_link_options(Spglib_Fortran_tests PRIVATE
+        "$<$<Fortran_COMPILER_ID:Intel,IntelLLVM>:$<$<COMPILE_LANGUAGE:Fortran>:-nofor-main>>")
+target_compile_definitions(Spglib_Fortran_tests PRIVATE
+        Spglib_VERSION=${Spglib_VERSION}
+        Spglib_VERSION_FULL=${Spglib_VERSION_FULL}
+        Spglib_COMMIT=${Spglib_COMMIT}
 )
-
-# Remove the driver executable from the list for add_test
-set(TestsToRun ${FortranTests_Files})
-list(REMOVE_ITEM TestsToRun ${TestsDriver})
 
 # Loop over all main tests files
-foreach (test ${TestsToRun})
-	get_filename_component(test_name ${test} NAME_WE)
-	# Check if we have subtests defined
-	if (DEFINED SubTests_${test_name})
-		# Loop over all subtests
-		foreach (subtest ${SubTests_${test_name}})
-			# Call test via ${FortranTests_Executable} ${test_name} ${subtest}
-			# E.g. running manually: ./FortranTests_Executable test_fortran_spg_get_symmetry test_rutile112
-			add_test(NAME "${test_name}.${subtest}"
-					COMMAND $<TARGET_FILE:FortranTests> ${test_name} ${subtest})
-			set_tests_properties("${test_name}.${subtest}" PROPERTIES
-					LABELS "${ctest_labels}")
-		endforeach ()
-	else ()
-		# Only run the main test without arguments. Maybe can pass other variable data though :-?
-		add_test(NAME ${test_name}
-				COMMAND $<TARGET_FILE:FortranTests> ${test_name})
-		set_tests_properties(${test_name} PROPERTIES
-				LABELS "${ctest_labels}")
-	endif ()
+foreach (test IN LISTS FortranTests_Files)
+    if (test MATCHES ".*fortran_test.*")
+        # Skip the test driver
+        continue()
+    endif ()
+    cmake_path(REMOVE_EXTENSION test OUTPUT_VARIABLE test_name)
+    # Check if we have subtests defined
+    if (DEFINED SubTests_${test_name})
+        # Loop over all subtests
+        foreach (subtest ${SubTests_${test_name}})
+            # Call test via ${Spglib_Fortran_tests} ${test_name} ${subtest}
+            # E.g. running manually: ./test_suite_fortran test_fortran_spg_get_symmetry test_rutile112
+            add_test(NAME "${test_name}.${subtest}"
+                    COMMAND $<TARGET_FILE:Spglib_Fortran_tests> ${test_name} ${subtest}
+            )
+        endforeach ()
+    else ()
+        # Only run the main test without arguments. Maybe can pass other variable data though :-?
+        add_test(NAME ${test_name}
+                COMMAND $<TARGET_FILE:Spglib_Fortran_tests> ${test_name}
+        )
+    endif ()
 endforeach ()
diff --git a/test/functional/fortran/c_interface_module.F90 b/test/functional/fortran/c_interface_module.F90
index f8ba86b38..2ae6ce695 100644
--- a/test/functional/fortran/c_interface_module.F90
+++ b/test/functional/fortran/c_interface_module.F90
@@ -46,41 +46,6 @@ module C_interface_module
     ! include support for more character types.
     !
 
-    ! Fortran does not (yet) support unsigned types.
-    integer, parameter :: &
-        C_unsigned = C_int, &
-        C_unsigned_short = C_short, &
-        C_unsigned_long = C_long, &
-        C_unsigned_long_long = C_long_long, &
-        C_unsigned_char = C_signed_char, &
-        C_ssize_t = C_size_t, &
-        C_uint8_t = C_int8_t, &
-        C_uint16_t = C_int16_t, &
-        C_uint32_t = C_int32_t, &
-        C_uint64_t = C_int64_t, &
-        C_uint_least8_t = C_int_least8_t, &
-        C_uint_least16_t = C_int_least16_t, &
-        C_uint_least32_t = C_int_least32_t, &
-        C_uint_least64_t = C_int_least64_t, &
-        C_uint_fast8_t = C_int_fast8_t, &
-        C_uint_fast16_t = C_int_fast16_t, &
-        C_uint_fast32_t = C_int_fast32_t, &
-        C_uint_fast64_t = C_int_fast64_t, &
-        C_uintmax_t = C_intmax_t
-    ! Note: ptrdiff_t cannot be reliably defined from other types.
-    ! When practical, it is larger than a pointer because it benefits
-    ! from the full unsigned range in both positive and negative directions.
-
-    ! Integer versions including 'int', where the 'int' is optional:
-    integer, parameter :: &
-        C_short_int = C_short, &
-        C_long_int = C_long, &
-        C_long_long_int = C_long_long, &
-        C_unsigned_int = C_unsigned, &
-        C_unsigned_short_int = C_short, &
-        C_unsigned_long_int = C_long, &
-        C_unsigned_long_long_int = C_long_long
-
     interface C_F_string
         module procedure C_F_string_ptr
         module procedure C_F_string_chars
diff --git a/test/functional/fortran/test_fortran_spg_get_spacegroup_type.F90 b/test/functional/fortran/test_fortran_spg_get_spacegroup_type.F90
index 58c308533..f90009371 100644
--- a/test/functional/fortran/test_fortran_spg_get_spacegroup_type.F90
+++ b/test/functional/fortran/test_fortran_spg_get_spacegroup_type.F90
@@ -1,5 +1,5 @@
 module test_spg_get_spacegroup_type
-    use spglib_f08, only: spg_get_spacegroup_type, SpglibSpacegroupType
+    use spglib_f08, only: spg_get_spacegroup_type, spg_get_spacegroup_type_from_symmetry, SpglibSpacegroupType
     use test_utils
     use C_interface_module
     use, intrinsic :: iso_fortran_env
@@ -24,6 +24,8 @@ function test_fortran_spg_get_spacegroup_type(argc, argv) bind(C) result(ret)
             select case (str)
             case ("test_spacegroup_type_rutile")
                 call test_spacegroup_type_rutile()
+            case ("test_spacegroup_type_from_symmetry_Imma")
+                call test_spacegroup_type_from_symmetry_Imma()
             case default
                 write (error_unit, *) "No known sub-test passed"
                 ret = 1
@@ -66,4 +68,68 @@ subroutine test_spacegroup_type_rutile() bind(C)
         call assert(spg_type%arithmetic_crystal_class_symbol, arithmetic_crystal_class_symbol)
     end subroutine test_spacegroup_type_rutile
 
+    subroutine test_spacegroup_type_from_symmetry_Imma() bind(C)
+        integer, parameter :: num_operations = 8
+
+        real(c_double) :: lattice(3, 3)
+        integer(c_int) :: rotations(3, 3, num_operations)
+        real(c_double) :: translations(3, num_operations)
+
+        integer :: i, num_atom
+        real :: origin_shift(3)
+        real(c_double) :: symprec
+
+        integer(c_int) :: hall_number = 343
+        integer(c_int) :: arithmetic_crystal_class_number = 21
+
+        type(SpglibSpacegroupType) :: spg_type
+        character(len=11) :: international_short = "Imma"
+        character(len=20) :: international_full = "I 2/m 2/m 2/a"
+        character(len=32) :: international = "I m m a"
+        character(len=7) ::  schoenflies = "D2h^28"
+        character(len=17) :: hall_symbol = "-I 2b 2"
+        character(len=6) :: choice = ""
+        character(len=6) :: pointgroup_international = "mmm"
+        character(len=6) :: pointgroup_schoenflies = "D2h"
+        character(len=7) :: arithmetic_crystal_class_symbol = "mmmI"
+
+        lattice(:, :) = transpose(reshape([2.3685, 2.251, -1.275, 2.3685, -2.251, 1.275, -2.3685, 2.251, 1.275], [3, 3]))
+
+        rotations(:, :, :) = reshape([1, 0, 0, 0, 1, 0, 0, 0, 1, &
+                                      -1, 0, 0, 0, -1, 0, 0, 0, -1, &
+                                      -1, 0, 0, -1, 0, 1, -1, 1, 0, &
+                                      1, 0, 0, 1, 0, -1, 1, -1, 0, &
+                                      0, -1, 1, 0, -1, 0, 1, -1, 0, &
+                                      0, 1, -1, 0, 1, 0, -1, 1, 0, &
+                                      0, 1, -1, 1, 0, -1, 0, 0, -1, &
+                                      0, -1, 1, -1, 0, 1, 0, 0, 1], [3, 3, num_operations])
+
+        translations(:, :) = reshape([0.0, 0.0, 0.0, &
+                                      0.0, 0.0, 0.0, &
+                                      0.5, 0.0, 0.5, &
+                                      0.5, 0.0, 0.5, &
+                                      0.5, 0.0, 0.5, &
+                                      0.5, 0.0, 0.5, &
+                                      0.0, 0.0, 0.0, &
+                                      0.0, 0.0, 0.0], [3, num_operations])
+
+        symprec = 1e-5
+
+        spg_type = spg_get_spacegroup_type_from_symmetry(rotations, translations, num_operations, lattice, symprec)
+
+        call assert(spg_type%number, 74)
+        call assert(spg_type%international_short, international_short)
+        call assert(spg_type%international_full, international_full)
+        call assert(spg_type%international, international)
+        call assert(spg_type%schoenflies, schoenflies)
+        call assert(spg_type%hall_number, hall_number)
+        call assert(spg_type%hall_symbol, hall_symbol)
+        call assert(spg_type%choice, choice)
+        call assert(spg_type%pointgroup_international, pointgroup_international)
+        call assert(spg_type%pointgroup_schoenflies, pointgroup_schoenflies)
+        call assert(spg_type%arithmetic_crystal_class_number, arithmetic_crystal_class_number)
+        call assert(spg_type%arithmetic_crystal_class_symbol, arithmetic_crystal_class_symbol)
+
+    end subroutine test_spacegroup_type_from_symmetry_Imma
+
 end module test_spg_get_spacegroup_type
diff --git a/test/functional/python/Al222.yaml b/test/functional/python/Al222.yaml
new file mode 100644
index 000000000..f391c1360
--- /dev/null
+++ b/test/functional/python/Al222.yaml
@@ -0,0 +1,70 @@
+unitcell:
+  lattice:
+    - [     8.000000000000000,     0.000000000000000,     0.000000000000000 ] # a
+    - [     0.000000000000000,     8.000000000000000,     0.000000000000000 ] # b
+    - [     0.000000000000000,     0.000000000000000,     8.000000000000000 ] # c
+  points:
+    - number: 1 # 1
+      coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]
+    - number: 1 # 2
+      coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]
+    - number: 1 # 3
+      coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]
+    - number: 1 # 4
+      coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]
+    - number: 1 # 5
+      coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]
+    - number: 1 # 6
+      coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]
+    - number: 1 # 7
+      coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]
+    - number: 1 # 8
+      coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]
+    - number: 1 # 9
+      coordinates: [  0.000000000000000,  0.250000000000000,  0.250000000000000 ]
+    - number: 1 # 10
+      coordinates: [  0.500000000000000,  0.250000000000000,  0.250000000000000 ]
+    - number: 1 # 11
+      coordinates: [  0.000000000000000,  0.750000000000000,  0.250000000000000 ]
+    - number: 1 # 12
+      coordinates: [  0.500000000000000,  0.750000000000000,  0.250000000000000 ]
+    - number: 1 # 13
+      coordinates: [  0.000000000000000,  0.250000000000000,  0.750000000000000 ]
+    - number: 1 # 14
+      coordinates: [  0.500000000000000,  0.250000000000000,  0.750000000000000 ]
+    - number: 1 # 15
+      coordinates: [  0.000000000000000,  0.750000000000000,  0.750000000000000 ]
+    - number: 1 # 16
+      coordinates: [  0.500000000000000,  0.750000000000000,  0.750000000000000 ]
+    - number: 1 # 17
+      coordinates: [  0.250000000000000,  0.000000000000000,  0.250000000000000 ]
+    - number: 1 # 18
+      coordinates: [  0.750000000000000,  0.000000000000000,  0.250000000000000 ]
+    - number: 1 # 19
+      coordinates: [  0.250000000000000,  0.500000000000000,  0.250000000000000 ]
+    - number: 1 # 20
+      coordinates: [  0.750000000000000,  0.500000000000000,  0.250000000000000 ]
+    - number: 1 # 21
+      coordinates: [  0.250000000000000,  0.000000000000000,  0.750000000000000 ]
+    - number: 1 # 22
+      coordinates: [  0.750000000000000,  0.000000000000000,  0.750000000000000 ]
+    - number: 1 # 23
+      coordinates: [  0.250000000000000,  0.500000000000000,  0.750000000000000 ]
+    - number: 1 # 24
+      coordinates: [  0.750000000000000,  0.500000000000000,  0.750000000000000 ]
+    - number: 1 # 25
+      coordinates: [  0.250000000000000,  0.250000000000000,  0.000000000000000 ]
+    - number: 1 # 26
+      coordinates: [  0.750000000000000,  0.250000000000000,  0.000000000000000 ]
+    - number: 1 # 27
+      coordinates: [  0.250000000000000,  0.750000000000000,  0.000000000000000 ]
+    - number: 1 # 28
+      coordinates: [  0.750000000000000,  0.750000000000000,  0.000000000000000 ]
+    - number: 1 # 29
+      coordinates: [  0.250000000000000,  0.250000000000000,  0.500000000000000 ]
+    - number: 1 # 30
+      coordinates: [  0.750000000000000,  0.250000000000000,  0.500000000000000 ]
+    - number: 1 # 31
+      coordinates: [  0.250000000000000,  0.750000000000000,  0.500000000000000 ]
+    - number: 1 # 32
+      coordinates: [  0.750000000000000,  0.750000000000000,  0.500000000000000 ]
diff --git a/test/functional/python/POSCAR_Si_prim b/test/functional/python/POSCAR_Si_prim
deleted file mode 100644
index 4609d5b39..000000000
--- a/test/functional/python/POSCAR_Si_prim
+++ /dev/null
@@ -1,9 +0,0 @@
-Si
-   5.48930000000000
-     0.0000000000000000    0.5071343999939496    0.5071343999939496
-     0.5071343999939496    0.0000000000000000    0.5071343999939496
-     0.5071343999939496    0.5071343999939496    0.0000000000000000
-   2
-Direct
-  0.8750000000000000  0.8750000000000000  0.8750000000000000
-  0.1250000000000000  0.1250000000000000  0.1250000000000000
diff --git a/test/functional/python/conftest.py b/test/functional/python/conftest.py
index 6b7c8b2e5..3f50bdb2e 100644
--- a/test/functional/python/conftest.py
+++ b/test/functional/python/conftest.py
@@ -1,257 +1,115 @@
 """Pytest configuration."""
+
 from __future__ import annotations
 
+import dataclasses
+import os
 from pathlib import Path
-from typing import Callable
+from typing import TYPE_CHECKING
 
 import numpy as np
 import pytest
+import spglib
+import yaml
 
-_dirnames = (
-    "cubic",
-    "hexagonal",
-    "monoclinic",
-    "orthorhombic",
-    "tetragonal",
-    "triclinic",
-    "trigonal",
-    "distorted",
-    "virtual_structure",
-)
-
-
-@pytest.fixture(scope="session")
-def root_data_dir() -> Path:
-    _data_dir = Path(__file__).parent.absolute() / "data"
-    return _data_dir
-
-
-@pytest.fixture(scope="session")
-def dirnames(root_data_dir) -> list[Path]:
-    """Return test directory names."""
-    return [root_data_dir / d for d in _dirnames]
-
-
-@pytest.fixture(scope="session")
-def all_filenames(root_data_dir) -> list[Path]:
-    """Return all filenames in test directories."""
-    all_filenames = []
-    for d in (root_data_dir / _d for _d in _dirnames):
-        all_filenames += [d / fname for fname in d.iterdir()]
-    return all_filenames
-
-
-@pytest.fixture(scope="session")
-def read_vasp() -> Callable:
-    """Return function to read POSCAR."""
+if TYPE_CHECKING:
+    from typing import Self, TypeAlias
 
-    def _read_vasp(filename):
-        with open(filename) as f:
-            lines = f.readlines()
-            return _get_cell(lines)
+    TestCell: TypeAlias = tuple[np.ndarray, np.ndarray, np.ndarray]
 
-    return _read_vasp
 
+TEST_DIR = Path(__file__).parent
 
-# def read_vasp_from_strings(strings):
-#     return _get_cell(StringIO(strings).readlines())
 
+def get_cell(fname: Path) -> TestCell:
+    with fname.open() as f:
+        yaml_data = yaml.safe_load(f)["unitcell"]
+    lattice = np.array(yaml_data["lattice"])
+    numbers = np.array([v["number"] for v in yaml_data["points"]], dtype=int)
+    points = np.array([v["coordinates"] for v in yaml_data["points"]])
+    return lattice, points, numbers
 
-def _get_cell(lines):
-    line1 = [x for x in lines[0].split()]
-    if _is_exist_symbols(line1):
-        symbols = line1
-    else:
-        symbols = None
 
-    scale = float(lines[1])
+@dataclasses.dataclass()
+class CrystalData:
+    name: str
+    cell: TestCell
+    # TODO: Convert this to a TypeDict
+    ref: dict | None
 
-    lattice = []
-    for i in range(2, 5):
-        lattice.append([float(x) for x in lines[i].split()[:3]])
-    lattice = np.array(lattice) * scale
-
-    try:
-        num_atoms = np.array([int(x) for x in lines[5].split()])
-        line_at = 6
-    except ValueError:
-        symbols = [x for x in lines[5].split()]
-        num_atoms = np.array([int(x) for x in lines[6].split()])
-        line_at = 7
-
-    numbers = _expand_symbols(num_atoms, symbols)
-
-    if lines[line_at][0].lower() == "s":
-        line_at += 1
-
-    is_cartesian = False
-    if lines[line_at][0].lower() == "c" or lines[line_at][0].lower() == "k":
-        is_cartesian = True
-
-    line_at += 1
-
-    positions = []
-    for i in range(line_at, line_at + num_atoms.sum()):
-        positions.append([float(x) for x in lines[i].split()[:3]])
-
-    if is_cartesian:
-        positions = np.dot(positions, np.linalg.inv(lattice))
-
-    return (lattice, positions, numbers)
-
-
-def _expand_symbols(num_atoms, symbols=None):
-    expanded_symbols = []
-    is_symbols = True
-    if symbols is None:
-        is_symbols = False
-    else:
-        if len(symbols) != len(num_atoms):
-            is_symbols = False
+    @classmethod
+    def from_path(cls, path: str | Path) -> Self:
+        if not isinstance(path, Path):
+            path = Path(path)
+        if path.is_absolute():
+            name = path.stem
+            cell_file = path
+            ref_file = None
         else:
-            for s in symbols:
-                if s not in symbol_map:
-                    is_symbols = False
-                    break
+            name = str(path)
+            cell_file = TEST_DIR / f"data/{path}.yaml"
+            ref_file = TEST_DIR / f"ref/{path}-ref.yaml"
+        cell_data = get_cell(cell_file)
+        ref_data = None
+        if ref_file and ref_file.exists():
+            with ref_file.open() as f:
+                ref_data = yaml.safe_load(f)
+        return cls(
+            name=name,
+            cell=cell_data,
+            ref=ref_data,
+        )
 
-    if is_symbols:
-        for s, num in zip(symbols, num_atoms):
-            expanded_symbols += [
-                symbol_map[s],
-            ] * num
-    else:
-        for i, num in enumerate(num_atoms):
-            expanded_symbols += [
-                i + 1,
-            ] * num
 
-    return expanded_symbols
+@pytest.fixture(scope="session")
+def get_crystal_data():
+    """Get a single crystal data."""
 
+    def _get_crystal_data(path: str) -> CrystalData:
+        return CrystalData.from_path(path)
 
-def _is_exist_symbols(symbols):
-    for s in symbols:
-        if s not in symbol_map:
-            return False
-    return True
+    return _get_crystal_data
 
 
-symbol_map = {
-    "H": 1,
-    "He": 2,
-    "Li": 3,
-    "Be": 4,
-    "B": 5,
-    "C": 6,
-    "N": 7,
-    "O": 8,
-    "F": 9,
-    "Ne": 10,
-    "Na": 11,
-    "Mg": 12,
-    "Al": 13,
-    "Si": 14,
-    "P": 15,
-    "S": 16,
-    "Cl": 17,
-    "Ar": 18,
-    "K": 19,
-    "Ca": 20,
-    "Sc": 21,
-    "Ti": 22,
-    "V": 23,
-    "Cr": 24,
-    "Mn": 25,
-    "Fe": 26,
-    "Co": 27,
-    "Ni": 28,
-    "Cu": 29,
-    "Zn": 30,
-    "Ga": 31,
-    "Ge": 32,
-    "As": 33,
-    "Se": 34,
-    "Br": 35,
-    "Kr": 36,
-    "Rb": 37,
-    "Sr": 38,
-    "Y": 39,
-    "Zr": 40,
-    "Nb": 41,
-    "Mo": 42,
-    "Tc": 43,
-    "Ru": 44,
-    "Rh": 45,
-    "Pd": 46,
-    "Ag": 47,
-    "Cd": 48,
-    "In": 49,
-    "Sn": 50,
-    "Sb": 51,
-    "Te": 52,
-    "I": 53,
-    "Xe": 54,
-    "Cs": 55,
-    "Ba": 56,
-    "La": 57,
-    "Ce": 58,
-    "Pr": 59,
-    "Nd": 60,
-    "Pm": 61,
-    "Sm": 62,
-    "Eu": 63,
-    "Gd": 64,
-    "Tb": 65,
-    "Dy": 66,
-    "Ho": 67,
-    "Er": 68,
-    "Tm": 69,
-    "Yb": 70,
-    "Lu": 71,
-    "Hf": 72,
-    "Ta": 73,
-    "W": 74,
-    "Re": 75,
-    "Os": 76,
-    "Ir": 77,
-    "Pt": 78,
-    "Au": 79,
-    "Hg": 80,
-    "Tl": 81,
-    "Pb": 82,
-    "Bi": 83,
-    "Po": 84,
-    "At": 85,
-    "Rn": 86,
-    "Fr": 87,
-    "Ra": 88,
-    "Ac": 89,
-    "Th": 90,
-    "Pa": 91,
-    "U": 92,
-    "Np": 93,
-    "Pu": 94,
-    "Am": 95,
-    "Cm": 96,
-    "Bk": 97,
-    "Cf": 98,
-    "Es": 99,
-    "Fm": 100,
-    "Md": 101,
-    "No": 102,
-    "Lr": 103,
-    "Rf": 104,
-    "Db": 105,
-    "Sg": 106,
-    "Bh": 107,
-    "Hs": 108,
-    "Mt": 109,
-    "Ds": 110,
-    "Rg": 111,
-    "Cn": 112,
-    "Nh": 113,
-    "Fl": 114,
-    "Mc": 115,
-    "Lv": 116,
-    "Ts": 117,
-    "Og": 118,
-}
+# TODO: Scope here is not correct because it depends on symprec value
+@pytest.fixture(scope="session")
+def crystal_data_dataset(crystal_data: CrystalData, request: pytest.FixtureRequest):
+    other_kwargs = {}
+    symprec = request.node.get_closest_marker("symprec") or 1e-5
+    angle_tolerance = request.node.get_closest_marker("angle_tolerance")
+    if angle_tolerance is not None:
+        other_kwargs["angle_tolerance"] = angle_tolerance
+    dataset = spglib.get_symmetry_dataset(
+        crystal_data.cell,
+        **other_kwargs,
+    )
+    # TODO: reorganize this better
+    return {
+        "crystal_data": crystal_data,
+        "dataset": dataset,
+        "symprec": symprec,
+    }
+
+
+def pytest_generate_tests(metafunc: pytest.Metafunc):
+    """Generate all crystal data tests tests."""
+    if "crystal_data" in metafunc.fixturenames:
+        data_root = TEST_DIR / "data"
+        all_crystal_data = []
+        # Path.walk was introduced in 3.12. For now use os.walk
+        for root, dirs, files in os.walk(data_root):
+            for file_name in files:
+                file_path = Path(root) / file_name
+                if file_path.suffix not in (".yaml", ".yml"):
+                    continue
+                relative_path = file_path.relative_to(data_root)
+                # Strip the suffix
+                relative_path = relative_path.with_suffix("")
+                crystal_data = CrystalData.from_path(relative_path)
+                all_crystal_data.append(
+                    pytest.param(
+                        crystal_data,
+                        id=str(relative_path),
+                    )
+                )
+        metafunc.parametrize("crystal_data", all_crystal_data, scope="session")
diff --git a/test/functional/python/data/cubic/POSCAR-195 b/test/functional/python/data/cubic/POSCAR-195
deleted file mode 100644
index f3b62f53e..000000000
--- a/test/functional/python/data/cubic/POSCAR-195
+++ /dev/null
@@ -1,95 +0,0 @@
-$cell vectors
-1.0
- 10.3499951298926707    0.0000000000000000    0.0000000000000000
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- 4 4 32 48
-Direct
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-  0.0000000000000000    0.5000000000000000    0.5000000000000000 # Co2
-  0.5000000000000000    0.0000000000000000    0.5000000000000000 # Co3
-  0.5000000000000000    0.5000000000000000    0.0000000000000000 # Co4
-  0.2900000000000001    0.2900000000000001    0.2900000000000001 # N1
-  0.2100000000000000    0.2100000000000000    0.2100000000000000 # N2
-  0.1999999999999999    0.0000000000000000    0.0000000000000000 # N3
-  0.7000000000000000    0.0000000000000000    0.5000000000000000 # N4
-  0.7000000000000000    0.5000000000000000    0.0000000000000000 # N5
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-  0.5000000000000000    0.7000000000000000    0.0000000000000000 # N8
-  0.0000000000000000    0.7000000000000000    0.5000000000000000 # N9
-  0.5000000000000000    0.1999999999999999    0.5000000000000000 # N10
-  0.0000000000000000    0.0000000000000000    0.1999999999999999 # N11
-  0.0000000000000000    0.5000000000000000    0.7000000000000000 # N12
-  0.5000000000000000    0.0000000000000000    0.7000000000000000 # N13
-  0.5000000000000000    0.5000000000000000    0.1999999999999999 # N14
-  0.7100000000000001    0.7100000000000001    0.2900000000000001 # N15
-  0.7900000000000000    0.7900000000000000    0.2100000000000000 # N16
-  0.2900000000000001    0.7100000000000001    0.7100000000000001 # N17
-  0.2100000000000000    0.7900000000000000    0.7900000000000000 # N18
-  0.0000000000000000   -0.1999999999999999    0.0000000000000000 # N19
-  0.5000000000000000    0.3000000000000001    0.0000000000000000 # N20
-  0.0000000000000000    0.3000000000000001    0.5000000000000000 # N21
-  0.5000000000000000   -0.1999999999999999    0.5000000000000000 # N22
-  0.7100000000000001    0.2900000000000001    0.7100000000000001 # N23
-  0.7900000000000000    0.2100000000000000    0.7900000000000000 # N24
-  0.0000000000000000    0.0000000000000000   -0.1999999999999999 # N25
-  0.0000000000000000    0.5000000000000000    0.3000000000000001 # N26
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-  0.7499999999999999    0.0000000000000000    0.5999999999999996 # O8
-  0.1000000000000002    0.2499999999999998    0.0000000000000000 # O9
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- -0.1000000000000002   -0.2499999999999998    0.0000000000000000 # O13
-  0.3999999999999999   -0.2499999999999998    0.5000000000000000 # O14
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-  0.2500000000000003    0.5000000000000000    0.3999999999999999 # O18
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- -0.1000000000000002    0.2499999999999998    0.0000000000000000 # O21
-  0.3999999999999999    0.2499999999999998    0.5000000000000000 # O22
- -0.0999999999999997    0.7499999999999999    0.5000000000000000 # O23
-  0.3999999999999999    0.7499999999999999    0.0000000000000000 # O24
- -0.2499999999999998    0.0000000000000000    0.1000000000000002 # O25
- -0.2499999999999998    0.5000000000000000    0.5999999999999996 # O26
-  0.2499999999999998    0.5000000000000000    0.1000000000000002 # O27
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- -0.2499999999999998    0.0000000000000000   -0.1000000000000002 # O29
- -0.2499999999999998    0.5000000000000000    0.3999999999999999 # O30
-  0.2499999999999998    0.5000000000000000   -0.1000000000000002 # O31
-  0.2499999999999998    0.0000000000000000    0.3999999999999999 # O32
-  0.1000000000000002   -0.2499999999999998    0.0000000000000000 # O33
-  0.5999999999999996   -0.2499999999999998    0.5000000000000000 # O34
-  0.1000000000000002    0.2499999999999998    0.5000000000000000 # O35
-  0.5999999999999996    0.2499999999999998    0.0000000000000000 # O36
-  0.0000000000000000   -0.1000000000000002    0.2499999999999998 # O37
-  0.5000000000000000    0.3999999999999999    0.2499999999999998 # O38
-  0.5000000000000000   -0.0999999999999997    0.7499999999999999 # O39
-  0.0000000000000000    0.3999999999999999    0.7499999999999999 # O40
-  0.0000000000000000   -0.1000000000000002   -0.2499999999999998 # O41
-  0.5000000000000000    0.3999999999999999   -0.2499999999999998 # O42
-  0.5000000000000000   -0.1000000000000002    0.2499999999999998 # O43
-  0.0000000000000000    0.3999999999999999    0.2499999999999998 # O44
-  0.0000000000000000    0.1000000000000002   -0.2499999999999998 # O45
-  0.5000000000000000    0.5999999999999996   -0.2499999999999998 # O46
-  0.5000000000000000    0.1000000000000002    0.2499999999999998 # O47
-  0.0000000000000000    0.5999999999999996    0.2499999999999998 # O48
diff --git a/test/functional/python/data/cubic/POSCAR-195-2 b/test/functional/python/data/cubic/POSCAR-195-2
deleted file mode 100644
index 60c28ef95..000000000
--- a/test/functional/python/data/cubic/POSCAR-195-2
+++ /dev/null
@@ -1,27 +0,0 @@
-$cell vectors
-1.0
-  7.2659965810434937    0.0000000000000000    0.0000000000000000
-  0.0000000000000000    7.2659965810434937    0.0000000000000000
-  0.0000000000000000    0.0000000000000000    7.2659965810434937
- 12 7 1
-Direct
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-  0.7157999999999998    0.7157999999999998    0.7157999999999998 # Cd2
-  0.7636999999999997    0.7636999999999997    0.7636999999999997 # Cd3
-  0.7829999999999997    0.7829999999999997    0.2170000000000001 # Cd4
-  0.2842000000000001    0.2842000000000001    0.7157999999999998 # Cd5
-  0.2363000000000002    0.2363000000000002    0.7636999999999997 # Cd6
-  0.2170000000000001    0.7829999999999997    0.7829999999999997 # Cd7
-  0.7157999999999998    0.2842000000000001    0.2842000000000001 # Cd8
-  0.7636999999999997    0.2363000000000002    0.2363000000000002 # Cd9
-  0.7829999999999997    0.2170000000000001    0.7829999999999997 # Cd10
-  0.2842000000000001    0.7157999999999998    0.2842000000000001 # Cd11
-  0.2363000000000002    0.7636999999999997    0.2363000000000002 # Cd12
-  0.0000000000000000    0.0000000000000000    0.0000000000000000 # As1
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-  0.0000000000000000    0.6672000000000000    0.5000000000000000 # As5
-  0.6672000000000000    0.5000000000000000    0.0000000000000000 # As6
-  0.5000000000000000    0.0000000000000000    0.6672000000000000 # As7
-  0.5000000000000000    0.5000000000000000    0.5000000000000000 # Cl1
diff --git a/test/functional/python/data/cubic/POSCAR-196 b/test/functional/python/data/cubic/POSCAR-196
deleted file mode 100644
index ced4ed325..000000000
--- a/test/functional/python/data/cubic/POSCAR-196
+++ /dev/null
@@ -1,247 +0,0 @@
-$cell vectors
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- 80 56 96 8
-Direct
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-  0.8710000000000002    0.3710000000000004    0.3709999999999999 # Li18
-  0.0420000000000002    0.7500000000000003    0.7500000000000003 # Li19
- -0.0129999999999997    0.7500000000000003    0.7500000000000003 # Li20
-  0.5420000000000004    0.2500000000000002    0.7500000000000003 # Li21
-  0.4870000000000002    0.2500000000000002    0.7500000000000003 # Li22
-  0.5420000000000004    0.7500000000000003    0.2500000000000002 # Li23
-  0.4870000000000002    0.7500000000000003    0.2500000000000002 # Li24
-  0.2500000000000002    0.0420000000000002    0.2500000000000002 # Li25
-  0.2500000000000002   -0.0130000000000001    0.2500000000000002 # Li26
-  0.2500000000000002    0.5420000000000004    0.7500000000000003 # Li27
-  0.2500000000000002    0.4870000000000002    0.7500000000000003 # Li28
-  0.7500000000000003    0.0420000000000002    0.7500000000000003 # Li29
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-  0.7500000000000003    0.5130000000000003    0.7500000000000003 # Li38
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-  0.2500000000000002    1.0130000000000003    0.7500000000000003 # Li42
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-  0.3610000000000000    0.1390000000000003    0.1389999999999998 # Li51
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-  0.3710000000000004    0.6290000000000002    0.1289999999999999 # Li54
-  0.8610000000000003    0.1390000000000003    0.6390000000000001 # Li55
-  0.3710000000000004    0.1289999999999999    0.6290000000000002 # Li56
-  0.6390000000000001    0.3610000000000000    0.6390000000000001 # Li57
-  0.6290000000000002    0.8710000000000002    0.6290000000000002 # Li58
-  0.6390000000000001    0.8610000000000003    0.1389999999999998 # Li59
-  0.6290000000000002    0.3709999999999999    0.1289999999999999 # Li60
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-  0.5130000000000003    0.7500000000000003    0.7500000000000003 # Li70
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-  0.2500000000000002    0.2500000000000002    0.4580000000000001 # Li75
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-  0.9022000000000001    0.4782000000000000    0.1811000000000001 # O56
-  0.8177000000000001    0.0232000000000001    0.9015000000000003 # O57
-  0.4022000000000002    0.0218000000000003    0.8189000000000001 # O58
-  0.8177000000000001    0.5232000000000004    0.4014999999999999 # O59
-  0.4022000000000002    0.5218000000000002    0.3188999999999997 # O60
-  0.3177000000000000    0.0232000000000001    0.4015000000000002 # O61
-  0.9022000000000001    0.0217999999999999    0.3189000000000001 # O62
-  0.3177000000000000    0.5232000000000004    0.9015000000000005 # O63
-  0.9022000000000001    0.5218000000000002    0.8189000000000001 # O64
-  0.0985000000000000    0.8177000000000001    0.9768000000000003 # O65
-  0.1811000000000001    0.4022000000000002    0.9782000000000003 # O66
-  0.0985000000000000    0.3177000000000000    0.4768000000000002 # O67
-  0.1811000000000001    0.9022000000000001    0.4782000000000000 # O68
-  0.5985000000000003    0.8177000000000001    0.4768000000000002 # O69
-  0.6811000000000003    0.4022000000000002    0.4782000000000000 # O70
-  0.5985000000000003    0.3177000000000000    0.9768000000000003 # O71
-  0.6811000000000003    0.9022000000000003    0.9782000000000003 # O72
-  0.9768000000000003    0.9015000000000003    0.1823000000000003 # O73
-  0.9782000000000003    0.8189000000000001    0.5977999999999999 # O74
-  0.9768000000000003    0.4015000000000002    0.6823000000000001 # O75
-  0.9782000000000003    0.3189000000000001    0.0978000000000001 # O76
-  0.4768000000000002    0.9015000000000005    0.6823000000000001 # O77
-  0.4782000000000004    0.8189000000000001    0.0978000000000001 # O78
-  0.4768000000000002    0.4015000000000002    0.1823000000000003 # O79
-  0.4782000000000004    0.3189000000000001    0.5978000000000003 # O80
-  0.0232000000000001    0.9015000000000005    0.8177000000000001 # O81
-  0.0218000000000003    0.8189000000000001    0.4022000000000002 # O82
-  0.0232000000000001    0.4015000000000002    0.3177000000000000 # O83
-  0.0218000000000003    0.3189000000000001    0.9022000000000001 # O84
-  0.5232000000000004    0.9015000000000003    0.3177000000000000 # O85
-  0.5218000000000002    0.8189000000000004    0.9022000000000001 # O86
-  0.5232000000000004    0.4015000000000002    0.8177000000000001 # O87
-  0.5218000000000002    0.3189000000000001    0.4022000000000002 # O88
-  0.9768000000000003    0.0985000000000000    0.8177000000000001 # O89
-  0.9782000000000003    0.1811000000000001    0.4022000000000002 # O90
-  0.9768000000000003    0.5985000000000003    0.3177000000000000 # O91
-  0.9782000000000003    0.6811000000000003    0.9022000000000001 # O92
-  0.4768000000000002    0.0985000000000000    0.3177000000000000 # O93
-  0.4782000000000004    0.1811000000000001    0.9022000000000001 # O94
-  0.4768000000000006    0.5985000000000003    0.8177000000000001 # O95
-  0.4782000000000004    0.6811000000000003    0.4022000000000002 # O96
-  0.2500000000000002    0.2500000000000002    0.2500000000000002 # Cl1
-  0.7500000000000003    0.7500000000000003    0.7500000000000003 # Cl2
-  0.2500000000000002    0.7500000000000003    0.7500000000000003 # Cl3
-  0.7500000000000003    0.2500000000000002    0.2500000000000002 # Cl4
-  0.7500000000000003    0.2500000000000002    0.7500000000000003 # Cl5
-  0.2500000000000002    0.7500000000000003    0.2500000000000002 # Cl6
-  0.7500000000000003    0.7500000000000003    0.2500000000000002 # Cl7
-  0.2500000000000002    0.2500000000000002    0.7500000000000003 # Cl8
diff --git a/test/functional/python/data/cubic/POSCAR-196-2 b/test/functional/python/data/cubic/POSCAR-196-2
deleted file mode 100644
index 6897206de..000000000
--- a/test/functional/python/data/cubic/POSCAR-196-2
+++ /dev/null
@@ -1,439 +0,0 @@
-$cell vectors
-1.0
- 18.7499911773417942    0.0000000000000000    0.0000000000000000
-  0.0000000000000000   18.7499911773417942    0.0000000000000000
-  0.0000000000000000    0.0000000000000000   18.7499911773417942
- 80 352
-Direct
-  0.9139999999999999    0.9140000000000004    0.9139999999999999 # Si1
-  0.6649999999999998    0.6649999999999998    0.6649999999999998 # Si2
-  0.3220000000000000    0.0000000000000000    0.0000000000000000 # Si3
-  0.0720000000000001    0.2500000000000002    0.2499999999999999 # Si4
-  0.9139999999999999    0.4140000000000003    0.4140000000000003 # Si5
-  0.6649999999999998    0.1650000000000001    0.1650000000000001 # Si6
-  0.3220000000000000    0.5000000000000001    0.5000000000000001 # Si7
-  0.0720000000000001    0.7500000000000000    0.7500000000000000 # Si8
-  0.4140000000000003    0.9139999999999999    0.4140000000000003 # Si9
-  0.1650000000000001    0.6649999999999998    0.1650000000000001 # Si10
-  0.8220000000000001    0.0000000000000000    0.5000000000000001 # Si11
-  0.5719999999999998    0.2500000000000002    0.7500000000000000 # Si12
-  0.4140000000000003    0.4140000000000003    0.9139999999999999 # Si13
-  0.1650000000000001    0.1650000000000001    0.6649999999999998 # Si14
-  0.8220000000000001    0.5000000000000001    0.0000000000000000 # Si15
-  0.5719999999999998    0.7500000000000000    0.2499999999999999 # Si16
-  0.0000000000000000    0.3220000000000000    0.0000000000000000 # Si17
-  0.2499999999999999    0.0720000000000001    0.2499999999999999 # Si18
-  0.0000000000000000    0.8220000000000001    0.5000000000000001 # Si19
-  0.2500000000000002    0.5720000000000002    0.7500000000000000 # Si20
-  0.5000000000000001    0.3220000000000000    0.5000000000000001 # Si21
-  0.7500000000000000    0.0720000000000001    0.7500000000000000 # Si22
-  0.5000000000000001    0.8220000000000001    0.0000000000000000 # Si23
-  0.7500000000000000    0.5719999999999998    0.2499999999999999 # Si24
-  0.0000000000000000    0.0000000000000000    0.3220000000000000 # Si25
-  0.2499999999999999    0.2499999999999999    0.0720000000000001 # Si26
-  0.0000000000000000    0.5000000000000001    0.8220000000000001 # Si27
-  0.2500000000000002    0.7500000000000000    0.5719999999999998 # Si28
-  0.5000000000000001    0.0000000000000000    0.8220000000000001 # Si29
-  0.7500000000000000    0.2500000000000002    0.5719999999999998 # Si30
-  0.5000000000000001    0.5000000000000001    0.3220000000000000 # Si31
-  0.7500000000000000    0.7500000000000000    0.0720000000000001 # Si32
-  0.0860000000000002    0.0860000000000002    0.9139999999999999 # Si33
-  0.3349999999999999    0.3349999999999999    0.6649999999999998 # Si34
-  0.0860000000000002    0.5859999999999999    0.4140000000000003 # Si35
-  0.3349999999999999    0.8350000000000000    0.1650000000000001 # Si36
-  0.5859999999999999    0.0859999999999999    0.4140000000000003 # Si37
-  0.8350000000000000    0.3349999999999999    0.1650000000000001 # Si38
-  0.5859999999999999    0.5859999999999999    0.9139999999999999 # Si39
-  0.8350000000000000    0.8350000000000000    0.6649999999999998 # Si40
-  0.9139999999999999    0.0859999999999999    0.0859999999999999 # Si41
-  0.6649999999999998    0.3349999999999999    0.3349999999999999 # Si42
-  0.0000000000000000    0.6779999999999999    0.0000000000000000 # Si43
-  0.2500000000000002    0.9280000000000002    0.7500000000000000 # Si44
-  0.9139999999999999    0.5859999999999999    0.5859999999999999 # Si45
-  0.6650000000000001    0.8350000000000000    0.8350000000000000 # Si46
-  0.0000000000000000    0.1780000000000001    0.5000000000000001 # Si47
-  0.2500000000000002    0.4280000000000000    0.2499999999999999 # Si48
-  0.4140000000000003    0.0860000000000002    0.5859999999999999 # Si49
-  0.1650000000000001    0.3349999999999999    0.8350000000000000 # Si50
-  0.5000000000000001    0.6780000000000002    0.5000000000000001 # Si51
-  0.7500000000000000    0.9280000000000002    0.2499999999999999 # Si52
-  0.4140000000000003    0.5859999999999999    0.0859999999999999 # Si53
-  0.1650000000000001    0.8350000000000000    0.3349999999999999 # Si54
-  0.5000000000000001    0.1780000000000001    0.0000000000000000 # Si55
-  0.7500000000000000    0.4280000000000000    0.7500000000000000 # Si56
-  0.0860000000000002    0.9139999999999999    0.0859999999999999 # Si57
-  0.3349999999999999    0.6649999999999998    0.3349999999999999 # Si58
-  0.0000000000000000    0.0000000000000000    0.6779999999999999 # Si59
-  0.7500000000000000    0.2500000000000002    0.9280000000000002 # Si60
-  0.0860000000000002    0.4140000000000003    0.5859999999999999 # Si61
-  0.3349999999999999    0.1650000000000001    0.8350000000000000 # Si62
-  0.0000000000000000    0.5000000000000001    0.1780000000000001 # Si63
-  0.7500000000000000    0.7500000000000000    0.4280000000000000 # Si64
-  0.5859999999999999    0.9139999999999999    0.5859999999999999 # Si65
-  0.8350000000000000    0.6649999999999998    0.8350000000000000 # Si66
-  0.5000000000000001    0.0000000000000000    0.1780000000000001 # Si67
-  0.2500000000000002    0.2500000000000002    0.4280000000000000 # Si68
-  0.5859999999999999    0.4140000000000003    0.0859999999999999 # Si69
-  0.8350000000000000    0.1650000000000001    0.3349999999999999 # Si70
-  0.5000000000000001    0.5000000000000001    0.6779999999999999 # Si71
-  0.2500000000000002    0.7500000000000000    0.9280000000000002 # Si72
-  0.6779999999999999    0.0000000000000000    0.0000000000000000 # Si73
-  0.9280000000000002    0.7500000000000000    0.2499999999999999 # Si74
-  0.6779999999999999    0.5000000000000001    0.5000000000000001 # Si75
-  0.9280000000000002    0.2500000000000002    0.7500000000000000 # Si76
-  0.1780000000000001    0.0000000000000000    0.5000000000000001 # Si77
-  0.4280000000000000    0.7500000000000000    0.7500000000000000 # Si78
-  0.1780000000000001    0.5000000000000001    0.0000000000000000 # Si79
-  0.4280000000000000    0.2500000000000002    0.2499999999999999 # Si80
-  0.0000000000000000    0.0000000000000000    0.0000000000000000 # Li1
-  0.5000000000000001    0.5000000000000001    0.5000000000000001 # Li2
-  0.2499999999999999    0.2500000000000002    0.2499999999999999 # Li3
-  0.7500000000000000    0.7500000000000000    0.7500000000000000 # Li4
-  0.0800000000000001    0.0800000000000001    0.0800000000000001 # Li5
-  0.1669999999999999    0.1669999999999999    0.1669999999999999 # Li6
-  0.3300000000000000    0.3300000000000000    0.3300000000000000 # Li7
-  0.4200000000000002    0.4199999999999999    0.4199999999999999 # Li8
-  0.5829999999999999    0.5830000000000002    0.5829999999999999 # Li9
-  0.8330000000000000    0.8330000000000000    0.8330000000000000 # Li10
-  0.1669999999999999    0.0000000000000000    0.0000000000000000 # Li11
-  0.5829999999999999    0.2500000000000002    0.2499999999999999 # Li12
-  0.8390000000000000    0.1670000000000002    0.9950000000000001 # Li13
-  0.6580000000000000    0.1670000000000002    0.9970000000000000 # Li14
-  0.2499999999999999    0.0870000000000000    0.0870000000000000 # Li15
-  0.7500000000000000    0.0830000000000000    0.0830000000000000 # Li16
-  0.0000000000000000    0.5000000000000001    0.5000000000000001 # Li17
-  0.5000000000000001    0.0000000000000000    0.0000000000000000 # Li18
-  0.2500000000000002    0.7500000000000000    0.7500000000000000 # Li19
-  0.7500000000000000    0.2500000000000002    0.2499999999999999 # Li20
-  0.0800000000000001    0.5800000000000000    0.5800000000000000 # Li21
-  0.1670000000000002    0.6669999999999998    0.6669999999999998 # Li22
-  0.3300000000000000    0.8300000000000002    0.8300000000000002 # Li23
-  0.4200000000000002    0.9199999999999998    0.9199999999999998 # Li24
-  0.5829999999999999    0.0830000000000000    0.0830000000000000 # Li25
-  0.8330000000000000    0.3329999999999999    0.3329999999999999 # Li26
-  0.1670000000000002    0.5000000000000001    0.5000000000000001 # Li27
-  0.5829999999999999    0.7500000000000000    0.7500000000000000 # Li28
-  0.8390000000000000    0.6669999999999998    0.4950000000000003 # Li29
-  0.6580000000000000    0.6669999999999998    0.4970000000000000 # Li30
-  0.2500000000000002    0.5870000000000001    0.5869999999999999 # Li31
-  0.7500000000000000    0.5830000000000002    0.5829999999999999 # Li32
-  0.5000000000000001    0.0000000000000000    0.5000000000000001 # Li33
-  0.0000000000000000    0.5000000000000001    0.0000000000000000 # Li34
-  0.7500000000000000    0.2500000000000002    0.7500000000000000 # Li35
-  0.2500000000000002    0.7500000000000000    0.2499999999999999 # Li36
-  0.5800000000000000    0.0800000000000001    0.5800000000000000 # Li37
-  0.6669999999999998    0.1670000000000002    0.6669999999999998 # Li38
-  0.8300000000000002    0.3300000000000000    0.8300000000000002 # Li39
-  0.9199999999999998    0.4200000000000002    0.9199999999999998 # Li40
-  0.0830000000000000    0.5829999999999999    0.0830000000000000 # Li41
-  0.3329999999999999    0.8330000000000000    0.3329999999999999 # Li42
-  0.6669999999999998    0.0000000000000000    0.5000000000000001 # Li43
-  0.0830000000000000    0.2500000000000002    0.7500000000000000 # Li44
-  0.3390000000000000    0.1670000000000002    0.4950000000000003 # Li45
-  0.1580000000000000    0.1670000000000002    0.4970000000000000 # Li46
-  0.7500000000000000    0.0870000000000000    0.5869999999999999 # Li47
-  0.2500000000000002    0.0830000000000000    0.5829999999999999 # Li48
-  0.5000000000000001    0.5000000000000001    0.0000000000000000 # Li49
-  0.0000000000000000    0.0000000000000000    0.5000000000000001 # Li50
-  0.7500000000000000    0.7500000000000000    0.2499999999999999 # Li51
-  0.2500000000000002    0.2500000000000002    0.7500000000000000 # Li52
-  0.5800000000000000    0.5800000000000000    0.0800000000000001 # Li53
-  0.6669999999999998    0.6669999999999998    0.1669999999999999 # Li54
-  0.8300000000000002    0.8300000000000002    0.3300000000000000 # Li55
-  0.9199999999999998    0.9199999999999998    0.4199999999999999 # Li56
-  0.0830000000000000    0.0830000000000000    0.5829999999999999 # Li57
-  0.3329999999999999    0.3330000000000002    0.8330000000000000 # Li58
-  0.6669999999999998    0.5000000000000001    0.0000000000000000 # Li59
-  0.0830000000000000    0.7500000000000000    0.2499999999999999 # Li60
-  0.3390000000000000    0.6669999999999998    0.9950000000000001 # Li61
-  0.1580000000000000    0.6669999999999998    0.9970000000000000 # Li62
-  0.7500000000000000    0.5869999999999999    0.0870000000000000 # Li63
-  0.2500000000000002    0.5829999999999999    0.0830000000000000 # Li64
-  0.0000000000000000    0.1669999999999999    0.0000000000000000 # Li65
-  0.2500000000000002    0.5829999999999999    0.2499999999999999 # Li66
-  0.9950000000000001    0.8390000000000000    0.1669999999999999 # Li67
-  0.9970000000000000    0.6580000000000000    0.1669999999999999 # Li68
-  0.0870000000000000    0.2499999999999999    0.0870000000000000 # Li69
-  0.0830000000000000    0.7500000000000000    0.0830000000000000 # Li70
-  0.0000000000000000    0.6669999999999998    0.5000000000000001 # Li71
-  0.2500000000000002    0.0830000000000000    0.7500000000000000 # Li72
-  0.9950000000000001    0.3390000000000000    0.6669999999999998 # Li73
-  0.9970000000000000    0.1580000000000000    0.6669999999999998 # Li74
-  0.0870000000000000    0.7500000000000000    0.5869999999999999 # Li75
-  0.0830000000000000    0.2500000000000002    0.5829999999999999 # Li76
-  0.5000000000000001    0.1670000000000002    0.5000000000000001 # Li77
-  0.7500000000000000    0.5830000000000002    0.7500000000000000 # Li78
-  0.4950000000000003    0.8390000000000000    0.6669999999999998 # Li79
-  0.4970000000000000    0.6580000000000000    0.6669999999999998 # Li80
-  0.5869999999999999    0.2500000000000002    0.5869999999999999 # Li81
-  0.5829999999999999    0.7500000000000000    0.5829999999999999 # Li82
-  0.5000000000000001    0.6669999999999998    0.0000000000000000 # Li83
-  0.7500000000000000    0.0830000000000000    0.2499999999999999 # Li84
-  0.4950000000000003    0.3390000000000000    0.1669999999999999 # Li85
-  0.4970000000000000    0.1580000000000000    0.1669999999999999 # Li86
-  0.5869999999999999    0.7500000000000000    0.0870000000000000 # Li87
-  0.5829999999999999    0.2499999999999999    0.0830000000000000 # Li88
-  0.0000000000000000    0.0000000000000000    0.1669999999999999 # Li89
-  0.2500000000000002    0.2500000000000002    0.5829999999999999 # Li90
-  0.1670000000000002    0.9950000000000001    0.8390000000000000 # Li91
-  0.1670000000000002    0.9970000000000000    0.6580000000000000 # Li92
-  0.0870000000000000    0.0870000000000000    0.2499999999999999 # Li93
-  0.0830000000000000    0.0830000000000000    0.7500000000000000 # Li94
-  0.0000000000000000    0.5000000000000001    0.6669999999999998 # Li95
-  0.2500000000000002    0.7500000000000000    0.0830000000000000 # Li96
-  0.1670000000000002    0.4950000000000003    0.3390000000000000 # Li97
-  0.1669999999999999    0.4970000000000000    0.1580000000000000 # Li98
-  0.0870000000000000    0.5870000000000001    0.7500000000000000 # Li99
-  0.0830000000000000    0.5829999999999999    0.2499999999999999 # Li100
-  0.5000000000000001    0.0000000000000000    0.6669999999999998 # Li101
-  0.7500000000000000    0.2499999999999999    0.0830000000000000 # Li102
-  0.6669999999999998    0.9950000000000001    0.3390000000000000 # Li103
-  0.6669999999999998    0.9970000000000000    0.1580000000000000 # Li104
-  0.5869999999999999    0.0870000000000000    0.7500000000000000 # Li105
-  0.5829999999999999    0.0830000000000000    0.2499999999999999 # Li106
-  0.5000000000000001    0.5000000000000001    0.1669999999999999 # Li107
-  0.7500000000000000    0.7500000000000000    0.5829999999999999 # Li108
-  0.6669999999999998    0.4950000000000003    0.8390000000000000 # Li109
-  0.6669999999999998    0.4970000000000000    0.6580000000000000 # Li110
-  0.5869999999999999    0.5869999999999999    0.2499999999999999 # Li111
-  0.5829999999999999    0.5830000000000002    0.7500000000000000 # Li112
-  0.9199999999999998    0.9199999999999998    0.0800000000000001 # Li113
-  0.8330000000000000    0.8330000000000000    0.1669999999999999 # Li114
-  0.6699999999999998    0.6699999999999998    0.3300000000000000 # Li115
-  0.5800000000000000    0.5800000000000000    0.4199999999999999 # Li116
-  0.4170000000000001    0.4170000000000001    0.5829999999999999 # Li117
-  0.1670000000000002    0.1670000000000002    0.8330000000000000 # Li118
-  0.8330000000000000    0.0050000000000002    0.8390000000000000 # Li119
-  0.8330000000000000    0.0030000000000002    0.6580000000000000 # Li120
-  0.9130000000000000    0.9130000000000000    0.2499999999999999 # Li121
-  0.9170000000000000    0.9170000000000000    0.7500000000000000 # Li122
-  0.9199999999999998    0.4199999999999999    0.5800000000000000 # Li123
-  0.8330000000000000    0.3330000000000002    0.6669999999999998 # Li124
-  0.6699999999999998    0.1700000000000000    0.8300000000000002 # Li125
-  0.5800000000000002    0.0800000000000001    0.9199999999999998 # Li126
-  0.4170000000000001    0.9170000000000000    0.0830000000000000 # Li127
-  0.1670000000000002    0.6669999999999998    0.3329999999999999 # Li128
-  0.8330000000000000    0.5049999999999999    0.3390000000000000 # Li129
-  0.8330000000000000    0.5029999999999999    0.1580000000000000 # Li130
-  0.9130000000000000    0.4130000000000000    0.7500000000000000 # Li131
-  0.9170000000000000    0.4170000000000001    0.2499999999999999 # Li132
-  0.4200000000000002    0.9199999999999998    0.5800000000000000 # Li133
-  0.3330000000000002    0.8330000000000000    0.6669999999999998 # Li134
-  0.1700000000000000    0.6699999999999998    0.8300000000000002 # Li135
-  0.0800000000000001    0.5800000000000002    0.9199999999999998 # Li136
-  0.9170000000000000    0.4170000000000001    0.0830000000000000 # Li137
-  0.6669999999999998    0.1670000000000002    0.3329999999999999 # Li138
-  0.3329999999999999    0.0050000000000002    0.3390000000000000 # Li139
-  0.3329999999999999    0.0030000000000002    0.1580000000000000 # Li140
-  0.4130000000000000    0.9130000000000000    0.7500000000000000 # Li141
-  0.4170000000000001    0.9170000000000000    0.2499999999999999 # Li142
-  0.4199999999999999    0.4199999999999999    0.0800000000000001 # Li143
-  0.3329999999999999    0.3329999999999999    0.1669999999999999 # Li144
-  0.1700000000000000    0.1700000000000000    0.3300000000000000 # Li145
-  0.0800000000000001    0.0800000000000001    0.4199999999999999 # Li146
-  0.9170000000000000    0.9170000000000000    0.5829999999999999 # Li147
-  0.6669999999999998    0.6669999999999998    0.8330000000000000 # Li148
-  0.3330000000000002    0.5049999999999999    0.8390000000000000 # Li149
-  0.3330000000000002    0.5029999999999999    0.6580000000000000 # Li150
-  0.4130000000000000    0.4130000000000000    0.2499999999999999 # Li151
-  0.4170000000000001    0.4170000000000001    0.7500000000000000 # Li152
-  0.0800000000000001    0.9199999999999998    0.9199999999999998 # Li153
-  0.1670000000000002    0.8330000000000000    0.8330000000000000 # Li154
-  0.3300000000000000    0.6699999999999998    0.6699999999999998 # Li155
-  0.4200000000000002    0.5800000000000002    0.5800000000000000 # Li156
-  0.5829999999999999    0.4170000000000001    0.4170000000000001 # Li157
-  0.8330000000000000    0.1670000000000002    0.1669999999999999 # Li158
-  0.0000000000000000    0.8330000000000000    0.0000000000000000 # Li159
-  0.2500000000000002    0.4170000000000001    0.7500000000000000 # Li160
-  0.9950000000000001    0.1610000000000001    0.8330000000000000 # Li161
-  0.9970000000000000    0.3420000000000001    0.8330000000000000 # Li162
-  0.0870000000000000    0.7500000000000000    0.9130000000000000 # Li163
-  0.0830000000000000    0.2500000000000002    0.9170000000000000 # Li164
-  0.0800000000000001    0.4199999999999999    0.4199999999999999 # Li165
-  0.1670000000000002    0.3329999999999999    0.3329999999999999 # Li166
-  0.3300000000000000    0.1700000000000000    0.1700000000000000 # Li167
-  0.4199999999999999    0.0800000000000001    0.0800000000000001 # Li168
-  0.5830000000000002    0.9170000000000000    0.9170000000000000 # Li169
-  0.8330000000000000    0.6669999999999998    0.6669999999999998 # Li170
-  0.0000000000000000    0.3329999999999999    0.5000000000000001 # Li171
-  0.2500000000000002    0.9170000000000000    0.2499999999999999 # Li172
-  0.9950000000000001    0.6609999999999999    0.3329999999999999 # Li173
-  0.9970000000000000    0.8420000000000000    0.3329999999999999 # Li174
-  0.0870000000000000    0.2500000000000002    0.4130000000000000 # Li175
-  0.0830000000000000    0.7500000000000000    0.4170000000000001 # Li176
-  0.5800000000000000    0.9199999999999998    0.4199999999999999 # Li177
-  0.6669999999999998    0.8330000000000000    0.3329999999999999 # Li178
-  0.8300000000000002    0.6699999999999998    0.1700000000000000 # Li179
-  0.9199999999999998    0.5800000000000000    0.0800000000000001 # Li180
-  0.0830000000000000    0.4170000000000001    0.9170000000000000 # Li181
-  0.3329999999999999    0.1670000000000002    0.6669999999999998 # Li182
-  0.5000000000000001    0.8330000000000000    0.5000000000000001 # Li183
-  0.7500000000000000    0.4170000000000001    0.2499999999999999 # Li184
-  0.4950000000000003    0.1610000000000001    0.3329999999999999 # Li185
-  0.4970000000000000    0.3420000000000001    0.3329999999999999 # Li186
-  0.5869999999999999    0.7500000000000000    0.4130000000000000 # Li187
-  0.5829999999999999    0.2500000000000002    0.4170000000000001 # Li188
-  0.5800000000000000    0.4200000000000002    0.9199999999999998 # Li189
-  0.6669999999999998    0.3330000000000002    0.8330000000000000 # Li190
-  0.8300000000000002    0.1700000000000000    0.6699999999999998 # Li191
-  0.9199999999999998    0.0800000000000001    0.5800000000000000 # Li192
-  0.0830000000000000    0.9170000000000000    0.4170000000000001 # Li193
-  0.3329999999999999    0.6669999999999998    0.1669999999999999 # Li194
-  0.5000000000000001    0.3329999999999999    0.0000000000000000 # Li195
-  0.7500000000000000    0.9170000000000000    0.7500000000000000 # Li196
-  0.4950000000000003    0.6610000000000001    0.8330000000000000 # Li197
-  0.4970000000000000    0.8420000000000003    0.8330000000000000 # Li198
-  0.5870000000000001    0.2500000000000002    0.9130000000000000 # Li199
-  0.5830000000000002    0.7500000000000000    0.9170000000000000 # Li200
-  0.9199999999999998    0.0800000000000001    0.9199999999999998 # Li201
-  0.8330000000000000    0.1670000000000002    0.8330000000000000 # Li202
-  0.6699999999999998    0.3300000000000000    0.6699999999999998 # Li203
-  0.5800000000000000    0.4199999999999999    0.5800000000000000 # Li204
-  0.4170000000000001    0.5829999999999999    0.4170000000000001 # Li205
-  0.1670000000000002    0.8330000000000000    0.1669999999999999 # Li206
-  0.0000000000000000    0.0000000000000000    0.8330000000000000 # Li207
-  0.7500000000000000    0.2500000000000002    0.4170000000000001 # Li208
-  0.8330000000000000    0.9950000000000001    0.1610000000000001 # Li209
-  0.8330000000000000    0.9970000000000000    0.3420000000000001 # Li210
-  0.9130000000000000    0.0870000000000000    0.7500000000000000 # Li211
-  0.9170000000000000    0.0830000000000000    0.2499999999999999 # Li212
-  0.9199999999999998    0.5800000000000000    0.4199999999999999 # Li213
-  0.8330000000000000    0.6669999999999998    0.3329999999999999 # Li214
-  0.6699999999999998    0.8300000000000002    0.1700000000000000 # Li215
-  0.5800000000000002    0.9199999999999998    0.0800000000000001 # Li216
-  0.4170000000000001    0.0830000000000000    0.9170000000000000 # Li217
-  0.1670000000000002    0.3330000000000002    0.6669999999999998 # Li218
-  0.0000000000000000    0.5000000000000001    0.3329999999999999 # Li219
-  0.7500000000000000    0.7500000000000000    0.9170000000000000 # Li220
-  0.8330000000000000    0.4950000000000003    0.6609999999999999 # Li221
-  0.8330000000000000    0.4970000000000000    0.8420000000000000 # Li222
-  0.9130000000000000    0.5869999999999999    0.2499999999999999 # Li223
-  0.9170000000000000    0.5830000000000002    0.7500000000000000 # Li224
-  0.4199999999999999    0.0800000000000001    0.4199999999999999 # Li225
-  0.3329999999999999    0.1670000000000002    0.3329999999999999 # Li226
-  0.1700000000000000    0.3300000000000000    0.1700000000000000 # Li227
-  0.0800000000000001    0.4199999999999999    0.0800000000000001 # Li228
-  0.9170000000000000    0.5830000000000002    0.9170000000000000 # Li229
-  0.6669999999999998    0.8330000000000000    0.6669999999999998 # Li230
-  0.5000000000000001    0.0000000000000000    0.3329999999999999 # Li231
-  0.2500000000000002    0.2500000000000002    0.9170000000000000 # Li232
-  0.3330000000000002    0.9950000000000001    0.6609999999999999 # Li233
-  0.3330000000000002    0.9970000000000000    0.8420000000000000 # Li234
-  0.4130000000000000    0.0870000000000000    0.2499999999999999 # Li235
-  0.4170000000000001    0.0830000000000000    0.7500000000000000 # Li236
-  0.4200000000000002    0.5800000000000000    0.9199999999999998 # Li237
-  0.3330000000000002    0.6669999999999998    0.8330000000000000 # Li238
-  0.1700000000000000    0.8300000000000002    0.6699999999999998 # Li239
-  0.0800000000000001    0.9199999999999998    0.5800000000000000 # Li240
-  0.9170000000000000    0.0830000000000000    0.4170000000000001 # Li241
-  0.6669999999999998    0.3329999999999999    0.1669999999999999 # Li242
-  0.5000000000000001    0.5000000000000001    0.8330000000000000 # Li243
-  0.2500000000000002    0.7500000000000000    0.4170000000000001 # Li244
-  0.3329999999999999    0.4950000000000003    0.1610000000000001 # Li245
-  0.3329999999999999    0.4970000000000000    0.3420000000000001 # Li246
-  0.4130000000000000    0.5870000000000001    0.7500000000000000 # Li247
-  0.4170000000000001    0.5829999999999999    0.2499999999999999 # Li248
-  0.0049999999999999    0.1610000000000001    0.1669999999999999 # Li249
-  0.0030000000000002    0.3420000000000001    0.1669999999999999 # Li250
-  0.9130000000000000    0.7500000000000000    0.0870000000000000 # Li251
-  0.9170000000000000    0.2499999999999999    0.0830000000000000 # Li252
-  0.0050000000000002    0.6610000000000001    0.6669999999999998 # Li253
-  0.0030000000000002    0.8420000000000003    0.6669999999999998 # Li254
-  0.9130000000000000    0.2500000000000002    0.5869999999999999 # Li255
-  0.9170000000000000    0.7500000000000000    0.5829999999999999 # Li256
-  0.5049999999999999    0.1610000000000001    0.6669999999999998 # Li257
-  0.5029999999999999    0.3420000000000001    0.6669999999999998 # Li258
-  0.4130000000000000    0.7500000000000000    0.5869999999999999 # Li259
-  0.4170000000000001    0.2500000000000002    0.5829999999999999 # Li260
-  0.5049999999999999    0.6609999999999999    0.1669999999999999 # Li261
-  0.5029999999999999    0.8420000000000000    0.1669999999999999 # Li262
-  0.4130000000000000    0.2499999999999999    0.0870000000000000 # Li263
-  0.4170000000000001    0.7500000000000000    0.0830000000000000 # Li264
-  0.0050000000000002    0.8390000000000000    0.8330000000000000 # Li265
-  0.0030000000000002    0.6580000000000000    0.8330000000000000 # Li266
-  0.9130000000000000    0.2500000000000002    0.9130000000000000 # Li267
-  0.9170000000000000    0.7500000000000000    0.9170000000000000 # Li268
-  0.0050000000000002    0.3390000000000000    0.3329999999999999 # Li269
-  0.0030000000000002    0.1580000000000000    0.3329999999999999 # Li270
-  0.9130000000000000    0.7500000000000000    0.4130000000000000 # Li271
-  0.9170000000000000    0.2500000000000002    0.4170000000000001 # Li272
-  0.5049999999999999    0.8390000000000000    0.3329999999999999 # Li273
-  0.5029999999999999    0.6580000000000000    0.3329999999999999 # Li274
-  0.4130000000000000    0.2500000000000002    0.4130000000000000 # Li275
-  0.4170000000000001    0.7500000000000000    0.4170000000000001 # Li276
-  0.5049999999999999    0.3390000000000000    0.8330000000000000 # Li277
-  0.5029999999999999    0.1580000000000000    0.8330000000000000 # Li278
-  0.4130000000000000    0.7500000000000000    0.9130000000000000 # Li279
-  0.4170000000000001    0.2500000000000002    0.9170000000000000 # Li280
-  0.1669999999999999    0.0049999999999999    0.1610000000000001 # Li281
-  0.1669999999999999    0.0030000000000002    0.3420000000000001 # Li282
-  0.0870000000000000    0.9130000000000000    0.7500000000000000 # Li283
-  0.0830000000000000    0.9170000000000000    0.2499999999999999 # Li284
-  0.1670000000000002    0.5049999999999999    0.6609999999999999 # Li285
-  0.1670000000000002    0.5029999999999999    0.8420000000000000 # Li286
-  0.0870000000000000    0.4130000000000000    0.2499999999999999 # Li287
-  0.0830000000000000    0.4170000000000001    0.7500000000000000 # Li288
-  0.6669999999999998    0.0050000000000002    0.6609999999999999 # Li289
-  0.6669999999999998    0.0030000000000002    0.8420000000000000 # Li290
-  0.5870000000000001    0.9130000000000000    0.2499999999999999 # Li291
-  0.5830000000000002    0.9170000000000000    0.7500000000000000 # Li292
-  0.6669999999999998    0.5049999999999999    0.1610000000000001 # Li293
-  0.6669999999999998    0.5029999999999999    0.3420000000000001 # Li294
-  0.5869999999999999    0.4130000000000000    0.7500000000000000 # Li295
-  0.5829999999999999    0.4170000000000001    0.2499999999999999 # Li296
-  0.8330000000000000    0.0000000000000000    0.0000000000000000 # Li297
-  0.4170000000000001    0.7500000000000000    0.2499999999999999 # Li298
-  0.1610000000000001    0.8330000000000000    0.9950000000000001 # Li299
-  0.3420000000000001    0.8330000000000000    0.9970000000000000 # Li300
-  0.7500000000000000    0.9130000000000000    0.0870000000000000 # Li301
-  0.2500000000000002    0.9170000000000000    0.0830000000000000 # Li302
-  0.8330000000000000    0.5000000000000001    0.5000000000000001 # Li303
-  0.4170000000000001    0.2500000000000002    0.7500000000000000 # Li304
-  0.1610000000000001    0.3329999999999999    0.4950000000000003 # Li305
-  0.3420000000000001    0.3329999999999999    0.4970000000000000 # Li306
-  0.7500000000000000    0.4130000000000000    0.5869999999999999 # Li307
-  0.2500000000000002    0.4170000000000001    0.5829999999999999 # Li308
-  0.3329999999999999    0.0000000000000000    0.5000000000000001 # Li309
-  0.9170000000000000    0.7500000000000000    0.7500000000000000 # Li310
-  0.6610000000000001    0.8330000000000000    0.4950000000000003 # Li311
-  0.8420000000000003    0.8330000000000000    0.4970000000000000 # Li312
-  0.2500000000000002    0.9130000000000000    0.5869999999999999 # Li313
-  0.7500000000000000    0.9170000000000000    0.5829999999999999 # Li314
-  0.3329999999999999    0.5000000000000001    0.0000000000000000 # Li315
-  0.9170000000000000    0.2500000000000002    0.2499999999999999 # Li316
-  0.6610000000000001    0.3330000000000002    0.9950000000000001 # Li317
-  0.8420000000000003    0.3330000000000002    0.9970000000000000 # Li318
-  0.2500000000000002    0.4130000000000000    0.0870000000000000 # Li319
-  0.7500000000000000    0.4170000000000001    0.0830000000000000 # Li320
-  0.8390000000000000    0.8330000000000000    0.0049999999999999 # Li321
-  0.6580000000000000    0.8330000000000000    0.0029999999999999 # Li322
-  0.2500000000000002    0.9130000000000000    0.9130000000000000 # Li323
-  0.7500000000000002    0.9170000000000000    0.9170000000000000 # Li324
-  0.8390000000000000    0.3329999999999999    0.5049999999999999 # Li325
-  0.6580000000000000    0.3329999999999999    0.5029999999999999 # Li326
-  0.2500000000000002    0.4130000000000000    0.4130000000000000 # Li327
-  0.7500000000000000    0.4170000000000001    0.4170000000000001 # Li328
-  0.3390000000000000    0.8330000000000000    0.5049999999999999 # Li329
-  0.1580000000000000    0.8330000000000000    0.5029999999999999 # Li330
-  0.7500000000000000    0.9130000000000000    0.4130000000000000 # Li331
-  0.2500000000000002    0.9170000000000000    0.4170000000000001 # Li332
-  0.3390000000000000    0.3329999999999999    0.0049999999999999 # Li333
-  0.1580000000000000    0.3329999999999999    0.0029999999999999 # Li334
-  0.7500000000000000    0.4130000000000000    0.9130000000000000 # Li335
-  0.2500000000000002    0.4170000000000001    0.9170000000000000 # Li336
-  0.1610000000000001    0.1669999999999999    0.0049999999999999 # Li337
-  0.3420000000000001    0.1669999999999999    0.0029999999999999 # Li338
-  0.7500000000000000    0.0870000000000000    0.9130000000000000 # Li339
-  0.2500000000000002    0.0830000000000000    0.9170000000000000 # Li340
-  0.1610000000000001    0.6669999999999998    0.5049999999999999 # Li341
-  0.3420000000000001    0.6669999999999998    0.5029999999999999 # Li342
-  0.7500000000000000    0.5869999999999999    0.4130000000000000 # Li343
-  0.2500000000000002    0.5829999999999999    0.4170000000000001 # Li344
-  0.6609999999999999    0.1670000000000002    0.5049999999999999 # Li345
-  0.8420000000000000    0.1670000000000002    0.5029999999999999 # Li346
-  0.2500000000000002    0.0870000000000000    0.4130000000000000 # Li347
-  0.7500000000000000    0.0830000000000000    0.4170000000000001 # Li348
-  0.6609999999999999    0.6669999999999998    0.0049999999999999 # Li349
-  0.8420000000000000    0.6669999999999998    0.0029999999999999 # Li350
-  0.2500000000000002    0.5870000000000001    0.9130000000000000 # Li351
-  0.7500000000000000    0.5830000000000002    0.9170000000000000 # Li352
diff --git a/test/functional/python/data/cubic/POSCAR-197 b/test/functional/python/data/cubic/POSCAR-197
deleted file mode 100644
index f99c19f59..000000000
--- a/test/functional/python/data/cubic/POSCAR-197
+++ /dev/null
@@ -1,73 +0,0 @@
-$cell vectors
-1.0
- 10.1453952261655171    0.0000000000000000    0.0000000000000000
-  0.0000000000000000   10.1453952261655171    0.0000000000000000
-  0.0000000000000000    0.0000000000000000   10.1453952261655171
- 24 2 40
-Direct
-  0.1758000000000000    0.3183000000000002    0.0160000000000001 # Bi1
-  0.6758000000000003    0.8182999999999999    0.5160000000000000 # Bi2
-  0.0160000000000001    0.1758000000000000    0.3183000000000002 # Bi3
-  0.5160000000000000    0.6758000000000003    0.8182999999999999 # Bi4
-  0.3183000000000002    0.0160000000000001    0.1758000000000000 # Bi5
-  0.8182999999999999    0.5160000000000000    0.6757999999999997 # Bi6
-  0.6817000000000003    0.9839999999999997    0.1758000000000000 # Bi7
-  0.1817000000000001    0.4840000000000002    0.6757999999999997 # Bi8
-  0.0160000000000001    0.8241999999999999    0.6816999999999998 # Bi9
-  0.5160000000000000    0.3241999999999997    0.1817000000000001 # Bi10
-  0.6817000000000003    0.0160000000000001    0.8241999999999999 # Bi11
-  0.1817000000000001    0.5160000000000000    0.3242000000000002 # Bi12
-  0.9839999999999997    0.8241999999999999    0.3183000000000002 # Bi13
-  0.4840000000000002    0.3242000000000002    0.8182999999999999 # Bi14
-  0.9839999999999997    0.1758000000000000    0.6816999999999998 # Bi15
-  0.4840000000000002    0.6757999999999997    0.1817000000000001 # Bi16
-  0.3183000000000002    0.9839999999999997    0.8241999999999999 # Bi17
-  0.8182999999999999    0.4840000000000002    0.3242000000000002 # Bi18
-  0.8241999999999999    0.6816999999999998    0.0160000000000001 # Bi19
-  0.3242000000000002    0.1817000000000001    0.5160000000000000 # Bi20
-  0.1758000000000000    0.6817000000000003    0.9839999999999997 # Bi21
-  0.6757999999999997    0.1817000000000001    0.4840000000000002 # Bi22
-  0.8241999999999999    0.3183000000000002    0.9839999999999997 # Bi23
-  0.3242000000000002    0.8182999999999999    0.4840000000000002 # Bi24
-  0.0000000000000000    0.0000000000000000    0.0000000000000000 # Ge1
-  0.5000000000000003    0.5000000000000003    0.5000000000000003 # Ge2
-  0.1349000000000000    0.2513999999999999    0.4866000000000000 # O1
-  0.1953000000000001    0.1953000000000001    0.1953000000000001 # O2
- -0.1002000000000002   -0.1002000000000002   -0.1002000000000002 # O3
-  0.6349000000000002    0.7514000000000001    0.9865999999999997 # O4
-  0.6952999999999998    0.6952999999999998    0.6952999999999998 # O5
-  0.3998000000000001    0.3998000000000001    0.3998000000000001 # O6
-  0.4866000000000000    0.1349000000000000    0.2513999999999999 # O7
-  0.9865999999999997    0.6349000000000002    0.7514000000000001 # O8
-  0.2513999999999999    0.4866000000000000    0.1349000000000000 # O9
-  0.7514000000000001    0.9865999999999997    0.6348999999999998 # O10
-  0.7486000000000000    0.5134000000000001    0.1349000000000000 # O11
-  0.8046999999999997    0.8046999999999997    0.1953000000000001 # O12
-  0.1002000000000002    0.1002000000000002   -0.1002000000000002 # O13
-  0.2485999999999999    0.0134000000000003    0.6348999999999998 # O14
-  0.3047000000000001    0.3047000000000001    0.6952999999999998 # O15
-  0.6002000000000000    0.6002000000000000    0.3998000000000001 # O16
-  0.4866000000000000    0.8651000000000000    0.7486000000000000 # O17
-  0.1953000000000001    0.8047000000000005    0.8046999999999997 # O18
- -0.1002000000000002    0.1002000000000002    0.1002000000000002 # O19
-  0.9865999999999997    0.3651000000000002    0.2485999999999999 # O20
-  0.6952999999999998    0.3047000000000001    0.3047000000000001 # O21
-  0.3998000000000001    0.6002000000000000    0.6002000000000000 # O22
-  0.7486000000000000    0.4866000000000000    0.8651000000000000 # O23
-  0.8046999999999997    0.1953000000000001    0.8046999999999997 # O24
-  0.1002000000000002   -0.1002000000000002    0.1002000000000002 # O25
-  0.2485999999999999    0.9865999999999997    0.3650999999999997 # O26
-  0.3047000000000001    0.6952999999999998    0.3047000000000001 # O27
-  0.6002000000000000    0.3998000000000001    0.6002000000000000 # O28
-  0.5134000000000001    0.8651000000000000    0.2513999999999999 # O29
-  0.0134000000000003    0.3651000000000002    0.7514000000000001 # O30
-  0.5134000000000001    0.1349000000000000    0.7486000000000000 # O31
-  0.0133999999999998    0.6348999999999998    0.2485999999999999 # O32
-  0.2513999999999999    0.5134000000000001    0.8651000000000000 # O33
-  0.7514000000000001    0.0134000000000003    0.3650999999999997 # O34
-  0.8651000000000000    0.7486000000000000    0.4866000000000000 # O35
-  0.3651000000000002    0.2485999999999999    0.9865999999999997 # O36
-  0.1349000000000000    0.7486000000000000    0.5134000000000001 # O37
-  0.6348999999999998    0.2485999999999999    0.0133999999999998 # O38
-  0.8651000000000000    0.2513999999999999    0.5134000000000001 # O39
-  0.3651000000000002    0.7514000000000001    0.0133999999999998 # O40
diff --git a/test/functional/python/data/cubic/POSCAR-197-2 b/test/functional/python/data/cubic/POSCAR-197-2
deleted file mode 100644
index 23c9b1229..000000000
--- a/test/functional/python/data/cubic/POSCAR-197-2
+++ /dev/null
@@ -1,73 +0,0 @@
-$cell vectors
-1.0
- 10.2499951769468431    0.0000000000000000    0.0000000000000000
-  0.0000000000000000   10.2499951769468431    0.0000000000000000
-  0.0000000000000000    0.0000000000000000   10.2499951769468431
- 26 40
-Direct
-  0.8580000000000002    0.6869999999999999   -0.0280000000000000 # Bi1
-  0.0000000000000000    0.0000000000000000    0.0000000000000000 # Bi2
-  0.3580000000000002    0.1870000000000000    0.4720000000000001 # Bi3
-  0.5000000000000000    0.5000000000000000    0.5000000000000000 # Bi4
-  0.9720000000000002    0.8580000000000002   -0.3130000000000001 # Bi5
-  0.4720000000000001    0.3580000000000002    0.1870000000000000 # Bi6
-  0.6870000000000005    0.9720000000000002   -0.1420000000000004 # Bi7
-  0.1870000000000000    0.4720000000000001    0.3580000000000002 # Bi8
-  1.3130000000000002    1.0280000000000007   -0.1419999999999999 # Bi9
-  0.8130000000000002    0.5279999999999999    0.3580000000000002 # Bi10
-  0.9720000000000002    1.1420000000000006    0.3130000000000001 # Bi11
-  0.4720000000000001    0.6420000000000005    0.8130000000000002 # Bi12
-  1.3130000000000002    0.9720000000000002    0.1419999999999999 # Bi13
-  0.8130000000000002    0.4720000000000001    0.6420000000000000 # Bi14
-  1.0280000000000007    1.1420000000000006   -0.3130000000000001 # Bi15
-  0.5279999999999999    0.6420000000000000    0.1870000000000000 # Bi16
-  1.0280000000000007    0.8580000000000002    0.3130000000000001 # Bi17
-  0.5279999999999999    0.3580000000000002    0.8130000000000002 # Bi18
-  0.6870000000000005    1.0280000000000007    0.1419999999999999 # Bi19
-  0.1870000000000000    0.5279999999999999    0.6420000000000000 # Bi20
-  1.1420000000000006    1.3130000000000002   -0.0280000000000000 # Bi21
-  0.6420000000000005    0.8130000000000002    0.4720000000000001 # Bi22
-  0.8580000000000002    1.3130000000000002    0.0280000000000000 # Bi23
-  0.3580000000000002    0.8130000000000002    0.5279999999999999 # Bi24
-  1.1420000000000006    0.6869999999999999    0.0280000000000000 # Bi25
-  0.6420000000000000    0.1870000000000000    0.5279999999999999 # Bi26
-  0.9210000000000002    0.7380000000000000   -0.4860000000000003 # O1
-  0.7160000000000003    0.7160000000000003    0.7160000000000003 # O2
-  1.1480000000000001    1.1480000000000001    0.1480000000000002 # O3
-  0.4210000000000002    0.2380000000000004    0.0140000000000002 # O4
-  1.2160000000000004    1.2160000000000004    0.2160000000000002 # O5
-  0.6480000000000002    0.6480000000000002    0.6480000000000002 # O6
-  0.5140000000000003    0.9210000000000002   -0.2620000000000002 # O7
-  0.0140000000000002    0.4210000000000002    0.2380000000000004 # O8
-  0.7380000000000003    0.5140000000000003   -0.0789999999999999 # O9
-  0.2380000000000004    0.0140000000000002    0.4210000000000002 # O10
-  1.2620000000000009    1.4860000000000004   -0.0789999999999999 # O11
-  0.2840000000000003    0.2840000000000003    0.7160000000000003 # O12
-  0.8520000000000005    0.8520000000000005    0.1480000000000002 # O13
-  0.7620000000000002    0.9860000000000004    0.4210000000000002 # O14
-  0.7840000000000004    0.7840000000000004    0.2160000000000002 # O15
-  0.3520000000000003    0.3520000000000003    0.6480000000000002 # O16
-  0.5140000000000003    1.0790000000000004    0.2620000000000002 # O17
-  0.7160000000000003    0.2840000000000003    0.2839999999999998 # O18
-  1.1480000000000001    0.8520000000000005   -0.1480000000000002 # O19
-  0.0140000000000002    0.5790000000000004    0.7620000000000002 # O20
-  1.2160000000000004    0.7840000000000004   -0.2160000000000002 # O21
-  0.6480000000000002    0.3520000000000003    0.3519999999999999 # O22
-  1.2620000000000002    0.5140000000000003    0.0789999999999999 # O23
-  0.2840000000000003    0.7160000000000003    0.2839999999999998 # O24
-  0.8520000000000005    1.1480000000000001   -0.1480000000000002 # O25
-  0.7620000000000002    0.0140000000000002    0.5790000000000000 # O26
-  0.7840000000000004    1.2160000000000004   -0.2160000000000002 # O27
-  0.3520000000000003    0.6480000000000002    0.3519999999999999 # O28
-  1.4860000000000004    1.0790000000000004   -0.2620000000000002 # O29
-  0.9860000000000004    0.5790000000000000    0.2380000000000004 # O30
-  1.4860000000000004    0.9210000000000002    0.2620000000000002 # O31
-  0.9860000000000004    0.4210000000000002    0.7620000000000002 # O32
-  0.7380000000000003    1.4860000000000004    0.0789999999999999 # O33
-  0.2380000000000004    0.9860000000000004    0.5790000000000000 # O34
-  1.0790000000000004    1.2620000000000002   -0.4860000000000003 # O35
-  0.5790000000000004    0.7620000000000002    0.0140000000000002 # O36
-  0.9210000000000002    1.2620000000000002    0.4860000000000003 # O37
-  0.4210000000000002    0.7620000000000002    0.9860000000000004 # O38
-  1.0790000000000004    0.7380000000000003    0.4860000000000003 # O39
-  0.5790000000000004    0.2380000000000004    0.9860000000000004 # O40
diff --git a/test/functional/python/data/cubic/POSCAR-198 b/test/functional/python/data/cubic/POSCAR-198
deleted file mode 100644
index e94146ad5..000000000
--- a/test/functional/python/data/cubic/POSCAR-198
+++ /dev/null
@@ -1,31 +0,0 @@
-$cell vectors
-1.0
-  7.8399963109525155    0.0000000000000000    0.0000000000000000
-  0.0000000000000000    7.8399963109525155    0.0000000000000000
-  0.0000000000000000    0.0000000000000000    7.8399963109525155
- 8 4 12
-Direct
-  0.3175999999999998    0.3175999999999998    0.3175999999999998 # Sn1
-  0.6490000000000004    0.6490000000000004    0.6490000000000004 # Sn2
-  0.1824000000000001    0.6824000000000001    0.8175999999999998 # Sn3
-  0.8509999999999994    0.3509999999999996    0.1490000000000003 # Sn4
-  0.8175999999999998    0.1824000000000001    0.6824000000000001 # Sn5
-  0.1490000000000003    0.8509999999999994    0.3509999999999996 # Sn6
-  0.6824000000000001    0.8175999999999998    0.1824000000000001 # Sn7
-  0.3509999999999996    0.1490000000000003    0.8509999999999994 # Sn8
-  0.9889999999999998    0.9889999999999998    0.9889999999999998 # Cl1
-  0.5110000000000001    0.0110000000000002    0.4889999999999997 # Cl2
-  0.4889999999999997    0.5110000000000001    0.0110000000000002 # Cl3
-  0.0110000000000002    0.4889999999999997    0.5110000000000001 # Cl4
-  0.3749999999999996    0.1349999999999998    0.1189999999999998 # F1
-  0.1189999999999998    0.3749999999999996    0.1349999999999998 # F2
-  0.1349999999999998    0.1189999999999998    0.3749999999999996 # F3
-  0.3650000000000002    0.8810000000000001    0.8749999999999996 # F4
-  0.6189999999999999    0.1250000000000003    0.8650000000000000 # F5
-  0.8650000000000000    0.6189999999999999    0.1249999999999997 # F6
-  0.3810000000000001    0.6250000000000003    0.6349999999999998 # F7
-  0.8810000000000001    0.8749999999999996    0.3650000000000002 # F8
-  0.6349999999999998    0.3810000000000001    0.6250000000000003 # F9
-  0.1250000000000003    0.8650000000000000    0.6189999999999999 # F10
-  0.8749999999999996    0.3650000000000002    0.8810000000000001 # F11
-  0.6250000000000003    0.6349999999999998    0.3810000000000001 # F12
diff --git a/test/functional/python/data/cubic/POSCAR-198-2 b/test/functional/python/data/cubic/POSCAR-198-2
deleted file mode 100644
index 6beb30377..000000000
--- a/test/functional/python/data/cubic/POSCAR-198-2
+++ /dev/null
@@ -1,71 +0,0 @@
-$cell vectors
-1.0
- 12.7529939991807950    0.0000000000000000    0.0000000000000000
-  0.0000000000000000   12.7529939991807950    0.0000000000000000
-  0.0000000000000000    0.0000000000000000   12.7529939991807950
- 32 32
-Direct
-  0.1960000000000002    0.4360000000000001    0.9949999999999998 # Sr1
-  0.4769999999999998    0.2939999999999999    0.0629999999999999 # Sr2
-  0.1859999999999998    0.1859999999999998    0.1859999999999998 # Sr3
-  0.8189999999999998    0.8189999999999998    0.8189999999999998 # Sr4
-  0.9949999999999998    0.1959999999999998    0.4360000000000001 # Sr5
-  0.0629999999999999    0.4769999999999998    0.2939999999999999 # Sr6
-  0.4360000000000001    0.9949999999999998    0.1959999999999998 # Sr7
-  0.2939999999999999    0.0629999999999999    0.4769999999999998 # Sr8
-  0.0640000000000000    0.0050000000000002    0.6960000000000001 # Sr9
-  0.2060000000000002    0.9369999999999999    0.9770000000000001 # Sr10
-  0.3139999999999999    0.8140000000000001    0.6860000000000001 # Sr11
-  0.6810000000000002    0.1810000000000000    0.3189999999999997 # Sr12
-  0.4950000000000000    0.3039999999999999    0.5640000000000003 # Sr13
-  0.5630000000000002    0.0229999999999999    0.7060000000000000 # Sr14
-  0.6860000000000001    0.3139999999999999    0.8140000000000001 # Sr15
-  0.3190000000000001    0.6810000000000002    0.1810000000000000 # Sr16
-  0.5640000000000003    0.4950000000000000    0.3039999999999999 # Sr17
-  0.7060000000000000    0.5629999999999997    0.0229999999999999 # Sr18
-  0.8140000000000001    0.6860000000000001    0.3139999999999999 # Sr19
-  0.1810000000000000    0.3190000000000001    0.6810000000000002 # Sr20
-  0.5049999999999999    0.8040000000000000    0.9359999999999999 # Sr21
-  0.4369999999999998    0.5230000000000001    0.7940000000000000 # Sr22
-  0.0050000000000002    0.6960000000000001    0.0640000000000000 # Sr23
-  0.9369999999999999    0.9770000000000001    0.2059999999999998 # Sr24
-  0.9359999999999999    0.5049999999999999    0.8040000000000000 # Sr25
-  0.7940000000000000    0.4369999999999998    0.5230000000000001 # Sr26
-  0.3039999999999999    0.5640000000000003    0.4950000000000000 # Sr27
-  0.0229999999999999    0.7060000000000000    0.5629999999999997 # Sr28
-  0.6960000000000001    0.0640000000000000    0.0050000000000002 # Sr29
-  0.9770000000000001    0.2060000000000002    0.9369999999999999 # Sr30
-  0.8040000000000000    0.9359999999999999    0.5049999999999999 # Sr31
-  0.5230000000000001    0.7940000000000000    0.4369999999999998 # Sr32
-  0.2410000000000000    0.8110000000000003    0.4260000000000002 # Al1
-  0.2520000000000001    0.3210000000000000    0.4160000000000001 # Al2
-  0.5760000000000001    0.5760000000000001    0.5760000000000001 # Al3
-  0.9619999999999997    0.9619999999999997    0.9619999999999997 # Al4
-  0.4260000000000002    0.2410000000000000    0.8110000000000003 # Al5
-  0.4160000000000001    0.2520000000000001    0.3210000000000000 # Al6
-  0.8110000000000003    0.4260000000000002    0.2410000000000000 # Al7
-  0.3210000000000000    0.4160000000000001    0.2520000000000001 # Al8
-  0.6889999999999998    0.5740000000000002    0.7409999999999999 # Al9
-  0.1790000000000002    0.5840000000000002    0.7520000000000000 # Al10
-  0.9239999999999999    0.4239999999999999    0.0759999999999999 # Al11
-  0.5379999999999999    0.0380000000000002    0.4620000000000000 # Al12
-  0.9259999999999994    0.2590000000000002    0.1889999999999998 # Al13
-  0.9159999999999998    0.2480000000000000    0.6789999999999998 # Al14
-  0.0760000000000003    0.9239999999999999    0.4239999999999999 # Al15
-  0.4620000000000000    0.5379999999999999    0.0380000000000002 # Al16
-  0.1889999999999998    0.9259999999999994    0.2590000000000002 # Al17
-  0.6789999999999998    0.9159999999999998    0.2480000000000000 # Al18
-  0.4240000000000003    0.0760000000000003    0.9239999999999999 # Al19
-  0.0380000000000002    0.4620000000000000    0.5379999999999999 # Al20
-  0.0740000000000000    0.7589999999999999    0.3109999999999999 # Al21
-  0.0840000000000000    0.7480000000000002    0.8209999999999997 # Al22
-  0.5740000000000002    0.7410000000000001    0.6889999999999998 # Al23
-  0.5840000000000002    0.7520000000000000    0.1789999999999998 # Al24
-  0.3109999999999999    0.0740000000000000    0.7589999999999999 # Al25
-  0.8209999999999997    0.0840000000000000    0.7479999999999998 # Al26
-  0.2590000000000002    0.1890000000000002    0.9259999999999994 # Al27
-  0.2480000000000000    0.6789999999999998    0.9159999999999998 # Al28
-  0.7409999999999999    0.6889999999999998    0.5740000000000002 # Al29
-  0.7520000000000000    0.1790000000000002    0.5840000000000002 # Al30
-  0.7589999999999999    0.3109999999999999    0.0740000000000000 # Al31
-  0.7479999999999998    0.8209999999999997    0.0840000000000000 # Al32
diff --git a/test/functional/python/data/cubic/POSCAR-199 b/test/functional/python/data/cubic/POSCAR-199
deleted file mode 100644
index 7a39fb1e1..000000000
--- a/test/functional/python/data/cubic/POSCAR-199
+++ /dev/null
@@ -1,87 +0,0 @@
-$cell vectors
-1.0
- 10.9299948569784409    0.0000000000000000    0.0000000000000000
-  0.0000000000000000   10.9299948569784409    0.0000000000000000
-  0.0000000000000000    0.0000000000000000   10.9299948569784409
- 32 48
-Direct
-  0.2519999999999999    0.2519999999999999    0.2519999999999999 # Sm1
-  0.9469999999999997    0.0000000000000000    0.2500000000000001 # Sm2
-  0.4750000000000003    0.0000000000000000    0.2500000000000001 # Sm3
-  0.7520000000000002    0.7520000000000002    0.7520000000000002 # Sm4
-  0.4470000000000000    0.5000000000000002    0.7499999999999999 # Sm5
-  0.9750000000000000    0.5000000000000002    0.7499999999999999 # Sm6
-  0.2500000000000001    0.9470000000000003    0.0000000000000000 # Sm7
-  0.2500000000000001    0.4750000000000003    0.0000000000000000 # Sm8
-  0.7499999999999999    0.4470000000000000    0.5000000000000002 # Sm9
-  0.7499999999999999    0.9750000000000000    0.5000000000000002 # Sm10
-  0.0000000000000000    0.2500000000000001    0.9469999999999997 # Sm11
-  0.0000000000000000    0.2500000000000001    0.4750000000000003 # Sm12
-  0.5000000000000002    0.7499999999999999    0.4470000000000000 # Sm13
-  0.5000000000000002    0.7500000000000004    0.9750000000000000 # Sm14
-  0.7480000000000001    0.2479999999999999    0.2519999999999999 # Sm15
-  0.2479999999999999    0.7480000000000001    0.7520000000000002 # Sm16
-  0.2519999999999999    0.7480000000000001    0.2479999999999999 # Sm17
-  0.2500000000000001    0.0530000000000003    0.5000000000000002 # Sm18
-  0.2500000000000001    0.5250000000000002    0.5000000000000002 # Sm19
-  0.7520000000000002    0.2479999999999999    0.7480000000000001 # Sm20
-  0.7499999999999999    0.5530000000000000    0.0000000000000000 # Sm21
-  0.7499999999999999    0.0250000000000000    0.0000000000000000 # Sm22
-  0.2479999999999999    0.2519999999999999    0.7480000000000001 # Sm23
-  0.5000000000000002    0.2500000000000001    0.0529999999999998 # Sm24
-  0.5000000000000002    0.2500000000000001    0.5250000000000002 # Sm25
-  0.7480000000000001    0.7520000000000002    0.2479999999999999 # Sm26
-  0.0000000000000000    0.7499999999999999    0.5530000000000000 # Sm27
-  0.0000000000000000    0.7499999999999999    0.0250000000000000 # Sm28
-  0.0530000000000003    0.5000000000000002    0.2500000000000001 # Sm29
-  0.5250000000000002    0.5000000000000002    0.2500000000000001 # Sm30
-  0.5530000000000006    0.0000000000000000    0.7499999999999999 # Sm31
-  0.0250000000000000    0.0000000000000000    0.7499999999999999 # Sm32
-  0.4000000000000000    0.1450000000000002    0.4000000000000000 # O1
-  0.6090000000000001    0.8410000000000003    0.6550000000000001 # O2
-  0.9000000000000002    0.6450000000000005    0.9000000000000002 # O3
-  0.1089999999999999    0.3409999999999999    0.1549999999999999 # O4
-  0.4000000000000000    0.4000000000000000    0.1450000000000002 # O5
-  0.6550000000000001    0.6090000000000001    0.8410000000000003 # O6
-  0.9000000000000002    0.9000000000000002    0.6449999999999999 # O7
-  0.1549999999999999    0.1089999999999999    0.3409999999999999 # O8
-  0.1450000000000002    0.4000000000000000    0.4000000000000000 # O9
-  0.8410000000000003    0.6550000000000001    0.6090000000000001 # O10
-  0.6450000000000005    0.9000000000000002    0.9000000000000002 # O11
-  0.3409999999999999    0.1549999999999999    0.1089999999999999 # O12
-  0.8549999999999999    0.0999999999999999    0.4000000000000000 # O13
-  0.1590000000000003    0.8450000000000002    0.6090000000000001 # O14
-  0.3550000000000000    0.6000000000000002    0.9000000000000002 # O15
-  0.6590000000000001    0.3449999999999999    0.1089999999999999 # O16
-  0.4000000000000000    0.6000000000000002    0.3550000000000000 # O17
-  0.6550000000000001    0.3910000000000003    0.6590000000000001 # O18
-  0.9000000000000002    0.0999999999999999    0.8549999999999999 # O19
-  0.1549999999999999    0.8910000000000000    0.1589999999999999 # O20
-  0.3550000000000000    0.4000000000000000    0.6000000000000002 # O21
-  0.6590000000000001    0.6550000000000001    0.3909999999999998 # O22
-  0.8549999999999999    0.9000000000000002    0.0999999999999999 # O23
-  0.1590000000000003    0.1550000000000004    0.8910000000000000 # O24
-  0.6000000000000002    0.0999999999999999    0.1450000000000002 # O25
-  0.3449999999999999    0.8910000000000000    0.8410000000000003 # O26
-  0.0999999999999999    0.6000000000000002    0.6449999999999999 # O27
-  0.8450000000000002    0.3909999999999998    0.3409999999999999 # O28
-  0.0999999999999999    0.4000000000000000    0.8549999999999999 # O29
-  0.8450000000000002    0.6090000000000001    0.1589999999999999 # O30
-  0.6000000000000002    0.9000000000000002    0.3550000000000000 # O31
-  0.3449999999999999    0.1089999999999999    0.6590000000000001 # O32
-  0.1450000000000002    0.6000000000000002    0.0999999999999999 # O33
-  0.8410000000000003    0.3449999999999999    0.8910000000000000 # O34
-  0.6449999999999999    0.0999999999999999    0.6000000000000002 # O35
-  0.3409999999999999    0.8450000000000002    0.3909999999999998 # O36
-  0.6000000000000002    0.3550000000000000    0.4000000000000000 # O37
-  0.3909999999999998    0.6590000000000001    0.6550000000000001 # O38
-  0.1000000000000004    0.8550000000000005    0.9000000000000002 # O39
-  0.8910000000000000    0.1589999999999999    0.1549999999999999 # O40
-  0.4000000000000000    0.8549999999999999    0.0999999999999999 # O41
-  0.6090000000000001    0.1590000000000003    0.8450000000000002 # O42
-  0.9000000000000002    0.3550000000000000    0.6000000000000002 # O43
-  0.1089999999999999    0.6590000000000001    0.3449999999999999 # O44
-  0.0999999999999999    0.1450000000000002    0.6000000000000002 # O45
-  0.8910000000000000    0.8410000000000003    0.3449999999999999 # O46
-  0.6000000000000002    0.6449999999999999    0.0999999999999999 # O47
-  0.3910000000000003    0.3409999999999999    0.8450000000000002 # O48
diff --git a/test/functional/python/data/cubic/POSCAR-199-2 b/test/functional/python/data/cubic/POSCAR-199-2
deleted file mode 100644
index f91e62543..000000000
--- a/test/functional/python/data/cubic/POSCAR-199-2
+++ /dev/null
@@ -1,35 +0,0 @@
-$cell vectors
-1.0
-  8.4189960385088316    0.0000000000000000    0.0000000000000000
-  0.0000000000000000    8.4189960385088316    0.0000000000000000
-  0.0000000000000000    0.0000000000000000    8.4189960385088316
- 8 8 12
-Direct
-  0.5232000000000002    0.5232000000000002    0.5232000000000002 # K1
-  0.0232000000000002    0.0232000000000002    0.0232000000000002 # K2
-  0.4767999999999998    0.9767999999999998    0.5232000000000002 # K3
-  0.9767999999999998    0.4767999999999998    0.0232000000000002 # K4
-  0.5232000000000002    0.4767999999999998    0.9767999999999998 # K5
-  0.0232000000000002    0.9767999999999998    0.4767999999999998 # K6
-  0.9767999999999998    0.5232000000000002    0.4767999999999998 # K7
-  0.4767999999999998    0.0232000000000002    0.9767999999999998 # K8
-  0.2561999999999997    0.2561999999999997    0.2561999999999997 # Pb1
-  0.7561999999999998    0.7561999999999998    0.7561999999999998 # Pb2
-  0.7437999999999997    0.2437999999999997    0.2561999999999997 # Pb3
-  0.2438000000000003    0.7437999999999997    0.7561999999999998 # Pb4
-  0.2561999999999997    0.7437999999999997    0.2437999999999997 # Pb5
-  0.7561999999999998    0.2438000000000003    0.7437999999999997 # Pb6
-  0.2437999999999997    0.2562000000000004    0.7437999999999997 # Pb7
-  0.7437999999999997    0.7561999999999998    0.2437999999999997 # Pb8
-  0.2887000000000001    0.0000000000000000    0.2500000000000000 # O1
-  0.7887000000000002    0.5000000000000000    0.7500000000000000 # O2
-  0.2500000000000000    0.2887000000000001    0.0000000000000000 # O3
-  0.7500000000000000    0.7887000000000002    0.5000000000000000 # O4
-  0.0000000000000000    0.2500000000000000    0.2887000000000001 # O5
-  0.5000000000000000    0.7500000000000000    0.7887000000000002 # O6
-  0.2500000000000000    0.7113000000000000    0.5000000000000000 # O7
-  0.7500000000000000    0.2112999999999999    0.0000000000000000 # O8
-  0.5000000000000000    0.2500000000000000    0.7113000000000000 # O9
-  0.0000000000000000    0.7500000000000000    0.2112999999999999 # O10
-  0.7113000000000000    0.5000000000000000    0.2500000000000000 # O11
-  0.2112999999999999    0.0000000000000000    0.7500000000000000 # O12
diff --git a/test/functional/python/data/cubic/POSCAR-200 b/test/functional/python/data/cubic/POSCAR-200
deleted file mode 100644
index 424f3c72c..000000000
--- a/test/functional/python/data/cubic/POSCAR-200
+++ /dev/null
@@ -1,45 +0,0 @@
-$cell vectors
-1.0
-  7.4869964770537605    0.0000000000000000    0.0000000000000000
-  0.0000000000000000    7.4869964770537605    0.0000000000000000
-  0.0000000000000000    0.0000000000000000    7.4869964770537605
- 6 8 24
-Direct
-  0.0000000000000000    0.5000000000000000    0.5000000000000000 # Cu1
-  0.5000000000000000    0.0000000000000000    0.0000000000000000 # Cu2
-  0.5000000000000000    0.0000000000000000    0.5000000000000000 # Cu3
-  0.0000000000000000    0.5000000000000000    0.0000000000000000 # Cu4
-  0.5000000000000000    0.5000000000000000    0.0000000000000000 # Cu5
-  0.0000000000000000    0.0000000000000000    0.5000000000000000 # Cu6
-  0.2500000000000000    0.2500000000000000    0.2500000000000000 # Ta1
-  0.7500000000000000    0.7500000000000000    0.7500000000000000 # Ta2
-  0.2500000000000000    0.2500000000000000    0.7500000000000000 # Ta3
-  0.7500000000000000    0.2500000000000000    0.7500000000000000 # Ta4
-  0.2500000000000000    0.7500000000000000    0.2500000000000000 # Ta5
-  0.2500000000000000    0.7500000000000000    0.7500000000000000 # Ta6
-  0.7500000000000000    0.2500000000000000    0.2500000000000000 # Ta7
-  0.7500000000000000    0.7500000000000000    0.2500000000000000 # Ta8
-  0.0000000000000000    0.2978000000000000    0.1812000000000000 # O1
-  0.5000000000000000    0.1849999999999997    0.3048999999999998 # O2
-  0.0000000000000000    0.7022000000000002    0.8188000000000001 # O3
-  0.5000000000000000    0.8150000000000004    0.6951000000000004 # O4
-  0.1812000000000000    0.0000000000000000    0.2978000000000000 # O5
-  0.8188000000000001    0.0000000000000000    0.7022000000000002 # O6
-  0.6951000000000004    0.5000000000000000    0.8149999999999996 # O7
-  0.2978000000000000    0.1812000000000000    0.0000000000000000 # O8
-  0.1849999999999997    0.3048999999999998    0.5000000000000000 # O9
-  0.7022000000000002    0.8188000000000001    0.0000000000000000 # O10
-  0.8149999999999996    0.6951000000000004    0.5000000000000000 # O11
-  0.1812000000000000    0.0000000000000000    0.7022000000000002 # O12
-  0.3048999999999998    0.5000000000000000    0.8149999999999996 # O13
-  0.8188000000000001    0.0000000000000000    0.2978000000000000 # O14
-  0.6951000000000004    0.5000000000000000    0.1849999999999997 # O15
-  0.2978000000000000    0.8188000000000001    0.0000000000000000 # O16
-  0.3048999999999998    0.5000000000000000    0.1849999999999997 # O17
-  0.1849999999999997    0.6951000000000004    0.5000000000000000 # O18
-  0.7022000000000002    0.1812000000000000    0.0000000000000000 # O19
-  0.8149999999999996    0.3048999999999998    0.5000000000000000 # O20
-  0.0000000000000000    0.7022000000000002    0.1812000000000000 # O21
-  0.5000000000000000    0.8149999999999996    0.3048999999999998 # O22
-  0.0000000000000000    0.2978000000000000    0.8188000000000001 # O23
-  0.5000000000000000    0.1850000000000004    0.6951000000000004 # O24
diff --git a/test/functional/python/data/cubic/POSCAR-200-2 b/test/functional/python/data/cubic/POSCAR-200-2
deleted file mode 100644
index 3812fb3c5..000000000
--- a/test/functional/python/data/cubic/POSCAR-200-2
+++ /dev/null
@@ -1,18 +0,0 @@
-$cell vectors
-1.0
-  5.4499974355473464    0.0000000000000000    0.0000000000000000
-  0.0000000000000000    5.4499974355473464    0.0000000000000000
-  0.0000000000000000    0.0000000000000000    5.4499974355473464
- 1 1 3 6
-Direct
-  0.0000000000000000    0.0000000000000000    0.0000000000000000 # Rb1
-  0.5000000000000004    0.5000000000000004    0.5000000000000004 # Hg1
-  0.0000000000000000    0.5000000000000004    0.5000000000000004 # N1
-  0.5000000000000004    0.0000000000000000    0.5000000000000004 # N2
-  0.5000000000000004    0.5000000000000004    0.0000000000000000 # N3
-  0.0000000000000000    0.2399999999999999    0.5000000000000004 # O1
-  0.0000000000000000    0.7600000000000000    0.5000000000000004 # O2
-  0.5000000000000004    0.0000000000000000    0.2399999999999999 # O3
-  0.5000000000000004    0.0000000000000000    0.7600000000000000 # O4
-  0.2399999999999999    0.5000000000000004    0.0000000000000000 # O5
-  0.7600000000000000    0.5000000000000004    0.0000000000000000 # O6
diff --git a/test/functional/python/data/cubic/POSCAR-205 b/test/functional/python/data/cubic/POSCAR-205
deleted file mode 100644
index c95d5cd50..000000000
--- a/test/functional/python/data/cubic/POSCAR-205
+++ /dev/null
@@ -1,19 +0,0 @@
-$cell vectors
-1.0
-    5.62399735367308      0.00000000000000      0.00000000000000
-    0.00000000000000      5.62399735367308      0.00000000000000
-    0.00000000000000      0.00000000000000      5.62399735367308
- 4 8
-Direct
-    0.00000000000000      0.00000000000000      0.00000000000000 # C1
-    0.50000000000000      0.00000000000000      0.50000000000000 # C2
-    0.50000000000000      0.50000000000000      0.00000000000000 # C3
-    0.00000000000000      0.50000000000000      0.50000000000000 # C4
-    0.11850000000000      0.11850000000000      0.11850000000000 # O1
-   -0.11850000000000     -0.11850000000000     -0.11850000000000 # O2
-    0.38150000000000     -0.11850000000000      0.61850000000000 # O3
-    0.61850000000000      0.11850000000000      0.38150000000000 # O4
-    0.61850000000000      0.38150000000000     -0.11850000000000 # O5
-    0.38150000000000      0.61850000000000      0.11850000000000 # O6
-   -0.11850000000000      0.61850000000000      0.38150000000000 # O7
-    0.11850000000000      0.38150000000000      0.61850000000000 # O8
diff --git a/test/functional/python/data/cubic/POSCAR-205-3 b/test/functional/python/data/cubic/POSCAR-205-3
deleted file mode 100644
index c95d5cd50..000000000
--- a/test/functional/python/data/cubic/POSCAR-205-3
+++ /dev/null
@@ -1,19 +0,0 @@
-$cell vectors
-1.0
-    5.62399735367308      0.00000000000000      0.00000000000000
-    0.00000000000000      5.62399735367308      0.00000000000000
-    0.00000000000000      0.00000000000000      5.62399735367308
- 4 8
-Direct
-    0.00000000000000      0.00000000000000      0.00000000000000 # C1
-    0.50000000000000      0.00000000000000      0.50000000000000 # C2
-    0.50000000000000      0.50000000000000      0.00000000000000 # C3
-    0.00000000000000      0.50000000000000      0.50000000000000 # C4
-    0.11850000000000      0.11850000000000      0.11850000000000 # O1
-   -0.11850000000000     -0.11850000000000     -0.11850000000000 # O2
-    0.38150000000000     -0.11850000000000      0.61850000000000 # O3
-    0.61850000000000      0.11850000000000      0.38150000000000 # O4
-    0.61850000000000      0.38150000000000     -0.11850000000000 # O5
-    0.38150000000000      0.61850000000000      0.11850000000000 # O6
-   -0.11850000000000      0.61850000000000      0.38150000000000 # O7
-    0.11850000000000      0.38150000000000      0.61850000000000 # O8
diff --git a/test/functional/python/data/cubic/POSCAR-206 b/test/functional/python/data/cubic/POSCAR-206
deleted file mode 100644
index 24895edef..000000000
--- a/test/functional/python/data/cubic/POSCAR-206
+++ /dev/null
@@ -1,87 +0,0 @@
-$cell vectors
-1.0
- 10.9799948334513537    0.0000000000000000    0.0000000000000000
-  0.0000000000000000   10.9799948334513537    0.0000000000000000
-  0.0000000000000000    0.0000000000000000   10.9799948334513537
- 32 48
-Direct
-  0.0000000000000000    0.0000000000000000    0.0000000000000000 # Pu1
-  0.2849999999999998    0.0000000000000000    0.2499999999999998 # Pu2
-  0.5000000000000000    0.5000000000000000    0.5000000000000000 # Pu3
-  0.7849999999999998    0.5000000000000000    0.7499999999999998 # Pu4
-  0.7150000000000003    0.0000000000000000    0.7499999999999998 # Pu5
-  0.2150000000000003    0.5000000000000000    0.2499999999999998 # Pu6
-  0.2499999999999998    0.2849999999999998    0.0000000000000000 # Pu7
-  0.7499999999999998    0.7849999999999998    0.5000000000000000 # Pu8
-  0.7499999999999998    0.7150000000000003    0.0000000000000000 # Pu9
-  0.2500000000000003    0.2150000000000003    0.5000000000000000 # Pu10
-  0.0000000000000000    0.2500000000000003    0.2849999999999998 # Pu11
-  0.5000000000000000    0.7500000000000004    0.7849999999999998 # Pu12
-  0.0000000000000000    0.7499999999999998    0.7150000000000003 # Pu13
-  0.5000000000000000    0.2500000000000003    0.2149999999999998 # Pu14
-  0.5000000000000000    0.0000000000000000    0.5000000000000000 # Pu15
-  0.0000000000000000    0.0000000000000000    0.5000000000000000 # Pu16
-  0.2500000000000003    0.7150000000000003    0.5000000000000000 # Pu17
-  0.5000000000000000    0.5000000000000000    0.0000000000000000 # Pu18
-  0.7499999999999998    0.2149999999999998    0.0000000000000000 # Pu19
-  0.7499999999999998    0.2849999999999998    0.5000000000000000 # Pu20
-  0.2500000000000003    0.7849999999999998    0.0000000000000000 # Pu21
-  0.5000000000000000    0.0000000000000000    0.0000000000000000 # Pu22
-  0.5000000000000000    0.2500000000000003    0.7150000000000003 # Pu23
-  0.0000000000000000    0.5000000000000000    0.5000000000000000 # Pu24
-  0.0000000000000000    0.7499999999999998    0.2149999999999998 # Pu25
-  0.5000000000000000    0.7499999999999998    0.2849999999999998 # Pu26
-  0.0000000000000000    0.2500000000000003    0.7849999999999998 # Pu27
-  0.7150000000000003    0.5000000000000000    0.2499999999999998 # Pu28
-  0.2150000000000003    0.0000000000000000    0.7499999999999998 # Pu29
-  0.0000000000000000    0.5000000000000000    0.0000000000000000 # Pu30
-  0.2850000000000002    0.5000000000000000    0.7499999999999998 # Pu31
-  0.7849999999999998    0.0000000000000000    0.2499999999999998 # Pu32
-  0.1290000000000001    0.1470000000000001    0.9170000000000000 # O1
-  0.6290000000000001    0.6470000000000002    0.4169999999999998 # O2
-  0.8710000000000001    0.8530000000000000    0.0830000000000002 # O3
-  0.3710000000000000    0.3529999999999999    0.5830000000000003 # O4
-  0.9170000000000000    0.1290000000000001    0.1470000000000001 # O5
-  0.4169999999999998    0.6290000000000001    0.6470000000000002 # O6
-  0.0830000000000002    0.8710000000000001    0.8530000000000000 # O7
-  0.5830000000000003    0.3710000000000000    0.3529999999999999 # O8
-  0.1470000000000001    0.9170000000000000    0.1290000000000001 # O9
-  0.6470000000000002    0.4170000000000003    0.6290000000000001 # O10
-  0.8530000000000000    0.0830000000000002    0.8710000000000001 # O11
-  0.3529999999999999    0.5830000000000003    0.3710000000000000 # O12
-  0.8530000000000000    0.5830000000000003    0.1290000000000001 # O13
-  0.3529999999999999    0.0830000000000002    0.6290000000000001 # O14
-  0.1470000000000001    0.4170000000000003    0.8710000000000001 # O15
-  0.6470000000000002    0.9170000000000000    0.3710000000000000 # O16
-  0.9170000000000000    0.8710000000000001    0.3529999999999999 # O17
-  0.4170000000000003    0.3710000000000000    0.8530000000000000 # O18
-  0.0830000000000002    0.1290000000000001    0.6470000000000002 # O19
-  0.5830000000000003    0.6290000000000001    0.1470000000000001 # O20
-  0.3529999999999999    0.9170000000000005    0.8710000000000001 # O21
-  0.8530000000000000    0.4170000000000003    0.3710000000000000 # O22
-  0.6470000000000002    0.0830000000000002    0.1290000000000001 # O23
-  0.1470000000000001    0.5830000000000003    0.6290000000000001 # O24
-  0.0830000000000002    0.3710000000000000    0.1470000000000001 # O25
-  0.5830000000000003    0.8710000000000001    0.6470000000000002 # O26
-  0.9170000000000000    0.6290000000000001    0.8530000000000000 # O27
-  0.4169999999999998    0.1290000000000001    0.3529999999999999 # O28
-  0.5830000000000003    0.1290000000000001    0.8530000000000000 # O29
-  0.0830000000000002    0.6290000000000001    0.3529999999999999 # O30
-  0.4170000000000003    0.8710000000000001    0.1470000000000001 # O31
-  0.9170000000000000    0.3710000000000000    0.6470000000000002 # O32
-  0.1470000000000001    0.0830000000000002    0.3710000000000000 # O33
-  0.6470000000000002    0.5830000000000003    0.8710000000000001 # O34
-  0.8530000000000000    0.9170000000000000    0.6290000000000001 # O35
-  0.3529999999999999    0.4169999999999998    0.1290000000000001 # O36
-  0.8710000000000001    0.3529999999999999    0.9170000000000000 # O37
-  0.3710000000000000    0.8530000000000000    0.4169999999999998 # O38
-  0.1290000000000001    0.6470000000000002    0.0830000000000002 # O39
-  0.6290000000000001    0.1470000000000001    0.5830000000000003 # O40
-  0.1290000000000001    0.8530000000000000    0.5830000000000003 # O41
-  0.6290000000000001    0.3529999999999999    0.0830000000000002 # O42
-  0.8710000000000001    0.1470000000000001    0.4169999999999998 # O43
-  0.3710000000000000    0.6470000000000002    0.9170000000000000 # O44
-  0.3710000000000000    0.1470000000000001    0.0830000000000002 # O45
-  0.8710000000000001    0.6470000000000002    0.5830000000000003 # O46
-  0.6290000000000001    0.8530000000000000    0.9170000000000000 # O47
-  0.1290000000000001    0.3529999999999999    0.4169999999999998 # O48
diff --git a/test/functional/python/data/cubic/POSCAR-206-2 b/test/functional/python/data/cubic/POSCAR-206-2
deleted file mode 100644
index 42ee7f67a..000000000
--- a/test/functional/python/data/cubic/POSCAR-206-2
+++ /dev/null
@@ -1,87 +0,0 @@
-$cell vectors
-1.0
- 11.0299948099242631    0.0000000000000000    0.0000000000000000
-  0.0000000000000000   11.0299948099242631    0.0000000000000000
-  0.0000000000000000    0.0000000000000000   11.0299948099242631
- 32 48
-Direct
-  0.2500000000000000    0.2500000000000000    0.2500000000000000 # Am1
-  0.9700000000000002    0.0000000000000000    0.2500000000000000 # Am2
-  0.7500000000000000    0.7500000000000000    0.7500000000000000 # Am3
-  0.4700000000000003    0.5000000000000000    0.7500000000000000 # Am4
-  0.0300000000000002    0.0000000000000000    0.7500000000000000 # Am5
-  0.5300000000000001    0.5000000000000000    0.2500000000000000 # Am6
-  0.2500000000000000    0.9700000000000002    0.0000000000000000 # Am7
-  0.7500000000000000    0.4700000000000003    0.5000000000000000 # Am8
-  0.7500000000000000    0.0300000000000002    0.0000000000000000 # Am9
-  0.2500000000000000    0.5300000000000001    0.5000000000000000 # Am10
-  0.0000000000000000    0.2500000000000000    0.9700000000000002 # Am11
-  0.5000000000000000    0.7500000000000000    0.4699999999999997 # Am12
-  0.0000000000000000    0.7500000000000000    0.0300000000000002 # Am13
-  0.5000000000000000    0.2500000000000000    0.5300000000000001 # Am14
-  0.7500000000000000    0.2500000000000000    0.2500000000000000 # Am15
-  0.2500000000000000    0.7500000000000000    0.7500000000000000 # Am16
-  0.2500000000000000    0.7500000000000000    0.2500000000000000 # Am17
-  0.2500000000000000    0.0300000000000002    0.5000000000000000 # Am18
-  0.7500000000000000    0.2500000000000000    0.7500000000000000 # Am19
-  0.7500000000000000    0.5300000000000001    0.0000000000000000 # Am20
-  0.7500000000000000    0.9700000000000002    0.5000000000000000 # Am21
-  0.2500000000000000    0.4699999999999997    0.0000000000000000 # Am22
-  0.2500000000000000    0.2500000000000000    0.7500000000000000 # Am23
-  0.5000000000000000    0.2500000000000000    0.0300000000000002 # Am24
-  0.7500000000000000    0.7500000000000000    0.2500000000000000 # Am25
-  0.0000000000000000    0.7500000000000000    0.5300000000000001 # Am26
-  0.5000000000000004    0.7500000000000000    0.9700000000000002 # Am27
-  0.0000000000000000    0.2500000000000000    0.4699999999999997 # Am28
-  0.0300000000000002    0.5000000000000000    0.2500000000000000 # Am29
-  0.5300000000000001    0.0000000000000000    0.7500000000000000 # Am30
-  0.9700000000000002    0.5000000000000000    0.7500000000000000 # Am31
-  0.4699999999999997    0.0000000000000000    0.2500000000000000 # Am32
-  0.3850000000000003    0.1450000000000000    0.3800000000000001 # O1
-  0.8850000000000003    0.6449999999999999    0.8800000000000000 # O2
-  0.6150000000000002    0.8550000000000000    0.6199999999999999 # O3
-  0.1150000000000002    0.3550000000000000    0.1199999999999999 # O4
-  0.3800000000000001    0.3850000000000003    0.1450000000000000 # O5
-  0.8800000000000000    0.8850000000000003    0.6449999999999999 # O6
-  0.6200000000000003    0.6150000000000002    0.8550000000000000 # O7
-  0.1199999999999999    0.1150000000000002    0.3550000000000000 # O8
-  0.1450000000000000    0.3800000000000001    0.3850000000000003 # O9
-  0.6450000000000005    0.8800000000000006    0.8850000000000003 # O10
-  0.8550000000000000    0.6200000000000003    0.6150000000000002 # O11
-  0.3550000000000000    0.1199999999999999    0.1149999999999998 # O12
-  0.8550000000000000    0.1199999999999999    0.3850000000000003 # O13
-  0.3550000000000000    0.6200000000000003    0.8850000000000003 # O14
-  0.1450000000000000    0.8800000000000000    0.6150000000000002 # O15
-  0.6449999999999999    0.3800000000000001    0.1149999999999998 # O16
-  0.3800000000000001    0.6150000000000002    0.3550000000000000 # O17
-  0.8800000000000000    0.1150000000000002    0.8550000000000000 # O18
-  0.6199999999999999    0.3850000000000003    0.6449999999999999 # O19
-  0.1199999999999999    0.8850000000000003    0.1450000000000000 # O20
-  0.3550000000000000    0.3800000000000001    0.6150000000000002 # O21
-  0.8550000000000000    0.8800000000000000    0.1149999999999998 # O22
-  0.6449999999999999    0.6200000000000003    0.3850000000000003 # O23
-  0.1450000000000000    0.1199999999999999    0.8850000000000003 # O24
-  0.6199999999999999    0.1150000000000002    0.1450000000000000 # O25
-  0.1199999999999999    0.6150000000000002    0.6449999999999999 # O26
-  0.3800000000000001    0.8850000000000003    0.8550000000000000 # O27
-  0.8800000000000000    0.3850000000000003    0.3550000000000000 # O28
-  0.1199999999999999    0.3850000000000003    0.8550000000000000 # O29
-  0.6200000000000003    0.8850000000000003    0.3550000000000000 # O30
-  0.8800000000000000    0.6150000000000002    0.1450000000000000 # O31
-  0.3800000000000001    0.1150000000000002    0.6449999999999999 # O32
-  0.1450000000000000    0.6199999999999999    0.1149999999999998 # O33
-  0.6449999999999999    0.1199999999999999    0.6150000000000002 # O34
-  0.8550000000000000    0.3800000000000001    0.8850000000000003 # O35
-  0.3550000000000000    0.8800000000000000    0.3850000000000003 # O36
-  0.6150000000000002    0.3550000000000000    0.3800000000000001 # O37
-  0.1150000000000002    0.8550000000000004    0.8800000000000000 # O38
-  0.3850000000000003    0.6449999999999999    0.6199999999999999 # O39
-  0.8850000000000003    0.1450000000000000    0.1199999999999999 # O40
-  0.3850000000000003    0.8550000000000000    0.1199999999999999 # O41
-  0.8850000000000003    0.3550000000000000    0.6199999999999999 # O42
-  0.6150000000000002    0.1450000000000000    0.8800000000000000 # O43
-  0.1150000000000002    0.6449999999999999    0.3800000000000001 # O44
-  0.1150000000000002    0.1450000000000000    0.6199999999999999 # O45
-  0.6150000000000002    0.6449999999999999    0.1199999999999999 # O46
-  0.8850000000000003    0.8550000000000000    0.3800000000000001 # O47
-  0.3850000000000003    0.3550000000000000    0.8800000000000000 # O48
diff --git a/test/functional/python/data/cubic/POSCAR-207 b/test/functional/python/data/cubic/POSCAR-207
deleted file mode 100644
index 0ef71400b..000000000
--- a/test/functional/python/data/cubic/POSCAR-207
+++ /dev/null
@@ -1,40 +0,0 @@
-$cell vectors
-1.0
-  4.3999979296162053    0.0000000000000000    0.0000000000000000
-  0.0000000000000000    4.3999979296162053    0.0000000000000000
-  0.0000000000000000    0.0000000000000000    4.3999979296162053
- 1 8 24
-Direct
-  0.0000000000000000    0.0000000000000000    0.0000000000000000 # Rb1
-  0.4440000000000008    0.4440000000000008    0.4439999999999997 # N1
-  0.5560000000000005    0.4440000000000008    0.4439999999999997 # N2
-  0.5560000000000005    0.5560000000000005    0.4439999999999997 # N3
-  0.4440000000000008    0.5560000000000005    0.4439999999999997 # N4
-  0.4440000000000008    0.5560000000000005    0.5560000000000005 # N5
-  0.4440000000000008    0.4440000000000008    0.5560000000000005 # N6
-  0.5560000000000005    0.4440000000000008    0.5560000000000005 # N7
-  0.5560000000000005    0.5560000000000005    0.5560000000000005 # N8
-  0.5330000000000001    0.5750000000000006    0.2310000000000004 # O1
-  0.4250000000000006    0.5330000000000001    0.2310000000000004 # O2
-  0.4670000000000000    0.4250000000000006    0.2310000000000004 # O3
-  0.5750000000000006    0.4670000000000000    0.2310000000000004 # O4
-  0.5330000000000001    0.7690000000000010    0.5750000000000006 # O5
-  0.5330000000000001    0.4250000000000006    0.7690000000000010 # O6
-  0.5330000000000001    0.2310000000000004    0.4250000000000006 # O7
-  0.2310000000000004    0.5750000000000006    0.4670000000000000 # O8
-  0.4670000000000000    0.5750000000000006    0.7690000000000010 # O9
-  0.7690000000000010    0.5750000000000006    0.5330000000000001 # O10
-  0.2310000000000004    0.5330000000000001    0.5750000000000006 # O11
-  0.5750000000000006    0.2310000000000004    0.5330000000000001 # O12
-  0.4250000000000006    0.7690000000000010    0.5330000000000001 # O13
-  0.2310000000000004    0.4670000000000000    0.4250000000000006 # O14
-  0.4250000000000006    0.2310000000000004    0.4670000000000000 # O15
-  0.7690000000000010    0.4670000000000000    0.5750000000000006 # O16
-  0.7690000000000010    0.5330000000000001    0.4250000000000006 # O17
-  0.5750000000000006    0.7690000000000010    0.4670000000000000 # O18
-  0.5750000000000006    0.5330000000000001    0.7690000000000010 # O19
-  0.4250000000000006    0.4670000000000000    0.7690000000000010 # O20
-  0.4670000000000000    0.2310000000000004    0.5750000000000006 # O21
-  0.4670000000000000    0.7690000000000010    0.4250000000000006 # O22
-  0.2310000000000004    0.4250000000000006    0.5330000000000001 # O23
-  0.7690000000000010    0.4250000000000006    0.4670000000000000 # O24
diff --git a/test/functional/python/data/cubic/POSCAR-208 b/test/functional/python/data/cubic/POSCAR-208
deleted file mode 100644
index 7281bc243..000000000
--- a/test/functional/python/data/cubic/POSCAR-208
+++ /dev/null
@@ -1,23 +0,0 @@
-$cell vectors
-1.0
-  6.3099970308814211    0.0000000000000000    0.0000000000000000
-  0.0000000000000000    6.3099970308814211    0.0000000000000000
-  0.0000000000000000    0.0000000000000000    6.3099970308814211
- 4 12
-Direct
-  0.2500000000000001    0.2500000000000001    0.2500000000000001 # P1
-  0.2500000000000001    0.7500000000000009    0.7500000000000000 # P2
-  0.7500000000000000    0.7500000000000000    0.2500000000000001 # P3
-  0.7500000000000000    0.2500000000000001    0.7500000000000000 # P4
-  0.1839999999999999    0.5000000000000001    0.0000000000000000 # H1
-  0.0000000000000000    0.6840000000000005    0.5000000000000001 # H2
-  0.8160000000000002    0.5000000000000001    0.0000000000000000 # H3
-  0.0000000000000000    0.3160000000000002    0.5000000000000001 # H4
-  0.6840000000000005    0.5000000000000001    0.0000000000000000 # H5
-  0.5000000000000001    0.0000000000000000    0.3160000000000002 # H6
-  0.5000000000000001    0.0000000000000000    0.6840000000000005 # H7
-  0.0000000000000000    0.1839999999999999    0.5000000000000001 # H8
-  0.5000000000000001    0.0000000000000000    0.1839999999999999 # H9
-  0.0000000000000000    0.8160000000000002    0.5000000000000001 # H10
-  0.5000000000000001    0.0000000000000000    0.8160000000000002 # H11
-  0.3160000000000002    0.5000000000000001    0.0000000000000000 # H12
diff --git a/test/functional/python/data/cubic/POSCAR-208-2 b/test/functional/python/data/cubic/POSCAR-208-2
deleted file mode 100644
index ea37ff8b9..000000000
--- a/test/functional/python/data/cubic/POSCAR-208-2
+++ /dev/null
@@ -1,71 +0,0 @@
-$cell vectors
-1.0
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-  0.0000000000000000    9.5429955096198782    0.0000000000000000
-  0.0000000000000000    0.0000000000000000    9.5429955096198782
- 10 22 32
-Direct
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-  0.2500000000000002    0.7500000000000001    0.7500000000000001 # U3
-  0.0000000000000000    0.7500000000000001    0.4999999999999998 # U4
-  0.7500000000000001    0.7500000000000001    0.2500000000000002 # U5
-  0.7500000000000001    0.4999999999999998    0.0000000000000000 # U6
-  0.7500000000000001    0.2500000000000002    0.7500000000000001 # U7
-  0.0000000000000000    0.2500000000000002    0.4999999999999998 # U8
-  0.4999999999999998    0.0000000000000000    0.2500000000000002 # U9
-  0.4999999999999998    0.0000000000000000    0.7500000000000001 # U10
-  0.7500000000000001    0.7500000000000001    0.7500000000000001 # Na1
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-  0.7500000000000001    0.2500000000000002    0.2500000000000002 # Na4
-  0.4999999999999998    0.7500000000000001    0.0000000000000000 # Na5
-  0.4999999999999998    0.7500000000000001    0.4999999999999998 # Na6
-  0.2500000000000002    0.2500000000000002    0.7500000000000001 # Na7
-  0.7500000000000001    0.0000000000000000    0.4999999999999998 # Na8
-  0.7500000000000001    0.0000000000000000    0.0000000000000000 # Na9
-  0.2500000000000002    0.7500000000000001    0.2500000000000002 # Na10
-  0.4999999999999998    0.2500000000000002    0.0000000000000000 # Na11
-  0.4999999999999998    0.2500000000000002    0.4999999999999998 # Na12
-  0.7500000000000001    0.4999999999999998    0.4999999999999998 # Na13
-  0.0000000000000000    0.4999999999999998    0.2500000000000002 # Na14
-  0.4999999999999998    0.4999999999999998    0.2500000000000002 # Na15
-  0.0000000000000000    0.4999999999999998    0.7500000000000001 # Na16
-  0.4999999999999998    0.4999999999999998    0.7500000000000001 # Na17
-  0.0000000000000000    0.2500000000000002    0.0000000000000000 # Na18
-  0.0000000000000000    0.0000000000000000    0.2500000000000002 # Na19
-  0.0000000000000000    0.7500000000000001    0.0000000000000000 # Na20
-  0.0000000000000000    0.0000000000000000    0.7500000000000001 # Na21
-  0.2500000000000002    0.4999999999999998    0.4999999999999998 # Na22
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-  0.7500000000000001    0.2500000000000002    0.0000000000000000 # O3
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-  0.2500000000000002    0.2500000000000002    0.4999999999999998 # O6
-  0.2500000000000002    0.7500000000000001    0.0000000000000000 # O7
-  0.7500000000000001    0.7500000000000001    0.4999999999999998 # O8
-  0.4999999999999998    0.0000000000000000    0.0000000000000000 # O9
-  0.2500000000000002    0.4999999999999998    0.7500000000000001 # O10
-  0.7500000000000001    0.7500000000000001    0.0000000000000000 # O11
-  0.2500000000000002    0.4999999999999998    0.2500000000000002 # O12
-  0.0000000000000000    0.0000000000000000    0.4999999999999998 # O13
-  0.4999999999999998    0.7500000000000001    0.7500000000000001 # O14
-  0.2500000000000002    0.2500000000000002    0.0000000000000000 # O15
-  0.4999999999999998    0.7500000000000001    0.2500000000000002 # O16
-  0.4999999999999998    0.0000000000000000    0.4999999999999998 # O17
-  0.0000000000000000    0.7500000000000001    0.2500000000000002 # O18
-  0.4999999999999998    0.4999999999999998    0.0000000000000000 # O19
-  0.2500000000000002    0.0000000000000000    0.7500000000000001 # O20
-  0.7500000000000001    0.0000000000000000    0.7500000000000001 # O21
-  0.0000000000000000    0.2500000000000002    0.7500000000000001 # O22
-  0.7500000000000001    0.0000000000000000    0.2500000000000002 # O23
-  0.0000000000000000    0.2500000000000002    0.2500000000000002 # O24
-  0.0000000000000000    0.7500000000000001    0.7500000000000001 # O25
-  0.2500000000000002    0.0000000000000000    0.2500000000000002 # O26
-  0.7500000000000001    0.2500000000000002    0.4999999999999998 # O27
-  0.2500000000000002    0.7500000000000001    0.4999999999999998 # O28
-  0.7500000000000001    0.4999999999999998    0.7500000000000001 # O29
-  0.7500000000000001    0.4999999999999998    0.2500000000000002 # O30
-  0.4999999999999998    0.2500000000000002    0.2500000000000002 # O31
-  0.4999999999999998    0.2500000000000002    0.7500000000000001 # O32
diff --git a/test/functional/python/data/cubic/POSCAR-209 b/test/functional/python/data/cubic/POSCAR-209
deleted file mode 100644
index fa38cff15..000000000
--- a/test/functional/python/data/cubic/POSCAR-209
+++ /dev/null
@@ -1,515 +0,0 @@
-$cell vectors
-1.0
-  7.4229965071684347    0.0000000000000000    0.0000000000000000
-  0.0000000000000000    7.4229965071684347    0.0000000000000000
-  0.0000000000000000    0.0000000000000000    7.4229965071684347
- 4 312 192
-Direct
-  0.0000000000000000    0.0000000000000000    0.0000000000000000 # P1
-  0.0000000000000000    0.4999999999999996    0.4999999999999996 # P2
-  0.4999999999999996    0.0000000000000000    0.4999999999999996 # P3
-  0.4999999999999996    0.4999999999999996    0.0000000000000000 # P4
-  0.0000000000000000    0.0000000000000000    0.7889999999999996 # O1
-  0.8169999999999996    0.0749000000000001    0.0684000000000000 # O2
-  0.0276000000000000    0.8039999999999996    0.0685999999999997 # O3
-  0.1575999999999996    0.1216000000000002    0.0683000000000001 # O4
-  0.0000000000000000    0.4999999999999996    0.2889999999999999 # O5
-  0.8169999999999996    0.5748999999999996    0.5684000000000003 # O6
-  0.0276000000000000    0.3039999999999999    0.5686000000000000 # O7
-  0.1576000000000004    0.6215999999999999    0.5682999999999998 # O8
-  0.4999999999999996    0.0000000000000000    0.2889999999999999 # O9
-  0.3170000000000001    0.0749000000000001    0.5684000000000003 # O10
-  0.5275999999999996    0.8039999999999996    0.5686000000000000 # O11
-  0.6575999999999999    0.1216000000000002    0.5682999999999998 # O12
-  0.5000000000000003    0.4999999999999996    0.7889999999999996 # O13
-  0.3170000000000001    0.5748999999999996    0.0684000000000000 # O14
-  0.5275999999999996    0.3039999999999999    0.0685999999999997 # O15
-  0.6575999999999999    0.6215999999999999    0.0683000000000001 # O16
-  0.9250999999999998    0.8169999999999996    0.0684000000000000 # O17
-  0.1959999999999996    0.0276000000000000    0.0685999999999997 # O18
-  0.8783999999999997    0.1575999999999996    0.0683000000000001 # O19
-  0.9250999999999998    0.3170000000000001    0.5684000000000003 # O20
-  0.1960000000000003    0.5275999999999996    0.5686000000000000 # O21
-  0.8783999999999997    0.6575999999999999    0.5682999999999998 # O22
-  0.4251000000000002    0.8169999999999996    0.5684000000000003 # O23
-  0.6959999999999998    0.0276000000000000    0.5686000000000000 # O24
-  0.3784000000000000    0.1576000000000004    0.5682999999999998 # O25
-  0.4250999999999995    0.3170000000000001    0.0684000000000000 # O26
-  0.6959999999999998    0.5275999999999996    0.0685999999999997 # O27
-  0.3784000000000000    0.6575999999999999    0.0683000000000001 # O28
-  0.1830000000000002    0.9250999999999998    0.0684000000000000 # O29
-  0.9723999999999998    0.1959999999999996    0.0685999999999997 # O30
-  0.8423999999999995    0.8783999999999997    0.0683000000000001 # O31
-  0.1830000000000002    0.4251000000000002    0.5684000000000003 # O32
-  0.9723999999999998    0.6959999999999998    0.5686000000000000 # O33
-  0.8423999999999995    0.3784000000000000    0.5682999999999998 # O34
-  0.6829999999999998    0.9250999999999998    0.5684000000000003 # O35
-  0.4724000000000002    0.1960000000000003    0.5686000000000000 # O36
-  0.3424000000000000    0.8783999999999997    0.5682999999999998 # O37
-  0.6829999999999998    0.4250999999999995    0.0684000000000000 # O38
-  0.4724000000000002    0.6959999999999998    0.0685999999999997 # O39
-  0.3424000000000000    0.3784000000000000    0.0683000000000001 # O40
-  0.0749000000000001    0.1830000000000002    0.0684000000000000 # O41
-  0.8039999999999996    0.9723999999999998    0.0685999999999997 # O42
-  0.1216000000000002    0.8423999999999995    0.0683000000000001 # O43
-  0.0749000000000001    0.6829999999999998    0.5684000000000003 # O44
-  0.8039999999999996    0.4724000000000002    0.5686000000000000 # O45
-  0.1216000000000002    0.3424000000000000    0.5682999999999998 # O46
-  0.5748999999999996    0.1830000000000002    0.5684000000000003 # O47
-  0.3039999999999999    0.9723999999999998    0.5686000000000000 # O48
-  0.6215999999999999    0.8424000000000004    0.5682999999999998 # O49
-  0.5748999999999996    0.6829999999999998    0.0684000000000000 # O50
-  0.3039999999999999    0.4723999999999995    0.0685999999999997 # O51
-  0.6215999999999999    0.3424000000000000    0.0683000000000001 # O52
-  0.0000000000000000    0.2109999999999996    0.0000000000000000 # O53
-  0.8169999999999996    0.9315999999999998    0.0749000000000001 # O54
-  0.0276000000000000    0.9314000000000001    0.8039999999999996 # O55
-  0.1576000000000004    0.9316999999999996    0.1216000000000002 # O56
-  0.0000000000000000    0.7110000000000000    0.4999999999999996 # O57
-  0.8169999999999996    0.4315999999999996    0.5748999999999996 # O58
-  0.0276000000000000    0.4313999999999999    0.3039999999999999 # O59
-  0.1576000000000004    0.4317000000000002    0.6215999999999999 # O60
-  0.4999999999999996    0.2110000000000003    0.4999999999999996 # O61
-  0.3170000000000001    0.9315999999999998    0.5748999999999996 # O62
-  0.5275999999999996    0.9313999999999995    0.3039999999999999 # O63
-  0.6575999999999999    0.9316999999999996    0.6215999999999999 # O64
-  0.4999999999999996    0.7110000000000000    0.0000000000000000 # O65
-  0.3170000000000001    0.4315999999999996    0.0749000000000001 # O66
-  0.5275999999999996    0.4313999999999999    0.8039999999999996 # O67
-  0.6575999999999999    0.4317000000000002    0.1216000000000002 # O68
-  0.0000000000000000    0.0000000000000000    0.2109999999999996 # O69
-  0.8169999999999996    0.9250999999999998    0.9315999999999998 # O70
-  0.0276000000000000    0.1960000000000003    0.9313999999999995 # O71
-  0.1576000000000004    0.8783999999999997    0.9316999999999996 # O72
-  0.0000000000000000    0.4999999999999996    0.7110000000000000 # O73
-  0.8169999999999996    0.4251000000000002    0.4315999999999996 # O74
-  0.0276000000000000    0.6959999999999998    0.4313999999999999 # O75
-  0.1576000000000004    0.3784000000000000    0.4317000000000002 # O76
-  0.4999999999999996    0.0000000000000000    0.7110000000000000 # O77
-  0.3170000000000001    0.9250999999999998    0.4315999999999996 # O78
-  0.5275999999999996    0.1960000000000003    0.4313999999999999 # O79
-  0.6575999999999999    0.8783999999999997    0.4317000000000002 # O80
-  0.4999999999999996    0.4999999999999996    0.2109999999999996 # O81
-  0.3170000000000001    0.4251000000000002    0.9315999999999998 # O82
-  0.5275999999999996    0.6959999999999998    0.9313999999999995 # O83
-  0.6575999999999999    0.3784000000000000    0.9316999999999996 # O84
-  0.0000000000000000    0.7889999999999996    0.0000000000000000 # O85
-  0.8169999999999996    0.0684000000000000    0.9250999999999998 # O86
-  0.0276000000000000    0.0685999999999997    0.1959999999999996 # O87
-  0.1576000000000004    0.0683000000000001    0.8783999999999997 # O88
-  0.0000000000000000    0.2889999999999999    0.4999999999999996 # O89
-  0.8169999999999996    0.5684000000000003    0.4250999999999995 # O90
-  0.0276000000000000    0.5686000000000000    0.6959999999999998 # O91
-  0.1576000000000004    0.5682999999999998    0.3784000000000000 # O92
-  0.5000000000000003    0.7889999999999996    0.4999999999999996 # O93
-  0.3170000000000001    0.0684000000000000    0.4250999999999995 # O94
-  0.5275999999999996    0.0686000000000004    0.6959999999999998 # O95
-  0.6575999999999999    0.0683000000000001    0.3784000000000000 # O96
-  0.4999999999999996    0.2889999999999999    0.0000000000000000 # O97
-  0.3170000000000001    0.5684000000000003    0.9250999999999998 # O98
-  0.5275999999999996    0.5686000000000000    0.1959999999999996 # O99
-  0.6575999999999999    0.5682999999999998    0.8783999999999997 # O100
-  0.7889999999999996    0.0000000000000000    0.0000000000000000 # O101
-  0.0684000000000000    0.0749000000000001    0.1830000000000002 # O102
-  0.0686000000000004    0.8040000000000003    0.9723999999999998 # O103
-  0.0683000000000001    0.1216000000000002    0.8423999999999995 # O104
-  0.7889999999999996    0.4999999999999996    0.4999999999999996 # O105
-  0.0684000000000000    0.5748999999999996    0.6829999999999998 # O106
-  0.0686000000000004    0.3039999999999999    0.4723999999999995 # O107
-  0.0683000000000001    0.6215999999999999    0.3424000000000000 # O108
-  0.2889999999999999    0.0000000000000000    0.4999999999999996 # O109
-  0.5684000000000003    0.0749000000000001    0.6829999999999998 # O110
-  0.5686000000000000    0.8039999999999996    0.4723999999999995 # O111
-  0.5682999999999998    0.1216000000000002    0.3424000000000000 # O112
-  0.2889999999999999    0.4999999999999996    0.0000000000000000 # O113
-  0.5684000000000003    0.5748999999999996    0.1830000000000002 # O114
-  0.5686000000000000    0.3039999999999999    0.9723999999999998 # O115
-  0.5682999999999998    0.6215999999999999    0.8423999999999995 # O116
-  0.1830000000000002    0.0749000000000001    0.9315999999999998 # O117
-  0.9723999999999998    0.8040000000000003    0.9313999999999995 # O118
-  0.8423999999999995    0.1216000000000002    0.9316999999999996 # O119
-  0.1830000000000002    0.5748999999999996    0.4315999999999996 # O120
-  0.9723999999999998    0.3039999999999999    0.4313999999999999 # O121
-  0.8423999999999995    0.6215999999999999    0.4317000000000002 # O122
-  0.6829999999999998    0.0749000000000001    0.4315999999999996 # O123
-  0.4724000000000002    0.8039999999999996    0.4313999999999999 # O124
-  0.3424000000000000    0.1216000000000002    0.4317000000000002 # O125
-  0.6829999999999998    0.5748999999999996    0.9315999999999998 # O126
-  0.4724000000000002    0.3039999999999999    0.9313999999999995 # O127
-  0.3424000000000000    0.6215999999999999    0.9316999999999996 # O128
-  0.2109999999999996    0.0000000000000000    0.0000000000000000 # O129
-  0.9315999999999998    0.0749000000000001    0.8169999999999996 # O130
-  0.9313999999999995    0.8039999999999996    0.0276000000000000 # O131
-  0.9316999999999996    0.1216000000000002    0.1575999999999996 # O132
-  0.2110000000000003    0.4999999999999996    0.4999999999999996 # O133
-  0.9315999999999998    0.5748999999999996    0.3170000000000001 # O134
-  0.9313999999999995    0.3039999999999999    0.5275999999999996 # O135
-  0.9316999999999996    0.6215999999999999    0.6575999999999999 # O136
-  0.7110000000000000    0.0000000000000000    0.4999999999999996 # O137
-  0.4315999999999996    0.0749000000000001    0.3170000000000001 # O138
-  0.4313999999999999    0.8039999999999996    0.5275999999999996 # O139
-  0.4317000000000002    0.1216000000000002    0.6575999999999999 # O140
-  0.7110000000000000    0.4999999999999996    0.0000000000000000 # O141
-  0.4316000000000003    0.5748999999999996    0.8169999999999996 # O142
-  0.4313999999999999    0.3039999999999999    0.0276000000000000 # O143
-  0.4317000000000002    0.6215999999999999    0.1575999999999996 # O144
-  0.0684000000000000    0.8169999999999996    0.0749000000000001 # O145
-  0.0685999999999997    0.0276000000000000    0.8039999999999996 # O146
-  0.0683000000000001    0.1575999999999996    0.1216000000000002 # O147
-  0.0684000000000000    0.3170000000000001    0.5748999999999996 # O148
-  0.0686000000000004    0.5275999999999996    0.3039999999999999 # O149
-  0.0683000000000001    0.6575999999999999    0.6215999999999999 # O150
-  0.5684000000000003    0.8169999999999996    0.5748999999999996 # O151
-  0.5686000000000000    0.0276000000000000    0.3039999999999999 # O152
-  0.5682999999999998    0.1576000000000004    0.6215999999999999 # O153
-  0.5684000000000003    0.3170000000000001    0.0749000000000001 # O154
-  0.5686000000000000    0.5275999999999996    0.8039999999999996 # O155
-  0.5682999999999998    0.6575999999999999    0.1216000000000002 # O156
-  0.0749000000000001    0.0684000000000000    0.8169999999999996 # O157
-  0.8039999999999996    0.0685999999999997    0.0276000000000000 # O158
-  0.1216000000000002    0.0683000000000001    0.1575999999999996 # O159
-  0.0749000000000001    0.5684000000000003    0.3170000000000001 # O160
-  0.8039999999999996    0.5686000000000000    0.5275999999999996 # O161
-  0.1216000000000002    0.5682999999999998    0.6575999999999999 # O162
-  0.5748999999999996    0.0684000000000000    0.3170000000000001 # O163
-  0.3039999999999999    0.0686000000000004    0.5275999999999996 # O164
-  0.6215999999999999    0.0683000000000001    0.6575999999999999 # O165
-  0.5748999999999996    0.5684000000000003    0.8169999999999996 # O166
-  0.3039999999999999    0.5686000000000000    0.0276000000000000 # O167
-  0.6215999999999999    0.5682999999999998    0.1575999999999996 # O168
-  0.9250999999999998    0.9315999999999998    0.8169999999999996 # O169
-  0.1960000000000003    0.9313999999999995    0.0276000000000000 # O170
-  0.8783999999999997    0.9316999999999996    0.1575999999999996 # O171
-  0.9250999999999998    0.4315999999999996    0.3170000000000001 # O172
-  0.1960000000000003    0.4313999999999999    0.5275999999999996 # O173
-  0.8783999999999997    0.4317000000000002    0.6575999999999999 # O174
-  0.4251000000000002    0.9315999999999998    0.3170000000000001 # O175
-  0.6959999999999998    0.9313999999999995    0.5275999999999996 # O176
-  0.3784000000000000    0.9316999999999996    0.6575999999999999 # O177
-  0.4251000000000002    0.4316000000000003    0.8169999999999996 # O178
-  0.6959999999999998    0.4313999999999999    0.0276000000000000 # O179
-  0.3784000000000000    0.4317000000000002    0.1575999999999996 # O180
-  0.0684000000000000    0.1830000000000002    0.9250999999999998 # O181
-  0.0686000000000004    0.9723999999999998    0.1959999999999996 # O182
-  0.0683000000000001    0.8424000000000004    0.8783999999999997 # O183
-  0.0684000000000000    0.6829999999999998    0.4250999999999995 # O184
-  0.0686000000000004    0.4724000000000002    0.6959999999999998 # O185
-  0.0683000000000001    0.3424000000000000    0.3784000000000000 # O186
-  0.5684000000000003    0.1830000000000002    0.4250999999999995 # O187
-  0.5686000000000000    0.9723999999999998    0.6959999999999998 # O188
-  0.5682999999999998    0.8423999999999995    0.3784000000000000 # O189
-  0.5684000000000003    0.6829999999999998    0.9250999999999998 # O190
-  0.5686000000000000    0.4723999999999995    0.1959999999999996 # O191
-  0.5682999999999998    0.3424000000000000    0.8783999999999997 # O192
-  0.9250999999999998    0.0684000000000000    0.1830000000000002 # O193
-  0.1960000000000003    0.0686000000000004    0.9723999999999998 # O194
-  0.8783999999999997    0.0683000000000001    0.8423999999999995 # O195
-  0.9250999999999998    0.5684000000000003    0.6829999999999998 # O196
-  0.1960000000000003    0.5686000000000000    0.4723999999999995 # O197
-  0.8783999999999997    0.5682999999999998    0.3424000000000000 # O198
-  0.4251000000000002    0.0684000000000000    0.6829999999999998 # O199
-  0.6959999999999998    0.0686000000000004    0.4723999999999995 # O200
-  0.3784000000000000    0.0683000000000001    0.3424000000000000 # O201
-  0.4251000000000002    0.5684000000000003    0.1830000000000002 # O202
-  0.6959999999999998    0.5686000000000000    0.9723999999999998 # O203
-  0.3784000000000000    0.5682999999999998    0.8423999999999995 # O204
-  0.9315999999999998    0.1830000000000002    0.0749000000000001 # O205
-  0.9313999999999995    0.9723999999999998    0.8039999999999996 # O206
-  0.9316999999999996    0.8423999999999995    0.1216000000000002 # O207
-  0.9315999999999998    0.6829999999999998    0.5748999999999996 # O208
-  0.9313999999999995    0.4724000000000002    0.3039999999999999 # O209
-  0.9316999999999996    0.3424000000000000    0.6215999999999999 # O210
-  0.4315999999999996    0.1830000000000002    0.5748999999999996 # O211
-  0.4313999999999999    0.9723999999999998    0.3039999999999999 # O212
-  0.4317000000000002    0.8424000000000004    0.6215999999999999 # O213
-  0.4315999999999996    0.6829999999999998    0.0749000000000001 # O214
-  0.4313999999999999    0.4724000000000002    0.8039999999999996 # O215
-  0.4317000000000002    0.3424000000000000    0.1216000000000002 # O216
-  0.9315999999999998    0.8169999999999996    0.9250999999999998 # O217
-  0.9313999999999995    0.0276000000000000    0.1959999999999996 # O218
-  0.9316999999999996    0.1576000000000004    0.8783999999999997 # O219
-  0.9315999999999998    0.3170000000000001    0.4250999999999995 # O220
-  0.9313999999999995    0.5275999999999996    0.6959999999999998 # O221
-  0.9316999999999996    0.6575999999999999    0.3784000000000000 # O222
-  0.4315999999999996    0.8169999999999996    0.4250999999999995 # O223
-  0.4313999999999999    0.0276000000000000    0.6959999999999998 # O224
-  0.4317000000000002    0.1576000000000004    0.3784000000000000 # O225
-  0.4315999999999996    0.3170000000000001    0.9250999999999998 # O226
-  0.4313999999999999    0.5275999999999996    0.1959999999999996 # O227
-  0.4317000000000002    0.6575999999999999    0.8783999999999997 # O228
-  0.0749000000000001    0.9315999999999998    0.1830000000000002 # O229
-  0.8039999999999996    0.9314000000000001    0.9723999999999998 # O230
-  0.1216000000000002    0.9316999999999996    0.8423999999999995 # O231
-  0.0749000000000001    0.4315999999999996    0.6829999999999998 # O232
-  0.8039999999999996    0.4313999999999999    0.4723999999999995 # O233
-  0.1216000000000002    0.4317000000000002    0.3424000000000000 # O234
-  0.5748999999999996    0.9315999999999998    0.6829999999999998 # O235
-  0.3039999999999999    0.9313999999999995    0.4723999999999995 # O236
-  0.6215999999999999    0.9316999999999996    0.3424000000000000 # O237
-  0.5748999999999996    0.4315999999999996    0.1830000000000002 # O238
-  0.3039999999999999    0.4313999999999999    0.9723999999999998 # O239
-  0.6215999999999999    0.4317000000000002    0.8423999999999995 # O240
-  0.0749000000000001    0.8169999999999996    0.9315999999999998 # O241
-  0.8039999999999996    0.0276000000000000    0.9313999999999995 # O242
-  0.1216000000000002    0.1576000000000004    0.9316999999999996 # O243
-  0.0749000000000001    0.3170000000000001    0.4315999999999996 # O244
-  0.8039999999999996    0.5275999999999996    0.4313999999999999 # O245
-  0.1216000000000002    0.6575999999999999    0.4317000000000002 # O246
-  0.5748999999999996    0.8169999999999996    0.4315999999999996 # O247
-  0.3039999999999999    0.0276000000000000    0.4313999999999999 # O248
-  0.6215999999999999    0.1576000000000004    0.4317000000000002 # O249
-  0.5748999999999996    0.3170000000000001    0.9315999999999998 # O250
-  0.3039999999999999    0.5275999999999996    0.9313999999999995 # O251
-  0.6215999999999999    0.6575999999999999    0.9316999999999996 # O252
-  0.9250999999999998    0.1830000000000002    0.9315999999999998 # O253
-  0.1960000000000003    0.9723999999999998    0.9313999999999995 # O254
-  0.8783999999999997    0.8424000000000004    0.9316999999999996 # O255
-  0.9250999999999998    0.6829999999999998    0.4315999999999996 # O256
-  0.1960000000000003    0.4724000000000002    0.4313999999999999 # O257
-  0.8783999999999997    0.3424000000000000    0.4317000000000002 # O258
-  0.4250999999999995    0.1830000000000002    0.4315999999999996 # O259
-  0.6959999999999998    0.9723999999999998    0.4313999999999999 # O260
-  0.3784000000000000    0.8423999999999995    0.4317000000000002 # O261
-  0.4251000000000002    0.6829999999999998    0.9315999999999998 # O262
-  0.6959999999999998    0.4724000000000002    0.9313999999999995 # O263
-  0.3784000000000000    0.3424000000000000    0.9316999999999996 # O264
-  0.1830000000000002    0.0684000000000000    0.0749000000000001 # O265
-  0.9723999999999998    0.0686000000000004    0.8039999999999996 # O266
-  0.8423999999999995    0.0683000000000001    0.1216000000000002 # O267
-  0.1830000000000002    0.5684000000000003    0.5748999999999996 # O268
-  0.9723999999999998    0.5686000000000000    0.3039999999999999 # O269
-  0.8423999999999995    0.5682999999999998    0.6215999999999999 # O270
-  0.6829999999999998    0.0684000000000000    0.5748999999999996 # O271
-  0.4723999999999995    0.0685999999999997    0.3039999999999999 # O272
-  0.3424000000000000    0.0683000000000001    0.6215999999999999 # O273
-  0.6829999999999998    0.5684000000000003    0.0749000000000001 # O274
-  0.4724000000000002    0.5686000000000000    0.8039999999999996 # O275
-  0.3424000000000000    0.5682999999999998    0.1216000000000002 # O276
-  0.1830000000000002    0.9315999999999998    0.9250999999999998 # O277
-  0.9723999999999998    0.9313999999999995    0.1959999999999996 # O278
-  0.8423999999999995    0.9316999999999996    0.8783999999999997 # O279
-  0.1830000000000002    0.4315999999999996    0.4250999999999995 # O280
-  0.9723999999999998    0.4313999999999999    0.6959999999999998 # O281
-  0.8423999999999995    0.4317000000000002    0.3784000000000000 # O282
-  0.6829999999999998    0.9315999999999998    0.4250999999999995 # O283
-  0.4724000000000002    0.9314000000000001    0.6959999999999998 # O284
-  0.3424000000000000    0.9316999999999996    0.3784000000000000 # O285
-  0.6829999999999998    0.4316000000000003    0.9250999999999998 # O286
-  0.4723999999999995    0.4313999999999999    0.1959999999999996 # O287
-  0.3424000000000000    0.4317000000000002    0.8783999999999997 # O288
-  0.0684000000000000    0.9250999999999998    0.8169999999999996 # O289
-  0.0685999999999997    0.1959999999999996    0.0276000000000000 # O290
-  0.0683000000000001    0.8783999999999997    0.1575999999999996 # O291
-  0.0684000000000000    0.4251000000000002    0.3170000000000001 # O292
-  0.0686000000000004    0.6959999999999998    0.5275999999999996 # O293
-  0.0683000000000001    0.3784000000000000    0.6575999999999999 # O294
-  0.5684000000000003    0.9250999999999998    0.3170000000000001 # O295
-  0.5686000000000000    0.1960000000000003    0.5275999999999996 # O296
-  0.5682999999999998    0.8783999999999997    0.6575999999999999 # O297
-  0.5684000000000003    0.4251000000000002    0.8169999999999996 # O298
-  0.5686000000000000    0.6959999999999998    0.0276000000000000 # O299
-  0.5682999999999998    0.3784000000000000    0.1575999999999996 # O300
-  0.9315999999999998    0.9250999999999998    0.1830000000000002 # O301
-  0.9313999999999995    0.1960000000000003    0.9723999999999998 # O302
-  0.9316999999999996    0.8783999999999997    0.8423999999999995 # O303
-  0.9315999999999998    0.4251000000000002    0.6829999999999998 # O304
-  0.9313999999999995    0.6959999999999998    0.4723999999999995 # O305
-  0.9316999999999996    0.3784000000000000    0.3424000000000000 # O306
-  0.4316000000000003    0.9250999999999998    0.6829999999999998 # O307
-  0.4313999999999999    0.1960000000000003    0.4723999999999995 # O308
-  0.4317000000000002    0.8783999999999997    0.3424000000000000 # O309
-  0.4315999999999996    0.4250999999999995    0.1830000000000002 # O310
-  0.4313999999999999    0.6959999999999998    0.9723999999999998 # O311
-  0.4317000000000002    0.3784000000000000    0.8423999999999995 # O312
-  0.5174000000000002    0.4885000000000000    0.5124000000000000 # Na1
-  0.2585999999999999    0.2398000000000000    0.2706000000000001 # Na2
-  0.5174000000000002    0.9884999999999995    1.0123999999999995 # Na3
-  0.2585999999999999    0.7398000000000002    0.7705999999999997 # Na4
-  1.0173999999999996    0.4885000000000000    1.0123999999999995 # Na5
-  0.7585999999999994    0.2398000000000000    0.7705999999999997 # Na6
-  1.0173999999999996    0.9884999999999995    0.5124000000000000 # Na7
-  0.7585999999999994    0.7397999999999996    0.2706000000000001 # Na8
-  0.5114999999999998    0.5174000000000002    0.5124000000000000 # Na9
-  0.7601999999999999    0.2585999999999999    0.2706000000000001 # Na10
-  0.5114999999999998    1.0173999999999996    1.0123999999999995 # Na11
-  0.7601999999999999    0.7586000000000002    0.7705999999999997 # Na12
-  1.0115000000000001    0.5174000000000002    1.0123999999999995 # Na13
-  0.2602000000000003    0.2585999999999999    0.7705999999999997 # Na14
-  1.0115000000000001    1.0173999999999996    0.5124000000000000 # Na15
-  0.2602000000000003    0.7585999999999994    0.2706000000000001 # Na16
-  0.4825999999999997    0.5114999999999998    0.5124000000000000 # Na17
-  0.7414000000000001    0.7601999999999999    0.2706000000000001 # Na18
-  0.4825999999999997    1.0115000000000001    1.0123999999999995 # Na19
-  0.7414000000000001    0.2602000000000003    0.7705999999999997 # Na20
-  0.9826000000000001    0.5114999999999998    1.0123999999999995 # Na21
-  0.2414000000000004    0.7601999999999999    0.7705999999999997 # Na22
-  0.9826000000000001    1.0114999999999996    0.5124000000000000 # Na23
-  0.2413999999999997    0.2602000000000003    0.2706000000000001 # Na24
-  0.4885000000000000    0.4825999999999997    0.5124000000000000 # Na25
-  0.2398000000000000    0.7414000000000001    0.2706000000000001 # Na26
-  0.4885000000000000    0.9826000000000001    1.0123999999999995 # Na27
-  0.2398000000000000    0.2413999999999997    0.7705999999999997 # Na28
-  0.9884999999999995    0.4825999999999997    1.0123999999999995 # Na29
-  0.7397999999999996    0.7414000000000001    0.7705999999999997 # Na30
-  0.9884999999999995    0.9826000000000001    0.5124000000000000 # Na31
-  0.7397999999999996    0.2413999999999997    0.2706000000000001 # Na32
-  0.5174000000000002    0.4875999999999999    0.4885000000000000 # Na33
-  0.2585999999999999    0.7293999999999998    0.2398000000000000 # Na34
-  0.5174000000000002    0.9876000000000001    0.9884999999999995 # Na35
-  0.2585999999999999    0.2294000000000001    0.7397999999999996 # Na36
-  1.0173999999999996    0.4875999999999999    0.9884999999999995 # Na37
-  0.7585999999999994    0.7293999999999998    0.7397999999999996 # Na38
-  1.0173999999999996    0.9875999999999996    0.4885000000000000 # Na39
-  0.7585999999999994    0.2294000000000001    0.2398000000000000 # Na40
-  0.5174000000000002    0.5114999999999998    0.4875999999999999 # Na41
-  0.2585999999999999    0.7601999999999999    0.7293999999999998 # Na42
-  0.5174000000000002    1.0115000000000001    0.9875999999999996 # Na43
-  0.2585999999999999    0.2602000000000003    0.2294000000000001 # Na44
-  1.0173999999999996    0.5114999999999998    0.9875999999999996 # Na45
-  0.7585999999999994    0.7601999999999999    0.2294000000000001 # Na46
-  1.0173999999999996    1.0114999999999996    0.4875999999999999 # Na47
-  0.7585999999999994    0.2602000000000003    0.7293999999999998 # Na48
-  0.5174000000000002    0.5124000000000000    0.5114999999999998 # Na49
-  0.2585999999999999    0.2706000000000001    0.7601999999999999 # Na50
-  0.5174000000000002    1.0123999999999995    1.0114999999999996 # Na51
-  0.2585999999999999    0.7705999999999997    0.2601999999999996 # Na52
-  1.0173999999999996    0.5124000000000000    1.0114999999999996 # Na53
-  0.7585999999999994    0.2706000000000001    0.2601999999999996 # Na54
-  1.0173999999999996    1.0123999999999995    0.5114999999999998 # Na55
-  0.7585999999999994    0.7705999999999997    0.7601999999999999 # Na56
-  0.5124000000000000    0.4885000000000000    0.4825999999999997 # Na57
-  0.2706000000000001    0.2398000000000000    0.7414000000000001 # Na58
-  0.5124000000000000    0.9884999999999995    0.9826000000000001 # Na59
-  0.2706000000000001    0.7397999999999996    0.2413999999999997 # Na60
-  1.0123999999999995    0.4885000000000000    0.9826000000000001 # Na61
-  0.7705999999999997    0.2398000000000000    0.2413999999999997 # Na62
-  1.0123999999999995    0.9884999999999995    0.4825999999999997 # Na63
-  0.7705999999999997    0.7398000000000002    0.7414000000000001 # Na64
-  0.4825999999999997    0.4885000000000000    0.4875999999999999 # Na65
-  0.7414000000000001    0.2398000000000000    0.7293999999999998 # Na66
-  0.4825999999999997    0.9884999999999995    0.9875999999999996 # Na67
-  0.7414000000000001    0.7397999999999996    0.2294000000000001 # Na68
-  0.9826000000000001    0.4885000000000000    0.9875999999999996 # Na69
-  0.2413999999999997    0.2398000000000000    0.2294000000000001 # Na70
-  0.9826000000000001    0.9884999999999995    0.4875999999999999 # Na71
-  0.2413999999999997    0.7398000000000002    0.7293999999999998 # Na72
-  0.4875999999999999    0.4885000000000000    0.5174000000000002 # Na73
-  0.7293999999999998    0.2398000000000000    0.2585999999999999 # Na74
-  0.4875999999999999    0.9884999999999995    1.0173999999999996 # Na75
-  0.7293999999999998    0.7398000000000002    0.7585999999999994 # Na76
-  0.9876000000000001    0.4885000000000000    1.0173999999999996 # Na77
-  0.2294000000000001    0.2398000000000000    0.7585999999999994 # Na78
-  0.9876000000000001    0.9884999999999995    0.5174000000000002 # Na79
-  0.2294000000000001    0.7397999999999996    0.2585999999999999 # Na80
-  0.5124000000000000    0.5174000000000002    0.4885000000000000 # Na81
-  0.2706000000000001    0.2585999999999999    0.2398000000000000 # Na82
-  0.5124000000000000    1.0173999999999996    0.9884999999999995 # Na83
-  0.2706000000000001    0.7586000000000002    0.7397999999999996 # Na84
-  1.0123999999999995    0.5174000000000002    0.9884999999999995 # Na85
-  0.7705999999999997    0.2585999999999999    0.7397999999999996 # Na86
-  1.0123999999999995    1.0173999999999996    0.4885000000000000 # Na87
-  0.7705999999999997    0.7585999999999994    0.2398000000000000 # Na88
-  0.4885000000000000    0.5124000000000000    0.5174000000000002 # Na89
-  0.2398000000000000    0.2706000000000001    0.2585999999999999 # Na90
-  0.4885000000000000    1.0123999999999995    1.0173999999999996 # Na91
-  0.2398000000000000    0.7705999999999997    0.7585999999999994 # Na92
-  0.9884999999999995    0.5124000000000000    1.0173999999999996 # Na93
-  0.7397999999999996    0.2706000000000001    0.7585999999999994 # Na94
-  0.9884999999999995    1.0123999999999995    0.5174000000000002 # Na95
-  0.7397999999999996    0.7705999999999997    0.2585999999999999 # Na96
-  0.5114999999999998    0.4875999999999999    0.5174000000000002 # Na97
-  0.7601999999999999    0.7293999999999998    0.2585999999999999 # Na98
-  0.5114999999999998    0.9876000000000001    1.0173999999999996 # Na99
-  0.7601999999999999    0.2294000000000001    0.7585999999999994 # Na100
-  1.0115000000000001    0.4875999999999999    1.0173999999999996 # Na101
-  0.2602000000000003    0.7293999999999998    0.7585999999999994 # Na102
-  1.0115000000000001    0.9875999999999996    0.5174000000000002 # Na103
-  0.2602000000000003    0.2294000000000001    0.2585999999999999 # Na104
-  0.5124000000000000    0.4825999999999997    0.5114999999999998 # Na105
-  0.2706000000000001    0.7414000000000001    0.7601999999999999 # Na106
-  0.5124000000000000    0.9826000000000001    1.0114999999999996 # Na107
-  0.2706000000000001    0.2413999999999997    0.2601999999999996 # Na108
-  1.0123999999999995    0.4825999999999997    1.0114999999999996 # Na109
-  0.7705999999999997    0.7414000000000001    0.2601999999999996 # Na110
-  1.0123999999999995    0.9826000000000001    0.5114999999999998 # Na111
-  0.7705999999999997    0.2413999999999997    0.7601999999999999 # Na112
-  0.5114999999999998    0.5124000000000000    0.4825999999999997 # Na113
-  0.7601999999999999    0.2706000000000001    0.7414000000000001 # Na114
-  0.5114999999999998    1.0123999999999995    0.9826000000000001 # Na115
-  0.7601999999999999    0.7705999999999997    0.2413999999999997 # Na116
-  1.0115000000000001    0.5124000000000000    0.9826000000000001 # Na117
-  0.2602000000000003    0.2706000000000001    0.2413999999999997 # Na118
-  1.0115000000000001    1.0123999999999995    0.4825999999999997 # Na119
-  0.2602000000000003    0.7705999999999997    0.7414000000000001 # Na120
-  0.4875999999999999    0.4825999999999997    0.4885000000000000 # Na121
-  0.7293999999999998    0.7414000000000001    0.2398000000000000 # Na122
-  0.4875999999999999    0.9826000000000001    0.9884999999999995 # Na123
-  0.7293999999999998    0.2413999999999997    0.7397999999999996 # Na124
-  0.9876000000000001    0.4825999999999997    0.9884999999999995 # Na125
-  0.2294000000000001    0.7414000000000001    0.7397999999999996 # Na126
-  0.9876000000000001    0.9826000000000001    0.4885000000000000 # Na127
-  0.2294000000000001    0.2413999999999997    0.2398000000000000 # Na128
-  0.4875999999999999    0.5174000000000002    0.5114999999999998 # Na129
-  0.7293999999999998    0.2585999999999999    0.7601999999999999 # Na130
-  0.4875999999999999    1.0173999999999996    1.0114999999999996 # Na131
-  0.7293999999999998    0.7585999999999994    0.2601999999999996 # Na132
-  0.9876000000000001    0.5174000000000002    1.0114999999999996 # Na133
-  0.2294000000000001    0.2585999999999999    0.2601999999999996 # Na134
-  0.9876000000000001    1.0173999999999996    0.5114999999999998 # Na135
-  0.2294000000000001    0.7586000000000002    0.7601999999999999 # Na136
-  0.4885000000000000    0.4875999999999999    0.4825999999999997 # Na137
-  0.2398000000000000    0.7293999999999998    0.7414000000000001 # Na138
-  0.4885000000000000    0.9876000000000001    0.9826000000000001 # Na139
-  0.2398000000000000    0.2294000000000001    0.2413999999999997 # Na140
-  0.9884999999999995    0.4875999999999999    0.9826000000000001 # Na141
-  0.7397999999999996    0.7293999999999998    0.2413999999999997 # Na142
-  0.9884999999999995    0.9875999999999996    0.4825999999999997 # Na143
-  0.7397999999999996    0.2294000000000001    0.7414000000000001 # Na144
-  0.4885000000000000    0.5174000000000002    0.4875999999999999 # Na145
-  0.2398000000000000    0.2585999999999999    0.7293999999999998 # Na146
-  0.4885000000000000    1.0173999999999996    0.9875999999999996 # Na147
-  0.2398000000000000    0.7585999999999994    0.2294000000000001 # Na148
-  0.9884999999999995    0.5174000000000002    0.9875999999999996 # Na149
-  0.7397999999999996    0.2585999999999999    0.2294000000000001 # Na150
-  0.9884999999999995    1.0173999999999996    0.4875999999999999 # Na151
-  0.7397999999999996    0.7586000000000002    0.7293999999999998 # Na152
-  0.5114999999999998    0.4825999999999997    0.4875999999999999 # Na153
-  0.7601999999999999    0.7414000000000001    0.7293999999999998 # Na154
-  0.5114999999999998    0.9826000000000001    0.9875999999999996 # Na155
-  0.7601999999999999    0.2413999999999997    0.2294000000000001 # Na156
-  1.0115000000000001    0.4825999999999997    0.9875999999999996 # Na157
-  0.2602000000000003    0.7414000000000001    0.2294000000000001 # Na158
-  1.0115000000000001    0.9826000000000001    0.4875999999999999 # Na159
-  0.2602000000000003    0.2413999999999997    0.7293999999999998 # Na160
-  0.4825999999999997    0.5124000000000000    0.4885000000000000 # Na161
-  0.7414000000000001    0.2706000000000001    0.2398000000000000 # Na162
-  0.4825999999999997    1.0123999999999995    0.9884999999999995 # Na163
-  0.7414000000000001    0.7705999999999997    0.7397999999999996 # Na164
-  0.9826000000000001    0.5124000000000000    0.9884999999999995 # Na165
-  0.2413999999999997    0.2706000000000001    0.7397999999999996 # Na166
-  0.9826000000000001    1.0123999999999995    0.4885000000000000 # Na167
-  0.2413999999999997    0.7705999999999997    0.2398000000000000 # Na168
-  0.4825999999999997    0.4875999999999999    0.5114999999999998 # Na169
-  0.7414000000000001    0.7293999999999998    0.7601999999999999 # Na170
-  0.4825999999999997    0.9876000000000001    1.0114999999999996 # Na171
-  0.7414000000000001    0.2294000000000001    0.2601999999999996 # Na172
-  0.9826000000000001    0.4875999999999999    1.0114999999999996 # Na173
-  0.2413999999999997    0.7293999999999998    0.2601999999999996 # Na174
-  0.9826000000000001    0.9875999999999996    0.5114999999999998 # Na175
-  0.2413999999999997    0.2294000000000001    0.7601999999999999 # Na176
-  0.5124000000000000    0.5114999999999998    0.5174000000000002 # Na177
-  0.2706000000000001    0.7601999999999999    0.2585999999999999 # Na178
-  0.5124000000000000    1.0115000000000001    1.0173999999999996 # Na179
-  0.2706000000000001    0.2602000000000003    0.7585999999999994 # Na180
-  1.0123999999999995    0.5114999999999998    1.0173999999999996 # Na181
-  0.7705999999999997    0.7601999999999999    0.7585999999999994 # Na182
-  1.0123999999999995    1.0114999999999996    0.5174000000000002 # Na183
-  0.7705999999999997    0.2602000000000003    0.2585999999999999 # Na184
-  0.4875999999999999    0.5114999999999998    0.4825999999999997 # Na185
-  0.7293999999999998    0.7601999999999999    0.7414000000000001 # Na186
-  0.4875999999999999    1.0115000000000001    0.9826000000000001 # Na187
-  0.7293999999999998    0.2602000000000003    0.2413999999999997 # Na188
-  0.9876000000000001    0.5114999999999998    0.9826000000000001 # Na189
-  0.2294000000000001    0.7601999999999999    0.2413999999999997 # Na190
-  0.9876000000000001    1.0114999999999996    0.4825999999999997 # Na191
-  0.2294000000000001    0.2602000000000003    0.7414000000000001 # Na192
diff --git a/test/functional/python/data/cubic/POSCAR-210 b/test/functional/python/data/cubic/POSCAR-210
deleted file mode 100644
index 5e95d83ae..000000000
--- a/test/functional/python/data/cubic/POSCAR-210
+++ /dev/null
@@ -1,343 +0,0 @@
-$cell vectors
-1.0
- 19.9099906315133381    0.0000000000000000    0.0000000000000000
-  0.0000000000000000   19.9099906315133381    0.0000000000000000
-  0.0000000000000000    0.0000000000000000   19.9099906315133381
- 48 48 48 96 96
-Direct
-  0.1041000000000002    0.0000000000000000    0.0000000000000000 # Ta1
-  0.1040999999999999    0.5000000000000002    0.4999999999999999 # Ta2
-  0.6040999999999999    0.0000000000000000    0.4999999999999999 # Ta3
-  0.6040999999999999    0.4999999999999999    0.0000000000000000 # Ta4
-  0.2499999999999999    0.3540999999999999    0.2499999999999999 # Ta5
-  0.2499999999999999    0.8540999999999999    0.7500000000000002 # Ta6
-  0.7500000000000002    0.3541000000000002    0.7500000000000002 # Ta7
-  0.7500000000000002    0.8540999999999999    0.2499999999999999 # Ta8
- -0.1040999999999999    0.0000000000000000    0.0000000000000000 # Ta9
- -0.1040999999999999    0.5000000000000002    0.4999999999999999 # Ta10
-  0.3959000000000000    0.0000000000000000    0.4999999999999999 # Ta11
-  0.3959000000000000    0.4999999999999999    0.0000000000000000 # Ta12
-  0.2499999999999999    0.1459000000000000    0.2499999999999999 # Ta13
-  0.2499999999999999    0.6459000000000003    0.7500000000000002 # Ta14
-  0.7500000000000002    0.1459000000000000    0.7500000000000002 # Ta15
-  0.7500000000000002    0.6458999999999999    0.2499999999999999 # Ta16
-  0.3540999999999999    0.2499999999999999    0.2499999999999999 # Ta17
-  0.3541000000000002    0.7500000000000002    0.7500000000000002 # Ta18
-  0.8540999999999999    0.2499999999999999    0.7500000000000002 # Ta19
-  0.8540999999999999    0.7500000000000002    0.2499999999999999 # Ta20
-  0.2499999999999999    0.2499999999999999    0.1459000000000000 # Ta21
-  0.2499999999999999    0.7500000000000002    0.6458999999999999 # Ta22
-  0.7500000000000002    0.2499999999999999    0.6458999999999999 # Ta23
-  0.7500000000000002    0.7500000000000002    0.1459000000000000 # Ta24
-  0.2499999999999999    0.2499999999999999    0.3540999999999999 # Ta25
-  0.2499999999999999    0.7500000000000002    0.8540999999999999 # Ta26
-  0.7500000000000002    0.2499999999999999    0.8540999999999999 # Ta27
-  0.7500000000000002    0.7500000000000002    0.3540999999999999 # Ta28
-  0.0000000000000000    0.1040999999999999    0.0000000000000000 # Ta29
-  0.0000000000000000    0.6041000000000001    0.4999999999999999 # Ta30
-  0.4999999999999999    0.1040999999999999    0.4999999999999999 # Ta31
-  0.4999999999999999    0.6040999999999999    0.0000000000000000 # Ta32
-  0.0000000000000000    0.0000000000000000    0.1040999999999999 # Ta33
-  0.0000000000000000    0.5000000000000002    0.6040999999999999 # Ta34
-  0.4999999999999999    0.0000000000000000    0.6040999999999999 # Ta35
-  0.4999999999999999    0.4999999999999999    0.1040999999999999 # Ta36
-  0.0000000000000000   -0.1040999999999999    0.0000000000000000 # Ta37
-  0.0000000000000000    0.3959000000000000    0.4999999999999999 # Ta38
-  0.4999999999999999   -0.1040999999999999    0.4999999999999999 # Ta39
-  0.4999999999999999    0.3959000000000000    0.0000000000000000 # Ta40
-  0.0000000000000000    0.0000000000000000   -0.1040999999999999 # Ta41
-  0.0000000000000000    0.4999999999999999    0.3959000000000000 # Ta42
-  0.4999999999999999    0.0000000000000000    0.3959000000000000 # Ta43
-  0.4999999999999999    0.4999999999999999   -0.1040999999999999 # Ta44
-  0.1459000000000000    0.2499999999999999    0.2499999999999999 # Ta45
-  0.1459000000000000    0.7500000000000002    0.7500000000000002 # Ta46
-  0.6459000000000003    0.2499999999999999    0.7500000000000002 # Ta47
-  0.6459000000000003    0.7500000000000002    0.2499999999999999 # Ta48
-  0.2150000000000000    0.0000000000000000    0.0000000000000000 # C1
-  0.2150000000000000    0.5000000000000002    0.4999999999999999 # C2
-  0.7150000000000001    0.0000000000000000    0.4999999999999999 # C3
-  0.7150000000000001    0.4999999999999999    0.0000000000000000 # C4
-  0.2499999999999999    0.4650000000000000    0.2499999999999999 # C5
-  0.2499999999999999    0.9650000000000000    0.7500000000000002 # C6
-  0.7500000000000002    0.4650000000000000    0.7500000000000002 # C7
-  0.7500000000000002    0.9650000000000000    0.2499999999999999 # C8
- -0.2150000000000000    0.0000000000000000    0.0000000000000000 # C9
- -0.2149999999999998    0.5000000000000002    0.4999999999999999 # C10
-  0.2850000000000002    0.0000000000000000    0.4999999999999999 # C11
-  0.2850000000000002    0.4999999999999999    0.0000000000000000 # C12
-  0.2499999999999999    0.0349999999999999    0.2499999999999999 # C13
-  0.2499999999999999    0.5350000000000001    0.7500000000000002 # C14
-  0.7500000000000002    0.0350000000000002    0.7500000000000002 # C15
-  0.7500000000000002    0.5350000000000001    0.2499999999999999 # C16
-  0.4650000000000000    0.2499999999999999    0.2499999999999999 # C17
-  0.4650000000000000    0.7500000000000002    0.7500000000000002 # C18
-  0.9650000000000000    0.2499999999999999    0.7500000000000002 # C19
-  0.9650000000000000    0.7500000000000002    0.2499999999999999 # C20
-  0.2499999999999999    0.2499999999999999    0.0349999999999999 # C21
-  0.2499999999999999    0.7500000000000002    0.5350000000000001 # C22
-  0.7500000000000002    0.2499999999999999    0.5350000000000001 # C23
-  0.7500000000000002    0.7500000000000002    0.0349999999999999 # C24
-  0.2499999999999999    0.2499999999999999    0.4650000000000000 # C25
-  0.2499999999999999    0.7500000000000002    0.9650000000000000 # C26
-  0.7500000000000002    0.2499999999999999    0.9650000000000000 # C27
-  0.7500000000000002    0.7500000000000002    0.4650000000000000 # C28
-  0.0000000000000000    0.2150000000000000    0.0000000000000000 # C29
-  0.0000000000000000    0.7150000000000001    0.4999999999999999 # C30
-  0.4999999999999999    0.2150000000000000    0.4999999999999999 # C31
-  0.4999999999999999    0.7150000000000001    0.0000000000000000 # C32
-  0.0000000000000000    0.0000000000000000    0.2150000000000000 # C33
-  0.0000000000000000    0.5000000000000002    0.7150000000000001 # C34
-  0.4999999999999999    0.0000000000000000    0.7150000000000001 # C35
-  0.4999999999999999    0.4999999999999999    0.2150000000000000 # C36
-  0.0000000000000000   -0.2150000000000000    0.0000000000000000 # C37
-  0.0000000000000000    0.2850000000000002    0.4999999999999999 # C38
-  0.4999999999999999   -0.2150000000000000    0.4999999999999999 # C39
-  0.4999999999999999    0.2849999999999999    0.0000000000000000 # C40
-  0.0000000000000000    0.0000000000000000   -0.2150000000000000 # C41
-  0.0000000000000000    0.4999999999999999    0.2849999999999999 # C42
-  0.4999999999999999    0.0000000000000000    0.2849999999999999 # C43
-  0.4999999999999999    0.4999999999999999   -0.2150000000000000 # C44
-  0.0349999999999999    0.2499999999999999    0.2499999999999999 # C45
-  0.0350000000000002    0.7500000000000002    0.7500000000000002 # C46
-  0.5350000000000001    0.2499999999999999    0.7500000000000002 # C47
-  0.5350000000000001    0.7500000000000002    0.2499999999999999 # C48
-  0.2739999999999999    0.0000000000000000    0.0000000000000000 # N1
-  0.2740000000000001    0.5000000000000002    0.4999999999999999 # N2
-  0.7739999999999998    0.0000000000000000    0.4999999999999999 # N3
-  0.7739999999999998    0.4999999999999999    0.0000000000000000 # N4
-  0.2499999999999999    0.5240000000000001    0.2499999999999999 # N5
-  0.2499999999999999    1.0240000000000000    0.7500000000000002 # N6
-  0.7500000000000002    0.5240000000000001    0.7500000000000002 # N7
-  0.7500000000000002    1.0240000000000000    0.2499999999999999 # N8
- -0.2739999999999999    0.0000000000000000    0.0000000000000000 # N9
- -0.2739999999999999    0.5000000000000002    0.4999999999999999 # N10
-  0.2260000000000000    0.0000000000000000    0.4999999999999999 # N11
-  0.2260000000000000    0.4999999999999999    0.0000000000000000 # N12
-  0.2499999999999999   -0.0239999999999999    0.2499999999999999 # N13
-  0.2499999999999999    0.4760000000000000    0.7500000000000002 # N14
-  0.7500000000000002   -0.0239999999999999    0.7500000000000002 # N15
-  0.7500000000000002    0.4760000000000000    0.2499999999999999 # N16
-  0.5240000000000001    0.2499999999999999    0.2499999999999999 # N17
-  0.5240000000000001    0.7500000000000002    0.7500000000000002 # N18
-  1.0240000000000000    0.2499999999999999    0.7500000000000002 # N19
-  1.0240000000000000    0.7500000000000002    0.2499999999999999 # N20
-  0.2499999999999999    0.2499999999999999   -0.0239999999999999 # N21
-  0.2499999999999999    0.7500000000000002    0.4760000000000000 # N22
-  0.7500000000000002    0.2499999999999999    0.4760000000000000 # N23
-  0.7500000000000002    0.7500000000000002   -0.0239999999999999 # N24
-  0.2499999999999999    0.2499999999999999    0.5240000000000001 # N25
-  0.2499999999999999    0.7500000000000002    1.0240000000000000 # N26
-  0.7500000000000002    0.2500000000000003    1.0240000000000000 # N27
-  0.7500000000000002    0.7500000000000002    0.5240000000000001 # N28
-  0.0000000000000000    0.2739999999999999    0.0000000000000000 # N29
-  0.0000000000000000    0.7740000000000001    0.4999999999999999 # N30
-  0.4999999999999999    0.2740000000000001    0.4999999999999999 # N31
-  0.5000000000000002    0.7739999999999998    0.0000000000000000 # N32
-  0.0000000000000000    0.0000000000000000    0.2739999999999999 # N33
-  0.0000000000000000    0.5000000000000002    0.7739999999999998 # N34
-  0.5000000000000002    0.0000000000000000    0.7739999999999998 # N35
-  0.4999999999999999    0.4999999999999999    0.2739999999999999 # N36
-  0.0000000000000000   -0.2739999999999999    0.0000000000000000 # N37
-  0.0000000000000000    0.2260000000000000    0.4999999999999999 # N38
-  0.4999999999999999   -0.2739999999999999    0.4999999999999999 # N39
-  0.4999999999999999    0.2260000000000000    0.0000000000000000 # N40
-  0.0000000000000000    0.0000000000000000   -0.2739999999999999 # N41
-  0.0000000000000000    0.4999999999999999    0.2260000000000000 # N42
-  0.4999999999999999    0.0000000000000000    0.2260000000000000 # N43
-  0.4999999999999999    0.4999999999999999   -0.2739999999999999 # N44
- -0.0239999999999999    0.2499999999999999    0.2499999999999999 # N45
- -0.0239999999999999    0.7500000000000002    0.7500000000000002 # N46
-  0.4760000000000000    0.2499999999999999    0.7500000000000002 # N47
-  0.4760000000000000    0.7500000000000002    0.2499999999999999 # N48
-  0.1218999999999998    0.1212999999999999   -0.0010000000000001 # Cl1
-  0.1219000000000001    0.6213000000000002    0.4990000000000002 # Cl2
-  0.6219000000000000    0.1212999999999999    0.4990000000000002 # Cl3
-  0.6219000000000000    0.6212999999999999   -0.0010000000000001 # Cl4
-  0.1287000000000000    0.3719000000000001    0.2489999999999998 # Cl5
-  0.1287000000000000    0.8719000000000001    0.7490000000000001 # Cl6
-  0.6287000000000003    0.3719000000000001    0.7490000000000001 # Cl7
-  0.6287000000000003    0.8719000000000001    0.2489999999999998 # Cl8
- -0.1219000000000001   -0.1212999999999999   -0.0010000000000001 # Cl9
- -0.1218999999999998    0.3786999999999999    0.4990000000000002 # Cl10
-  0.3781000000000001   -0.1212999999999999    0.4990000000000002 # Cl11
-  0.3781000000000001    0.3786999999999999   -0.0010000000000001 # Cl12
-  0.3713000000000000    0.1281000000000001    0.2489999999999998 # Cl13
-  0.3713000000000002    0.6281000000000000    0.7490000000000001 # Cl14
-  0.8712999999999997    0.1281000000000001    0.7490000000000001 # Cl15
-  0.8712999999999997    0.6281000000000000    0.2489999999999998 # Cl16
-  0.3719000000000001    0.2510000000000001    0.3713000000000000 # Cl17
-  0.3719000000000001    0.7510000000000000    0.8712999999999997 # Cl18
-  0.8719000000000001    0.2510000000000001    0.8712999999999997 # Cl19
-  0.8719000000000001    0.7510000000000000    0.3713000000000000 # Cl20
-  0.1218999999999998   -0.1212999999999999    0.0010000000000001 # Cl21
-  0.1219000000000001    0.3786999999999999    0.5010000000000000 # Cl22
-  0.6219000000000000   -0.1212999999999999    0.5010000000000000 # Cl23
-  0.6219000000000000    0.3786999999999999    0.0010000000000001 # Cl24
-  0.3719000000000001    0.2489999999999998    0.1287000000000000 # Cl25
-  0.3719000000000001    0.7490000000000001    0.6286999999999999 # Cl26
-  0.8719000000000001    0.2490000000000001    0.6286999999999999 # Cl27
-  0.8719000000000001    0.7490000000000001    0.1287000000000000 # Cl28
-  0.2490000000000001    0.3713000000000000    0.1281000000000001 # Cl29
-  0.2490000000000001    0.8712999999999997    0.6281000000000000 # Cl30
-  0.7490000000000001    0.3713000000000002    0.6281000000000000 # Cl31
-  0.7490000000000001    0.8712999999999997    0.1281000000000001 # Cl32
- -0.1219000000000001    0.1212999999999999    0.0010000000000001 # Cl33
- -0.1218999999999998    0.6213000000000002    0.5010000000000000 # Cl34
-  0.3781000000000001    0.1212999999999999    0.5010000000000000 # Cl35
-  0.3781000000000001    0.6212999999999999    0.0010000000000001 # Cl36
-  0.2510000000000001    0.3713000000000000    0.3719000000000001 # Cl37
-  0.2510000000000001    0.8713000000000002    0.8719000000000001 # Cl38
-  0.7510000000000000    0.3713000000000002    0.8719000000000001 # Cl39
-  0.7510000000000000    0.8712999999999997    0.3719000000000001 # Cl40
- -0.0010000000000001    0.1219000000000001    0.1212999999999999 # Cl41
- -0.0009999999999998    0.6219000000000000    0.6212999999999999 # Cl42
-  0.4990000000000002    0.1219000000000001    0.6212999999999999 # Cl43
-  0.4990000000000002    0.6219000000000000    0.1212999999999999 # Cl44
-  0.1212999999999999   -0.0010000000000001    0.1219000000000001 # Cl45
-  0.1212999999999999    0.4990000000000002    0.6219000000000000 # Cl46
-  0.6212999999999999   -0.0009999999999998    0.6219000000000000 # Cl47
-  0.6212999999999999    0.4990000000000002    0.1219000000000001 # Cl48
- -0.1212999999999999    0.0010000000000001    0.1219000000000001 # Cl49
- -0.1212999999999999    0.5010000000000000    0.6219000000000000 # Cl50
-  0.3786999999999999    0.0010000000000001    0.6219000000000000 # Cl51
-  0.3786999999999999    0.5010000000000000    0.1219000000000001 # Cl52
- -0.0010000000000001   -0.1219000000000001   -0.1212999999999999 # Cl53
- -0.0009999999999998    0.3781000000000001    0.3786999999999999 # Cl54
-  0.4990000000000002   -0.1218999999999998    0.3786999999999999 # Cl55
-  0.4990000000000002    0.3781000000000001   -0.1212999999999999 # Cl56
- -0.1212999999999999   -0.0010000000000001   -0.1219000000000001 # Cl57
- -0.1212999999999999    0.4990000000000002    0.3781000000000001 # Cl58
-  0.3786999999999999   -0.0009999999999998    0.3781000000000001 # Cl59
-  0.3786999999999999    0.4990000000000002   -0.1219000000000001 # Cl60
-  0.0009999999999998   -0.1218999999999998    0.1212999999999999 # Cl61
-  0.0010000000000001    0.3781000000000001    0.6212999999999999 # Cl62
-  0.5010000000000000   -0.1218999999999998    0.6212999999999999 # Cl63
-  0.5010000000000000    0.3781000000000001    0.1212999999999999 # Cl64
-  0.0009999999999998    0.1218999999999998   -0.1212999999999999 # Cl65
-  0.0010000000000001    0.6219000000000000    0.3786999999999999 # Cl66
-  0.5010000000000000    0.1219000000000001    0.3786999999999999 # Cl67
-  0.5010000000000000    0.6219000000000000   -0.1212999999999999 # Cl68
-  0.1212999999999999    0.0010000000000001   -0.1219000000000001 # Cl69
-  0.1212999999999999    0.5010000000000000    0.3781000000000001 # Cl70
-  0.6212999999999999    0.0010000000000001    0.3781000000000001 # Cl71
-  0.6212999999999999    0.5010000000000000   -0.1219000000000001 # Cl72
-  0.3713000000000000    0.3719000000000001    0.2510000000000001 # Cl73
-  0.3713000000000002    0.8719000000000001    0.7510000000000000 # Cl74
-  0.8712999999999997    0.3719000000000001    0.7510000000000000 # Cl75
-  0.8712999999999997    0.8719000000000001    0.2510000000000001 # Cl76
-  0.1287000000000000    0.1281000000000001    0.2510000000000001 # Cl77
-  0.1287000000000000    0.6281000000000000    0.7510000000000000 # Cl78
-  0.6287000000000003    0.1281000000000001    0.7510000000000000 # Cl79
-  0.6286999999999999    0.6281000000000000    0.2510000000000001 # Cl80
-  0.1281000000000001    0.2490000000000001    0.3713000000000000 # Cl81
-  0.1281000000000001    0.7490000000000001    0.8712999999999997 # Cl82
-  0.6281000000000000    0.2490000000000001    0.8712999999999997 # Cl83
-  0.6281000000000000    0.7490000000000001    0.3713000000000000 # Cl84
-  0.1281000000000001    0.2510000000000001    0.1287000000000000 # Cl85
-  0.1281000000000001    0.7510000000000000    0.6286999999999999 # Cl86
-  0.6281000000000000    0.2510000000000001    0.6286999999999999 # Cl87
-  0.6281000000000000    0.7510000000000000    0.1287000000000000 # Cl88
-  0.2490000000000001    0.1287000000000000    0.3719000000000001 # Cl89
-  0.2490000000000001    0.6287000000000003    0.8719000000000001 # Cl90
-  0.7490000000000001    0.1287000000000000    0.8719000000000001 # Cl91
-  0.7490000000000001    0.6286999999999999    0.3719000000000001 # Cl92
-  0.2510000000000001    0.1287000000000000    0.1281000000000001 # Cl93
-  0.2510000000000001    0.6287000000000003    0.6281000000000000 # Cl94
-  0.7510000000000000    0.1287000000000000    0.6281000000000000 # Cl95
-  0.7510000000000000    0.6286999999999999    0.1281000000000001 # Cl96
-  0.4050000000000001    0.1360000000000001    0.0170000000000000 # O1
-  0.4050000000000001    0.6360000000000000    0.5170000000000000 # O2
-  0.9049999999999999    0.1360000000000001    0.5170000000000000 # O3
-  0.9049999999999999    0.6360000000000000    0.0170000000000000 # O4
-  0.1140000000000001    0.6550000000000001    0.2670000000000000 # O5
-  0.1140000000000001    0.1550000000000001    0.7669999999999999 # O6
-  0.6140000000000001    0.6550000000000001    0.7669999999999999 # O7
-  0.6140000000000001    0.1550000000000001    0.2670000000000000 # O8
-  0.5950000000000001    0.8640000000000000    0.0170000000000000 # O9
-  0.5949999999999998    0.3640000000000001    0.5170000000000000 # O10
-  0.0950000000000001    0.8640000000000000    0.5170000000000000 # O11
-  0.0949999999999999    0.3640000000000001    0.0170000000000000 # O12
-  0.3860000000000001    0.8450000000000001    0.2670000000000000 # O13
-  0.3860000000000001    0.3450000000000001    0.7669999999999999 # O14
-  0.8860000000000001    0.8450000000000001    0.7669999999999999 # O15
-  0.8860000000000001    0.3450000000000001    0.2670000000000000 # O16
-  0.6550000000000001    0.2329999999999999    0.3860000000000001 # O17
-  0.6550000000000004    0.7330000000000002    0.8860000000000001 # O18
-  0.1550000000000001    0.2330000000000002    0.8860000000000001 # O19
-  0.1550000000000001    0.7329999999999999    0.3860000000000001 # O20
-  0.4050000000000002    0.8640000000000003    0.9830000000000000 # O21
-  0.4050000000000001    0.3640000000000001    0.4829999999999998 # O22
-  0.9049999999999999    0.8640000000000000    0.4829999999999998 # O23
-  0.9049999999999999    0.3640000000000001    0.9830000000000000 # O24
-  0.6550000000000001    0.2670000000000000    0.1139999999999998 # O25
-  0.6550000000000001    0.7670000000000002    0.6140000000000001 # O26
-  0.1550000000000001    0.2670000000000000    0.6140000000000001 # O27
-  0.1550000000000001    0.7669999999999999    0.1139999999999998 # O28
-  0.2670000000000000    0.3860000000000001    0.8450000000000001 # O29
-  0.2670000000000000    0.8860000000000001    0.3449999999999998 # O30
-  0.7669999999999999    0.3860000000000001    0.3449999999999998 # O31
-  0.7670000000000002    0.8860000000000003    0.8450000000000001 # O32
-  0.5950000000000001    0.1360000000000001    0.9830000000000000 # O33
-  0.5949999999999998    0.6360000000000000    0.4829999999999998 # O34
-  0.0950000000000001    0.1360000000000001    0.4829999999999998 # O35
-  0.0950000000000001    0.6360000000000000    0.9830000000000000 # O36
-  0.2330000000000002    0.3860000000000001    0.6550000000000001 # O37
-  0.2329999999999999    0.8860000000000001    0.1550000000000001 # O38
-  0.7329999999999999    0.3860000000000001    0.1550000000000001 # O39
-  0.7330000000000002    0.8860000000000001    0.6550000000000001 # O40
-  0.0170000000000000    0.4050000000000001    0.1360000000000001 # O41
-  0.0170000000000000    0.9049999999999999    0.6360000000000000 # O42
-  0.5170000000000000    0.4050000000000001    0.6360000000000000 # O43
-  0.5170000000000000    0.9049999999999999    0.1360000000000001 # O44
-  0.1360000000000001    0.0170000000000000    0.4050000000000001 # O45
-  0.1360000000000001    0.5170000000000000    0.9049999999999999 # O46
-  0.6360000000000000    0.0170000000000000    0.9049999999999999 # O47
-  0.6360000000000000    0.5170000000000000    0.4050000000000001 # O48
-  0.8640000000000000    0.9830000000000000    0.4050000000000001 # O49
-  0.8640000000000000    0.4830000000000001    0.9049999999999999 # O50
-  0.3640000000000001    0.9830000000000000    0.9049999999999999 # O51
-  0.3640000000000001    0.4830000000000001    0.4050000000000001 # O52
-  0.0170000000000000    0.5950000000000001    0.8640000000000000 # O53
-  0.0170000000000000    0.0950000000000001    0.3640000000000001 # O54
-  0.5170000000000000    0.5949999999999998    0.3640000000000001 # O55
-  0.5170000000000000    0.0950000000000001    0.8640000000000000 # O56
-  0.8640000000000000    0.0170000000000000    0.5949999999999998 # O57
-  0.8640000000000000    0.5170000000000000    0.0949999999999999 # O58
-  0.3640000000000001    0.0170000000000000    0.0949999999999999 # O59
-  0.3640000000000001    0.5170000000000000    0.5949999999999998 # O60
-  0.9830000000000000    0.5949999999999998    0.1360000000000001 # O61
-  0.9830000000000000    0.0950000000000001    0.6360000000000000 # O62
-  0.4829999999999998    0.5950000000000001    0.6360000000000000 # O63
-  0.4829999999999998    0.0949999999999999    0.1360000000000001 # O64
-  0.9830000000000000    0.4050000000000001    0.8640000000000000 # O65
-  0.9830000000000000    0.9049999999999999    0.3640000000000001 # O66
-  0.4829999999999998    0.4050000000000001    0.3640000000000001 # O67
-  0.4830000000000001    0.9050000000000002    0.8640000000000000 # O68
-  0.1360000000000001    0.9830000000000000    0.5949999999999998 # O69
-  0.1360000000000001    0.4829999999999998    0.0949999999999999 # O70
-  0.6360000000000000    0.9830000000000000    0.0949999999999999 # O71
-  0.6360000000000000    0.4830000000000001    0.5949999999999998 # O72
-  0.3860000000000001    0.6550000000000001    0.2329999999999999 # O73
-  0.3860000000000001    0.1550000000000001    0.7329999999999999 # O74
-  0.8860000000000001    0.6550000000000001    0.7329999999999999 # O75
-  0.8860000000000001    0.1550000000000001    0.2329999999999999 # O76
-  0.1140000000000001    0.8450000000000001    0.2329999999999999 # O77
-  0.1140000000000001    0.3450000000000001    0.7329999999999999 # O78
-  0.6140000000000003    0.8450000000000001    0.7329999999999999 # O79
-  0.6140000000000001    0.3450000000000001    0.2329999999999999 # O80
-  0.8450000000000001    0.2670000000000000    0.3860000000000001 # O81
-  0.8450000000000001    0.7670000000000002    0.8860000000000001 # O82
-  0.3450000000000001    0.2670000000000000    0.8860000000000001 # O83
-  0.3450000000000001    0.7669999999999999    0.3860000000000001 # O84
-  0.8450000000000001    0.2329999999999999    0.1139999999999998 # O85
-  0.8450000000000001    0.7330000000000002    0.6140000000000001 # O86
-  0.3450000000000001    0.2330000000000002    0.6140000000000001 # O87
-  0.3450000000000001    0.7329999999999999    0.1139999999999998 # O88
-  0.2670000000000000    0.1140000000000001    0.6550000000000001 # O89
-  0.2670000000000000    0.6140000000000001    0.1550000000000001 # O90
-  0.7669999999999999    0.1140000000000001    0.1550000000000001 # O91
-  0.7669999999999999    0.6140000000000001    0.6550000000000001 # O92
-  0.2329999999999999    0.1140000000000001    0.8450000000000001 # O93
-  0.2329999999999999    0.6140000000000001    0.3449999999999998 # O94
-  0.7329999999999999    0.1140000000000001    0.3449999999999998 # O95
-  0.7330000000000002    0.6140000000000001    0.8450000000000001 # O96
diff --git a/test/functional/python/data/cubic/POSCAR-210-2 b/test/functional/python/data/cubic/POSCAR-210-2
deleted file mode 100644
index 5017df82c..000000000
--- a/test/functional/python/data/cubic/POSCAR-210-2
+++ /dev/null
@@ -1,615 +0,0 @@
-$cell vectors
-1.0
- 15.6989926129647372    0.0000000000000000    0.0000000000000000
-  0.0000000000000000   15.6989926129647372    0.0000000000000000
-  0.0000000000000000    0.0000000000000000   15.6989926129647372
- 32 192 384
-Direct
-  0.3771000000000001    0.3771000000000001    0.3771000000000001 # Te1
-  0.3771000000000001    0.8771000000000000    0.8770999999999997 # Te2
-  0.8770999999999997    0.3771000000000001    0.8770999999999997 # Te3
-  0.8770999999999997    0.8770999999999997    0.3771000000000001 # Te4
-  0.8728999999999998    0.6271000000000001    0.6270999999999998 # Te5
-  0.8728999999999998    0.1271000000000001    0.1271000000000001 # Te6
-  0.3728999999999998    0.6270999999999998    0.1271000000000001 # Te7
-  0.3728999999999998    0.1271000000000001    0.6270999999999998 # Te8
-  0.6228999999999998    0.6228999999999998    0.3771000000000001 # Te9
-  0.6228999999999998    0.1229000000000002    0.8770999999999997 # Te10
-  0.1229000000000002    0.6229000000000001    0.8770999999999997 # Te11
-  0.1228999999999998    0.1228999999999998    0.3771000000000001 # Te12
-  0.6270999999999998    0.8728999999999998    0.6270999999999998 # Te13
-  0.6270999999999998    0.3728999999999998    0.1271000000000001 # Te14
-  0.1271000000000001    0.8728999999999998    0.1271000000000001 # Te15
-  0.1271000000000001    0.3728999999999998    0.6270999999999998 # Te16
-  0.3771000000000001    0.6229000000000001    0.6228999999999998 # Te17
-  0.3771000000000001    0.1228999999999998    0.1228999999999998 # Te18
-  0.8770999999999997    0.6228999999999998    0.1228999999999998 # Te19
-  0.8770999999999997    0.1229000000000002    0.6228999999999998 # Te20
-  0.6270999999999998    0.6271000000000001    0.8728999999999998 # Te21
-  0.6270999999999998    0.1271000000000001    0.3728999999999998 # Te22
-  0.1271000000000001    0.6270999999999998    0.3728999999999998 # Te23
-  0.1271000000000001    0.1271000000000001    0.8728999999999998 # Te24
-  0.6228999999999998    0.3771000000000001    0.6228999999999998 # Te25
-  0.6228999999999998    0.8770999999999997    0.1228999999999998 # Te26
-  0.1228999999999998    0.3771000000000001    0.1228999999999998 # Te27
-  0.1229000000000002    0.8771000000000000    0.6228999999999998 # Te28
-  0.8728999999999998    0.8728999999999998    0.8728999999999998 # Te29
-  0.8728999999999998    0.3728999999999998    0.3728999999999998 # Te30
-  0.3728999999999998    0.8728999999999998    0.3728999999999998 # Te31
-  0.3728999999999998    0.3729000000000002    0.8728999999999998 # Te32
-  0.4072000000000000    0.3384000000000001    0.2606999999999998 # O1
-  0.3502999999999998    0.4207000000000000    0.4806000000000000 # O2
-  0.4072000000000000    0.8384000000000000    0.7606999999999998 # O3
-  0.3502999999999998    0.9206999999999999    0.9805999999999999 # O4
-  0.9071999999999999    0.3384000000000001    0.7606999999999998 # O5
-  0.8502999999999999    0.4207000000000000    0.9805999999999999 # O6
-  0.9071999999999999    0.8383999999999997    0.2606999999999998 # O7
-  0.8502999999999999    0.9206999999999999    0.4806000000000000 # O8
-  0.9115999999999999    0.6572000000000002    0.5106999999999997 # O9
-  0.8292999999999998    0.6003000000000002    0.7305999999999998 # O10
-  0.9115999999999999    0.1571999999999999    0.0107000000000001 # O11
-  0.8292999999999998    0.1002999999999999    0.2306000000000000 # O12
-  0.4115999999999999    0.6571999999999998    0.0107000000000001 # O13
-  0.3293000000000000    0.6002999999999998    0.2306000000000000 # O14
-  0.4115999999999999    0.1571999999999999    0.5106999999999997 # O15
-  0.3293000000000000    0.1002999999999999    0.7305999999999998 # O16
-  0.5928000000000001    0.6615999999999997    0.2606999999999998 # O17
-  0.6496999999999997    0.5792999999999999    0.4806000000000000 # O18
-  0.5928000000000001    0.1616000000000002    0.7606999999999998 # O19
-  0.6497000000000001    0.0793000000000000    0.9805999999999999 # O20
-  0.0928000000000001    0.6615999999999997    0.7606999999999998 # O21
-  0.1497000000000001    0.5792999999999999    0.9805999999999999 # O22
-  0.0928000000000001    0.1616000000000002    0.2606999999999998 # O23
-  0.1497000000000001    0.0793000000000000    0.4806000000000000 # O24
-  0.5883999999999997    0.8428000000000000    0.5106999999999997 # O25
-  0.6706999999999999    0.8997000000000001    0.7305999999999998 # O26
-  0.5883999999999997    0.3428000000000000    0.0107000000000001 # O27
-  0.6706999999999999    0.3996999999999997    0.2306000000000000 # O28
-  0.0884000000000001    0.8427999999999997    0.0107000000000001 # O29
-  0.1707000000000000    0.8996999999999997    0.2306000000000000 # O30
-  0.0884000000000001    0.3428000000000000    0.5106999999999997 # O31
-  0.1707000000000000    0.3997000000000000    0.7305999999999998 # O32
-  0.6572000000000002    0.9893000000000001    0.5883999999999997 # O33
-  0.6002999999999998    0.7693999999999999    0.6706999999999999 # O34
-  0.6571999999999998    0.4893000000000001    0.0884000000000001 # O35
-  0.6002999999999998    0.2694000000000000    0.1707000000000000 # O36
-  0.1571999999999999    0.9892999999999997    0.0884000000000001 # O37
-  0.1002999999999999    0.7693999999999999    0.1707000000000000 # O38
-  0.1571999999999999    0.4893000000000001    0.5883999999999997 # O39
-  0.1002999999999999    0.2694000000000000    0.6706999999999999 # O40
-  0.4072000000000000    0.6615999999999997    0.7393000000000002 # O41
-  0.3502999999999998    0.5792999999999999    0.5193999999999999 # O42
-  0.4072000000000000    0.1616000000000002    0.2392999999999998 # O43
-  0.3502999999999998    0.0793000000000000    0.0194000000000000 # O44
-  0.9071999999999999    0.6615999999999997    0.2392999999999998 # O45
-  0.8502999999999999    0.5792999999999999    0.0194000000000000 # O46
-  0.9071999999999999    0.1616000000000002    0.7393000000000002 # O47
-  0.8502999999999999    0.0793000000000000    0.5193999999999999 # O48
-  0.6571999999999998    0.5106999999999997    0.9115999999999999 # O49
-  0.6002999999999998    0.7305999999999998    0.8292999999999998 # O50
-  0.6571999999999998    0.0107000000000001    0.4115999999999999 # O51
-  0.6002999999999998    0.2306000000000000    0.3293000000000000 # O52
-  0.1571999999999999    0.5106999999999997    0.4115999999999999 # O53
-  0.1002999999999999    0.7305999999999998    0.3293000000000000 # O54
-  0.1571999999999999    0.0107000000000001    0.9115999999999999 # O55
-  0.1002999999999999    0.2306000000000000    0.8292999999999998 # O56
-  0.5106999999999997    0.5884000000000001    0.8427999999999997 # O57
-  0.7305999999999998    0.6706999999999999    0.8996999999999997 # O58
-  0.5106999999999997    0.0884000000000001    0.3428000000000000 # O59
-  0.7305999999999998    0.1707000000000000    0.3996999999999997 # O60
-  0.0107000000000001    0.5883999999999997    0.3428000000000000 # O61
-  0.2306000000000000    0.6706999999999999    0.3996999999999997 # O62
-  0.0107000000000001    0.0884000000000001    0.8427999999999997 # O63
-  0.2306000000000000    0.1707000000000000    0.8996999999999997 # O64
-  0.5928000000000001    0.3384000000000001    0.7393000000000002 # O65
-  0.6496999999999997    0.4207000000000000    0.5193999999999999 # O66
-  0.5928000000000001    0.8383999999999997    0.2392999999999998 # O67
-  0.6496999999999997    0.9206999999999999    0.0194000000000000 # O68
-  0.0928000000000001    0.3383999999999997    0.2392999999999998 # O69
-  0.1497000000000001    0.4207000000000000    0.0194000000000000 # O70
-  0.0928000000000001    0.8384000000000000    0.7393000000000002 # O71
-  0.1497000000000001    0.9206999999999999    0.5193999999999999 # O72
-  0.9892999999999997    0.5884000000000001    0.6571999999999998 # O73
-  0.7693999999999999    0.6706999999999999    0.6002999999999998 # O74
-  0.9892999999999997    0.0884000000000001    0.1571999999999999 # O75
-  0.7693999999999999    0.1707000000000000    0.1002999999999999 # O76
-  0.4893000000000001    0.5883999999999997    0.1571999999999999 # O77
-  0.2694000000000000    0.6706999999999999    0.1002999999999999 # O78
-  0.4893000000000001    0.0884000000000001    0.6571999999999998 # O79
-  0.2694000000000000    0.1707000000000000    0.6002999999999998 # O80
-  0.2606999999999998    0.4072000000000000    0.3383999999999997 # O81
-  0.4806000000000000    0.3502999999999998    0.4207000000000000 # O82
-  0.2607000000000001    0.9071999999999999    0.8383999999999997 # O83
-  0.4806000000000000    0.8502999999999999    0.9206999999999999 # O84
-  0.7606999999999998    0.4072000000000000    0.8383999999999997 # O85
-  0.9805999999999999    0.3502999999999998    0.9206999999999999 # O86
-  0.7606999999999998    0.9071999999999999    0.3383999999999997 # O87
-  0.9805999999999999    0.8502999999999999    0.4207000000000000 # O88
-  0.3383999999999997    0.2607000000000001    0.4072000000000000 # O89
-  0.4207000000000000    0.4806000000000000    0.3502999999999998 # O90
-  0.3384000000000001    0.7606999999999998    0.9071999999999999 # O91
-  0.4207000000000000    0.9805999999999999    0.8502999999999999 # O92
-  0.8383999999999997    0.2607000000000001    0.9071999999999999 # O93
-  0.9206999999999999    0.4806000000000000    0.8502999999999999 # O94
-  0.8383999999999997    0.7606999999999998    0.4072000000000000 # O95
-  0.9206999999999999    0.9805999999999999    0.3502999999999998 # O96
-  0.6615999999999997    0.7393000000000002    0.4072000000000000 # O97
-  0.5792999999999999    0.5193999999999999    0.3502999999999998 # O98
-  0.6615999999999997    0.2393000000000002    0.9071999999999999 # O99
-  0.5792999999999999    0.0194000000000000    0.8502999999999999 # O100
-  0.1616000000000002    0.7393000000000002    0.9071999999999999 # O101
-  0.0793000000000000    0.5193999999999999    0.8502999999999999 # O102
-  0.1616000000000002    0.2393000000000002    0.4072000000000000 # O103
-  0.0793000000000000    0.0194000000000000    0.3502999999999998 # O104
-  0.2607000000000001    0.5928000000000001    0.6615999999999997 # O105
-  0.4806000000000000    0.6497000000000001    0.5792999999999999 # O106
-  0.2606999999999998    0.0928000000000001    0.1615999999999999 # O107
-  0.4806000000000000    0.1497000000000001    0.0793000000000000 # O108
-  0.7606999999999998    0.5928000000000001    0.1615999999999999 # O109
-  0.9805999999999999    0.6496999999999997    0.0793000000000000 # O110
-  0.7606999999999998    0.0928000000000001    0.6615999999999997 # O111
-  0.9805999999999999    0.1497000000000001    0.5792999999999999 # O112
-  0.6615999999999997    0.2607000000000001    0.5928000000000001 # O113
-  0.5792999999999999    0.4806000000000000    0.6496999999999997 # O114
-  0.6615999999999997    0.7606999999999998    0.0928000000000001 # O115
-  0.5792999999999999    0.9805999999999999    0.1497000000000001 # O116
-  0.1616000000000002    0.2606999999999998    0.0928000000000001 # O117
-  0.0793000000000000    0.4806000000000000    0.1497000000000001 # O118
-  0.1616000000000002    0.7606999999999998    0.5928000000000001 # O119
-  0.0793000000000000    0.9805999999999999    0.6496999999999997 # O120
-  0.7393000000000002    0.5928000000000001    0.3383999999999997 # O121
-  0.5193999999999999    0.6496999999999997    0.4207000000000000 # O122
-  0.7393000000000002    0.0928000000000001    0.8383999999999997 # O123
-  0.5193999999999999    0.1497000000000001    0.9206999999999999 # O124
-  0.2393000000000002    0.5928000000000001    0.8383999999999997 # O125
-  0.0194000000000000    0.6497000000000001    0.9206999999999999 # O126
-  0.2393000000000002    0.0928000000000001    0.3383999999999997 # O127
-  0.0194000000000000    0.1497000000000001    0.4207000000000000 # O128
-  0.7393000000000002    0.4072000000000000    0.6615999999999997 # O129
-  0.5193999999999999    0.3502999999999998    0.5792999999999999 # O130
-  0.7393000000000002    0.9071999999999999    0.1615999999999999 # O131
-  0.5193999999999999    0.8502999999999999    0.0793000000000000 # O132
-  0.2393000000000002    0.4072000000000000    0.1615999999999999 # O133
-  0.0194000000000000    0.3502999999999998    0.0793000000000000 # O134
-  0.2393000000000002    0.9071999999999999    0.6615999999999997 # O135
-  0.0194000000000000    0.8502999999999999    0.5792999999999999 # O136
-  0.3384000000000001    0.7393000000000002    0.5928000000000001 # O137
-  0.4207000000000000    0.5193999999999999    0.6496999999999997 # O138
-  0.3383999999999997    0.2392999999999998    0.0928000000000001 # O139
-  0.4207000000000000    0.0194000000000000    0.1497000000000001 # O140
-  0.8383999999999997    0.7393000000000002    0.0928000000000001 # O141
-  0.9206999999999999    0.5193999999999999    0.1497000000000001 # O142
-  0.8383999999999997    0.2393000000000002    0.5928000000000001 # O143
-  0.9206999999999999    0.0194000000000000    0.6496999999999997 # O144
-  0.5884000000000001    0.6572000000000002    0.9892999999999997 # O145
-  0.6706999999999999    0.6003000000000002    0.7693999999999999 # O146
-  0.5883999999999997    0.1571999999999999    0.4893000000000001 # O147
-  0.6706999999999999    0.1002999999999999    0.2694000000000000 # O148
-  0.0884000000000001    0.6571999999999998    0.4893000000000001 # O149
-  0.1707000000000000    0.6002999999999998    0.2694000000000000 # O150
-  0.0884000000000001    0.1571999999999999    0.9892999999999997 # O151
-  0.1707000000000000    0.1002999999999999    0.7693999999999999 # O152
-  0.9116000000000001    0.8428000000000000    0.9892999999999997 # O153
-  0.8292999999999998    0.8997000000000001    0.7693999999999999 # O154
-  0.9115999999999999    0.3428000000000000    0.4893000000000001 # O155
-  0.8292999999999998    0.3997000000000000    0.2694000000000000 # O156
-  0.4115999999999999    0.8427999999999997    0.4893000000000001 # O157
-  0.3293000000000000    0.8996999999999997    0.2694000000000000 # O158
-  0.4115999999999999    0.3428000000000000    0.9892999999999997 # O159
-  0.3293000000000000    0.3997000000000000    0.7693999999999999 # O160
-  0.8427999999999997    0.5106999999999997    0.5883999999999997 # O161
-  0.8996999999999997    0.7305999999999998    0.6706999999999999 # O162
-  0.8427999999999997    0.0107000000000001    0.0884000000000001 # O163
-  0.8996999999999997    0.2306000000000000    0.1707000000000000 # O164
-  0.3428000000000000    0.5106999999999997    0.0884000000000001 # O165
-  0.3997000000000000    0.7305999999999998    0.1707000000000000 # O166
-  0.3428000000000000    0.0107000000000001    0.5883999999999997 # O167
-  0.3997000000000000    0.2306000000000000    0.6706999999999999 # O168
-  0.8428000000000000    0.9893000000000001    0.9115999999999999 # O169
-  0.8996999999999997    0.7693999999999999    0.8292999999999998 # O170
-  0.8427999999999997    0.4893000000000001    0.4115999999999999 # O171
-  0.8996999999999997    0.2694000000000000    0.3293000000000000 # O172
-  0.3428000000000000    0.9892999999999997    0.4115999999999999 # O173
-  0.3997000000000000    0.7693999999999999    0.3293000000000000 # O174
-  0.3428000000000000    0.4893000000000001    0.9115999999999999 # O175
-  0.3997000000000000    0.2694000000000000    0.8292999999999998 # O176
-  0.5106999999999997    0.9116000000000001    0.6571999999999998 # O177
-  0.7305999999999998    0.8292999999999998    0.6002999999999998 # O178
-  0.5106999999999997    0.4115999999999999    0.1571999999999999 # O179
-  0.7305999999999998    0.3293000000000000    0.1002999999999999 # O180
-  0.0107000000000001    0.9115999999999999    0.1571999999999999 # O181
-  0.2306000000000000    0.8292999999999998    0.1002999999999999 # O182
-  0.0107000000000001    0.4115999999999999    0.6571999999999998 # O183
-  0.2306000000000000    0.3293000000000000    0.6002999999999998 # O184
-  0.9892999999999997    0.9116000000000001    0.8427999999999997 # O185
-  0.7693999999999999    0.8292999999999998    0.8996999999999997 # O186
-  0.9892999999999997    0.4115999999999999    0.3428000000000000 # O187
-  0.7693999999999999    0.3293000000000000    0.3996999999999997 # O188
-  0.4893000000000001    0.9115999999999999    0.3428000000000000 # O189
-  0.2694000000000000    0.8292999999999998    0.3996999999999997 # O190
-  0.4893000000000001    0.4115999999999999    0.8427999999999997 # O191
-  0.2694000000000000    0.3293000000000000    0.8996999999999997 # O192
-  0.4508999999999999    0.3723999999999998    0.2342999999999999 # H1
-  0.4051000000000000    0.2775000000000002    0.2595999999999998 # H2
-  0.3575000000000001    0.4712999999999998    0.5067999999999999 # H3
-  0.3215000000000001    0.3882999999999999    0.5223999999999999 # H4
-  0.4509000000000002    0.8723999999999997    0.7342999999999998 # H5
-  0.4051000000000000    0.7775000000000002    0.7596000000000001 # H6
-  0.3575000000000001    0.9713000000000002    1.0067999999999997 # H7
-  0.3215000000000001    0.8882999999999999    1.0223999999999998 # H8
-  0.9508999999999996    0.3724000000000002    0.7342999999999998 # H9
-  0.9050999999999999    0.2775000000000002    0.7596000000000001 # H10
-  0.8575000000000000    0.4713000000000002    1.0067999999999997 # H11
-  0.8215000000000000    0.3882999999999999    1.0223999999999998 # H12
-  0.9508999999999996    0.8723999999999997    0.2342999999999999 # H13
-  0.9050999999999999    0.7775000000000002    0.2595999999999998 # H14
-  0.8575000000000000    0.9713000000000002    0.5067999999999999 # H15
-  0.8215000000000000    0.8882999999999999    0.5223999999999999 # H16
-  0.8775999999999996    0.7008999999999999    0.4842999999999999 # H17
-  0.9724999999999997    0.6550999999999998    0.5095999999999997 # H18
-  0.7786999999999997    0.6074999999999998    0.7567999999999998 # H19
-  0.8616999999999997    0.5715000000000001    0.7723999999999998 # H20
-  0.8775999999999996    0.2009000000000002   -0.0157000000000001 # H21
-  0.9724999999999997    0.1551000000000000    0.0095999999999998 # H22
-  0.7786999999999997    0.1075000000000001    0.2567999999999999 # H23
-  0.8616999999999997    0.0715000000000001    0.2723999999999999 # H24
-  0.3776000000000001    0.7008999999999999   -0.0157000000000001 # H25
-  0.4724999999999998    0.6550999999999998    0.0095999999999998 # H26
-  0.2786999999999998    0.6074999999999998    0.2567999999999999 # H27
-  0.3617000000000000    0.5715000000000001    0.2723999999999999 # H28
-  0.3776000000000001    0.2009000000000002    0.4842999999999999 # H29
-  0.4724999999999998    0.1551000000000000    0.5095999999999997 # H30
-  0.2786999999999998    0.1075000000000001    0.7567999999999998 # H31
-  0.3617000000000000    0.0715000000000001    0.7723999999999998 # H32
-  0.5490999999999997    0.6275999999999996    0.2342999999999999 # H33
-  0.5948999999999999    0.7224999999999997    0.2595999999999998 # H34
-  0.6424999999999998    0.5286999999999997    0.5067999999999999 # H35
-  0.6784999999999999    0.6116999999999999    0.5223999999999999 # H36
-  0.5490999999999997    0.1276000000000001    0.7342999999999998 # H37
-  0.5948999999999999    0.2225000000000001    0.7596000000000001 # H38
-  0.6425000000000001    0.0287000000000002    1.0067999999999997 # H39
-  0.6784999999999999    0.1117000000000001    1.0223999999999998 # H40
-  0.0491000000000001    0.6276000000000000    0.7342999999999998 # H41
-  0.0949000000000000    0.7225000000000001    0.7596000000000001 # H42
-  0.1425000000000002    0.5287000000000001    1.0067999999999997 # H43
-  0.1784999999999999    0.6116999999999999    1.0223999999999998 # H44
-  0.0491000000000001    0.1276000000000001    0.2342999999999999 # H45
-  0.0949000000000000    0.2225000000000001    0.2595999999999998 # H46
-  0.1424999999999998    0.0287000000000002    0.5067999999999999 # H47
-  0.1784999999999999    0.1117000000000001    0.5223999999999999 # H48
-  0.6223999999999997    0.7990999999999997    0.4842999999999999 # H49
-  0.5275000000000002    0.8448999999999999    0.5095999999999997 # H50
-  0.7212999999999997    0.8925000000000002    0.7567999999999998 # H51
-  0.6382999999999999    0.9284999999999999    0.7723999999999998 # H52
-  0.6223999999999997    0.2990999999999998   -0.0157000000000001 # H53
-  0.5275000000000002    0.3449000000000000    0.0095999999999998 # H54
-  0.7212999999999997    0.3925000000000002    0.2567999999999999 # H55
-  0.6382999999999999    0.4284999999999998    0.2723999999999999 # H56
-  0.1223999999999999    0.7990999999999997   -0.0157000000000001 # H57
-  0.0275000000000002    0.8448999999999999    0.0095999999999998 # H58
-  0.2213000000000002    0.8924999999999998    0.2567999999999999 # H59
-  0.1382999999999999    0.9284999999999999    0.2723999999999999 # H60
-  0.1223999999999999    0.2990999999999998    0.4842999999999999 # H61
-  0.0275000000000002    0.3449000000000000    0.5095999999999997 # H62
-  0.2213000000000002    0.3925000000000002    0.7567999999999998 # H63
-  0.1382999999999999    0.4285000000000002    0.7723999999999998 # H64
-  0.7009000000000001    1.0157000000000000    0.6223999999999997 # H65
-  0.6550999999999998    0.9904000000000002    0.5275000000000002 # H66
-  0.6074999999999998    0.7431999999999996    0.7212999999999997 # H67
-  0.5715000000000001    0.7276000000000000    0.6382999999999999 # H68
-  0.7008999999999999    0.5157000000000000    0.1223999999999999 # H69
-  0.6550999999999998    0.4903999999999998    0.0274999999999999 # H70
-  0.6074999999999998    0.2432000000000001    0.2212999999999998 # H71
-  0.5715000000000001    0.2276000000000000    0.1382999999999999 # H72
-  0.2009000000000002    1.0157000000000000    0.1223999999999999 # H73
-  0.1551000000000000    0.9903999999999998    0.0274999999999999 # H74
-  0.1075000000000001    0.7431999999999996    0.2212999999999998 # H75
-  0.0715000000000001    0.7276000000000000    0.1382999999999999 # H76
-  0.2009000000000002    0.5157000000000000    0.6223999999999997 # H77
-  0.1551000000000000    0.4903999999999998    0.5275000000000002 # H78
-  0.1075000000000001    0.2432000000000001    0.7212999999999997 # H79
-  0.0715000000000001    0.2276000000000000    0.6382999999999999 # H80
-  0.4509000000000002    0.6276000000000000    0.7656999999999999 # H81
-  0.4051000000000000    0.7225000000000001    0.7403999999999997 # H82
-  0.3575000000000001    0.5286999999999997    0.4931999999999997 # H83
-  0.3215000000000001    0.6116999999999996    0.4776000000000001 # H84
-  0.4508999999999999    0.1276000000000001    0.2657000000000000 # H85
-  0.4051000000000000    0.2225000000000001    0.2403999999999998 # H86
-  0.3574999999999998    0.0286999999999998   -0.0067999999999999 # H87
-  0.3215000000000001    0.1117000000000001   -0.0223999999999999 # H88
-  0.9508999999999996    0.6275999999999996    0.2657000000000000 # H89
-  0.9050999999999999    0.7224999999999997    0.2403999999999998 # H90
-  0.8574999999999997    0.5286999999999997   -0.0067999999999999 # H91
-  0.8215000000000000    0.6116999999999996   -0.0223999999999999 # H92
-  0.9508999999999996    0.1276000000000001    0.7656999999999999 # H93
-  0.9050999999999999    0.2225000000000001    0.7403999999999997 # H94
-  0.8574999999999997    0.0287000000000002    0.4931999999999997 # H95
-  0.8215000000000000    0.1117000000000001    0.4776000000000001 # H96
-  0.7008999999999999    0.4842999999999999    0.8775999999999996 # H97
-  0.6550999999999998    0.5096000000000002    0.9724999999999997 # H98
-  0.6074999999999998    0.7568000000000001    0.7786999999999997 # H99
-  0.5715000000000001    0.7723999999999998    0.8616999999999997 # H100
-  0.7008999999999999   -0.0157000000000001    0.3775999999999997 # H101
-  0.6550999999999998    0.0096000000000002    0.4724999999999998 # H102
-  0.6074999999999998    0.2568000000000002    0.2786999999999998 # H103
-  0.5715000000000001    0.2723999999999999    0.3617000000000000 # H104
-  0.2009000000000002    0.4842999999999999    0.3775999999999997 # H105
-  0.1551000000000000    0.5095999999999997    0.4724999999999998 # H106
-  0.1075000000000001    0.7567999999999998    0.2786999999999998 # H107
-  0.0715000000000001    0.7723999999999998    0.3617000000000000 # H108
-  0.2009000000000002   -0.0157000000000001    0.8775999999999996 # H109
-  0.1551000000000000    0.0096000000000002    0.9724999999999997 # H110
-  0.1075000000000001    0.2568000000000002    0.7786999999999997 # H111
-  0.0715000000000001    0.2723999999999999    0.8616999999999997 # H112
-  0.4842999999999999    0.6224000000000001    0.7990999999999997 # H113
-  0.5095999999999997    0.5275000000000002    0.8448999999999999 # H114
-  0.7567999999999998    0.7213000000000001    0.8924999999999998 # H115
-  0.7723999999999998    0.6382999999999999    0.9284999999999999 # H116
-  0.4842999999999999    0.1223999999999999    0.2990999999999998 # H117
-  0.5095999999999997    0.0275000000000002    0.3449000000000000 # H118
-  0.7567999999999998    0.2213000000000002    0.3925000000000002 # H119
-  0.7723999999999998    0.1382999999999999    0.4284999999999998 # H120
- -0.0157000000000001    0.6223999999999997    0.2990999999999998 # H121
-  0.0096000000000002    0.5275000000000002    0.3449000000000000 # H122
-  0.2568000000000002    0.7212999999999997    0.3925000000000002 # H123
-  0.2723999999999999    0.6382999999999999    0.4284999999999998 # H124
- -0.0157000000000001    0.1224000000000002    0.7990999999999997 # H125
-  0.0096000000000002    0.0275000000000002    0.8448999999999999 # H126
-  0.2568000000000002    0.2213000000000002    0.8924999999999998 # H127
-  0.2723999999999999    0.1382999999999999    0.9284999999999999 # H128
-  0.5490999999999997    0.3724000000000002    0.7656999999999999 # H129
-  0.5948999999999999    0.2775000000000002    0.7403999999999997 # H130
-  0.6424999999999998    0.4712999999999998    0.4931999999999997 # H131
-  0.6784999999999999    0.3882999999999999    0.4776000000000001 # H132
-  0.5490999999999997    0.8723999999999997    0.2657000000000000 # H133
-  0.5948999999999999    0.7775000000000002    0.2403999999999998 # H134
-  0.6425000000000001    0.9713000000000002   -0.0067999999999999 # H135
-  0.6784999999999999    0.8882999999999999   -0.0223999999999999 # H136
-  0.0491000000000001    0.3724000000000002    0.2657000000000000 # H137
-  0.0949000000000000    0.2775000000000002    0.2403999999999998 # H138
-  0.1424999999999998    0.4712999999999998   -0.0067999999999999 # H139
-  0.1784999999999999    0.3882999999999999   -0.0223999999999999 # H140
-  0.0491000000000001    0.8723999999999997    0.7656999999999999 # H141
-  0.0949000000000000    0.7775000000000002    0.7403999999999997 # H142
-  0.1425000000000002    0.9713000000000002    0.4931999999999997 # H143
-  0.1784999999999999    0.8882999999999999    0.4776000000000001 # H144
-  1.0157000000000000    0.6224000000000001    0.7008999999999999 # H145
-  0.9903999999999998    0.5275000000000002    0.6550999999999998 # H146
-  0.7431999999999996    0.7213000000000001    0.6074999999999998 # H147
-  0.7276000000000000    0.6382999999999999    0.5715000000000001 # H148
-  1.0157000000000000    0.1223999999999999    0.2009000000000002 # H149
-  0.9903999999999998    0.0275000000000002    0.1551000000000000 # H150
-  0.7431999999999996    0.2212999999999998    0.1075000000000001 # H151
-  0.7276000000000000    0.1382999999999999    0.0715000000000001 # H152
-  0.5157000000000000    0.6223999999999997    0.2009000000000002 # H153
-  0.4903999999999998    0.5275000000000002    0.1551000000000000 # H154
-  0.2432000000000001    0.7212999999999997    0.1075000000000001 # H155
-  0.2276000000000000    0.6382999999999999    0.0715000000000001 # H156
-  0.5157000000000000    0.1224000000000002    0.7008999999999999 # H157
-  0.4903999999999998    0.0275000000000002    0.6550999999999998 # H158
-  0.2432000000000001    0.2213000000000002    0.6074999999999998 # H159
-  0.2276000000000000    0.1382999999999999    0.5715000000000001 # H160
-  0.2342999999999999    0.4509000000000002    0.3723999999999998 # H161
-  0.2595999999999998    0.4051000000000000    0.2775000000000002 # H162
-  0.5068000000000001    0.3575000000000001    0.4712999999999998 # H163
-  0.5223999999999999    0.3215000000000001    0.3882999999999999 # H164
-  0.2342999999999999    0.9509000000000000    0.8723999999999997 # H165
-  0.2596000000000001    0.9050999999999999    0.7775000000000002 # H166
-  0.5068000000000001    0.8575000000000000    0.9713000000000002 # H167
-  0.5223999999999999    0.8215000000000000    0.8882999999999999 # H168
-  0.7342999999999998    0.4509000000000002    0.8723999999999997 # H169
-  0.7596000000000001    0.4051000000000000    0.7775000000000002 # H170
-  1.0068000000000001    0.3575000000000001    0.9713000000000002 # H171
-  1.0223999999999998    0.3215000000000001    0.8882999999999999 # H172
-  0.7342999999999998    0.9508999999999996    0.3723999999999998 # H173
-  0.7596000000000001    0.9050999999999999    0.2775000000000002 # H174
-  1.0067999999999997    0.8574999999999997    0.4712999999999998 # H175
-  1.0223999999999998    0.8215000000000000    0.3882999999999999 # H176
-  0.3723999999999998    0.2342999999999999    0.4508999999999999 # H177
-  0.2775000000000002    0.2596000000000001    0.4051000000000000 # H178
-  0.4712999999999998    0.5068000000000001    0.3574999999999998 # H179
-  0.3882999999999999    0.5223999999999999    0.3215000000000001 # H180
-  0.3724000000000002    0.7342999999999998    0.9508999999999996 # H181
-  0.2775000000000002    0.7596000000000001    0.9050999999999999 # H182
-  0.4713000000000002    1.0068000000000001    0.8574999999999997 # H183
-  0.3882999999999999    1.0223999999999998    0.8215000000000000 # H184
-  0.8723999999999997    0.2342999999999999    0.9508999999999996 # H185
-  0.7775000000000002    0.2596000000000001    0.9050999999999999 # H186
-  0.9713000000000002    0.5068000000000001    0.8574999999999997 # H187
-  0.8882999999999999    0.5223999999999999    0.8215000000000000 # H188
-  0.8723999999999997    0.7342999999999998    0.4508999999999999 # H189
-  0.7775000000000002    0.7596000000000001    0.4051000000000000 # H190
-  0.9713000000000002    1.0067999999999997    0.3574999999999998 # H191
-  0.8882999999999999    1.0223999999999998    0.3215000000000001 # H192
-  0.6275999999999996    0.7656999999999999    0.4508999999999999 # H193
-  0.7224999999999997    0.7403999999999997    0.4051000000000000 # H194
-  0.5286999999999997    0.4932000000000001    0.3574999999999998 # H195
-  0.6116999999999996    0.4776000000000001    0.3215000000000001 # H196
-  0.6276000000000000    0.2657000000000000    0.9508999999999996 # H197
-  0.7224999999999997    0.2404000000000001    0.9050999999999999 # H198
-  0.5286999999999997   -0.0067999999999999    0.8574999999999997 # H199
-  0.6116999999999996   -0.0223999999999999    0.8215000000000000 # H200
-  0.1276000000000001    0.7656999999999999    0.9508999999999996 # H201
-  0.2225000000000001    0.7404000000000001    0.9050999999999999 # H202
-  0.0287000000000002    0.4932000000000001    0.8574999999999997 # H203
-  0.1117000000000001    0.4776000000000001    0.8215000000000000 # H204
-  0.1276000000000001    0.2657000000000000    0.4508999999999999 # H205
-  0.2225000000000001    0.2404000000000001    0.4051000000000000 # H206
-  0.0287000000000002   -0.0067999999999999    0.3574999999999998 # H207
-  0.1117000000000001   -0.0223999999999999    0.3215000000000001 # H208
-  0.2342999999999999    0.5491000000000001    0.6275999999999996 # H209
-  0.2596000000000001    0.5948999999999999    0.7224999999999997 # H210
-  0.5068000000000001    0.6425000000000001    0.5286999999999997 # H211
-  0.5223999999999999    0.6784999999999999    0.6116999999999996 # H212
-  0.2342999999999999    0.0490999999999998    0.1276000000000001 # H213
-  0.2595999999999998    0.0949000000000000    0.2224999999999998 # H214
-  0.5067999999999999    0.1424999999999998    0.0286999999999998 # H215
-  0.5223999999999999    0.1784999999999999    0.1117000000000001 # H216
-  0.7342999999999998    0.5490999999999997    0.1276000000000001 # H217
-  0.7596000000000001    0.5948999999999999    0.2224999999999998 # H218
-  1.0067999999999997    0.6424999999999998    0.0286999999999998 # H219
-  1.0223999999999998    0.6784999999999999    0.1117000000000001 # H220
-  0.7342999999999998    0.0491000000000001    0.6275999999999996 # H221
-  0.7596000000000001    0.0949000000000000    0.7224999999999997 # H222
-  1.0067999999999997    0.1425000000000002    0.5286999999999997 # H223
-  1.0223999999999998    0.1784999999999999    0.6116999999999996 # H224
-  0.6275999999999996    0.2342999999999999    0.5490999999999997 # H225
-  0.7224999999999997    0.2596000000000001    0.5948999999999999 # H226
-  0.5286999999999997    0.5068000000000001    0.6424999999999998 # H227
-  0.6116999999999996    0.5223999999999999    0.6784999999999999 # H228
-  0.6275999999999996    0.7342999999999998    0.0490999999999998 # H229
-  0.7224999999999997    0.7596000000000001    0.0949000000000000 # H230
-  0.5287000000000001    1.0067999999999997    0.1424999999999998 # H231
-  0.6116999999999999    1.0223999999999998    0.1784999999999999 # H232
-  0.1276000000000001    0.2342999999999999    0.0490999999999998 # H233
-  0.2225000000000001    0.2595999999999998    0.0949000000000000 # H234
-  0.0287000000000002    0.5067999999999999    0.1424999999999998 # H235
-  0.1117000000000001    0.5223999999999999    0.1784999999999999 # H236
-  0.1276000000000001    0.7342999999999998    0.5490999999999997 # H237
-  0.2225000000000001    0.7596000000000001    0.5948999999999999 # H238
-  0.0287000000000002    1.0068000000000001    0.6424999999999998 # H239
-  0.1117000000000001    1.0223999999999998    0.6784999999999999 # H240
-  0.7656999999999999    0.5490999999999997    0.3723999999999998 # H241
-  0.7403999999999997    0.5948999999999999    0.2775000000000002 # H242
-  0.4932000000000001    0.6424999999999998    0.4712999999999998 # H243
-  0.4776000000000001    0.6784999999999999    0.3882999999999999 # H244
-  0.7656999999999999    0.0491000000000001    0.8723999999999997 # H245
-  0.7403999999999997    0.0949000000000000    0.7775000000000002 # H246
-  0.4932000000000001    0.1425000000000002    0.9713000000000002 # H247
-  0.4776000000000001    0.1784999999999999    0.8882999999999999 # H248
-  0.2657000000000000    0.5491000000000001    0.8723999999999997 # H249
-  0.2404000000000001    0.5948999999999999    0.7775000000000002 # H250
- -0.0067999999999999    0.6425000000000001    0.9713000000000002 # H251
- -0.0223999999999999    0.6784999999999999    0.8882999999999999 # H252
-  0.2657000000000000    0.0491000000000001    0.3723999999999998 # H253
-  0.2404000000000001    0.0949000000000000    0.2775000000000002 # H254
- -0.0067999999999999    0.1425000000000002    0.4712999999999998 # H255
- -0.0223999999999999    0.1784999999999999    0.3882999999999999 # H256
-  0.7656999999999999    0.4509000000000002    0.6275999999999996 # H257
-  0.7403999999999997    0.4051000000000000    0.7224999999999997 # H258
-  0.4932000000000001    0.3575000000000001    0.5286999999999997 # H259
-  0.4776000000000001    0.3215000000000001    0.6116999999999996 # H260
-  0.7656999999999999    0.9508999999999996    0.1276000000000001 # H261
-  0.7403999999999997    0.9050999999999999    0.2224999999999998 # H262
-  0.4932000000000001    0.8574999999999997    0.0286999999999998 # H263
-  0.4776000000000001    0.8215000000000000    0.1117000000000001 # H264
-  0.2657000000000000    0.4508999999999999    0.1276000000000001 # H265
-  0.2404000000000001    0.4051000000000000    0.2224999999999998 # H266
- -0.0067999999999999    0.3574999999999998    0.0286999999999998 # H267
- -0.0223999999999999    0.3215000000000001    0.1117000000000001 # H268
-  0.2657000000000000    0.9509000000000000    0.6275999999999996 # H269
-  0.2404000000000001    0.9050999999999999    0.7224999999999997 # H270
- -0.0067999999999999    0.8575000000000000    0.5286999999999997 # H271
- -0.0223999999999999    0.8215000000000000    0.6116999999999996 # H272
-  0.3724000000000002    0.7656999999999999    0.5490999999999997 # H273
-  0.2775000000000002    0.7404000000000001    0.5948999999999999 # H274
-  0.4713000000000002    0.4932000000000001    0.6424999999999998 # H275
-  0.3882999999999999    0.4776000000000001    0.6784999999999999 # H276
-  0.3723999999999998    0.2657000000000000    0.0490999999999998 # H277
-  0.2775000000000002    0.2403999999999998    0.0949000000000000 # H278
-  0.4712999999999998   -0.0067999999999999    0.1424999999999998 # H279
-  0.3882999999999999   -0.0223999999999999    0.1784999999999999 # H280
-  0.8723999999999997    0.7656999999999999    0.0490999999999998 # H281
-  0.7775000000000002    0.7403999999999997    0.0949000000000000 # H282
-  0.9713000000000002    0.4931999999999997    0.1424999999999998 # H283
-  0.8882999999999999    0.4776000000000001    0.1784999999999999 # H284
-  0.8723999999999997    0.2657000000000000    0.5490999999999997 # H285
-  0.7775000000000002    0.2404000000000001    0.5948999999999999 # H286
-  0.9713000000000002   -0.0067999999999999    0.6424999999999998 # H287
-  0.8882999999999999   -0.0223999999999999    0.6784999999999999 # H288
-  0.6224000000000001    0.7009000000000001    1.0157000000000000 # H289
-  0.5275000000000002    0.6550999999999998    0.9903999999999998 # H290
-  0.7212999999999997    0.6074999999999998    0.7431999999999996 # H291
-  0.6382999999999999    0.5715000000000001    0.7276000000000000 # H292
-  0.6223999999999997    0.2009000000000002    0.5157000000000000 # H293
-  0.5275000000000002    0.1551000000000000    0.4903999999999998 # H294
-  0.7212999999999997    0.1075000000000001    0.2432000000000001 # H295
-  0.6382999999999999    0.0715000000000001    0.2276000000000000 # H296
-  0.1224000000000002    0.7009000000000001    0.5157000000000000 # H297
-  0.0275000000000002    0.6550999999999998    0.4903999999999998 # H298
-  0.2213000000000002    0.6074999999999998    0.2432000000000001 # H299
-  0.1382999999999999    0.5715000000000001    0.2276000000000000 # H300
-  0.1224000000000002    0.2009000000000002    1.0157000000000000 # H301
-  0.0275000000000002    0.1551000000000000    0.9903999999999998 # H302
-  0.2213000000000002    0.1075000000000001    0.7431999999999996 # H303
-  0.1382999999999999    0.0715000000000001    0.7276000000000000 # H304
-  0.8775999999999999    0.7991000000000000    1.0157000000000000 # H305
-  0.9724999999999999    0.8448999999999999    0.9903999999999998 # H306
-  0.7786999999999997    0.8925000000000002    0.7431999999999996 # H307
-  0.8617000000000000    0.9284999999999999    0.7276000000000000 # H308
-  0.8775999999999996    0.2990999999999998    0.5157000000000000 # H309
-  0.9724999999999997    0.3449000000000000    0.4903999999999998 # H310
-  0.7786999999999997    0.3925000000000002    0.2432000000000001 # H311
-  0.8616999999999997    0.4284999999999998    0.2276000000000000 # H312
-  0.3776000000000001    0.7991000000000000    0.5157000000000000 # H313
-  0.4725000000000001    0.8448999999999999    0.4903999999999998 # H314
-  0.2786999999999998    0.8924999999999998    0.2432000000000001 # H315
-  0.3617000000000000    0.9284999999999999    0.2276000000000000 # H316
-  0.3776000000000001    0.2991000000000001    1.0157000000000000 # H317
-  0.4724999999999998    0.3449000000000000    0.9903999999999998 # H318
-  0.2786999999999998    0.3925000000000002    0.7431999999999996 # H319
-  0.3617000000000000    0.4284999999999998    0.7276000000000000 # H320
-  0.7990999999999997    0.4842999999999999    0.6223999999999997 # H321
-  0.8448999999999999    0.5096000000000002    0.5275000000000002 # H322
-  0.8924999999999998    0.7568000000000001    0.7212999999999997 # H323
-  0.9284999999999999    0.7723999999999998    0.6382999999999999 # H324
-  0.7990999999999997   -0.0157000000000001    0.1223999999999999 # H325
-  0.8448999999999999    0.0096000000000002    0.0274999999999999 # H326
-  0.8924999999999998    0.2567999999999999    0.2212999999999998 # H327
-  0.9284999999999999    0.2723999999999999    0.1382999999999999 # H328
-  0.2990999999999998    0.4842999999999999    0.1223999999999999 # H329
-  0.3449000000000000    0.5095999999999997    0.0274999999999999 # H330
-  0.3925000000000002    0.7567999999999998    0.2212999999999998 # H331
-  0.4284999999999998    0.7723999999999998    0.1382999999999999 # H332
-  0.2990999999999998   -0.0157000000000001    0.6223999999999997 # H333
-  0.3449000000000000    0.0096000000000002    0.5275000000000002 # H334
-  0.3925000000000002    0.2568000000000002    0.7212999999999997 # H335
-  0.4284999999999998    0.2723999999999999    0.6382999999999999 # H336
-  0.7991000000000000    1.0157000000000000    0.8775999999999996 # H337
-  0.8448999999999999    0.9904000000000002    0.9724999999999997 # H338
-  0.8924999999999998    0.7431999999999996    0.7786999999999997 # H339
-  0.9284999999999999    0.7276000000000000    0.8616999999999997 # H340
-  0.7990999999999997    0.5157000000000000    0.3775999999999997 # H341
-  0.8448999999999999    0.4903999999999998    0.4724999999999998 # H342
-  0.8924999999999998    0.2432000000000001    0.2786999999999998 # H343
-  0.9284999999999999    0.2276000000000000    0.3617000000000000 # H344
-  0.2990999999999998    1.0157000000000000    0.3775999999999997 # H345
-  0.3449000000000000    0.9903999999999998    0.4724999999999998 # H346
-  0.3925000000000002    0.7431999999999996    0.2786999999999998 # H347
-  0.4284999999999998    0.7276000000000000    0.3617000000000000 # H348
-  0.2991000000000001    0.5157000000000000    0.8775999999999996 # H349
-  0.3449000000000000    0.4904000000000001    0.9724999999999997 # H350
-  0.3925000000000002    0.2432000000000001    0.7786999999999997 # H351
-  0.4284999999999998    0.2276000000000000    0.8616999999999997 # H352
-  0.4842999999999999    0.8775999999999999    0.7008999999999999 # H353
-  0.5096000000000002    0.9724999999999999    0.6550999999999998 # H354
-  0.7567999999999998    0.7786999999999997    0.6074999999999998 # H355
-  0.7723999999999998    0.8617000000000000    0.5715000000000001 # H356
-  0.4842999999999999    0.3775999999999997    0.2009000000000002 # H357
-  0.5095999999999997    0.4724999999999998    0.1551000000000000 # H358
-  0.7567999999999998    0.2786999999999998    0.1075000000000001 # H359
-  0.7723999999999998    0.3617000000000000    0.0715000000000001 # H360
- -0.0157000000000001    0.8775999999999996    0.2009000000000002 # H361
-  0.0096000000000002    0.9724999999999997    0.1551000000000000 # H362
-  0.2568000000000002    0.7786999999999997    0.1075000000000001 # H363
-  0.2723999999999999    0.8616999999999997    0.0715000000000001 # H364
- -0.0157000000000001    0.3776000000000001    0.7008999999999999 # H365
-  0.0096000000000002    0.4724999999999998    0.6550999999999998 # H366
-  0.2568000000000002    0.2786999999999998    0.6074999999999998 # H367
-  0.2723999999999999    0.3617000000000000    0.5715000000000001 # H368
-  1.0157000000000000    0.8775999999999999    0.7990999999999997 # H369
-  0.9904000000000002    0.9724999999999999    0.8448999999999999 # H370
-  0.7431999999999996    0.7786999999999997    0.8924999999999998 # H371
-  0.7276000000000000    0.8617000000000000    0.9284999999999999 # H372
-  1.0157000000000000    0.3776000000000001    0.2990999999999998 # H373
-  0.9903999999999998    0.4724999999999998    0.3449000000000000 # H374
-  0.7431999999999996    0.2786999999999998    0.3925000000000002 # H375
-  0.7276000000000000    0.3617000000000000    0.4284999999999998 # H376
-  0.5157000000000000    0.8775999999999996    0.2990999999999998 # H377
-  0.4903999999999998    0.9724999999999997    0.3449000000000000 # H378
-  0.2432000000000001    0.7786999999999997    0.3925000000000002 # H379
-  0.2276000000000000    0.8616999999999997    0.4284999999999998 # H380
-  0.5157000000000000    0.3776000000000001    0.7990999999999997 # H381
-  0.4904000000000001    0.4725000000000001    0.8448999999999999 # H382
-  0.2432000000000001    0.2787000000000001    0.8924999999999998 # H383
-  0.2276000000000000    0.3617000000000000    0.9284999999999999 # H384
diff --git a/test/functional/python/data/cubic/POSCAR-211 b/test/functional/python/data/cubic/POSCAR-211
deleted file mode 100644
index f10113765..000000000
--- a/test/functional/python/data/cubic/POSCAR-211
+++ /dev/null
@@ -1,79 +0,0 @@
-POSCAR generated by cell class
-1.0
-  9.6887954410148893    0.0000000000000000    0.0000000000000000
-  0.0000000000000000    9.6887954410148893    0.0000000000000000
-  0.0000000000000000    0.0000000000000000    9.6887954410148893
- 24 48
-Direct
-  0.7500000000000000    0.8823479083333333    0.6176437500000000 # 11
-  0.2500000000000000    0.3823479083333334    0.1176437500000000 # 12
-  0.1176500000000000    0.7499979083333334    0.6176437500000000 # 13
-  0.6176500000000000    0.2499979083333334    0.1176437500000000 # 14
-  0.2500000000000000    0.1176479083333333    0.6176437500000000 # 15
-  0.7500000000000000    0.6176479083333334    0.1176437500000000 # 16
-  0.8823500000000000    0.2499979083333334    0.6176437500000000 # 17
-  0.3823500000000001    0.7499979083333334    0.1176437500000000 # 18
-  0.7500000000000000    0.3823479083333334    0.8823437500000000 # 19
-  0.2500000000000000    0.8823479083333333    0.3823437500000000 # 110
-  0.7500000000000000    0.1176479083333333    0.3823437500000000 # 111
-  0.2500000000000000    0.6176479083333334    0.8823437500000000 # 112
-  0.6176500000000000    0.8823479083333333    0.2499937500000000 # 113
-  0.1176500000000000    0.3823479083333334    0.7499937500000000 # 114
-  0.3823500000000001    0.8823479083333333    0.7499937500000000 # 115
-  0.8823500000000000    0.3823479083333334    0.2499937500000000 # 116
-  0.6176500000000000    0.7499979083333334    0.8823437500000000 # 117
-  0.1176500000000000    0.2499979083333334    0.3823437500000000 # 118
-  0.8823500000000000    0.6176479083333334    0.7499937500000000 # 119
-  0.3823500000000001    0.1176479083333333    0.2499937500000000 # 120
-  0.1176500000000000    0.6176479083333334    0.2499937500000000 # 121
-  0.6176500000000000    0.1176479083333333    0.7499937500000000 # 122
-  0.3823500000000001    0.2499979083333334    0.8823437500000000 # 123
-  0.8823500000000000    0.7499979083333334    0.3823437500000000 # 124
-  0.3733000000000001    0.3732979083333333    0.9999937500000000 # 21
-  0.3413500000000000    0.2499979083333334    0.1586437500000000 # 22
-  0.8733000000000000    0.8732979083333333    0.4999937500000000 # 23
-  0.8413500000000000    0.7499979083333334    0.6586437500000000 # 24
-  0.6267000000000000    0.3732979083333333    0.9999937500000000 # 25
-  0.7500000000000000    0.3413479083333334    0.1586437500000000 # 26
-  0.1267000000000000    0.8732979083333333    0.4999937500000000 # 27
-  0.2500000000000000    0.8413479083333334    0.6586437500000000 # 28
-  0.6267000000000000    0.6266979083333334    0.9999937500000000 # 29
-  0.6586500000000000    0.7499979083333334    0.1586437500000000 # 210
-  0.1267000000000000    0.1266979083333333    0.4999937500000000 # 211
-  0.1586500000000000    0.2499979083333334    0.6586437500000000 # 212
-  0.3733000000000001    0.6266979083333334    0.9999937500000000 # 213
-  0.2500000000000000    0.6586479083333333    0.1586437500000000 # 214
-  0.8733000000000000    0.1266979083333333    0.4999937500000000 # 215
-  0.7500000000000000    0.1586479083333333    0.6586437500000000 # 216
-  0.3733000000000001    0.9999979083333334    0.3732937500000000 # 217
-  0.3413500000000000    0.8413479083333334    0.2499937500000000 # 218
-  0.8733000000000000    0.4999979083333334    0.8732937500000000 # 219
-  0.8413500000000000    0.3413479083333334    0.7499937500000000 # 220
-  0.3413500000000000    0.7499979083333334    0.8413437500000001 # 221
-  0.8413500000000000    0.2499979083333334    0.3413437500000000 # 222
-  0.3733000000000001    0.9999979083333334    0.6266937500000000 # 223
-  0.3413500000000000    0.1586479083333333    0.7499937500000000 # 224
-  0.8733000000000000    0.4999979083333334    0.1266937500000000 # 225
-  0.8413500000000000    0.6586479083333333    0.2499937500000000 # 226
-  0.0000000000000000    0.3732979083333333    0.6266937500000000 # 227
-  0.5000000000000000    0.8732979083333333    0.1266937500000000 # 228
-  0.6586500000000000    0.2499979083333334    0.8413437500000001 # 229
-  0.1586500000000000    0.7499979083333334    0.3413437500000000 # 230
-  0.0000000000000000    0.3732979083333333    0.3732937500000000 # 231
-  0.5000000000000000    0.8732979083333333    0.8732937500000000 # 232
-  0.1586500000000000    0.3413479083333334    0.2499937500000000 # 233
-  0.6586500000000000    0.8413479083333334    0.7499937500000000 # 234
-  0.2500000000000000    0.1586479083333333    0.3413437500000000 # 235
-  0.7500000000000000    0.6586479083333333    0.8413437500000001 # 236
-  0.6267000000000000    0.9999979083333334    0.3732937500000000 # 237
-  0.7500000000000000    0.8413479083333334    0.3413437500000000 # 238
-  0.1267000000000000    0.4999979083333334    0.8732937500000000 # 239
-  0.2500000000000000    0.3413479083333334    0.8413437500000001 # 240
-  0.0000000000000000    0.6266979083333334    0.6266937500000000 # 241
-  0.1586500000000000    0.6586479083333333    0.7499937500000000 # 242
-  0.5000000000000000    0.1266979083333333    0.1266937500000000 # 243
-  0.6586500000000000    0.1586479083333333    0.2499937500000000 # 244
-  0.6267000000000000    0.9999979083333334    0.6266937500000000 # 245
-  0.1267000000000000    0.4999979083333334    0.1266937500000000 # 246
-  0.0000000000000000    0.6266979083333334    0.3732937500000000 # 247
-  0.5000000000000000    0.1266979083333333    0.8732937500000000 # 248
diff --git a/test/functional/python/data/cubic/POSCAR-212 b/test/functional/python/data/cubic/POSCAR-212
deleted file mode 100644
index a15a87728..000000000
--- a/test/functional/python/data/cubic/POSCAR-212
+++ /dev/null
@@ -1,19 +0,0 @@
-$cell vectors
-1.0
-  6.7149968403120077    0.0000000000000000    0.0000000000000000
-  0.0000000000000000    6.7149968403120077    0.0000000000000000
-  0.0000000000000000    0.0000000000000000    6.7149968403120077
- 4 8
-Direct
-  0.1249999999999997    0.1249999999999997    0.1249999999999997 # Ba1
-  0.6250000000000001    0.3749999999999999    0.8750000000000003 # Ba2
-  0.3749999999999999    0.8750000000000003    0.6250000000000001 # Ba3
-  0.8750000000000003    0.6250000000000001    0.3749999999999999 # Ba4
-  0.4190000000000000    0.4190000000000000    0.4190000000000000 # Si1
-  0.3309999999999998    0.6690000000000004    0.1689999999999998 # Si2
-  0.0810000000000004    0.5810000000000001    0.9190000000000005 # Si3
-  0.1689999999999998    0.3309999999999998    0.6690000000000004 # Si4
-  0.9190000000000005    0.0810000000000004    0.5810000000000001 # Si5
-  0.6690000000000004    0.1689999999999998    0.3309999999999998 # Si6
-  0.5810000000000001    0.9190000000000005    0.0810000000000004 # Si7
-  0.8310000000000003    0.8310000000000003    0.8310000000000003 # Si8
diff --git a/test/functional/python/data/cubic/POSCAR-212-2 b/test/functional/python/data/cubic/POSCAR-212-2
deleted file mode 100644
index a15a87728..000000000
--- a/test/functional/python/data/cubic/POSCAR-212-2
+++ /dev/null
@@ -1,19 +0,0 @@
-$cell vectors
-1.0
-  6.7149968403120077    0.0000000000000000    0.0000000000000000
-  0.0000000000000000    6.7149968403120077    0.0000000000000000
-  0.0000000000000000    0.0000000000000000    6.7149968403120077
- 4 8
-Direct
-  0.1249999999999997    0.1249999999999997    0.1249999999999997 # Ba1
-  0.6250000000000001    0.3749999999999999    0.8750000000000003 # Ba2
-  0.3749999999999999    0.8750000000000003    0.6250000000000001 # Ba3
-  0.8750000000000003    0.6250000000000001    0.3749999999999999 # Ba4
-  0.4190000000000000    0.4190000000000000    0.4190000000000000 # Si1
-  0.3309999999999998    0.6690000000000004    0.1689999999999998 # Si2
-  0.0810000000000004    0.5810000000000001    0.9190000000000005 # Si3
-  0.1689999999999998    0.3309999999999998    0.6690000000000004 # Si4
-  0.9190000000000005    0.0810000000000004    0.5810000000000001 # Si5
-  0.6690000000000004    0.1689999999999998    0.3309999999999998 # Si6
-  0.5810000000000001    0.9190000000000005    0.0810000000000004 # Si7
-  0.8310000000000003    0.8310000000000003    0.8310000000000003 # Si8
diff --git a/test/functional/python/data/cubic/POSCAR-213 b/test/functional/python/data/cubic/POSCAR-213
deleted file mode 100644
index d5c6c7995..000000000
--- a/test/functional/python/data/cubic/POSCAR-213
+++ /dev/null
@@ -1,79 +0,0 @@
-$cell vectors
-1.0
- 10.2799951628305930    0.0000000000000000    0.0000000000000000
-  0.0000000000000000   10.2799951628305930    0.0000000000000000
-  0.0000000000000000    0.0000000000000000   10.2799951628305930
- 20 4 48
-Direct
-  0.1250000000000002    0.1989000000000002    0.4489000000000000 # Te1
-  0.0521000000000001    0.0521000000000001    0.0521000000000001 # Te2
-  0.0511000000000002    0.8749999999999999    0.6988999999999999 # Te3
-  0.1979000000000003    0.8021000000000001    0.3020999999999999 # Te4
-  0.4479000000000001    0.9478999999999996    0.5521000000000004 # Te5
-  0.4489000000000000    0.1250000000000002    0.1988999999999997 # Te6
-  0.3750000000000000    0.8011000000000003    0.9488999999999999 # Te7
-  0.3020999999999999    0.1979000000000003    0.8021000000000001 # Te8
-  0.6249999999999998    0.3011000000000000    0.5511000000000005 # Te9
-  0.5521000000000004    0.4479000000000001    0.9478999999999996 # Te10
-  0.8749999999999999    0.6988999999999999    0.0511000000000002 # Te11
-  0.8020999999999996    0.3020999999999999    0.1978999999999998 # Te12
-  0.1989000000000002    0.4489000000000000    0.1250000000000002 # Te13
-  0.9478999999999996    0.5521000000000004    0.4479000000000001 # Te14
-  0.8011000000000003    0.9488999999999999    0.3750000000000000 # Te15
-  0.3011000000000000    0.5510999999999998    0.6249999999999998 # Te16
-  0.9489000000000002    0.3750000000000000    0.8011000000000003 # Te17
-  0.5510999999999998    0.6249999999999998    0.3011000000000000 # Te18
-  0.6988999999999999    0.0511000000000002    0.8749999999999999 # Te19
-  0.6979000000000000    0.6979000000000000    0.6979000000000000 # Te20
-  0.3750000000000000    0.3750000000000000    0.3750000000000000 # Ca1
-  0.1250000000000002    0.6249999999999998    0.8749999999999999 # Ca2
-  0.6249999999999998    0.8749999999999999    0.1250000000000002 # Ca3
-  0.8749999999999999    0.1250000000000002    0.6249999999999998 # Ca4
-  0.2719999999999999    0.9530000000000001    0.1204999999999997 # Al1
-  0.7426000000000004    0.7134000000000003    0.4445000000000002 # Al2
-  0.2970000000000002    0.0220000000000000    0.3705000000000001 # Al3
-  0.5366000000000001    0.4926000000000000    0.6945000000000000 # Al4
-  0.2279999999999998    0.0469999999999999    0.6204999999999999 # Al5
-  0.7573999999999997    0.2866000000000002    0.9445000000000000 # Al6
-  0.2030000000000000    0.9780000000000004    0.8705000000000003 # Al7
-  0.9633999999999999    0.5073999999999999    0.1944999999999998 # Al8
-  0.5220000000000004    0.1295000000000001    0.7029999999999996 # Al9
-  0.9926000000000004    0.8055000000000001    0.4633999999999999 # Al10
-  0.7720000000000001    0.5470000000000000    0.8794999999999997 # Al11
-  0.2426000000000001    0.7865999999999999    0.5555000000000003 # Al12
-  0.0220000000000000    0.3705000000000001    0.2970000000000002 # Al13
-  0.4926000000000000    0.6945000000000000    0.5366000000000001 # Al14
-  0.8704999999999998    0.2030000000000000    0.9779999999999999 # Al15
-  0.1945000000000003    0.9633999999999999    0.5073999999999999 # Al16
-  0.7280000000000000    0.4529999999999999    0.3794999999999999 # Al17
-  0.2574000000000001    0.2134000000000000    0.0555000000000001 # Al18
-  0.1295000000000001    0.7030000000000002    0.5219999999999997 # Al19
-  0.8055000000000001    0.4633999999999999    0.9926000000000004 # Al20
-  0.1205000000000002    0.2720000000000004    0.9530000000000001 # Al21
-  0.4445000000000002    0.7426000000000004    0.7134000000000003 # Al22
-  0.9530000000000001    0.1205000000000002    0.2719999999999999 # Al23
-  0.7134000000000003    0.4445000000000002    0.7425999999999999 # Al24
-  0.5470000000000000    0.8794999999999997    0.7720000000000001 # Al25
-  0.7865999999999999    0.5555000000000003    0.2426000000000001 # Al26
-  0.6204999999999999    0.2279999999999998    0.0469999999999999 # Al27
-  0.9445000000000000    0.7573999999999997    0.2865999999999997 # Al28
-  0.0469999999999999    0.6204999999999999    0.2279999999999998 # Al29
-  0.2866000000000002    0.9445000000000000    0.7573999999999997 # Al30
-  0.3794999999999999    0.7280000000000000    0.4529999999999999 # Al31
-  0.0555000000000001    0.2574000000000001    0.2134000000000000 # Al32
-  0.8794999999999997    0.7720000000000001    0.5470000000000000 # Al33
-  0.5555000000000003    0.2426000000000001    0.7865999999999999 # Al34
-  0.4529999999999999    0.3794999999999999    0.7280000000000000 # Al35
-  0.2134000000000000    0.0555000000000001    0.2574000000000001 # Al36
-  0.7029999999999996    0.5220000000000004    0.1295000000000001 # Al37
-  0.4634000000000004    0.9926000000000004    0.8055000000000001 # Al38
-  0.7969999999999998    0.4780000000000001    0.6294999999999998 # Al39
-  0.0365999999999999    0.0074000000000002    0.3054999999999999 # Al40
-  0.9779999999999999    0.8704999999999998    0.2030000000000000 # Al41
-  0.5073999999999999    0.1945000000000003    0.9633999999999999 # Al42
-  0.4780000000000001    0.6294999999999998    0.7969999999999998 # Al43
-  0.0074000000000002    0.3054999999999999    0.0365999999999999 # Al44
-  0.3705000000000001    0.2970000000000002    0.0220000000000000 # Al45
-  0.6945000000000000    0.5366000000000001    0.4926000000000000 # Al46
-  0.6294999999999998    0.7969999999999998    0.4780000000000001 # Al47
-  0.3054999999999999    0.0365999999999999    0.0074000000000002 # Al48
diff --git a/test/functional/python/data/cubic/POSCAR-213-2 b/test/functional/python/data/cubic/POSCAR-213-2
deleted file mode 100644
index 05fa43af2..000000000
--- a/test/functional/python/data/cubic/POSCAR-213-2
+++ /dev/null
@@ -1,39 +0,0 @@
-$cell vectors
-1.0
-  7.9359962657805072    0.0000000000000000    0.0000000000000000
-  0.0000000000000000    7.9359962657805072    0.0000000000000000
-  0.0000000000000000    0.0000000000000000    7.9359962657805072
- 4 8 20
-Direct
-  0.3750000000000002    0.3750000000000002    0.3750000000000002 # Cs1
-  0.8749999999999996    0.1249999999999998    0.6249999999999998 # Cs2
-  0.1249999999999998    0.6249999999999998    0.8749999999999996 # Cs3
-  0.6249999999999998    0.8749999999999996    0.1249999999999998 # Cs4
-  0.1005999999999999    0.1005999999999999    0.1005999999999999 # Be1
-  0.1493999999999998    0.8505999999999996    0.3506000000000003 # Be2
-  0.3994000000000001    0.8994000000000001    0.6006000000000000 # Be3
-  0.3506000000000003    0.1493999999999998    0.8505999999999996 # Be4
-  0.6006000000000000    0.3994000000000001    0.8994000000000001 # Be5
-  0.8505999999999996    0.3506000000000003    0.1493999999999998 # Be6
-  0.8994000000000001    0.6006000000000000    0.3994000000000001 # Be7
-  0.6493999999999999    0.6493999999999999    0.6493999999999999 # Be8
-  0.9910000000000002    0.9910000000000002    0.9909999999999994 # F1
-  0.1249999999999998    0.0328999999999999    0.2828999999999996 # F2
-  0.2590000000000003    0.7409999999999998    0.2409999999999997 # F3
-  0.2170999999999997    0.8750000000000001    0.5328999999999999 # F4
-  0.5089999999999999    0.0089999999999999    0.4910000000000000 # F5
-  0.3750000000000002    0.9671000000000002    0.7828999999999997 # F6
-  0.2410000000000004    0.2590000000000003    0.7409999999999998 # F7
-  0.2828999999999996    0.1249999999999998    0.0328999999999999 # F8
-  0.4910000000000000    0.5089999999999999    0.0089999999999999 # F9
-  0.6249999999999998    0.4671000000000001    0.7170999999999997 # F10
-  0.7409999999999998    0.2409999999999997    0.2589999999999996 # F11
-  0.8749999999999996    0.5328999999999999    0.2170999999999997 # F12
-  0.0328999999999999    0.2828999999999996    0.1249999999999998 # F13
-  0.0089999999999999    0.4910000000000000    0.5089999999999999 # F14
-  0.9671000000000002    0.7828999999999997    0.3750000000000002 # F15
-  0.4671000000000001    0.7170999999999997    0.6249999999999998 # F16
-  0.7828999999999997    0.3750000000000002    0.9670999999999995 # F17
-  0.7170999999999997    0.6249999999999998    0.4671000000000001 # F18
-  0.5328999999999999    0.2170999999999997    0.8749999999999996 # F19
-  0.7589999999999995    0.7589999999999995    0.7589999999999995 # F20
diff --git a/test/functional/python/data/cubic/POSCAR-214 b/test/functional/python/data/cubic/POSCAR-214
deleted file mode 100644
index 3ef965115..000000000
--- a/test/functional/python/data/cubic/POSCAR-214
+++ /dev/null
@@ -1,839 +0,0 @@
-$cell vectors
-1.0
- 21.7599897610110631    0.0000000000000000    0.0000000000000000
-  0.0000000000000000   21.7599897610110631    0.0000000000000000
-  0.0000000000000000    0.0000000000000000   21.7599897610110631
- 256 576
-Direct
-  0.0000000000000000    0.0000000000000000    0.2499999999999999 # U1
-  0.5000000000000000    0.0000000000000000    0.2499999999999999 # U2
-  0.0000000000000000    0.1249999999999999    0.1249999999999999 # U3
-  0.5000000000000000    0.1249999999999999    0.1249999999999999 # U4
-  0.0000000000000000    0.6250000000000000    0.1249999999999999 # U5
-  0.0000000000000000    0.1249999999999999    0.6250000000000000 # U6
-  0.9879999999999997    0.9880000000000000    0.9879999999999997 # U7
-  0.5000000000000000    0.5000000000000000    0.7499999999999999 # U8
-  0.0000000000000000    0.5000000000000000    0.7499999999999999 # U9
-  0.5000000000000000    0.6250000000000000    0.6250000000000000 # U10
-  0.0000000000000000    0.6250000000000000    0.6250000000000000 # U11
-  0.5000000000000000    0.1249999999999999    0.6250000000000000 # U12
-  0.5000000000000000    0.6250000000000000    0.1249999999999999 # U13
-  0.4880000000000000    0.4880000000000000    0.4880000000000000 # U14
-  0.2500000000000001    0.7499999999999999    0.5000000000000000 # U15
-  0.2500000000000001    0.2500000000000001    0.5000000000000000 # U16
-  0.1249999999999999    0.7499999999999999    0.3749999999999998 # U17
-  0.1249999999999999    0.2500000000000001    0.3749999999999998 # U18
-  0.6250000000000000    0.7499999999999999    0.3749999999999998 # U19
-  0.1250000000000002    0.7500000000000002    0.8750000000000001 # U20
-  0.2619999999999999    0.7380000000000000    0.2380000000000001 # U21
-  0.7499999999999999    0.2499999999999999    0.0000000000000000 # U22
-  0.7499999999999999    0.7499999999999999    0.0000000000000000 # U23
-  0.6250000000000000    0.2500000000000001    0.8750000000000001 # U24
-  0.6250000000000002    0.7500000000000002    0.8750000000000001 # U25
-  0.1250000000000002    0.2500000000000001    0.8750000000000001 # U26
-  0.6250000000000000    0.2500000000000001    0.3749999999999998 # U27
-  0.7620000000000000    0.2380000000000001    0.7380000000000000 # U28
-  0.0000000000000000    0.5000000000000000    0.2499999999999999 # U29
-  0.5000000000000000    0.5000000000000000    0.2499999999999999 # U30
-  0.0000000000000000    0.3749999999999998    0.1249999999999999 # U31
-  0.5000000000000000    0.3749999999999998    0.1249999999999999 # U32
-  0.0000000000000000    0.8750000000000001    0.1249999999999999 # U33
-  0.0000000000000000    0.3750000000000001    0.6250000000000000 # U34
-  0.0120000000000000    0.5120000000000000    0.9879999999999997 # U35
-  0.5000000000000000    0.0000000000000000    0.7499999999999999 # U36
-  0.0000000000000000    0.0000000000000000    0.7499999999999999 # U37
-  0.5000000000000000    0.8750000000000001    0.6250000000000000 # U38
-  0.0000000000000000    0.8750000000000001    0.6250000000000000 # U39
-  0.5000000000000000    0.3750000000000001    0.6250000000000000 # U40
-  0.5000000000000000    0.8750000000000001    0.1249999999999999 # U41
-  0.5120000000000000    0.0120000000000000    0.4880000000000000 # U42
-  0.2499999999999999    0.2499999999999999    0.0000000000000000 # U43
-  0.2500000000000001    0.7499999999999999    0.0000000000000000 # U44
-  0.3750000000000001    0.2500000000000001    0.8750000000000001 # U45
-  0.3750000000000001    0.7500000000000002    0.8750000000000001 # U46
-  0.8750000000000001    0.2500000000000001    0.8750000000000001 # U47
-  0.3749999999999998    0.2500000000000001    0.3749999999999998 # U48
-  0.2380000000000001    0.2620000000000002    0.7380000000000000 # U49
-  0.7499999999999999    0.7499999999999999    0.5000000000000000 # U50
-  0.7499999999999999    0.2500000000000001    0.5000000000000000 # U51
-  0.8750000000000001    0.7499999999999999    0.3749999999999998 # U52
-  0.8750000000000001    0.2500000000000001    0.3749999999999998 # U53
-  0.3750000000000001    0.7499999999999999    0.3749999999999998 # U54
-  0.8750000000000001    0.7500000000000002    0.8750000000000001 # U55
-  0.7380000000000000    0.7620000000000000    0.2380000000000001 # U56
-  0.2500000000000001    0.0000000000000000    0.7499999999999999 # U57
-  0.7499999999999999    0.0000000000000000    0.7499999999999999 # U58
-  0.2500000000000001    0.1250000000000002    0.8750000000000001 # U59
-  0.7499999999999999    0.1250000000000002    0.8750000000000001 # U60
-  0.2500000000000001    0.1249999999999999    0.3749999999999998 # U61
-  0.2500000000000001    0.6250000000000000    0.8750000000000001 # U62
-  0.7499999999999999    0.5000000000000000    0.2499999999999999 # U63
-  0.2500000000000001    0.5000000000000000    0.2499999999999999 # U64
-  0.7499999999999999    0.6250000000000000    0.3749999999999998 # U65
-  0.2500000000000001    0.6250000000000000    0.3749999999999998 # U66
-  0.7499999999999999    0.6250000000000000    0.8750000000000001 # U67
-  0.7499999999999999    0.1249999999999999    0.3749999999999998 # U68
-  0.0000000000000000    0.8750000000000001    0.3749999999999998 # U69
-  0.5000000000000000    0.8750000000000001    0.3749999999999998 # U70
-  0.0000000000000000    0.3750000000000001    0.3749999999999998 # U71
-  0.0000000000000000    0.8750000000000002    0.8750000000000001 # U72
-  0.9879999999999997    0.0120000000000000    0.5120000000000000 # U73
-  0.5000000000000000    0.3750000000000001    0.8750000000000001 # U74
-  0.0000000000000000    0.3750000000000001    0.8750000000000001 # U75
-  0.5000000000000003    0.8750000000000002    0.8750000000000001 # U76
-  0.5000000000000000    0.3750000000000001    0.3749999999999998 # U77
-  0.4880000000000000    0.5120000000000000    0.0120000000000000 # U78
-  0.7499999999999999    0.3749999999999998    0.1249999999999999 # U79
-  0.2500000000000001    0.3749999999999998    0.1249999999999999 # U80
-  0.7499999999999999    0.3750000000000001    0.6250000000000000 # U81
-  0.7499999999999999    0.8750000000000001    0.1249999999999999 # U82
-  0.7380000000000000    0.2380000000000001    0.2619999999999999 # U83
-  0.2500000000000001    0.8750000000000001    0.6250000000000000 # U84
-  0.7499999999999999    0.8750000000000001    0.6250000000000000 # U85
-  0.2500000000000001    0.8750000000000001    0.1249999999999999 # U86
-  0.2500000000000001    0.3750000000000001    0.6250000000000000 # U87
-  0.2380000000000001    0.7380000000000001    0.7620000000000000 # U88
-  0.0000000000000000    0.2500000000000001    0.2499999999999999 # U89
-  0.0000000000000000    0.2500000000000001    0.7499999999999999 # U90
-  0.8750000000000001    0.3749999999999998    0.2499999999999999 # U91
-  0.8750000000000001    0.3750000000000001    0.7499999999999999 # U92
-  0.8750000000000001    0.8750000000000001    0.2499999999999999 # U93
-  0.3749999999999998    0.3749999999999998    0.2499999999999999 # U94
-  0.5000000000000003    0.7500000000000002    0.7499999999999999 # U95
-  0.5000000000000000    0.7499999999999999    0.2499999999999999 # U96
-  0.3750000000000001    0.8750000000000002    0.7499999999999999 # U97
-  0.3750000000000001    0.8750000000000001    0.2499999999999999 # U98
-  0.3750000000000001    0.3750000000000001    0.7499999999999999 # U99
-  0.8750000000000001    0.8750000000000002    0.7499999999999999 # U100
-  0.5000000000000000    0.1250000000000002    0.8750000000000001 # U101
-  0.0000000000000000    0.1250000000000002    0.8750000000000001 # U102
-  0.5000000000000000    0.6250000000000000    0.8750000000000001 # U103
-  0.5000000000000000    0.1249999999999999    0.3749999999999998 # U104
-  0.5120000000000000    0.9879999999999997    0.0120000000000000 # U105
-  0.0000000000000000    0.6250000000000000    0.3749999999999998 # U106
-  0.5000000000000000    0.6250000000000000    0.3749999999999998 # U107
-  0.0000000000000000    0.1249999999999999    0.3749999999999998 # U108
-  0.0000000000000000    0.6250000000000000    0.8750000000000001 # U109
-  0.0120000000000000    0.4880000000000000    0.5120000000000000 # U110
-  0.0000000000000000    0.7499999999999999    0.2499999999999999 # U111
-  0.0000000000000000    0.7500000000000002    0.7499999999999999 # U112
-  0.1250000000000002    0.8750000000000001    0.2499999999999999 # U113
-  0.1250000000000002    0.8750000000000002    0.7499999999999999 # U114
-  0.1249999999999999    0.3749999999999998    0.2499999999999999 # U115
-  0.6250000000000000    0.8750000000000001    0.2499999999999999 # U116
-  0.5000000000000000    0.2500000000000001    0.7499999999999999 # U117
-  0.5000000000000000    0.2500000000000001    0.2499999999999999 # U118
-  0.6250000000000000    0.3750000000000001    0.7499999999999999 # U119
-  0.6250000000000000    0.3749999999999998    0.2499999999999999 # U120
-  0.6250000000000002    0.8750000000000002    0.7499999999999999 # U121
-  0.1249999999999999    0.3750000000000001    0.7499999999999999 # U122
-  0.2499999999999999    0.0000000000000000    0.0000000000000000 # U123
-  0.2500000000000001    0.5000000000000000    0.0000000000000000 # U124
-  0.1249999999999999    0.0000000000000000    0.1249999999999999 # U125
-  0.1249999999999999    0.5000000000000000    0.1249999999999999 # U126
-  0.1249999999999999    0.0000000000000000    0.6250000000000000 # U127
-  0.6250000000000000    0.0000000000000000    0.1249999999999999 # U128
-  0.7499999999999999    0.5000000000000000    0.5000000000000000 # U129
-  0.7499999999999999    0.0000000000000000    0.5000000000000000 # U130
-  0.6250000000000000    0.5000000000000000    0.6250000000000000 # U131
-  0.6250000000000000    0.0000000000000000    0.6250000000000000 # U132
-  0.6250000000000000    0.5000000000000000    0.1249999999999999 # U133
-  0.1250000000000002    0.5000000000000000    0.6250000000000000 # U134
-  0.0000000000000000    0.2499999999999999    0.0000000000000000 # U135
-  0.0000000000000000    0.2500000000000001    0.5000000000000000 # U136
-  0.1249999999999999    0.1249999999999999    0.0000000000000000 # U137
-  0.1249999999999999    0.1249999999999999    0.5000000000000000 # U138
-  0.6250000000000000    0.1249999999999999    0.0000000000000000 # U139
-  0.1249999999999999    0.6250000000000000    0.0000000000000000 # U140
-  0.5000000000000000    0.7499999999999999    0.5000000000000000 # U141
-  0.5000000000000000    0.7499999999999999    0.0000000000000000 # U142
-  0.6250000000000000    0.6250000000000000    0.5000000000000000 # U143
-  0.6250000000000000    0.6250000000000000    0.0000000000000000 # U144
-  0.1250000000000002    0.6250000000000000    0.5000000000000000 # U145
-  0.6250000000000000    0.1249999999999999    0.5000000000000000 # U146
-  0.8750000000000001    0.3749999999999998    0.0000000000000000 # U147
-  0.8750000000000001    0.3750000000000001    0.5000000000000000 # U148
-  0.3749999999999998    0.3749999999999998    0.0000000000000000 # U149
-  0.8750000000000001    0.8750000000000001    0.0000000000000000 # U150
-  0.3750000000000001    0.8750000000000001    0.5000000000000000 # U151
-  0.3750000000000001    0.8750000000000001    0.0000000000000000 # U152
-  0.8750000000000001    0.8750000000000001    0.5000000000000000 # U153
-  0.3749999999999998    0.3750000000000001    0.5000000000000000 # U154
-  0.2500000000000001    0.0000000000000000    0.5000000000000000 # U155
-  0.2500000000000001    0.5000000000000000    0.5000000000000000 # U156
-  0.1249999999999999    0.0000000000000000    0.3749999999999998 # U157
-  0.1249999999999999    0.5000000000000000    0.3749999999999998 # U158
-  0.1249999999999999    0.0000000000000000    0.8750000000000001 # U159
-  0.6250000000000000    0.0000000000000000    0.3749999999999998 # U160
-  0.7499999999999999    0.5000000000000000    0.0000000000000000 # U161
-  0.7499999999999999    0.0000000000000000    0.0000000000000000 # U162
-  0.6250000000000000    0.5000000000000000    0.8750000000000001 # U163
-  0.6250000000000000    0.0000000000000000    0.8750000000000001 # U164
-  0.6250000000000000    0.5000000000000000    0.3749999999999998 # U165
-  0.1250000000000002    0.5000000000000000    0.8750000000000001 # U166
-  0.5000000000000000    0.2499999999999999    0.0000000000000000 # U167
-  0.5000000000000000    0.2500000000000001    0.5000000000000000 # U168
-  0.3749999999999998    0.1249999999999999    0.0000000000000000 # U169
-  0.3749999999999998    0.1249999999999999    0.5000000000000000 # U170
-  0.8750000000000001    0.1249999999999999    0.0000000000000000 # U171
-  0.3749999999999998    0.6250000000000000    0.0000000000000000 # U172
-  0.0000000000000000    0.7499999999999999    0.5000000000000000 # U173
-  0.0000000000000000    0.7499999999999999    0.0000000000000000 # U174
-  0.8750000000000001    0.6250000000000000    0.5000000000000000 # U175
-  0.8750000000000001    0.6250000000000000    0.0000000000000000 # U176
-  0.3749999999999998    0.6250000000000000    0.5000000000000000 # U177
-  0.8750000000000001    0.1249999999999999    0.5000000000000000 # U178
-  0.8750000000000001    0.5000000000000000    0.1249999999999999 # U179
-  0.8750000000000001    0.0000000000000000    0.1249999999999999 # U180
-  0.8750000000000001    0.5000000000000000    0.6250000000000000 # U181
-  0.3749999999999998    0.5000000000000000    0.1249999999999999 # U182
-  0.3749999999999998    0.0000000000000000    0.6250000000000000 # U183
-  0.3749999999999998    0.5000000000000000    0.6250000000000000 # U184
-  0.3749999999999998    0.0000000000000000    0.1249999999999999 # U185
-  0.8750000000000001    0.0000000000000000    0.6250000000000000 # U186
-  0.3750000000000001    0.0000000000000000    0.8750000000000001 # U187
-  0.3750000000000001    0.5000000000000000    0.8750000000000001 # U188
-  0.3749999999999998    0.0000000000000000    0.3749999999999998 # U189
-  0.8750000000000001    0.0000000000000000    0.8750000000000001 # U190
-  0.8750000000000001    0.5000000000000000    0.3749999999999998 # U191
-  0.8750000000000001    0.0000000000000000    0.3749999999999998 # U192
-  0.8750000000000001    0.5000000000000000    0.8750000000000001 # U193
-  0.3749999999999998    0.5000000000000000    0.3749999999999998 # U194
-  0.1250000000000002    0.8750000000000001    0.5000000000000000 # U195
-  0.1249999999999999    0.8750000000000001    0.0000000000000000 # U196
-  0.6250000000000000    0.8750000000000001    0.5000000000000000 # U197
-  0.1249999999999999    0.3750000000000001    0.5000000000000000 # U198
-  0.6250000000000000    0.3749999999999998    0.0000000000000000 # U199
-  0.6250000000000000    0.3750000000000001    0.5000000000000000 # U200
-  0.1249999999999999    0.3749999999999998    0.0000000000000000 # U201
-  0.6250000000000000    0.8750000000000001    0.0000000000000000 # U202
-  0.8750000000000001    0.2499999999999999    0.1249999999999999 # U203
-  0.8750000000000001    0.7499999999999999    0.1249999999999999 # U204
-  0.3749999999999998    0.2499999999999999    0.1249999999999999 # U205
-  0.8750000000000001    0.2500000000000001    0.6250000000000000 # U206
-  0.3750000000000001    0.7499999999999999    0.6250000000000000 # U207
-  0.3749999999999998    0.2500000000000001    0.6250000000000000 # U208
-  0.8750000000000001    0.7499999999999999    0.6250000000000000 # U209
-  0.3750000000000001    0.7499999999999999    0.1249999999999999 # U210
-  0.1249999999999999    0.2499999999999999    0.1249999999999999 # U211
-  0.1249999999999999    0.7499999999999999    0.1249999999999999 # U212
-  0.6250000000000000    0.2499999999999999    0.1249999999999999 # U213
-  0.1249999999999999    0.2500000000000001    0.6250000000000000 # U214
-  0.2619999999999999    0.2619999999999999    0.2619999999999999 # U215
-  0.6250000000000000    0.7499999999999999    0.6250000000000000 # U216
-  0.6250000000000000    0.2500000000000001    0.6250000000000000 # U217
-  0.1250000000000002    0.7499999999999999    0.6250000000000000 # U218
-  0.6250000000000000    0.7499999999999999    0.1249999999999999 # U219
-  0.7620000000000000    0.7620000000000002    0.7620000000000000 # U220
-  0.2499999999999999    0.0000000000000000    0.2499999999999999 # U221
-  0.7499999999999999    0.0000000000000000    0.2499999999999999 # U222
-  0.2500000000000001    0.8750000000000001    0.3749999999999998 # U223
-  0.7499999999999999    0.8750000000000001    0.3749999999999998 # U224
-  0.2500000000000001    0.8750000000000002    0.8750000000000001 # U225
-  0.2500000000000001    0.3750000000000001    0.3749999999999998 # U226
-  0.7499999999999999    0.5000000000000000    0.7499999999999999 # U227
-  0.2500000000000001    0.5000000000000000    0.7499999999999999 # U228
-  0.7499999999999999    0.3750000000000001    0.8750000000000001 # U229
-  0.2500000000000001    0.3750000000000001    0.8750000000000001 # U230
-  0.7499999999999999    0.3750000000000001    0.3749999999999998 # U231
-  0.7499999999999999    0.8750000000000002    0.8750000000000001 # U232
-  0.2499999999999999    0.1249999999999999    0.1249999999999999 # U233
-  0.7499999999999999    0.1249999999999999    0.1249999999999999 # U234
-  0.2500000000000001    0.1249999999999999    0.6250000000000000 # U235
-  0.2500000000000001    0.6250000000000000    0.1249999999999999 # U236
-  0.7499999999999999    0.6250000000000000    0.6250000000000000 # U237
-  0.2500000000000001    0.6250000000000000    0.6250000000000000 # U238
-  0.7499999999999999    0.6250000000000000    0.1249999999999999 # U239
-  0.7499999999999999    0.1249999999999999    0.6250000000000000 # U240
-  0.3750000000000001    0.1250000000000002    0.7499999999999999 # U241
-  0.3749999999999998    0.1249999999999999    0.2499999999999999 # U242
-  0.3750000000000001    0.6250000000000000    0.7499999999999999 # U243
-  0.8750000000000001    0.1250000000000002    0.7499999999999999 # U244
-  0.8750000000000001    0.6250000000000000    0.2499999999999999 # U245
-  0.8750000000000001    0.6250000000000000    0.7499999999999999 # U246
-  0.8750000000000001    0.1249999999999999    0.2499999999999999 # U247
-  0.3749999999999998    0.6250000000000000    0.2499999999999999 # U248
-  0.1249999999999999    0.1249999999999999    0.2499999999999999 # U249
-  0.1249999999999999    0.1250000000000002    0.7499999999999999 # U250
-  0.1249999999999999    0.6250000000000000    0.2499999999999999 # U251
-  0.6250000000000000    0.1249999999999999    0.2499999999999999 # U252
-  0.6250000000000000    0.6250000000000000    0.7499999999999999 # U253
-  0.6250000000000000    0.6250000000000000    0.2499999999999999 # U254
-  0.6250000000000000    0.1250000000000002    0.7499999999999999 # U255
-  0.1250000000000002    0.6250000000000000    0.7499999999999999 # U256
-  0.6874999999999998    0.4374999999999999    0.1875000000000001 # O1
-  0.6874999999999998    0.4375000000000001    0.4374999999999999 # O2
-  0.6875000000000000    0.6874999999999998    0.1875000000000001 # O3
-  0.6875000000000000    0.6875000000000000    0.4374999999999999 # O4
-  0.6875000000000000    0.9375000000000001    0.1875000000000001 # O5
-  0.6875000000000000    0.9375000000000001    0.4374999999999999 # O6
-  0.9375000000000001    0.4374999999999999    0.1875000000000001 # O7
-  0.9375000000000001    0.4375000000000001    0.4374999999999999 # O8
-  0.1875000000000001    0.4374999999999999    0.1875000000000001 # O9
-  0.1875000000000001    0.4375000000000001    0.4374999999999999 # O10
-  0.1875000000000001    0.1875000000000001    0.1875000000000001 # O11
-  0.4374999999999999    0.4375000000000001    0.4374999999999999 # O12
-  0.1249999999999999    0.1249999999999999    0.1249999999999999 # O13
-  0.8750000000000001    0.8750000000000002    0.8750000000000001 # O14
-  0.1249999999999999    0.0000000000000000    0.2499999999999999 # O15
-  0.6250000000000000    0.0000000000000000    0.2499999999999999 # O16
-  0.1249999999999999    0.1080000000000001    0.3579999999999999 # O17
-  0.1875000000000001    0.9375000000000001    0.6874999999999998 # O18
-  0.1875000000000001    0.9375000000000002    0.9375000000000001 # O19
-  0.1875000000000001    0.1875000000000001    0.6874999999999998 # O20
-  0.1875000000000001    0.1875000000000001    0.9375000000000001 # O21
-  0.1875000000000001    0.4375000000000001    0.6874999999999998 # O22
-  0.1875000000000001    0.4375000000000001    0.9375000000000001 # O23
-  0.4375000000000001    0.9375000000000001    0.6874999999999998 # O24
-  0.4375000000000001    0.9375000000000002    0.9375000000000001 # O25
-  0.6875000000000000    0.9375000000000001    0.6874999999999998 # O26
-  0.6875000000000000    0.9375000000000002    0.9375000000000001 # O27
-  0.6875000000000000    0.6875000000000000    0.6874999999999998 # O28
-  0.9375000000000001    0.9375000000000002    0.9375000000000001 # O29
-  0.6250000000000000    0.6250000000000000    0.6250000000000000 # O30
-  0.3749999999999998    0.3750000000000001    0.3749999999999998 # O31
-  0.6250000000000000    0.5000000000000000    0.7499999999999999 # O32
-  0.1250000000000002    0.5000000000000000    0.7499999999999999 # O33
-  0.6250000000000000    0.6080000000000001    0.8579999999999999 # O34
-  0.8125000000000000    0.4375000000000001    0.4374999999999999 # O35
-  0.8125000000000000    0.4375000000000001    0.6874999999999998 # O36
-  0.5624999999999999    0.4375000000000001    0.4374999999999999 # O37
-  0.5625000000000001    0.4375000000000001    0.6874999999999998 # O38
-  0.3125000000000000    0.4375000000000001    0.4374999999999999 # O39
-  0.3125000000000000    0.4375000000000001    0.6874999999999998 # O40
-  0.8125000000000000    0.6875000000000000    0.4374999999999999 # O41
-  0.8125000000000000    0.6875000000000000    0.6874999999999998 # O42
-  0.8125000000000000    0.9375000000000001    0.4374999999999999 # O43
-  0.8125000000000000    0.9375000000000001    0.6874999999999998 # O44
-  0.0625000000000001    0.9375000000000001    0.4374999999999999 # O45
-  0.8125000000000000    0.1875000000000001    0.6874999999999998 # O46
-  0.1250000000000002    0.8750000000000001    0.3749999999999998 # O47
-  0.3749999999999998    0.6250000000000000    0.1249999999999999 # O48
-  0.2500000000000001    0.8750000000000001    0.5000000000000000 # O49
-  0.2500000000000001    0.3750000000000001    0.5000000000000000 # O50
-  0.1420000000000001    0.8750000000000001    0.6079999999999999 # O51
-  0.3125000000000000    0.9375000000000002    0.9375000000000001 # O52
-  0.3125000000000000    0.9375000000000001    0.1875000000000001 # O53
-  0.0625000000000001    0.9375000000000002    0.9375000000000001 # O54
-  0.0625000000000001    0.9375000000000001    0.1875000000000001 # O55
-  0.8125000000000000    0.9375000000000002    0.9375000000000001 # O56
-  0.8125000000000000    0.9375000000000001    0.1875000000000001 # O57
-  0.3125000000000000    0.1875000000000001    0.9375000000000001 # O58
-  0.3125000000000000    0.1875000000000001    0.1875000000000001 # O59
-  0.3125000000000000    0.4375000000000001    0.9375000000000001 # O60
-  0.3125000000000000    0.4374999999999999    0.1875000000000001 # O61
-  0.5625000000000001    0.4375000000000001    0.9375000000000001 # O62
-  0.3125000000000000    0.6874999999999998    0.1875000000000001 # O63
-  0.6250000000000000    0.3750000000000001    0.8750000000000001 # O64
-  0.8750000000000001    0.1249999999999999    0.6250000000000000 # O65
-  0.7499999999999999    0.3749999999999998    0.0000000000000000 # O66
-  0.7499999999999999    0.8750000000000001    0.0000000000000000 # O67
-  0.6419999999999998    0.3749999999999998    0.1080000000000001 # O68
-  0.3125000000000000    0.0625000000000001    0.1875000000000001 # O69
-  0.3125000000000000    0.0625000000000001    0.4374999999999999 # O70
-  0.3125000000000000    0.8125000000000000    0.1875000000000001 # O71
-  0.3125000000000000    0.8125000000000000    0.4374999999999999 # O72
-  0.3125000000000000    0.5624999999999999    0.1875000000000001 # O73
-  0.3125000000000000    0.5625000000000001    0.4374999999999999 # O74
-  0.0625000000000001    0.0625000000000001    0.1875000000000001 # O75
-  0.0625000000000001    0.0625000000000001    0.4374999999999999 # O76
-  0.8125000000000000    0.0625000000000001    0.1875000000000001 # O77
-  0.8125000000000000    0.0625000000000001    0.4374999999999999 # O78
-  0.8125000000000000    0.3125000000000000    0.1875000000000001 # O79
-  0.5624999999999999    0.0625000000000001    0.4374999999999999 # O80
-  0.8750000000000001    0.3749999999999998    0.1249999999999999 # O81
-  0.1250000000000002    0.6250000000000000    0.8750000000000001 # O82
-  0.8750000000000001    0.5000000000000000    0.2499999999999999 # O83
-  0.3749999999999998    0.5000000000000000    0.2499999999999999 # O84
-  0.8750000000000001    0.3920000000000000    0.3579999999999999 # O85
-  0.8125000000000000    0.5625000000000001    0.6874999999999998 # O86
-  0.8125000000000000    0.5625000000000001    0.9375000000000001 # O87
-  0.8125000000000000    0.3125000000000000    0.6874999999999998 # O88
-  0.8125000000000000    0.3125000000000002    0.9375000000000001 # O89
-  0.8125000000000000    0.0625000000000001    0.6874999999999998 # O90
-  0.8125000000000000    0.0625000000000001    0.9375000000000001 # O91
-  0.5625000000000001    0.5625000000000001    0.6874999999999998 # O92
-  0.5625000000000001    0.5625000000000001    0.9375000000000001 # O93
-  0.3125000000000000    0.5625000000000001    0.6874999999999998 # O94
-  0.3125000000000000    0.5625000000000001    0.9375000000000001 # O95
-  0.3125000000000000    0.8125000000000000    0.6874999999999998 # O96
-  0.0625000000000001    0.5625000000000001    0.9375000000000001 # O97
-  0.3750000000000001    0.8750000000000001    0.6250000000000000 # O98
-  0.6250000000000000    0.1249999999999999    0.3749999999999998 # O99
-  0.3750000000000001    0.0000000000000000    0.7499999999999999 # O100
-  0.8750000000000001    0.0000000000000000    0.7499999999999999 # O101
-  0.3750000000000001    0.8920000000000003    0.8579999999999999 # O102
-  0.6875000000000000    0.5625000000000001    0.9375000000000001 # O103
-  0.6874999999999998    0.5624999999999999    0.1875000000000001 # O104
-  0.9375000000000001    0.5625000000000001    0.9375000000000001 # O105
-  0.9375000000000001    0.5624999999999999    0.1875000000000001 # O106
-  0.1875000000000001    0.5625000000000001    0.9375000000000001 # O107
-  0.1875000000000001    0.5624999999999999    0.1875000000000001 # O108
-  0.6875000000000000    0.3125000000000002    0.9375000000000001 # O109
-  0.6874999999999998    0.3125000000000000    0.1875000000000001 # O110
-  0.6875000000000000    0.0625000000000001    0.9375000000000001 # O111
-  0.6874999999999998    0.0625000000000001    0.1875000000000001 # O112
-  0.4375000000000001    0.0625000000000001    0.9375000000000001 # O113
-  0.6875000000000000    0.8125000000000000    0.1875000000000001 # O114
-  0.3750000000000001    0.1250000000000002    0.8750000000000001 # O115
-  0.1249999999999999    0.3750000000000001    0.6250000000000000 # O116
-  0.2499999999999999    0.1249999999999999    0.0000000000000000 # O117
-  0.2500000000000001    0.6250000000000000    0.0000000000000000 # O118
-  0.3579999999999999    0.1249999999999999    0.1080000000000001 # O119
-  0.1875000000000001    0.0625000000000001    0.4374999999999999 # O120
-  0.1875000000000001    0.0625000000000001    0.6874999999999998 # O121
-  0.4374999999999999    0.0625000000000001    0.4374999999999999 # O122
-  0.4375000000000001    0.0625000000000001    0.6874999999999998 # O123
-  0.6874999999999998    0.0625000000000001    0.4374999999999999 # O124
-  0.6875000000000000    0.0625000000000001    0.6874999999999998 # O125
-  0.1875000000000001    0.8125000000000000    0.4374999999999999 # O126
-  0.1875000000000001    0.8125000000000000    0.6874999999999998 # O127
-  0.1875000000000001    0.5625000000000001    0.4374999999999999 # O128
-  0.1875000000000001    0.5625000000000001    0.6874999999999998 # O129
-  0.9375000000000001    0.5625000000000001    0.4374999999999999 # O130
-  0.1875000000000001    0.3125000000000000    0.6874999999999998 # O131
-  0.8750000000000001    0.6250000000000000    0.3749999999999998 # O132
-  0.6250000000000000    0.8750000000000001    0.1249999999999999 # O133
-  0.7499999999999999    0.6250000000000000    0.5000000000000000 # O134
-  0.7499999999999999    0.1249999999999999    0.5000000000000000 # O135
-  0.8579999999999999    0.6250000000000000    0.6079999999999999 # O136
-  0.9375000000000001    0.0625000000000001    0.1875000000000001 # O137
-  0.9375000000000001    0.8125000000000000    0.1875000000000001 # O138
-  0.9375000000000001    0.0625000000000001    0.4374999999999999 # O139
-  0.9375000000000001    0.8125000000000000    0.4374999999999999 # O140
-  0.9375000000000001    0.0625000000000001    0.6874999999999998 # O141
-  0.9375000000000001    0.8125000000000000    0.6874999999999998 # O142
-  0.1875000000000001    0.0625000000000001    0.1875000000000001 # O143
-  0.1875000000000001    0.8125000000000000    0.1875000000000001 # O144
-  0.4374999999999999    0.0625000000000001    0.1875000000000001 # O145
-  0.4375000000000001    0.8125000000000000    0.1875000000000001 # O146
-  0.4375000000000001    0.5625000000000001    0.6874999999999998 # O147
-  0.4375000000000001    0.3125000000000000    0.6874999999999998 # O148
-  0.4375000000000001    0.5625000000000001    0.9375000000000001 # O149
-  0.4375000000000001    0.3125000000000002    0.9375000000000001 # O150
-  0.4374999999999999    0.5624999999999999    0.1875000000000001 # O151
-  0.4374999999999999    0.3125000000000000    0.1875000000000001 # O152
-  0.6875000000000000    0.5625000000000001    0.6874999999999998 # O153
-  0.6875000000000000    0.3125000000000000    0.6874999999999998 # O154
-  0.9375000000000001    0.5625000000000001    0.6874999999999998 # O155
-  0.9375000000000001    0.3125000000000000    0.6874999999999998 # O156
-  0.6874999999999998    0.5624999999999999    0.3125000000000000 # O157
-  0.6874999999999998    0.5624999999999999    0.0625000000000001 # O158
-  0.6874999999999998    0.3125000000000000    0.3125000000000000 # O159
-  0.6874999999999998    0.3125000000000000    0.0625000000000001 # O160
-  0.6874999999999998    0.0625000000000001    0.3125000000000000 # O161
-  0.6874999999999998    0.0625000000000001    0.0625000000000001 # O162
-  0.9375000000000001    0.5624999999999999    0.3125000000000000 # O163
-  0.9375000000000001    0.5624999999999999    0.0625000000000001 # O164
-  0.1875000000000001    0.5624999999999999    0.3125000000000000 # O165
-  0.1875000000000001    0.5624999999999999    0.0625000000000001 # O166
-  0.1875000000000001    0.8125000000000000    0.3125000000000000 # O167
-  0.4374999999999999    0.5624999999999999    0.0625000000000001 # O168
-  0.1249999999999999    0.8920000000000001    0.1420000000000001 # O169
-  0.1875000000000001    0.0625000000000001    0.8125000000000000 # O170
-  0.1875000000000001    0.0625000000000001    0.5624999999999999 # O171
-  0.1875000000000001    0.8125000000000000    0.8125000000000000 # O172
-  0.1875000000000001    0.8125000000000000    0.5624999999999999 # O173
-  0.1875000000000001    0.5625000000000001    0.8125000000000000 # O174
-  0.1875000000000001    0.5625000000000001    0.5624999999999999 # O175
-  0.4375000000000001    0.0625000000000001    0.8125000000000000 # O176
-  0.4374999999999999    0.0625000000000001    0.5624999999999999 # O177
-  0.6875000000000000    0.0625000000000001    0.8125000000000000 # O178
-  0.6874999999999998    0.0625000000000001    0.5624999999999999 # O179
-  0.6875000000000000    0.3125000000000000    0.8125000000000000 # O180
-  0.9375000000000001    0.0625000000000001    0.5624999999999999 # O181
-  0.6250000000000000    0.3920000000000000    0.6419999999999998 # O182
-  0.4375000000000001    0.4375000000000001    0.8125000000000000 # O183
-  0.4375000000000001    0.6875000000000000    0.8125000000000000 # O184
-  0.4374999999999999    0.4375000000000001    0.5624999999999999 # O185
-  0.4375000000000001    0.6875000000000000    0.5624999999999999 # O186
-  0.4374999999999999    0.4374999999999999    0.3125000000000000 # O187
-  0.4375000000000001    0.6874999999999998    0.3125000000000000 # O188
-  0.6875000000000000    0.4375000000000001    0.8125000000000000 # O189
-  0.6875000000000000    0.6875000000000000    0.8125000000000000 # O190
-  0.9375000000000001    0.4375000000000001    0.8125000000000000 # O191
-  0.9375000000000001    0.6875000000000000    0.8125000000000000 # O192
-  0.9375000000000001    0.4374999999999999    0.0625000000000001 # O193
-  0.1875000000000001    0.6875000000000000    0.8125000000000000 # O194
-  0.8750000000000001    0.6079999999999999    0.1420000000000001 # O195
-  0.9375000000000001    0.9375000000000001    0.3125000000000000 # O196
-  0.9375000000000001    0.1875000000000001    0.3125000000000000 # O197
-  0.9375000000000001    0.9375000000000001    0.0625000000000001 # O198
-  0.9375000000000001    0.1875000000000001    0.0625000000000001 # O199
-  0.9375000000000001    0.9375000000000002    0.8125000000000000 # O200
-  0.9375000000000001    0.1875000000000001    0.8125000000000000 # O201
-  0.1875000000000001    0.9375000000000001    0.3125000000000000 # O202
-  0.1875000000000001    0.1875000000000001    0.3125000000000000 # O203
-  0.4375000000000001    0.9375000000000001    0.3125000000000000 # O204
-  0.4374999999999999    0.1875000000000001    0.3125000000000000 # O205
-  0.4375000000000001    0.9375000000000001    0.5624999999999999 # O206
-  0.6874999999999998    0.1875000000000001    0.3125000000000000 # O207
-  0.3749999999999998    0.1080000000000001    0.6419999999999998 # O208
-  0.9375000000000001    0.6875000000000000    0.5624999999999999 # O209
-  0.1875000000000001    0.6875000000000000    0.5624999999999999 # O210
-  0.9375000000000001    0.9375000000000001    0.5624999999999999 # O211
-  0.1875000000000001    0.9375000000000001    0.5624999999999999 # O212
-  0.9375000000000001    0.1875000000000001    0.5624999999999999 # O213
-  0.1875000000000001    0.1875000000000001    0.5624999999999999 # O214
-  0.9375000000000001    0.6874999999999998    0.3125000000000000 # O215
-  0.1875000000000001    0.6874999999999998    0.3125000000000000 # O216
-  0.9375000000000001    0.6874999999999998    0.0625000000000001 # O217
-  0.1875000000000001    0.6874999999999998    0.0625000000000001 # O218
-  0.0000000000000000    0.2499999999999999    0.1249999999999999 # O219
-  0.0000000000000000    0.2500000000000001    0.6250000000000000 # O220
-  0.1080000000000001    0.3579999999999999    0.1249999999999999 # O221
-  0.4374999999999999    0.1875000000000001    0.0625000000000001 # O222
-  0.6874999999999998    0.1875000000000001    0.0625000000000001 # O223
-  0.4374999999999999    0.4374999999999999    0.0625000000000001 # O224
-  0.6874999999999998    0.4374999999999999    0.0625000000000001 # O225
-  0.4375000000000001    0.6874999999999998    0.0625000000000001 # O226
-  0.6875000000000000    0.6874999999999998    0.0625000000000001 # O227
-  0.4375000000000001    0.1875000000000001    0.8125000000000000 # O228
-  0.6875000000000000    0.1875000000000001    0.8125000000000000 # O229
-  0.4374999999999999    0.1875000000000001    0.5624999999999999 # O230
-  0.6874999999999998    0.1875000000000001    0.5624999999999999 # O231
-  0.5000000000000000    0.7499999999999999    0.6250000000000000 # O232
-  0.5000000000000000    0.7499999999999999    0.1249999999999999 # O233
-  0.6080000000000001    0.8579999999999999    0.6250000000000000 # O234
-  0.8125000000000000    0.4375000000000001    0.8125000000000000 # O235
-  0.8125000000000000    0.4375000000000001    0.5624999999999999 # O236
-  0.8125000000000000    0.6875000000000000    0.8125000000000000 # O237
-  0.8125000000000000    0.6875000000000000    0.5624999999999999 # O238
-  0.8125000000000000    0.9375000000000002    0.8125000000000000 # O239
-  0.8125000000000000    0.9375000000000001    0.5624999999999999 # O240
-  0.5625000000000001    0.4375000000000001    0.8125000000000000 # O241
-  0.5624999999999999    0.4375000000000001    0.5624999999999999 # O242
-  0.3125000000000000    0.4375000000000001    0.8125000000000000 # O243
-  0.3125000000000000    0.4375000000000001    0.5624999999999999 # O244
-  0.3125000000000000    0.1875000000000001    0.8125000000000000 # O245
-  0.0625000000000001    0.4375000000000001    0.5624999999999999 # O246
-  0.3125000000000000    0.9375000000000001    0.3125000000000000 # O247
-  0.3125000000000000    0.9375000000000001    0.0625000000000001 # O248
-  0.3125000000000000    0.1875000000000001    0.3125000000000000 # O249
-  0.3125000000000000    0.1875000000000001    0.0625000000000001 # O250
-  0.3125000000000000    0.4374999999999999    0.3125000000000000 # O251
-  0.3125000000000000    0.4374999999999999    0.0625000000000001 # O252
-  0.0625000000000001    0.9375000000000001    0.3125000000000000 # O253
-  0.0625000000000001    0.9375000000000001    0.0625000000000001 # O254
-  0.8125000000000000    0.9375000000000001    0.3125000000000000 # O255
-  0.8125000000000000    0.9375000000000001    0.0625000000000001 # O256
-  0.8125000000000000    0.6874999999999998    0.3125000000000000 # O257
-  0.5625000000000001    0.9375000000000001    0.0625000000000001 # O258
-  0.0625000000000001    0.1875000000000001    0.9375000000000001 # O259
-  0.8125000000000000    0.1875000000000001    0.9375000000000001 # O260
-  0.0625000000000001    0.4375000000000001    0.9375000000000001 # O261
-  0.8125000000000000    0.4375000000000001    0.9375000000000001 # O262
-  0.0625000000000001    0.6875000000000000    0.9375000000000001 # O263
-  0.8125000000000000    0.6875000000000000    0.9375000000000001 # O264
-  0.0625000000000001    0.1875000000000001    0.1875000000000001 # O265
-  0.8125000000000000    0.1875000000000001    0.1875000000000001 # O266
-  0.0625000000000001    0.1875000000000001    0.4374999999999999 # O267
-  0.8125000000000000    0.1875000000000001    0.4374999999999999 # O268
-  0.0000000000000000    0.7499999999999999    0.3749999999999998 # O269
-  0.0000000000000000    0.7500000000000002    0.8750000000000001 # O270
-  0.8920000000000001    0.8579999999999999    0.3749999999999998 # O271
-  0.5625000000000001    0.6875000000000000    0.4374999999999999 # O272
-  0.3125000000000000    0.6875000000000000    0.4374999999999999 # O273
-  0.5625000000000001    0.9375000000000001    0.4374999999999999 # O274
-  0.3125000000000000    0.9375000000000001    0.4374999999999999 # O275
-  0.5624999999999999    0.1875000000000001    0.4374999999999999 # O276
-  0.3125000000000000    0.1875000000000001    0.4374999999999999 # O277
-  0.5625000000000001    0.6875000000000000    0.6874999999999998 # O278
-  0.3125000000000000    0.6875000000000000    0.6874999999999998 # O279
-  0.5625000000000001    0.6875000000000000    0.9375000000000001 # O280
-  0.3125000000000000    0.6875000000000000    0.9375000000000001 # O281
-  0.5000000000000000    0.2500000000000001    0.8750000000000001 # O282
-  0.5000000000000000    0.2500000000000001    0.3749999999999998 # O283
-  0.3920000000000000    0.3579999999999999    0.8750000000000001 # O284
-  0.1875000000000001    0.6875000000000000    0.4374999999999999 # O285
-  0.4375000000000001    0.6875000000000000    0.4374999999999999 # O286
-  0.1875000000000001    0.6875000000000000    0.6874999999999998 # O287
-  0.4375000000000001    0.6875000000000000    0.6874999999999998 # O288
-  0.1875000000000001    0.6875000000000000    0.9375000000000001 # O289
-  0.4375000000000001    0.6875000000000000    0.9375000000000001 # O290
-  0.1875000000000001    0.9375000000000001    0.4374999999999999 # O291
-  0.4375000000000001    0.9375000000000001    0.4374999999999999 # O292
-  0.1875000000000001    0.1875000000000001    0.4374999999999999 # O293
-  0.4374999999999999    0.1875000000000001    0.4374999999999999 # O294
-  0.6875000000000000    0.1875000000000001    0.9375000000000001 # O295
-  0.9375000000000001    0.1875000000000001    0.9375000000000001 # O296
-  0.6874999999999998    0.1875000000000001    0.1875000000000001 # O297
-  0.9375000000000001    0.1875000000000001    0.1875000000000001 # O298
-  0.6874999999999998    0.1875000000000001    0.4374999999999999 # O299
-  0.9375000000000001    0.1875000000000001    0.4374999999999999 # O300
-  0.6875000000000000    0.4375000000000001    0.9375000000000001 # O301
-  0.9375000000000001    0.4375000000000001    0.9375000000000001 # O302
-  0.6875000000000000    0.6875000000000000    0.9375000000000001 # O303
-  0.9375000000000001    0.6875000000000000    0.9375000000000001 # O304
-  0.4375000000000001    0.1875000000000001    0.6874999999999998 # O305
-  0.4375000000000001    0.4375000000000001    0.6874999999999998 # O306
-  0.6875000000000000    0.1875000000000001    0.6874999999999998 # O307
-  0.6875000000000000    0.4375000000000001    0.6874999999999998 # O308
-  0.9375000000000001    0.1875000000000001    0.6874999999999998 # O309
-  0.9375000000000001    0.4375000000000001    0.6874999999999998 # O310
-  0.4375000000000001    0.1875000000000001    0.9375000000000001 # O311
-  0.4375000000000001    0.4375000000000001    0.9375000000000001 # O312
-  0.4374999999999999    0.1875000000000001    0.1875000000000001 # O313
-  0.4374999999999999    0.4374999999999999    0.1875000000000001 # O314
-  0.9375000000000001    0.6874999999999998    0.1875000000000001 # O315
-  0.9375000000000001    0.9375000000000001    0.1875000000000001 # O316
-  0.1875000000000001    0.6874999999999998    0.1875000000000001 # O317
-  0.1875000000000001    0.9375000000000001    0.1875000000000001 # O318
-  0.4375000000000001    0.6874999999999998    0.1875000000000001 # O319
-  0.4375000000000001    0.9375000000000001    0.1875000000000001 # O320
-  0.9375000000000001    0.6875000000000000    0.4374999999999999 # O321
-  0.9375000000000001    0.9375000000000001    0.4374999999999999 # O322
-  0.9375000000000001    0.6875000000000000    0.6874999999999998 # O323
-  0.9375000000000001    0.9375000000000001    0.6874999999999998 # O324
-  0.5625000000000001    0.3125000000000000    0.6874999999999998 # O325
-  0.5625000000000001    0.0625000000000001    0.6874999999999998 # O326
-  0.3125000000000000    0.3125000000000000    0.6874999999999998 # O327
-  0.3125000000000000    0.0625000000000001    0.6874999999999998 # O328
-  0.0625000000000001    0.3125000000000000    0.6874999999999998 # O329
-  0.0625000000000001    0.0625000000000001    0.6874999999999998 # O330
-  0.5625000000000001    0.3125000000000002    0.9375000000000001 # O331
-  0.5625000000000001    0.0625000000000001    0.9375000000000001 # O332
-  0.5624999999999999    0.3125000000000000    0.1875000000000001 # O333
-  0.5624999999999999    0.0625000000000001    0.1875000000000001 # O334
-  0.8920000000000001    0.1420000000000001    0.1249999999999999 # O335
-  0.0625000000000001    0.8125000000000000    0.1875000000000001 # O336
-  0.0625000000000001    0.5624999999999999    0.1875000000000001 # O337
-  0.8125000000000000    0.8125000000000000    0.1875000000000001 # O338
-  0.8125000000000000    0.5624999999999999    0.1875000000000001 # O339
-  0.5625000000000001    0.8125000000000000    0.1875000000000001 # O340
-  0.5624999999999999    0.5624999999999999    0.1875000000000001 # O341
-  0.0625000000000001    0.8125000000000000    0.4374999999999999 # O342
-  0.0625000000000001    0.5625000000000001    0.4374999999999999 # O343
-  0.0625000000000001    0.8125000000000000    0.6874999999999998 # O344
-  0.0625000000000001    0.5625000000000001    0.6874999999999998 # O345
-  0.3920000000000000    0.6420000000000000    0.6250000000000000 # O346
-  0.1875000000000001    0.3125000000000000    0.0625000000000001 # O347
-  0.4374999999999999    0.3125000000000000    0.0625000000000001 # O348
-  0.1875000000000001    0.3125000000000000    0.8125000000000000 # O349
-  0.4375000000000001    0.3125000000000000    0.8125000000000000 # O350
-  0.1875000000000001    0.3125000000000000    0.5624999999999999 # O351
-  0.4374999999999999    0.3125000000000000    0.5624999999999999 # O352
-  0.1875000000000001    0.0625000000000001    0.0625000000000001 # O353
-  0.4374999999999999    0.0625000000000001    0.0625000000000001 # O354
-  0.1875000000000001    0.8125000000000000    0.0625000000000001 # O355
-  0.4375000000000001    0.8125000000000000    0.0625000000000001 # O356
-  0.3579999999999999    0.8750000000000001    0.3920000000000000 # O357
-  0.6875000000000000    0.8125000000000000    0.5624999999999999 # O358
-  0.9375000000000001    0.8125000000000000    0.5624999999999999 # O359
-  0.6875000000000000    0.8125000000000000    0.3125000000000000 # O360
-  0.9375000000000001    0.8125000000000000    0.3125000000000000 # O361
-  0.6875000000000000    0.8125000000000000    0.0625000000000001 # O362
-  0.9375000000000001    0.8125000000000000    0.0625000000000001 # O363
-  0.6874999999999998    0.5625000000000001    0.5624999999999999 # O364
-  0.9375000000000001    0.5625000000000001    0.5624999999999999 # O365
-  0.6874999999999998    0.3125000000000000    0.5624999999999999 # O366
-  0.9375000000000001    0.3125000000000000    0.5624999999999999 # O367
-  0.8579999999999999    0.3750000000000001    0.8920000000000001 # O368
-  0.0625000000000001    0.1875000000000001    0.3125000000000000 # O369
-  0.0625000000000001    0.4374999999999999    0.3125000000000000 # O370
-  0.8125000000000000    0.1875000000000001    0.3125000000000000 # O371
-  0.8125000000000000    0.4374999999999999    0.3125000000000000 # O372
-  0.5624999999999999    0.1875000000000001    0.3125000000000000 # O373
-  0.5624999999999999    0.4374999999999999    0.3125000000000000 # O374
-  0.0625000000000001    0.1875000000000001    0.0625000000000001 # O375
-  0.0625000000000001    0.4374999999999999    0.0625000000000001 # O376
-  0.0625000000000001    0.1875000000000001    0.8125000000000000 # O377
-  0.0625000000000001    0.4375000000000001    0.8125000000000000 # O378
-  0.5625000000000001    0.6875000000000000    0.8125000000000000 # O379
-  0.5625000000000001    0.9375000000000002    0.8125000000000000 # O380
-  0.3125000000000000    0.6875000000000000    0.8125000000000000 # O381
-  0.3125000000000000    0.9375000000000002    0.8125000000000000 # O382
-  0.0625000000000001    0.6875000000000000    0.8125000000000000 # O383
-  0.0625000000000001    0.9375000000000002    0.8125000000000000 # O384
-  0.5625000000000001    0.6875000000000000    0.5624999999999999 # O385
-  0.5625000000000001    0.9375000000000001    0.5624999999999999 # O386
-  0.5625000000000001    0.6874999999999998    0.3125000000000000 # O387
-  0.5625000000000001    0.9375000000000001    0.3125000000000000 # O388
-  0.8125000000000000    0.8125000000000000    0.4374999999999999 # O389
-  0.5625000000000001    0.8125000000000000    0.4374999999999999 # O390
-  0.8125000000000000    0.8125000000000000    0.6874999999999998 # O391
-  0.5625000000000001    0.8125000000000000    0.6874999999999998 # O392
-  0.8125000000000000    0.8125000000000000    0.9375000000000001 # O393
-  0.5625000000000001    0.8125000000000000    0.9375000000000001 # O394
-  0.8125000000000000    0.5625000000000001    0.4374999999999999 # O395
-  0.5624999999999999    0.5625000000000001    0.4374999999999999 # O396
-  0.8125000000000000    0.3125000000000000    0.4374999999999999 # O397
-  0.5624999999999999    0.3125000000000000    0.4374999999999999 # O398
-  0.3125000000000000    0.3125000000000002    0.9375000000000001 # O399
-  0.0625000000000001    0.3125000000000002    0.9375000000000001 # O400
-  0.3125000000000000    0.3125000000000000    0.1875000000000001 # O401
-  0.0625000000000001    0.3125000000000000    0.1875000000000001 # O402
-  0.3125000000000000    0.3125000000000000    0.4374999999999999 # O403
-  0.0625000000000001    0.3125000000000000    0.4374999999999999 # O404
-  0.3125000000000000    0.0625000000000001    0.9375000000000001 # O405
-  0.0625000000000001    0.0625000000000001    0.9375000000000001 # O406
-  0.3125000000000000    0.8125000000000000    0.9375000000000001 # O407
-  0.0625000000000001    0.8125000000000000    0.9375000000000001 # O408
-  0.3125000000000000    0.6875000000000000    0.5624999999999999 # O409
-  0.0625000000000001    0.6875000000000000    0.5624999999999999 # O410
-  0.3125000000000000    0.6874999999999998    0.3125000000000000 # O411
-  0.0625000000000001    0.6874999999999998    0.3125000000000000 # O412
-  0.3125000000000000    0.6874999999999998    0.0625000000000001 # O413
-  0.0625000000000001    0.6874999999999998    0.0625000000000001 # O414
-  0.3125000000000000    0.9375000000000001    0.5624999999999999 # O415
-  0.0625000000000001    0.9375000000000001    0.5624999999999999 # O416
-  0.3125000000000000    0.1875000000000001    0.5624999999999999 # O417
-  0.0625000000000001    0.1875000000000001    0.5624999999999999 # O418
-  0.1420000000000001    0.1250000000000002    0.8920000000000001 # O419
-  0.8125000000000000    0.1875000000000001    0.0625000000000001 # O420
-  0.5624999999999999    0.1875000000000001    0.0625000000000001 # O421
-  0.8125000000000000    0.1875000000000001    0.8125000000000000 # O422
-  0.5625000000000001    0.1875000000000001    0.8125000000000000 # O423
-  0.8125000000000000    0.1875000000000001    0.5624999999999999 # O424
-  0.5624999999999999    0.1875000000000001    0.5624999999999999 # O425
-  0.8125000000000000    0.4374999999999999    0.0625000000000001 # O426
-  0.5624999999999999    0.4374999999999999    0.0625000000000001 # O427
-  0.8125000000000000    0.6874999999999998    0.0625000000000001 # O428
-  0.5625000000000001    0.6874999999999998    0.0625000000000001 # O429
-  0.6419999999999998    0.6250000000000000    0.3920000000000000 # O430
-  0.4375000000000001    0.8125000000000000    0.8125000000000000 # O431
-  0.4375000000000001    0.5625000000000001    0.8125000000000000 # O432
-  0.6875000000000000    0.8125000000000000    0.8125000000000000 # O433
-  0.6875000000000000    0.5625000000000001    0.8125000000000000 # O434
-  0.9375000000000001    0.8125000000000000    0.8125000000000000 # O435
-  0.9375000000000001    0.5625000000000001    0.8125000000000000 # O436
-  0.4375000000000001    0.8125000000000000    0.5624999999999999 # O437
-  0.4374999999999999    0.5625000000000001    0.5624999999999999 # O438
-  0.4375000000000001    0.8125000000000000    0.3125000000000000 # O439
-  0.4374999999999999    0.5624999999999999    0.3125000000000000 # O440
-  0.1080000000000001    0.6420000000000000    0.3749999999999998 # O441
-  0.9375000000000001    0.3125000000000000    0.3125000000000000 # O442
-  0.9375000000000001    0.0625000000000001    0.3125000000000000 # O443
-  0.1875000000000001    0.3125000000000000    0.3125000000000000 # O444
-  0.1875000000000001    0.0625000000000001    0.3125000000000000 # O445
-  0.4374999999999999    0.3125000000000000    0.3125000000000000 # O446
-  0.4374999999999999    0.0625000000000001    0.3125000000000000 # O447
-  0.9375000000000001    0.3125000000000000    0.0625000000000001 # O448
-  0.9375000000000001    0.0625000000000001    0.0625000000000001 # O449
-  0.9375000000000001    0.3125000000000000    0.8125000000000000 # O450
-  0.9375000000000001    0.0625000000000001    0.8125000000000000 # O451
-  0.6080000000000001    0.1420000000000001    0.8750000000000001 # O452
-  0.1875000000000001    0.9375000000000001    0.0625000000000001 # O453
-  0.1875000000000001    0.9375000000000002    0.8125000000000000 # O454
-  0.4375000000000001    0.9375000000000001    0.0625000000000001 # O455
-  0.4375000000000001    0.9375000000000002    0.8125000000000000 # O456
-  0.6875000000000000    0.9375000000000001    0.0625000000000001 # O457
-  0.6875000000000000    0.9375000000000002    0.8125000000000000 # O458
-  0.1875000000000001    0.1875000000000001    0.0625000000000001 # O459
-  0.1875000000000001    0.1875000000000001    0.8125000000000000 # O460
-  0.1875000000000001    0.4374999999999999    0.0625000000000001 # O461
-  0.1875000000000001    0.4375000000000001    0.8125000000000000 # O462
-  0.6874999999999998    0.4375000000000001    0.5624999999999999 # O463
-  0.6874999999999998    0.4374999999999999    0.3125000000000000 # O464
-  0.9375000000000001    0.4375000000000001    0.5624999999999999 # O465
-  0.9375000000000001    0.4374999999999999    0.3125000000000000 # O466
-  0.1875000000000001    0.4375000000000001    0.5624999999999999 # O467
-  0.1875000000000001    0.4374999999999999    0.3125000000000000 # O468
-  0.6875000000000000    0.6875000000000000    0.5624999999999999 # O469
-  0.6875000000000000    0.6874999999999998    0.3125000000000000 # O470
-  0.6875000000000000    0.9375000000000001    0.5624999999999999 # O471
-  0.6875000000000000    0.9375000000000001    0.3125000000000000 # O472
-  0.8125000000000000    0.5624999999999999    0.0625000000000001 # O473
-  0.8125000000000000    0.5625000000000001    0.8125000000000000 # O474
-  0.5624999999999999    0.5624999999999999    0.0625000000000001 # O475
-  0.5625000000000001    0.5625000000000001    0.8125000000000000 # O476
-  0.3125000000000000    0.5624999999999999    0.0625000000000001 # O477
-  0.3125000000000000    0.5625000000000001    0.8125000000000000 # O478
-  0.8125000000000000    0.3125000000000000    0.0625000000000001 # O479
-  0.8125000000000000    0.3125000000000000    0.8125000000000000 # O480
-  0.8125000000000000    0.0625000000000001    0.0625000000000001 # O481
-  0.8125000000000000    0.0625000000000001    0.8125000000000000 # O482
-  0.0625000000000001    0.0625000000000001    0.0625000000000001 # O483
-  0.8125000000000000    0.8125000000000000    0.8125000000000000 # O484
-  0.3125000000000000    0.0625000000000001    0.5624999999999999 # O485
-  0.3125000000000000    0.0625000000000001    0.3125000000000000 # O486
-  0.0625000000000001    0.0625000000000001    0.5624999999999999 # O487
-  0.0625000000000001    0.0625000000000001    0.3125000000000000 # O488
-  0.8125000000000000    0.0625000000000001    0.5624999999999999 # O489
-  0.8125000000000000    0.0625000000000001    0.3125000000000000 # O490
-  0.3125000000000000    0.8125000000000000    0.5624999999999999 # O491
-  0.3125000000000000    0.8125000000000000    0.3125000000000000 # O492
-  0.3125000000000000    0.5625000000000001    0.5624999999999999 # O493
-  0.3125000000000000    0.5624999999999999    0.3125000000000000 # O494
-  0.5624999999999999    0.5625000000000001    0.5624999999999999 # O495
-  0.3125000000000000    0.3125000000000000    0.3125000000000000 # O496
-  0.5625000000000001    0.9375000000000001    0.6874999999999998 # O497
-  0.5625000000000001    0.1875000000000001    0.6874999999999998 # O498
-  0.5625000000000001    0.9375000000000002    0.9375000000000001 # O499
-  0.5625000000000001    0.1875000000000001    0.9375000000000001 # O500
-  0.5625000000000001    0.9375000000000001    0.1875000000000001 # O501
-  0.5624999999999999    0.1875000000000001    0.1875000000000001 # O502
-  0.3125000000000000    0.9375000000000001    0.6874999999999998 # O503
-  0.3125000000000000    0.1875000000000001    0.6874999999999998 # O504
-  0.0625000000000001    0.9375000000000001    0.6874999999999998 # O505
-  0.0625000000000001    0.1875000000000001    0.6874999999999998 # O506
-  0.0625000000000001    0.4374999999999999    0.1875000000000001 # O507
-  0.0625000000000001    0.6874999999999998    0.1875000000000001 # O508
-  0.0625000000000001    0.4375000000000001    0.4374999999999999 # O509
-  0.0625000000000001    0.6875000000000000    0.4374999999999999 # O510
-  0.0625000000000001    0.4375000000000001    0.6874999999999998 # O511
-  0.0625000000000001    0.6875000000000000    0.6874999999999998 # O512
-  0.8125000000000000    0.4374999999999999    0.1875000000000001 # O513
-  0.8125000000000000    0.6874999999999998    0.1875000000000001 # O514
-  0.5624999999999999    0.4374999999999999    0.1875000000000001 # O515
-  0.5625000000000001    0.6874999999999998    0.1875000000000001 # O516
-  0.5625000000000001    0.0625000000000001    0.8125000000000000 # O517
-  0.5625000000000001    0.8125000000000000    0.8125000000000000 # O518
-  0.5624999999999999    0.0625000000000001    0.5624999999999999 # O519
-  0.5625000000000001    0.8125000000000000    0.5624999999999999 # O520
-  0.5624999999999999    0.0625000000000001    0.3125000000000000 # O521
-  0.5625000000000001    0.8125000000000000    0.3125000000000000 # O522
-  0.3125000000000000    0.0625000000000001    0.8125000000000000 # O523
-  0.3125000000000000    0.8125000000000000    0.8125000000000000 # O524
-  0.0625000000000001    0.0625000000000001    0.8125000000000000 # O525
-  0.0625000000000001    0.8125000000000000    0.8125000000000000 # O526
-  0.0625000000000001    0.5624999999999999    0.3125000000000000 # O527
-  0.0625000000000001    0.3125000000000000    0.3125000000000000 # O528
-  0.0625000000000001    0.5624999999999999    0.0625000000000001 # O529
-  0.0625000000000001    0.3125000000000000    0.0625000000000001 # O530
-  0.0625000000000001    0.5625000000000001    0.8125000000000000 # O531
-  0.0625000000000001    0.3125000000000000    0.8125000000000000 # O532
-  0.8125000000000000    0.5624999999999999    0.3125000000000000 # O533
-  0.8125000000000000    0.3125000000000000    0.3125000000000000 # O534
-  0.5624999999999999    0.5624999999999999    0.3125000000000000 # O535
-  0.5624999999999999    0.3125000000000000    0.3125000000000000 # O536
-  0.4375000000000001    0.8125000000000000    0.4374999999999999 # O537
-  0.6875000000000000    0.8125000000000000    0.4374999999999999 # O538
-  0.4374999999999999    0.5625000000000001    0.4374999999999999 # O539
-  0.6874999999999998    0.5625000000000001    0.4374999999999999 # O540
-  0.4374999999999999    0.3125000000000000    0.4374999999999999 # O541
-  0.6874999999999998    0.3125000000000000    0.4374999999999999 # O542
-  0.4375000000000001    0.8125000000000000    0.6874999999999998 # O543
-  0.6875000000000000    0.8125000000000000    0.6874999999999998 # O544
-  0.4375000000000001    0.8125000000000000    0.9375000000000001 # O545
-  0.6875000000000000    0.8125000000000000    0.9375000000000001 # O546
-  0.9375000000000001    0.3125000000000002    0.9375000000000001 # O547
-  0.1875000000000001    0.3125000000000002    0.9375000000000001 # O548
-  0.9375000000000001    0.0625000000000001    0.9375000000000001 # O549
-  0.1875000000000001    0.0625000000000001    0.9375000000000001 # O550
-  0.9375000000000001    0.8125000000000000    0.9375000000000001 # O551
-  0.1875000000000001    0.8125000000000000    0.9375000000000001 # O552
-  0.9375000000000001    0.3125000000000000    0.1875000000000001 # O553
-  0.1875000000000001    0.3125000000000000    0.1875000000000001 # O554
-  0.9375000000000001    0.3125000000000000    0.4374999999999999 # O555
-  0.1875000000000001    0.3125000000000000    0.4374999999999999 # O556
-  0.0625000000000001    0.8125000000000000    0.5624999999999999 # O557
-  0.8125000000000000    0.8125000000000000    0.5624999999999999 # O558
-  0.0625000000000001    0.5625000000000001    0.5624999999999999 # O559
-  0.8125000000000000    0.5625000000000001    0.5624999999999999 # O560
-  0.0625000000000001    0.3125000000000000    0.5624999999999999 # O561
-  0.8125000000000000    0.3125000000000000    0.5624999999999999 # O562
-  0.0625000000000001    0.8125000000000000    0.3125000000000000 # O563
-  0.8125000000000000    0.8125000000000000    0.3125000000000000 # O564
-  0.0625000000000001    0.8125000000000000    0.0625000000000001 # O565
-  0.8125000000000000    0.8125000000000000    0.0625000000000001 # O566
-  0.5624999999999999    0.3125000000000000    0.0625000000000001 # O567
-  0.3125000000000000    0.3125000000000000    0.0625000000000001 # O568
-  0.5624999999999999    0.0625000000000001    0.0625000000000001 # O569
-  0.3125000000000000    0.0625000000000001    0.0625000000000001 # O570
-  0.5625000000000001    0.8125000000000000    0.0625000000000001 # O571
-  0.3125000000000000    0.8125000000000000    0.0625000000000001 # O572
-  0.5625000000000001    0.3125000000000000    0.8125000000000000 # O573
-  0.3125000000000000    0.3125000000000000    0.8125000000000000 # O574
-  0.5624999999999999    0.3125000000000000    0.5624999999999999 # O575
-  0.3125000000000000    0.3125000000000000    0.5624999999999999 # O576
diff --git a/test/functional/python/data/cubic/POSCAR-214-2 b/test/functional/python/data/cubic/POSCAR-214-2
deleted file mode 100644
index 089317714..000000000
--- a/test/functional/python/data/cubic/POSCAR-214-2
+++ /dev/null
@@ -1,63 +0,0 @@
-$cell vectors
-1.0
- 12.3149942052780883    0.0000000000000000    0.0000000000000000
-  0.0000000000000000   12.3149942052780883    0.0000000000000000
-  0.0000000000000000    0.0000000000000000   12.3149942052780883
- 8 24 24
-Direct
-  0.1250000000000000    0.1250000000000000    0.1250000000000000 # P1
-  0.6250000000000000    0.6250000000000000    0.6250000000000000 # P2
-  0.1250000000000000    0.8750000000000001    0.3750000000000001 # P3
-  0.6250000000000000    0.3750000000000001    0.8750000000000001 # P4
-  0.8750000000000001    0.3750000000000001    0.1250000000000000 # P5
-  0.3750000000000001    0.8750000000000001    0.6250000000000000 # P6
-  0.3750000000000001    0.1250000000000000    0.8750000000000001 # P7
-  0.8750000000000001    0.6250000000000000    0.3750000000000001 # P8
-  0.1250000000000000    0.3840000000000002    0.8660000000000002 # I1
-  0.6250000000000000    0.8839999999999998    0.3659999999999998 # I2
-  0.8660000000000002    0.8750000000000001    0.1160000000000002 # I3
-  0.3660000000000002    0.3750000000000001    0.6159999999999998 # I4
-  0.8750000000000001    0.1160000000000002    0.8660000000000002 # I5
-  0.3750000000000001    0.6160000000000002    0.3659999999999998 # I6
-  0.6340000000000001    0.1250000000000000    0.6159999999999998 # I7
-  0.1340000000000002    0.6250000000000000    0.1160000000000002 # I8
-  0.3750000000000001    0.3840000000000002    0.1339999999999998 # I9
-  0.8750000000000001    0.8839999999999998    0.6340000000000001 # I10
-  0.1250000000000000    0.6160000000000002    0.6340000000000001 # I11
-  0.6250000000000000    0.1160000000000002    0.1339999999999998 # I12
-  0.6160000000000002    0.6340000000000001    0.1250000000000000 # I13
-  0.1160000000000002    0.1340000000000002    0.6250000000000000 # I14
-  0.3840000000000002    0.1340000000000002    0.3750000000000001 # I15
-  0.8839999999999998    0.6340000000000001    0.8750000000000001 # I16
-  0.8660000000000002    0.1250000000000000    0.3840000000000002 # I17
-  0.3660000000000002    0.6250000000000000    0.8839999999999998 # I18
-  0.3840000000000002    0.8660000000000002    0.1250000000000000 # I19
-  0.8839999999999998    0.3660000000000002    0.6250000000000000 # I20
-  0.1160000000000002    0.8660000000000002    0.8750000000000001 # I21
-  0.6159999999999998    0.3660000000000002    0.3750000000000001 # I22
-  0.1340000000000002    0.3750000000000001    0.3840000000000002 # I23
-  0.6340000000000001    0.8750000000000001    0.8839999999999998 # I24
-  0.1250000000000000    0.1080000000000000    0.3580000000000000 # Ca1
-  0.6250000000000000    0.6080000000000000    0.8580000000000001 # Ca2
-  0.1420000000000000    0.8750000000000001    0.6080000000000000 # Ca3
-  0.6420000000000000    0.3750000000000001    0.1080000000000000 # Ca4
-  0.8750000000000001    0.3920000000000000    0.3580000000000000 # Ca5
-  0.3750000000000001    0.8920000000000001    0.8580000000000001 # Ca6
-  0.3580000000000000    0.1250000000000000    0.1080000000000000 # Ca7
-  0.8580000000000001    0.6250000000000000    0.6080000000000000 # Ca8
-  0.1250000000000000    0.8920000000000001    0.1420000000000000 # Ca9
-  0.6250000000000000    0.3920000000000000    0.6420000000000000 # Ca10
-  0.8750000000000001    0.6080000000000000    0.1420000000000000 # Ca11
-  0.3750000000000001    0.1080000000000000    0.6420000000000000 # Ca12
-  0.1080000000000000    0.3580000000000000    0.1250000000000000 # Ca13
-  0.6080000000000000    0.8580000000000001    0.6250000000000000 # Ca14
-  0.8920000000000001    0.8580000000000001    0.3750000000000001 # Ca15
-  0.3920000000000000    0.3580000000000000    0.8750000000000001 # Ca16
-  0.8920000000000001    0.1420000000000000    0.1250000000000000 # Ca17
-  0.3920000000000000    0.6420000000000000    0.6250000000000000 # Ca18
-  0.3580000000000000    0.8750000000000001    0.3920000000000000 # Ca19
-  0.8580000000000001    0.3750000000000001    0.8920000000000001 # Ca20
-  0.1420000000000000    0.1250000000000000    0.8920000000000001 # Ca21
-  0.6420000000000000    0.6250000000000000    0.3920000000000000 # Ca22
-  0.1080000000000000    0.6420000000000000    0.3750000000000001 # Ca23
-  0.6080000000000000    0.1420000000000000    0.8750000000000001 # Ca24
diff --git a/test/functional/python/data/cubic/POSCAR-215 b/test/functional/python/data/cubic/POSCAR-215
deleted file mode 100644
index e9731b607..000000000
--- a/test/functional/python/data/cubic/POSCAR-215
+++ /dev/null
@@ -1,15 +0,0 @@
-$cell vectors
-1.0
-  5.3929974623682275    0.0000000000000000    0.0000000000000000
-  0.0000000000000000    5.3929974623682275    0.0000000000000000
-  0.0000000000000000    0.0000000000000000    5.3929974623682275
- 1 3 4
-Direct
-  0.0000000000000000    0.0000000000000000    0.0000000000000000 # V1
-  0.5000000000000004    0.0000000000000000    0.0000000000000000 # Cu1
-  0.0000000000000000    0.5000000000000004    0.0000000000000000 # Cu2
-  0.0000000000000000    0.0000000000000000    0.5000000000000004 # Cu3
-  0.2371999999999996    0.2372000000000005    0.2371999999999996 # S1
-  0.2372000000000005    0.7628000000000003    0.7628000000000003 # S2
-  0.7628000000000003    0.7628000000000003    0.2371999999999996 # S3
-  0.7628000000000003    0.2372000000000005    0.7628000000000003 # S4
diff --git a/test/functional/python/data/cubic/POSCAR-215-2 b/test/functional/python/data/cubic/POSCAR-215-2
deleted file mode 100644
index 6086b8cda..000000000
--- a/test/functional/python/data/cubic/POSCAR-215-2
+++ /dev/null
@@ -1,60 +0,0 @@
-$cell vectors
-1.0
-  8.3199960850924626    0.0000000000000000    0.0000000000000000
-  0.0000000000000000    8.3199960850924626    0.0000000000000000
-  0.0000000000000000    0.0000000000000000    8.3199960850924626
- 7 32 14
-Direct
-  0.3560000000000004    0.3560000000000004    0.3560000000000004 # W1
-  0.5000000000000000    0.0000000000000000    0.0000000000000000 # W2
-  0.3560000000000004    0.6440000000000002    0.6440000000000002 # W3
-  0.0000000000000000    0.5000000000000000    0.0000000000000000 # W4
-  0.6440000000000002    0.6440000000000002    0.3560000000000004 # W5
-  0.6440000000000002    0.3560000000000004    0.6440000000000002 # W6
-  0.0000000000000000    0.0000000000000000    0.5000000000000000 # W7
-  0.1250000000000000    0.1250000000000000    0.6250000000000001 # O1
-  0.3679999999999998    0.3679999999999998    0.1320000000000003 # O2
-  0.6200000000000003    0.6200000000000003    0.6200000000000003 # O3
-  0.1299999999999998    0.1299999999999998    0.1299999999999998 # O4
-  0.1250000000000000   -0.1250000000000000    0.3750000000000001 # O5
-  0.3680000000000004    0.6320000000000002    0.8680000000000005 # O6
-  0.6200000000000003    0.3800000000000004    0.3799999999999998 # O7
-  0.1300000000000004    0.8700000000000002    0.8700000000000002 # O8
- -0.1250000000000000   -0.1250000000000000    0.6250000000000001 # O9
-  0.6320000000000002    0.6320000000000002    0.1320000000000003 # O10
-  0.3800000000000004    0.3800000000000004    0.6200000000000003 # O11
-  0.8700000000000002    0.8700000000000002    0.1299999999999998 # O12
- -0.1250000000000000    0.1250000000000000    0.3750000000000001 # O13
-  0.6320000000000002    0.3680000000000004    0.8680000000000005 # O14
-  0.3800000000000004    0.6200000000000003    0.3799999999999998 # O15
-  0.8700000000000002    0.1300000000000004    0.8700000000000002 # O16
- -0.1250000000000000    0.6250000000000001   -0.1250000000000000 # O17
-  0.6320000000000002    0.1320000000000003    0.6320000000000002 # O18
- -0.1250000000000000    0.3750000000000001    0.1250000000000000 # O19
-  0.6320000000000002    0.8680000000000005    0.3679999999999998 # O20
-  0.3750000000000001   -0.1250000000000000    0.1250000000000000 # O21
-  0.8680000000000005    0.6320000000000002    0.3679999999999998 # O22
-  0.6250000000000001   -0.1250000000000000   -0.1250000000000000 # O23
-  0.1320000000000003    0.6320000000000002    0.6320000000000002 # O24
-  0.6250000000000001    0.1250000000000000    0.1250000000000000 # O25
-  0.1320000000000003    0.3680000000000004    0.3679999999999998 # O26
-  0.1250000000000000    0.6250000000000001    0.1250000000000000 # O27
-  0.3679999999999998    0.1320000000000003    0.3679999999999998 # O28
-  0.3750000000000001    0.1250000000000000   -0.1250000000000000 # O29
-  0.8680000000000005    0.3680000000000004    0.6320000000000002 # O30
-  0.1250000000000000    0.3750000000000001   -0.1250000000000000 # O31
-  0.3680000000000004    0.8680000000000005    0.6320000000000002 # O32
-  0.2300000000000002    0.0000000000000000    0.0000000000000000 # Li1
-  0.2500000000000000    0.2500000000000000    0.2500000000000000 # Li2
-  0.5000000000000000    0.5000000000000000    0.0000000000000000 # Li3
-  0.5000000000000000    0.5000000000000000    0.5000000000000000 # Li4
-  0.0000000000000000    0.7700000000000006    0.0000000000000000 # Li5
-  0.2500000000000000    0.7500000000000001    0.7500000000000001 # Li6
-  0.7700000000000006    0.0000000000000000    0.0000000000000000 # Li7
-  0.7500000000000001    0.7500000000000001    0.2500000000000000 # Li8
-  0.0000000000000000    0.2300000000000002    0.0000000000000000 # Li9
-  0.7500000000000001    0.2500000000000000    0.7500000000000001 # Li10
-  0.5000000000000000    0.0000000000000000    0.5000000000000000 # Li11
-  0.0000000000000000    0.0000000000000000    0.2300000000000002 # Li12
-  0.0000000000000000    0.5000000000000000    0.5000000000000000 # Li13
-  0.0000000000000000    0.0000000000000000    0.7700000000000006 # Li14
diff --git a/test/functional/python/data/cubic/POSCAR-216 b/test/functional/python/data/cubic/POSCAR-216
deleted file mode 100644
index 33e92ac1a..000000000
--- a/test/functional/python/data/cubic/POSCAR-216
+++ /dev/null
@@ -1,31 +0,0 @@
-$cell vectors
-1.0
-  7.1759966233922485    0.0000000000000000    0.0000000000000000
-  0.0000000000000000    7.1759966233922485    0.0000000000000000
-  0.0000000000000000    0.0000000000000000    7.1759966233922485
- 4 4 16
-Direct
-  0.7500000000000000    0.7500000000000006    0.7500000000000000 # Zn1
-  0.2500000000000002    0.7500000000000000    0.2500000000000002 # Zn2
-  0.2500000000000002    0.2500000000000002    0.7500000000000000 # Zn3
-  0.7500000000000000    0.2500000000000002    0.2500000000000002 # Zn4
-  0.0000000000000000    0.0000000000000000    0.0000000000000000 # S1
-  0.5000000000000004    0.5000000000000004    0.0000000000000000 # S2
-  0.0000000000000000    0.5000000000000004    0.5000000000000004 # S3
-  0.5000000000000004    0.0000000000000000    0.5000000000000004 # S4
-  0.8750000000000004    0.8750000000000004    0.8750000000000004 # O1
-  0.8750000000000004    0.3750000000000000    0.3750000000000000 # O2
-  0.3750000000000000    0.8750000000000004    0.3750000000000000 # O3
-  0.3750000000000000    0.3750000000000000    0.8750000000000004 # O4
-  0.8750000000000004    0.6250000000000000    0.6250000000000000 # O5
-  0.1249999999999997    0.8750000000000004    0.1249999999999997 # O6
-  0.1249999999999997    0.3750000000000000    0.6250000000000000 # O7
-  0.6250000000000000    0.8750000000000004    0.6250000000000000 # O8
-  0.6250000000000000    0.3750000000000000    0.1249999999999997 # O9
-  0.8750000000000004    0.1249999999999997    0.1249999999999997 # O10
-  0.3750000000000000    0.1250000000000005    0.6250000000000000 # O11
-  0.3750000000000000    0.6250000000000000    0.1249999999999997 # O12
-  0.1249999999999997    0.1250000000000005    0.8750000000000004 # O13
-  0.1249999999999997    0.6250000000000000    0.3750000000000000 # O14
-  0.6250000000000000    0.1249999999999997    0.3750000000000000 # O15
-  0.6250000000000000    0.6250000000000000    0.8750000000000004 # O16
diff --git a/test/functional/python/data/cubic/POSCAR-216-2 b/test/functional/python/data/cubic/POSCAR-216-2
deleted file mode 100644
index e5b4c0b0a..000000000
--- a/test/functional/python/data/cubic/POSCAR-216-2
+++ /dev/null
@@ -1,55 +0,0 @@
-$cell vectors
-1.0
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-  0.0000000000000000    7.5769964347050003    0.0000000000000000
-  0.0000000000000000    0.0000000000000000    7.5769964347050003
- 4 16 28
-Direct
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-  0.0000000000000000    0.4999999999999999    0.4999999999999999 # Te2
-  0.4999999999999999    0.0000000000000000    0.4999999999999999 # Te3
-  0.4999999999999999    0.4999999999999999    0.0000000000000000 # Te4
-  0.6270000000000000    0.6270000000000000    0.6270000000000000 # Be1
-  0.6270000000000000    0.1270000000000001    0.1270000000000001 # Be2
-  0.1270000000000001    0.6270000000000000    0.1270000000000001 # Be3
-  0.1270000000000001    0.1270000000000001    0.6270000000000000 # Be4
-  0.6270000000000000    0.3729999999999998    0.3729999999999998 # Be5
-  0.6270000000000000    0.8730000000000003    0.8730000000000003 # Be6
-  0.1270000000000001    0.3729999999999998    0.8730000000000003 # Be7
-  0.1270000000000001    0.8730000000000003    0.3729999999999998 # Be8
-  0.3729999999999998    0.3729999999999998    0.6270000000000000 # Be9
-  0.3729999999999998    0.8730000000000003    0.1270000000000001 # Be10
-  0.8730000000000003    0.3729999999999998    0.1270000000000001 # Be11
-  0.8730000000000003    0.8730000000000003    0.6270000000000000 # Be12
-  0.3729999999999998    0.6270000000000000    0.3729999999999998 # Be13
-  0.3729999999999998    0.1270000000000001    0.8730000000000003 # Be14
-  0.8730000000000003    0.6270000000000000    0.8730000000000003 # Be15
-  0.8730000000000003    0.1270000000000001    0.3729999999999998 # Be16
-  0.2531999999999996    0.0000000000000000    0.0000000000000000 # O1
-  0.7500000000000002    0.7500000000000002    0.7500000000000002 # O2
-  0.2532000000000003    0.4999999999999999    0.4999999999999999 # O3
-  0.7500000000000002    0.2500000000000003    0.2500000000000003 # O4
-  0.7532000000000001    0.0000000000000000    0.4999999999999999 # O5
-  0.2500000000000003    0.7500000000000002    0.2500000000000003 # O6
-  0.7532000000000001    0.4999999999999999    0.0000000000000000 # O7
-  0.2500000000000003    0.2500000000000003    0.7500000000000002 # O8
-  0.0000000000000000   -0.2531999999999996    0.0000000000000000 # O9
-  0.0000000000000000    0.2468000000000003    0.4999999999999999 # O10
-  0.4999999999999999   -0.2531999999999996    0.4999999999999999 # O11
-  0.4999999999999999    0.2468000000000003    0.0000000000000000 # O12
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- -0.2531999999999996    0.4999999999999999    0.4999999999999999 # O14
-  0.2468000000000003    0.0000000000000000    0.4999999999999999 # O15
-  0.2468000000000003    0.4999999999999999    0.0000000000000000 # O16
-  0.0000000000000000    0.2531999999999996    0.0000000000000000 # O17
-  0.0000000000000000    0.7532000000000001    0.4999999999999999 # O18
-  0.4999999999999999    0.2532000000000003    0.4999999999999999 # O19
-  0.4999999999999999    0.7532000000000001    0.0000000000000000 # O20
-  0.0000000000000000    0.0000000000000000    0.2531999999999996 # O21
-  0.0000000000000000    0.4999999999999999    0.7532000000000001 # O22
-  0.4999999999999999    0.0000000000000000    0.7532000000000001 # O23
-  0.4999999999999999    0.4999999999999999    0.2531999999999996 # O24
-  0.0000000000000000    0.0000000000000000   -0.2531999999999996 # O25
-  0.0000000000000000    0.4999999999999999    0.2468000000000003 # O26
-  0.4999999999999999    0.0000000000000000    0.2468000000000003 # O27
-  0.4999999999999999    0.4999999999999999   -0.2531999999999996 # O28
diff --git a/test/functional/python/data/cubic/POSCAR-217 b/test/functional/python/data/cubic/POSCAR-217
deleted file mode 100644
index 877eb45cd..000000000
--- a/test/functional/python/data/cubic/POSCAR-217
+++ /dev/null
@@ -1,71 +0,0 @@
-$cell vectors
-1.0
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-  0.0000000000000000   12.6999940241195048    0.0000000000000000
-  0.0000000000000000    0.0000000000000000   12.6999940241195048
- 8 24 32
-Direct
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-  0.7712999999999997    0.7713000000000001    0.7712999999999997 # Te2
-  0.2713000000000002    0.7287000000000001    0.7287000000000001 # Te3
-  0.7712999999999997    0.2287000000000002    0.2287000000000002 # Te4
-  0.7287000000000001    0.7287000000000001    0.2713000000000002 # Te5
-  0.2287000000000002    0.2287000000000002    0.7712999999999997 # Te6
-  0.7287000000000001    0.2713000000000002    0.7287000000000001 # Te7
-  0.2287000000000002    0.7712999999999997    0.2287000000000002 # Te8
-  0.4999999999999999    0.2500000000000000    0.0000000000000000 # K1
-  0.0000000000000000    0.0000000000000000    0.2503000000000001 # K2
-  0.0000000000000000    0.7499999999999998    0.4999999999999999 # K3
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-  0.0000000000000000    0.0000000000000000    0.7497000000000000 # K6
-  0.7499999999999998    0.0000000000000000    0.4999999999999999 # K7
-  0.4999999999999999    0.4999999999999999    0.2497000000000002 # K8
-  0.4999999999999999    0.7499999999999998    0.0000000000000000 # K9
-  0.0000000000000000    0.2500000000000000    0.4999999999999999 # K10
-  0.7499999999999998    0.4999999999999999    0.0000000000000000 # K11
-  0.2500000000000000    0.0000000000000000    0.4999999999999999 # K12
-  0.4999999999999999    0.0000000000000000    0.7499999999999998 # K13
-  0.0000000000000000    0.2503000000000001    0.0000000000000000 # K14
-  0.0000000000000000    0.4999999999999999    0.2500000000000000 # K15
-  0.4999999999999999    0.7503000000000001    0.4999999999999999 # K16
-  0.4999999999999999    0.0000000000000000    0.2500000000000000 # K17
-  0.0000000000000000    0.7497000000000000    0.0000000000000000 # K18
-  0.0000000000000000    0.4999999999999999    0.7499999999999998 # K19
-  0.4999999999999999    0.2497000000000002    0.4999999999999999 # K20
-  0.7497000000000000    0.0000000000000000    0.0000000000000000 # K21
-  0.2497000000000002    0.4999999999999999    0.4999999999999999 # K22
-  0.2503000000000001    0.0000000000000000    0.0000000000000000 # K23
-  0.7503000000000001    0.4999999999999999    0.4999999999999999 # K24
-  0.0000000000000000    0.0000000000000000    0.0000000000000000 # S1
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-  0.2500000000000000    0.2500000000000000    0.4536999999999999 # S3
-  0.7499999999999998    0.7500000000000002    0.9536999999999999 # S4
-  0.2500000000000000    0.7499999999999998    0.5463000000000002 # S5
-  0.4999999999999999    0.4999999999999999    0.4999999999999999 # S6
-  0.0000000000000000    0.0000000000000000    0.4999999999999999 # S7
-  0.7499999999999998    0.2500000000000000    0.0462999999999999 # S8
-  0.7499999999999998    0.7499999999999998    0.4536999999999999 # S9
-  0.2500000000000000    0.2500000000000000    0.9536999999999999 # S10
-  0.7499999999999998    0.2500000000000000    0.5463000000000002 # S11
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-  0.4999999999999999    0.0000000000000000    0.4999999999999999 # S13
-  0.7499999999999998    0.4536999999999999    0.7499999999999998 # S14
-  0.0000000000000000    0.4999999999999999    0.0000000000000000 # S15
-  0.2500000000000000    0.9536999999999999    0.2500000000000000 # S16
-  0.7499999999999998    0.5463000000000002    0.2500000000000000 # S17
-  0.2500000000000000    0.0462999999999999    0.7499999999999998 # S18
-  0.0000000000000000    0.4999999999999999    0.4999999999999999 # S19
-  0.5463000000000002    0.7499999999999998    0.2500000000000000 # S20
-  0.4999999999999999    0.0000000000000000    0.0000000000000000 # S21
-  0.0462999999999999    0.2500000000000000    0.7499999999999998 # S22
-  0.4536999999999999    0.7500000000000002    0.7499999999999998 # S23
-  0.9536999999999999    0.2500000000000000    0.2500000000000000 # S24
-  0.4536999999999999    0.2500000000000000    0.2500000000000000 # S25
-  0.9536999999999999    0.7500000000000002    0.7499999999999998 # S26
-  0.2500000000000000    0.4536999999999999    0.2500000000000000 # S27
-  0.7499999999999998    0.9537000000000004    0.7499999999999998 # S28
-  0.5463000000000002    0.2500000000000000    0.7499999999999998 # S29
-  0.0462999999999999    0.7499999999999998    0.2500000000000000 # S30
-  0.2500000000000000    0.5463000000000002    0.7499999999999998 # S31
-  0.7499999999999998    0.0462999999999999    0.2500000000000000 # S32
diff --git a/test/functional/python/data/cubic/POSCAR-217-2 b/test/functional/python/data/cubic/POSCAR-217-2
deleted file mode 100644
index 77a8f2eb2..000000000
--- a/test/functional/python/data/cubic/POSCAR-217-2
+++ /dev/null
@@ -1,65 +0,0 @@
-$cell vectors
-1.0
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-  0.0000000000000000    0.0000000000000000   10.1679952155312687
- 12 12 34
-Direct
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-  0.7899000000000002    0.5000000000000003    0.5000000000000003 # La2
-  0.0000000000000000    0.7101000000000004    0.0000000000000000 # La3
-  0.5000000000000003    0.2101000000000001    0.5000000000000003 # La4
-  0.7101000000000004    0.0000000000000000    0.0000000000000000 # La5
-  0.2101000000000001    0.5000000000000003    0.5000000000000003 # La6
-  0.0000000000000000    0.2899000000000003    0.0000000000000000 # La7
-  0.5000000000000003    0.7899000000000002    0.5000000000000003 # La8
-  0.0000000000000000    0.0000000000000000    0.2899000000000003 # La9
-  0.5000000000000003    0.5000000000000003    0.7899000000000002 # La10
-  0.0000000000000000    0.0000000000000000    0.7101000000000004 # La11
-  0.5000000000000003    0.5000000000000003    0.2101000000000001 # La12
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-  0.2499999999999999    0.0000000000000000    0.5000000000000003 # Ni6
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-  0.0000000000000000    0.7500000000000003    0.5000000000000003 # Ni8
-  0.0000000000000000    0.5000000000000003    0.2499999999999999 # Ni9
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-  0.0000000000000000    0.5000000000000003    0.7500000000000003 # Ni11
-  0.5000000000000003    0.0000000000000000    0.2499999999999999 # Ni12
-  0.2014000000000002    0.2014000000000002    0.4322000000000004 # P1
-  0.2148000000000000    0.2148000000000000    0.2148000000000000 # P2
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-  0.7014000000000001    0.7014000000000001    0.9322000000000001 # P4
-  0.7148000000000003    0.7148000000000003    0.7148000000000003 # P5
-  0.5000000000000003    0.5000000000000003    0.5000000000000003 # P6
-  0.2014000000000002    0.7986000000000001    0.5678000000000004 # P7
-  0.2148000000000000    0.7852000000000002    0.7852000000000002 # P8
-  0.7014000000000001    0.2986000000000001    0.0678000000000001 # P9
-  0.7148000000000003    0.2852000000000004    0.2851999999999998 # P10
-  0.7986000000000001    0.7986000000000001    0.4322000000000004 # P11
-  0.7852000000000002    0.7852000000000002    0.2148000000000000 # P12
-  0.2986000000000001    0.2986000000000001    0.9322000000000001 # P13
-  0.2852000000000004    0.2852000000000004    0.7148000000000003 # P14
-  0.7986000000000001    0.2014000000000002    0.5678000000000004 # P15
-  0.7852000000000002    0.2148000000000000    0.7852000000000002 # P16
-  0.2986000000000001    0.7014000000000001    0.0678000000000001 # P17
-  0.2852000000000004    0.7148000000000003    0.2851999999999998 # P18
-  0.7986000000000001    0.4322000000000004    0.7986000000000001 # P19
-  0.2986000000000001    0.9322000000000001    0.2986000000000001 # P20
-  0.7986000000000001    0.5678000000000004    0.2014000000000002 # P21
-  0.2986000000000001    0.0678000000000001    0.7014000000000001 # P22
-  0.5678000000000004    0.7986000000000001    0.2014000000000002 # P23
-  0.0678000000000001    0.2986000000000001    0.7014000000000001 # P24
-  0.4322000000000004    0.7986000000000004    0.7986000000000001 # P25
-  0.9322000000000001    0.2986000000000001    0.2986000000000001 # P26
-  0.4322000000000004    0.2014000000000002    0.2014000000000002 # P27
-  0.9322000000000001    0.7014000000000001    0.7014000000000001 # P28
-  0.2014000000000002    0.4322000000000004    0.2014000000000002 # P29
-  0.7014000000000001    0.9322000000000001    0.7014000000000001 # P30
-  0.5678000000000004    0.2014000000000002    0.7986000000000001 # P31
-  0.0678000000000001    0.7014000000000001    0.2986000000000001 # P32
-  0.2014000000000002    0.5678000000000004    0.7986000000000001 # P33
-  0.7014000000000001    0.0678000000000001    0.2986000000000001 # P34
diff --git a/test/functional/python/data/cubic/POSCAR-218 b/test/functional/python/data/cubic/POSCAR-218
deleted file mode 100644
index e116a66bb..000000000
--- a/test/functional/python/data/cubic/POSCAR-218
+++ /dev/null
@@ -1,53 +0,0 @@
-$cell vectors
-1.0
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-  0.0000000000000000    8.2939960973265503    0.0000000000000000
-  0.0000000000000000    0.0000000000000000    8.2939960973265503
- 24 8 6 6 2
-Direct
-  0.1418000000000003    0.1403999999999999    0.4171000000000003 # O1
-  0.6404000000000002    0.3582000000000000    0.0829000000000000 # O2
-  0.8581999999999996    0.8596000000000000    0.4171000000000003 # O3
-  0.3596000000000004    0.6418000000000000    0.0829000000000000 # O4
-  0.3582000000000000    0.9171000000000000    0.3595999999999998 # O5
-  0.1418000000000003    0.8596000000000000    0.5829000000000003 # O6
-  0.3582000000000000    0.0829000000000000    0.6404000000000002 # O7
-  0.0829000000000000    0.3596000000000004    0.6418000000000000 # O8
-  0.8581999999999996    0.1403999999999999    0.5829000000000003 # O9
-  0.9171000000000000    0.3596000000000004    0.3582000000000000 # O10
-  0.4171000000000003    0.1418000000000003    0.1403999999999999 # O11
-  0.1403999999999999    0.4171000000000003    0.1418000000000003 # O12
-  0.8596000000000000    0.5829000000000003    0.1418000000000003 # O13
-  0.4171000000000003    0.8582000000000004    0.8596000000000000 # O14
-  0.8596000000000000    0.4171000000000003    0.8581999999999996 # O15
-  0.5829000000000003    0.8581999999999996    0.1403999999999999 # O16
-  0.5829000000000003    0.1418000000000003    0.8596000000000000 # O17
-  0.1403999999999999    0.5829000000000003    0.8581999999999996 # O18
-  0.3596000000000004    0.3582000000000000    0.9171000000000000 # O19
-  0.6404000000000002    0.6418000000000000    0.9171000000000000 # O20
-  0.6418000000000000    0.0829000000000000    0.3595999999999998 # O21
-  0.6418000000000000    0.9171000000000000    0.6404000000000002 # O22
-  0.0829000000000000    0.6404000000000002    0.3582000000000000 # O23
-  0.9171000000000000    0.6404000000000002    0.6418000000000000 # O24
-  0.1693000000000001    0.1693000000000001    0.1693000000000001 # Mn1
-  0.6692999999999998    0.3307000000000002    0.3307000000000002 # Mn2
-  0.8306999999999999    0.8306999999999999    0.1693000000000001 # Mn3
-  0.3307000000000002    0.6692999999999998    0.3307000000000002 # Mn4
-  0.1693000000000001    0.8306999999999999    0.8306999999999999 # Mn5
-  0.3307000000000002    0.3307000000000002    0.6692999999999998 # Mn6
-  0.8306999999999999    0.1693000000000001    0.8306999999999999 # Mn7
-  0.6692999999999998    0.6693000000000003    0.6692999999999998 # Mn8
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-  0.5000000000000003    0.2500000000000002    0.0000000000000000 # Si4
-  0.2500000000000002    0.0000000000000000    0.5000000000000003 # Si5
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-  0.0000000000000000    0.7500000000000004    0.5000000000000003 # Be2
-  0.5000000000000003    0.0000000000000000    0.7499999999999998 # Be3
-  0.0000000000000000    0.2500000000000002    0.5000000000000003 # Be4
-  0.2500000000000002    0.5000000000000003    0.0000000000000000 # Be5
-  0.7499999999999998    0.5000000000000003    0.0000000000000000 # Be6
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-  0.0000000000000000    0.0000000000000000    0.0000000000000000 # S2
diff --git a/test/functional/python/data/cubic/POSCAR-218-2 b/test/functional/python/data/cubic/POSCAR-218-2
deleted file mode 100644
index 14d7ac267..000000000
--- a/test/functional/python/data/cubic/POSCAR-218-2
+++ /dev/null
@@ -1,23 +0,0 @@
-$cell vectors
-1.0
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- 6 2 8
-Direct
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-  0.7499999999999998    0.0000000000000000    0.5000000000000006 # Ag3
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diff --git a/test/functional/python/data/cubic/POSCAR-219 b/test/functional/python/data/cubic/POSCAR-219
deleted file mode 100644
index 6aea46b8b..000000000
--- a/test/functional/python/data/cubic/POSCAR-219
+++ /dev/null
@@ -1,183 +0,0 @@
-$cell vectors
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- 48 128
-Direct
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-  0.1723000000000002    0.3277000000000000    0.8277000000000001 # Si16
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-  0.6723000000000000    0.8277000000000001    0.8277000000000001 # Si19
-  0.7500000000000000    0.7500000000000000    0.7500000000000000 # Si20
-  0.4999999999999997    0.5000000000000001    0.4999999999999997 # Si21
-  0.6723000000000000    0.3277000000000000    0.3277000000000000 # Si22
-  0.7500000000000000    0.2499999999999999    0.2499999999999999 # Si23
-  0.8277000000000001    0.8277000000000001    0.1722999999999999 # Si24
-  0.3277000000000000    0.8277000000000001    0.6723000000000000 # Si25
-  0.3277000000000000    0.3277000000000000    0.1722999999999999 # Si26
-  0.8277000000000001    0.1723000000000002    0.3277000000000000 # Si27
-  0.8277000000000001    0.6723000000000000    0.8277000000000001 # Si28
-  0.3277000000000000    0.1723000000000002    0.8277000000000001 # Si29
-  0.3277000000000000    0.6723000000000000    0.3277000000000000 # Si30
-  0.1723000000000002    0.8277000000000001    0.8277000000000001 # Si31
-  0.1723000000000002    0.3277000000000000    0.3277000000000000 # Si32
-  0.6723000000000000    0.8277000000000001    0.3277000000000000 # Si33
-  0.6723000000000000    0.3277000000000000    0.8277000000000001 # Si34
-  0.8277000000000001    0.8277000000000001    0.6723000000000000 # Si35
-  0.8277000000000001    0.3277000000000000    0.1722999999999999 # Si36
-  0.3277000000000000    0.8277000000000001    0.1722999999999999 # Si37
-  0.3277000000000000    0.3277000000000000    0.6723000000000000 # Si38
-  0.8277000000000001    0.1723000000000002    0.8277000000000001 # Si39
-  0.8277000000000001    0.6723000000000000    0.3277000000000000 # Si40
-  0.3277000000000000    0.1723000000000002    0.3277000000000000 # Si41
-  0.3277000000000000    0.6723000000000000    0.8277000000000001 # Si42
-  0.8277000000000001    0.3277000000000000    0.6723000000000000 # Si43
-  0.7500000000000000    0.2500000000000002    0.7500000000000000 # Si44
-  0.1723000000000002    0.1723000000000002    0.6723000000000000 # Si45
-  0.1723000000000002    0.6723000000000000    0.1722999999999999 # Si46
-  0.6723000000000000    0.1723000000000002    0.1722999999999999 # Si47
-  0.6723000000000000    0.6723000000000000    0.6723000000000000 # Si48
- -0.0650000000000001   -0.0650000000000001   -0.0650000000000001 # Cl1
-  0.2321999999999999    0.1344000000000001    0.0818000000000000 # Cl2
- -0.0649999999999998    0.4350000000000001    0.4350000000000001 # Cl3
-  0.2322000000000002    0.6344000000000000    0.5817999999999999 # Cl4
-  0.4350000000000001   -0.0649999999999998    0.4350000000000001 # Cl5
-  0.7322000000000000    0.1344000000000001    0.5817999999999999 # Cl6
-  0.4350000000000001    0.4350000000000001   -0.0650000000000001 # Cl7
-  0.7322000000000000    0.6344000000000000    0.0818000000000000 # Cl8
- -0.0649999999999998    0.0650000000000001    0.5649999999999999 # Cl9
-  0.1344000000000001    0.7678000000000001    0.4181999999999999 # Cl10
- -0.0649999999999998    0.5649999999999999    0.0650000000000001 # Cl11
-  0.1344000000000001    0.2678000000000003    0.9182000000000000 # Cl12
-  0.4350000000000001    0.0650000000000001    0.0650000000000001 # Cl13
-  0.6344000000000000    0.7678000000000001    0.9182000000000000 # Cl14
-  0.4350000000000001    0.5649999999999999    0.5649999999999999 # Cl15
-  0.6344000000000000    0.2678000000000003    0.4181999999999999 # Cl16
-  0.0650000000000001    0.0649999999999998   -0.0650000000000001 # Cl17
-  0.7678000000000001    0.8655999999999999    0.0818000000000000 # Cl18
-  0.0650000000000001    0.5649999999999999    0.4350000000000001 # Cl19
-  0.7678000000000001    0.3656000000000000    0.5817999999999999 # Cl20
-  0.5649999999999999    0.0650000000000001    0.4350000000000001 # Cl21
-  0.2678000000000003    0.8656000000000003    0.5817999999999999 # Cl22
-  0.5649999999999999    0.5649999999999999   -0.0650000000000001 # Cl23
-  0.2677999999999999    0.3656000000000000    0.0818000000000000 # Cl24
-  0.0650000000000001   -0.0649999999999998    0.5649999999999999 # Cl25
-  0.8655999999999999    0.2321999999999999    0.4181999999999999 # Cl26
-  0.0650000000000001    0.4350000000000001    0.0650000000000001 # Cl27
-  0.8656000000000003    0.7322000000000000    0.9182000000000000 # Cl28
-  0.5649999999999999   -0.0649999999999998    0.0650000000000001 # Cl29
-  0.3656000000000000    0.2322000000000002    0.9182000000000000 # Cl30
-  0.5649999999999999    0.4350000000000001    0.5649999999999999 # Cl31
-  0.3656000000000000    0.7322000000000000    0.4181999999999999 # Cl32
-  0.7678000000000001    0.0818000000000000    0.3656000000000000 # Cl33
-  0.7678000000000001    0.5818000000000001    0.8655999999999999 # Cl34
-  0.2678000000000003    0.0818000000000000    0.8655999999999999 # Cl35
-  0.2678000000000003    0.5817999999999999    0.3656000000000000 # Cl36
- -0.0650000000000001    0.0650000000000001    0.0650000000000001 # Cl37
-  0.2322000000000002    0.8656000000000003    0.9182000000000000 # Cl38
- -0.0649999999999998    0.5649999999999999    0.5649999999999999 # Cl39
-  0.2321999999999999    0.3656000000000000    0.4181999999999999 # Cl40
-  0.4350000000000001    0.0650000000000001    0.5649999999999999 # Cl41
-  0.7322000000000000    0.8655999999999999    0.4181999999999999 # Cl42
-  0.4350000000000001    0.5649999999999999    0.0650000000000001 # Cl43
-  0.7322000000000000    0.3656000000000000    0.9182000000000000 # Cl44
-  0.0650000000000001    0.0650000000000001    0.4350000000000001 # Cl45
-  0.7678000000000001    0.9182000000000000    0.6344000000000000 # Cl46
-  0.0650000000000001    0.5649999999999999   -0.0650000000000001 # Cl47
-  0.7678000000000001    0.4181999999999999    0.1344000000000001 # Cl48
-  0.5649999999999999    0.0649999999999998   -0.0650000000000001 # Cl49
-  0.2678000000000003    0.9182000000000000    0.1344000000000001 # Cl50
-  0.5649999999999999    0.5649999999999999    0.4350000000000001 # Cl51
-  0.2678000000000003    0.4181999999999999    0.6344000000000000 # Cl52
-  0.9182000000000000    0.8656000000000003    0.7322000000000000 # Cl53
-  0.9182000000000000    0.3656000000000000    0.2321999999999999 # Cl54
-  0.4181999999999999    0.8655999999999999    0.2321999999999999 # Cl55
-  0.4181999999999999    0.3656000000000000    0.7322000000000000 # Cl56
-  0.0650000000000001   -0.0649999999999998    0.0650000000000001 # Cl57
-  0.7678000000000001    0.1344000000000001    0.9182000000000000 # Cl58
-  0.0650000000000001    0.4350000000000001    0.5649999999999999 # Cl59
-  0.7678000000000001    0.6344000000000000    0.4181999999999999 # Cl60
-  0.5649999999999999   -0.0649999999999998    0.5649999999999999 # Cl61
-  0.2678000000000003    0.1344000000000001    0.4181999999999999 # Cl62
-  0.5649999999999999    0.4350000000000001    0.0650000000000001 # Cl63
-  0.2678000000000003    0.6344000000000000    0.9182000000000000 # Cl64
-  0.0818000000000000    0.8655999999999999    0.2677999999999999 # Cl65
-  0.0818000000000000    0.3656000000000000    0.7678000000000001 # Cl66
-  0.5818000000000001    0.8656000000000003    0.7678000000000001 # Cl67
-  0.5817999999999999    0.3656000000000000    0.2677999999999999 # Cl68
-  0.0818000000000000    0.2321999999999999    0.1344000000000001 # Cl69
-  0.0818000000000000    0.7322000000000000    0.6344000000000000 # Cl70
-  0.5817999999999999    0.2321999999999999    0.6344000000000000 # Cl71
-  0.5817999999999999    0.7322000000000000    0.1344000000000001 # Cl72
-  0.1344000000000001    0.0818000000000000    0.2321999999999999 # Cl73
-  0.1344000000000001    0.5818000000000001    0.7322000000000000 # Cl74
-  0.6344000000000000    0.0818000000000000    0.7322000000000000 # Cl75
-  0.6344000000000000    0.5817999999999999    0.2321999999999999 # Cl76
-  0.8656000000000003    0.9182000000000000    0.2321999999999999 # Cl77
-  0.8655999999999999    0.4182000000000002    0.7322000000000000 # Cl78
-  0.3656000000000000    0.9182000000000000    0.7322000000000000 # Cl79
-  0.3656000000000000    0.4181999999999999    0.2321999999999999 # Cl80
-  0.0818000000000000    0.7678000000000001    0.8655999999999999 # Cl81
-  0.0818000000000000    0.2678000000000003    0.3656000000000000 # Cl82
-  0.5817999999999999    0.7678000000000001    0.3656000000000000 # Cl83
-  0.5818000000000001    0.2678000000000003    0.8655999999999999 # Cl84
-  0.8655999999999999    0.0818000000000000    0.7678000000000001 # Cl85
-  0.8655999999999999    0.5817999999999999    0.2677999999999999 # Cl86
-  0.3656000000000000    0.0818000000000000    0.2677999999999999 # Cl87
-  0.3656000000000000    0.5818000000000001    0.7678000000000001 # Cl88
-  0.9182000000000000    0.7678000000000001    0.1344000000000001 # Cl89
-  0.9182000000000000    0.2678000000000003    0.6344000000000000 # Cl90
-  0.4182000000000002    0.7678000000000001    0.6344000000000000 # Cl91
-  0.4181999999999999    0.2677999999999999    0.1344000000000001 # Cl92
-  0.9182000000000000    0.2322000000000002    0.8655999999999999 # Cl93
-  0.9182000000000000    0.7322000000000000    0.3656000000000000 # Cl94
-  0.4181999999999999    0.2321999999999999    0.3656000000000000 # Cl95
-  0.4182000000000002    0.7322000000000000    0.8655999999999999 # Cl96
-  0.1344000000000001    0.9182000000000000    0.7678000000000001 # Cl97
-  0.1344000000000001    0.4181999999999999    0.2677999999999999 # Cl98
-  0.6344000000000000    0.9182000000000000    0.2677999999999999 # Cl99
-  0.6344000000000000    0.4182000000000002    0.7678000000000001 # Cl100
-  0.8655999999999999    0.7678000000000001    0.5817999999999999 # Cl101
-  0.8655999999999999    0.2677999999999999    0.0818000000000000 # Cl102
-  0.3656000000000000    0.7678000000000001    0.0818000000000000 # Cl103
-  0.3656000000000000    0.2678000000000003    0.5817999999999999 # Cl104
- -0.0649999999999998   -0.0649999999999998    0.4350000000000001 # Cl105
-  0.1344000000000001    0.2321999999999999    0.5817999999999999 # Cl106
- -0.0649999999999998    0.4350000000000001   -0.0650000000000001 # Cl107
-  0.1344000000000001    0.7322000000000000    0.0818000000000000 # Cl108
-  0.4350000000000001   -0.0650000000000001   -0.0650000000000001 # Cl109
-  0.6344000000000000    0.2321999999999999    0.0818000000000000 # Cl110
-  0.4350000000000001    0.4350000000000001    0.4350000000000001 # Cl111
-  0.6344000000000000    0.7322000000000000    0.5817999999999999 # Cl112
-  0.2321999999999999    0.9182000000000000    0.3656000000000000 # Cl113
-  0.2322000000000002    0.4182000000000002    0.8655999999999999 # Cl114
-  0.7322000000000000    0.9182000000000000    0.8655999999999999 # Cl115
-  0.7322000000000000    0.4181999999999999    0.3656000000000000 # Cl116
-  0.2321999999999999    0.0818000000000000    0.6344000000000000 # Cl117
-  0.2321999999999999    0.5817999999999999    0.1344000000000001 # Cl118
-  0.7322000000000000    0.0818000000000000    0.1344000000000001 # Cl119
-  0.7322000000000000    0.5818000000000001    0.6344000000000000 # Cl120
-  0.9182000000000000    0.1344000000000001    0.2677999999999999 # Cl121
-  0.9182000000000000    0.6344000000000000    0.7678000000000001 # Cl122
-  0.4181999999999999    0.1344000000000001    0.7678000000000001 # Cl123
-  0.4181999999999999    0.6344000000000000    0.2677999999999999 # Cl124
-  0.0818000000000000    0.1344000000000001    0.7322000000000000 # Cl125
-  0.0818000000000000    0.6344000000000000    0.2321999999999999 # Cl126
-  0.5817999999999999    0.1344000000000001    0.2321999999999999 # Cl127
-  0.5817999999999999    0.6344000000000000    0.7322000000000000 # Cl128
diff --git a/test/functional/python/data/cubic/POSCAR-219-2 b/test/functional/python/data/cubic/POSCAR-219-2
deleted file mode 100644
index 531cd6b2e..000000000
--- a/test/functional/python/data/cubic/POSCAR-219-2
+++ /dev/null
@@ -1,223 +0,0 @@
-$cell vectors
-1.0
- 12.1409942871523580    0.0000000000000000    0.0000000000000000
-  0.0000000000000000   12.1409942871523580    0.0000000000000000
-  0.0000000000000000    0.0000000000000000   12.1409942871523580
- 56 56 96 8
-Direct
-  0.8707000000000000    0.8707000000000005    0.8707000000000000 # Li1
-  0.0000000000000000    0.2500000000000001    0.2500000000000001 # Li2
-  0.8707000000000000    0.3707000000000001    0.3707000000000001 # Li3
-  0.0000000000000000    0.7500000000000004    0.7500000000000000 # Li4
-  0.3707000000000001    0.8707000000000000    0.3707000000000001 # Li5
-  0.5000000000000002    0.2500000000000001    0.7500000000000000 # Li6
-  0.3707000000000001    0.3707000000000001    0.8707000000000000 # Li7
-  0.5000000000000002    0.7500000000000000    0.2500000000000001 # Li8
-  0.8707000000000000    0.1293000000000002    0.6293000000000000 # Li9
-  0.2500000000000001    0.0000000000000000    0.2500000000000001 # Li10
-  0.8707000000000000    0.6293000000000000    0.1293000000000002 # Li11
-  0.2500000000000001    0.5000000000000002    0.7500000000000000 # Li12
-  0.3707000000000001    0.1293000000000002    0.1293000000000002 # Li13
-  0.7500000000000000    0.0000000000000000    0.7500000000000000 # Li14
-  0.3707000000000001    0.6293000000000000    0.6293000000000000 # Li15
-  0.7500000000000000    0.4999999999999997    0.2500000000000001 # Li16
-  0.1293000000000002    0.1293000000000002    0.8707000000000000 # Li17
-  0.0000000000000000    0.7500000000000000    0.2500000000000001 # Li18
-  0.1293000000000002    0.6293000000000000    0.3707000000000001 # Li19
-  0.0000000000000000    0.2500000000000001    0.7500000000000000 # Li20
-  0.6293000000000000    0.1293000000000002    0.3707000000000001 # Li21
-  0.5000000000000002    0.7500000000000004    0.7500000000000000 # Li22
-  0.6293000000000000    0.6293000000000000    0.8707000000000000 # Li23
-  0.4999999999999997    0.2500000000000001    0.2500000000000001 # Li24
-  0.1293000000000002    0.8707000000000000    0.6293000000000000 # Li25
-  0.7500000000000000    0.0000000000000000    0.2500000000000001 # Li26
-  0.1293000000000002    0.3707000000000001    0.1293000000000002 # Li27
-  0.7500000000000000    0.5000000000000002    0.7500000000000000 # Li28
-  0.6293000000000000    0.8707000000000000    0.1293000000000002 # Li29
-  0.2500000000000001    0.0000000000000000    0.7500000000000000 # Li30
-  0.6293000000000000    0.3707000000000001    0.6293000000000000 # Li31
-  0.2500000000000001    0.4999999999999997    0.2500000000000001 # Li32
-  0.8707000000000000    0.1293000000000002    0.1293000000000002 # Li33
-  0.8707000000000000    0.6293000000000000    0.6293000000000000 # Li34
-  0.3707000000000001    0.1293000000000002    0.6293000000000000 # Li35
-  0.3707000000000001    0.6293000000000000    0.1293000000000002 # Li36
-  0.1293000000000002    0.1293000000000002    0.3707000000000001 # Li37
-  0.1293000000000002    0.6293000000000000    0.8707000000000000 # Li38
-  0.6293000000000000    0.1293000000000002    0.8707000000000000 # Li39
-  0.6293000000000000    0.6293000000000000    0.3707000000000001 # Li40
-  0.7500000000000000    0.7500000000000000    0.4999999999999997 # Li41
-  0.7500000000000000    0.2500000000000001    0.0000000000000000 # Li42
-  0.2500000000000001    0.7500000000000000    0.0000000000000000 # Li43
-  0.2500000000000001    0.2500000000000001    0.4999999999999997 # Li44
-  0.1293000000000002    0.8707000000000000    0.1293000000000002 # Li45
-  0.1293000000000002    0.3707000000000001    0.6293000000000000 # Li46
-  0.6293000000000000    0.8707000000000000    0.6293000000000000 # Li47
-  0.6293000000000000    0.3707000000000001    0.1293000000000002 # Li48
-  0.2500000000000001    0.7500000000000000    0.4999999999999997 # Li49
-  0.2500000000000001    0.2500000000000001    0.0000000000000000 # Li50
-  0.7500000000000000    0.7500000000000000    0.0000000000000000 # Li51
-  0.7500000000000000    0.2500000000000001    0.4999999999999997 # Li52
-  0.8707000000000000    0.8707000000000000    0.3707000000000001 # Li53
-  0.8707000000000000    0.3707000000000001    0.8707000000000000 # Li54
-  0.3707000000000001    0.8707000000000005    0.8707000000000000 # Li55
-  0.3707000000000001    0.3707000000000001    0.3707000000000001 # Li56
-  0.2500000000000001    0.0000000000000000    0.0000000000000000 # B1
-  0.1002999999999999    0.1002999999999999    0.1002999999999999 # B2
-  0.2500000000000001    0.5000000000000002    0.4999999999999997 # B3
-  0.1002999999999999    0.6003000000000001    0.6003000000000001 # B4
-  0.7500000000000000    0.0000000000000000    0.4999999999999997 # B5
-  0.6003000000000001    0.1002999999999999    0.6003000000000001 # B6
-  0.7500000000000000    0.4999999999999997    0.0000000000000000 # B7
-  0.6003000000000001    0.6003000000000001    0.1002999999999999 # B8
-  0.0000000000000000    0.7500000000000000    0.4999999999999997 # B9
-  0.1002999999999999    0.8997000000000001    0.3996999999999999 # B10
-  0.0000000000000000    0.2500000000000001    0.0000000000000000 # B11
-  0.1002999999999999    0.3996999999999999    0.8997000000000001 # B12
-  0.5000000000000002    0.7500000000000000    0.0000000000000000 # B13
-  0.6003000000000001    0.8997000000000001    0.8997000000000001 # B14
-  0.4999999999999997    0.2500000000000001    0.4999999999999997 # B15
-  0.6003000000000001    0.3996999999999999    0.3996999999999999 # B16
-  0.7500000000000000    0.0000000000000000    0.0000000000000000 # B17
-  0.8997000000000001    0.8997000000000001    0.1002999999999999 # B18
-  0.7500000000000000    0.5000000000000002    0.4999999999999997 # B19
-  0.8997000000000001    0.3996999999999999    0.6003000000000001 # B20
-  0.2500000000000001    0.0000000000000000    0.4999999999999997 # B21
-  0.3997000000000003    0.8997000000000001    0.6003000000000001 # B22
-  0.2500000000000001    0.4999999999999997    0.0000000000000000 # B23
-  0.3996999999999999    0.3996999999999999    0.1002999999999999 # B24
-  0.0000000000000000    0.2500000000000001    0.4999999999999997 # B25
-  0.8997000000000001    0.1002999999999999    0.3996999999999999 # B26
-  0.0000000000000000    0.7500000000000000    0.0000000000000000 # B27
-  0.8997000000000001    0.6003000000000001    0.8997000000000001 # B28
-  0.4999999999999997    0.2500000000000001    0.0000000000000000 # B29
-  0.3996999999999999    0.1002999999999999    0.8997000000000001 # B30
-  0.5000000000000002    0.7500000000000000    0.4999999999999997 # B31
-  0.3996999999999999    0.6003000000000001    0.3996999999999999 # B32
-  0.1002999999999999    0.8997000000000001    0.8997000000000001 # B33
-  0.1002999999999999    0.3996999999999999    0.3996999999999999 # B34
-  0.6003000000000001    0.8997000000000001    0.3996999999999999 # B35
-  0.6003000000000001    0.3996999999999999    0.8997000000000001 # B36
-  0.8997000000000001    0.8997000000000001    0.6003000000000001 # B37
-  0.8997000000000001    0.3996999999999999    0.1002999999999999 # B38
-  0.3996999999999999    0.8997000000000001    0.1002999999999999 # B39
-  0.3996999999999999    0.3996999999999999    0.6003000000000001 # B40
-  0.0000000000000000    0.0000000000000000    0.7500000000000000 # B41
-  0.0000000000000000    0.4999999999999997    0.2500000000000001 # B42
-  0.4999999999999997    0.0000000000000000    0.2500000000000001 # B43
-  0.5000000000000002    0.5000000000000002    0.7500000000000000 # B44
-  0.8997000000000001    0.1002999999999999    0.8997000000000001 # B45
-  0.8997000000000001    0.6003000000000001    0.3996999999999999 # B46
-  0.3996999999999999    0.1002999999999999    0.3996999999999999 # B47
-  0.3997000000000003    0.6003000000000001    0.8997000000000001 # B48
-  0.0000000000000000    0.0000000000000000    0.2500000000000001 # B49
-  0.0000000000000000    0.5000000000000002    0.7500000000000000 # B50
-  0.5000000000000002    0.0000000000000000    0.7500000000000000 # B51
-  0.4999999999999997    0.4999999999999997    0.2500000000000001 # B52
-  0.1002999999999999    0.1002999999999999    0.6003000000000001 # B53
-  0.1002999999999999    0.6003000000000001    0.1002999999999999 # B54
-  0.6003000000000001    0.1002999999999999    0.1002999999999999 # B55
-  0.6003000000000001    0.6003000000000001    0.6003000000000001 # B56
-  0.0225000000000002    0.0980999999999999    0.1817000000000000 # O1
-  0.0225000000000002    0.5981000000000002    0.6816999999999999 # O2
-  0.5225000000000000    0.0980999999999999    0.6816999999999999 # O3
-  0.5225000000000000    0.5980999999999997    0.1817000000000000 # O4
-  0.0980999999999999    0.9774999999999998    0.3182999999999998 # O5
-  0.0980999999999999    0.4775000000000000    0.8183000000000001 # O6
-  0.5981000000000002    0.9775000000000003    0.8183000000000001 # O7
-  0.5980999999999997    0.4775000000000000    0.3182999999999998 # O8
-  0.9774999999999998    0.9019000000000001    0.1817000000000000 # O9
-  0.9774999999999998    0.4018999999999999    0.6816999999999999 # O10
-  0.4775000000000000    0.9019000000000001    0.6816999999999999 # O11
-  0.4775000000000000    0.4018999999999999    0.1817000000000000 # O12
-  0.9018999999999997    0.0225000000000002    0.3182999999999998 # O13
-  0.9019000000000001    0.5225000000000000    0.8183000000000001 # O14
-  0.4018999999999999    0.0225000000000002    0.8183000000000001 # O15
-  0.4018999999999999    0.5225000000000000    0.3182999999999998 # O16
-  0.9774999999999998    0.1817000000000000    0.4018999999999999 # O17
-  0.9774999999999998    0.6817000000000003    0.9019000000000001 # O18
-  0.4775000000000000    0.1817000000000000    0.9019000000000001 # O19
-  0.4775000000000000    0.6816999999999999    0.4018999999999999 # O20
-  0.0225000000000002    0.9019000000000001    0.8183000000000001 # O21
-  0.0225000000000002    0.4018999999999999    0.3182999999999998 # O22
-  0.5225000000000000    0.9019000000000001    0.3182999999999998 # O23
-  0.5225000000000000    0.4018999999999999    0.8183000000000001 # O24
-  0.9774999999999998    0.8183000000000001    0.5980999999999997 # O25
-  0.9774999999999998    0.3182999999999998    0.0980999999999999 # O26
-  0.4775000000000000    0.8183000000000001    0.0980999999999999 # O27
-  0.4775000000000000    0.3183000000000002    0.5980999999999997 # O28
-  0.8183000000000001    0.9019000000000001    0.5225000000000000 # O29
-  0.8183000000000001    0.4018999999999999    0.0224999999999997 # O30
-  0.3183000000000002    0.9019000000000001    0.0225000000000002 # O31
-  0.3183000000000002    0.4018999999999999    0.5225000000000000 # O32
-  0.9774999999999998    0.0980999999999999    0.8183000000000001 # O33
-  0.9774999999999998    0.5980999999999997    0.3182999999999998 # O34
-  0.4775000000000000    0.0980999999999999    0.3182999999999998 # O35
-  0.4775000000000000    0.5981000000000002    0.8183000000000001 # O36
-  0.1817000000000000    0.9019000000000001    0.4775000000000000 # O37
-  0.1817000000000000    0.4018999999999999    0.9774999999999998 # O38
-  0.6816999999999999    0.9019000000000001    0.9774999999999998 # O39
-  0.6816999999999999    0.4018999999999999    0.4775000000000000 # O40
-  0.1817000000000000    0.0225000000000002    0.0980999999999999 # O41
-  0.1817000000000000    0.5225000000000000    0.5980999999999997 # O42
-  0.6816999999999999    0.0225000000000002    0.5980999999999997 # O43
-  0.6816999999999999    0.5225000000000000    0.0980999999999999 # O44
-  0.0980999999999999    0.1817000000000000    0.0225000000000002 # O45
-  0.0980999999999999    0.6816999999999999    0.5225000000000000 # O46
-  0.5980999999999997    0.1817000000000000    0.5225000000000000 # O47
-  0.5981000000000002    0.6816999999999999    0.0225000000000002 # O48
-  0.9019000000000001    0.8183000000000001    0.0225000000000002 # O49
-  0.9018999999999997    0.3183000000000002    0.5225000000000000 # O50
-  0.4018999999999999    0.8183000000000001    0.5225000000000000 # O51
-  0.4018999999999999    0.3182999999999998    0.0225000000000002 # O52
-  0.1817000000000000    0.9775000000000003    0.9019000000000001 # O53
-  0.1817000000000000    0.4775000000000000    0.4018999999999999 # O54
-  0.6816999999999999    0.9774999999999998    0.4018999999999999 # O55
-  0.6816999999999999    0.4775000000000000    0.9019000000000001 # O56
-  0.9019000000000001    0.1817000000000000    0.9774999999999998 # O57
-  0.9018999999999997    0.6816999999999999    0.4775000000000000 # O58
-  0.4018999999999999    0.1817000000000000    0.4775000000000000 # O59
-  0.4019000000000003    0.6817000000000003    0.9774999999999998 # O60
-  0.8183000000000001    0.9774999999999998    0.0980999999999999 # O61
-  0.8183000000000001    0.4775000000000000    0.5980999999999997 # O62
-  0.3183000000000002    0.9774999999999998    0.5980999999999997 # O63
-  0.3183000000000002    0.4775000000000000    0.0980999999999999 # O64
-  0.8183000000000001    0.0225000000000002    0.9019000000000001 # O65
-  0.8183000000000001    0.5225000000000000    0.4018999999999999 # O66
-  0.3183000000000002    0.0225000000000002    0.4018999999999999 # O67
-  0.3183000000000002    0.5225000000000000    0.9019000000000001 # O68
-  0.0980999999999999    0.8183000000000004    0.9774999999999998 # O69
-  0.0980999999999999    0.3183000000000002    0.4775000000000000 # O70
-  0.5981000000000002    0.8183000000000001    0.4775000000000000 # O71
-  0.5981000000000002    0.3183000000000002    0.9774999999999998 # O72
-  0.9018999999999997    0.9775000000000003    0.6816999999999999 # O73
-  0.9019000000000001    0.4775000000000000    0.1817000000000000 # O74
-  0.4018999999999999    0.9774999999999998    0.1817000000000000 # O75
-  0.4018999999999999    0.4775000000000000    0.6816999999999999 # O76
-  0.0980999999999999    0.0225000000000002    0.6816999999999999 # O77
-  0.0980999999999999    0.5225000000000000    0.1817000000000000 # O78
-  0.5980999999999997    0.0225000000000002    0.1817000000000000 # O79
-  0.5981000000000002    0.5225000000000000    0.6816999999999999 # O80
-  0.0225000000000002    0.8183000000000001    0.4018999999999999 # O81
-  0.0225000000000002    0.3183000000000002    0.9018999999999997 # O82
-  0.5225000000000000    0.8183000000000004    0.9019000000000001 # O83
-  0.5225000000000000    0.3183000000000002    0.4018999999999999 # O84
-  0.0225000000000002    0.1817000000000000    0.5980999999999997 # O85
-  0.0225000000000002    0.6816999999999999    0.0980999999999999 # O86
-  0.5225000000000000    0.1817000000000000    0.0980999999999999 # O87
-  0.5225000000000000    0.6816999999999999    0.5980999999999997 # O88
-  0.8183000000000001    0.0980999999999999    0.4775000000000000 # O89
-  0.8183000000000001    0.5981000000000002    0.9774999999999998 # O90
-  0.3183000000000002    0.0980999999999999    0.9774999999999998 # O91
-  0.3183000000000002    0.5981000000000002    0.4775000000000000 # O92
-  0.1817000000000000    0.0980999999999999    0.5225000000000000 # O93
-  0.1817000000000000    0.5980999999999997    0.0225000000000002 # O94
-  0.6816999999999999    0.0980999999999999    0.0225000000000002 # O95
-  0.6816999999999999    0.5981000000000002    0.5225000000000000 # O96
-  0.2500000000000001    0.2500000000000001    0.2500000000000001 # Cl1
-  0.2500000000000001    0.7500000000000004    0.7500000000000000 # Cl2
-  0.7500000000000000    0.2500000000000001    0.7500000000000000 # Cl3
-  0.7500000000000000    0.7500000000000000    0.2500000000000001 # Cl4
-  0.2500000000000001    0.7500000000000000    0.2500000000000001 # Cl5
-  0.2500000000000001    0.2500000000000001    0.7500000000000000 # Cl6
-  0.7500000000000000    0.7500000000000004    0.7500000000000000 # Cl7
-  0.7500000000000000    0.2500000000000001    0.2500000000000001 # Cl8
diff --git a/test/functional/python/data/cubic/POSCAR-220 b/test/functional/python/data/cubic/POSCAR-220
deleted file mode 100644
index 3dea1418c..000000000
--- a/test/functional/python/data/cubic/POSCAR-220
+++ /dev/null
@@ -1,47 +0,0 @@
-$cell vectors
-1.0
-  9.8179953802208928    0.0000000000000000    0.0000000000000000
-  0.0000000000000000    9.8179953802208928    0.0000000000000000
-  0.0000000000000000    0.0000000000000000    9.8179953802208928
- 12 12 16
-Direct
-  0.3749999999999999    0.0000000000000000    0.2500000000000001 # Y1
-  0.8750000000000002    0.5000000000000002    0.7499999999999999 # Y2
-  0.2500000000000001    0.3749999999999999    0.0000000000000000 # Y3
-  0.7499999999999999    0.8750000000000002    0.4999999999999998 # Y4
-  0.6249999999999999    0.4999999999999998    0.2500000000000001 # Y5
-  0.1249999999999998    0.0000000000000000    0.7499999999999999 # Y6
-  0.2500000000000001    0.6249999999999999    0.4999999999999998 # Y7
-  0.7499999999999999    0.1249999999999998    0.0000000000000000 # Y8
-  0.4999999999999998    0.2500000000000001    0.6249999999999999 # Y9
-  0.0000000000000000    0.7499999999999999    0.1249999999999998 # Y10
-  0.5000000000000002    0.7499999999999999    0.8750000000000002 # Y11
-  0.0000000000000000    0.2500000000000001    0.3749999999999999 # Y12
-  0.8750000000000002    0.0000000000000000    0.2500000000000001 # Au1
-  0.3749999999999999    0.5000000000000002    0.7499999999999999 # Au2
-  0.2500000000000001    0.8750000000000002    0.0000000000000000 # Au3
-  0.7499999999999999    0.3749999999999999    0.4999999999999998 # Au4
-  0.1249999999999998    0.4999999999999998    0.2500000000000001 # Au5
-  0.6249999999999999    0.0000000000000000    0.7499999999999999 # Au6
-  0.2500000000000001    0.1249999999999998    0.4999999999999998 # Au7
-  0.7499999999999999    0.6249999999999999    0.0000000000000000 # Au8
-  0.4999999999999998    0.2500000000000001    0.1249999999999998 # Au9
-  0.0000000000000000    0.7499999999999999    0.6249999999999999 # Au10
-  0.5000000000000002    0.7499999999999999    0.3749999999999999 # Au11
-  0.0000000000000000    0.2500000000000001    0.8749999999999997 # Au12
-  0.0879999999999999    0.0879999999999999    0.0879999999999999 # Sb1
-  0.5880000000000001    0.5880000000000001    0.5880000000000001 # Sb2
-  0.3380000000000000    0.6619999999999999    0.1619999999999997 # Sb3
-  0.8379999999999997    0.1620000000000003    0.6619999999999999 # Sb4
-  0.9120000000000001    0.4119999999999999    0.0879999999999999 # Sb5
-  0.4119999999999999    0.9120000000000001    0.5880000000000001 # Sb6
-  0.1620000000000003    0.3380000000000000    0.6619999999999999 # Sb7
-  0.6619999999999999    0.8379999999999997    0.1619999999999997 # Sb8
-  0.0879999999999999    0.9120000000000001    0.4119999999999999 # Sb9
-  0.5880000000000001    0.4119999999999999    0.9120000000000001 # Sb10
-  0.6619999999999999    0.1620000000000003    0.3380000000000000 # Sb11
-  0.1620000000000003    0.6619999999999999    0.8379999999999997 # Sb12
-  0.4119999999999999    0.0879999999999999    0.9120000000000001 # Sb13
-  0.9120000000000001    0.5880000000000001    0.4119999999999999 # Sb14
-  0.3380000000000000    0.3380000000000000    0.3380000000000000 # Sb15
-  0.8379999999999997    0.8380000000000003    0.8379999999999997 # Sb16
diff --git a/test/functional/python/data/cubic/POSCAR-220-2 b/test/functional/python/data/cubic/POSCAR-220-2
deleted file mode 100644
index 14591d241..000000000
--- a/test/functional/python/data/cubic/POSCAR-220-2
+++ /dev/null
@@ -1,47 +0,0 @@
-$cell vectors
-1.0
-  8.5339959843965243    0.0000000000000000    0.0000000000000000
-  0.0000000000000000    8.5339959843965243    0.0000000000000000
-  0.0000000000000000    0.0000000000000000    8.5339959843965243
- 16 24
-Direct
-  0.0516000000000001    0.0516000000000001    0.0516000000000001 # Nd1
-  0.5515999999999999    0.5516000000000004    0.5515999999999999 # Nd2
-  0.3016000000000000    0.6984000000000002    0.1983999999999998 # Nd3
-  0.8016000000000002    0.1984000000000004    0.6984000000000002 # Nd4
-  0.9484000000000001    0.4484000000000002    0.0516000000000001 # Nd5
-  0.4484000000000002    0.9484000000000001    0.5515999999999999 # Nd6
-  0.1984000000000004    0.3016000000000000    0.6984000000000002 # Nd7
-  0.6984000000000002    0.8016000000000002    0.1983999999999998 # Nd8
-  0.0516000000000001    0.9484000000000001    0.4484000000000002 # Nd9
-  0.5516000000000004    0.4484000000000002    0.9484000000000001 # Nd10
-  0.6984000000000002    0.1983999999999998    0.3016000000000000 # Nd11
-  0.1984000000000004    0.6984000000000002    0.8016000000000002 # Nd12
-  0.4484000000000002    0.0516000000000001    0.9484000000000001 # Nd13
-  0.9484000000000001    0.5515999999999999    0.4484000000000002 # Nd14
-  0.3016000000000000    0.3016000000000000    0.3016000000000000 # Nd15
-  0.8016000000000002    0.8016000000000002    0.8016000000000002 # Nd16
-  0.3024000000000002    0.0000000000000000    0.2499999999999999 # C1
-  0.8023999999999999    0.5000000000000003    0.7500000000000003 # C2
-  0.2499999999999999    0.4476000000000000    0.0000000000000000 # C3
-  0.7500000000000003    0.9476000000000003    0.5000000000000003 # C4
-  0.6976000000000006    0.5000000000000003    0.2499999999999999 # C5
-  0.1976000000000001    0.0000000000000000    0.7500000000000003 # C6
-  0.2499999999999999    0.5524000000000001    0.5000000000000003 # C7
-  0.7500000000000003    0.0523999999999997    0.0000000000000000 # C8
-  0.9476000000000003    0.5000000000000003    0.7500000000000003 # C9
-  0.4476000000000000    0.0000000000000000    0.2499999999999999 # C10
-  0.5000000000000003    0.2499999999999999    0.5524000000000001 # C11
-  0.0000000000000000    0.7500000000000003    0.0523999999999997 # C12
-  0.5000000000000003    0.7500000000000003    0.9476000000000003 # C13
-  0.0000000000000000    0.2499999999999999    0.4476000000000000 # C14
-  0.2499999999999999    0.3024000000000002    0.0000000000000000 # C15
-  0.7500000000000003    0.8024000000000004    0.5000000000000003 # C16
-  0.0000000000000000    0.2499999999999999    0.3024000000000002 # C17
-  0.5000000000000003    0.7500000000000003    0.8023999999999999 # C18
-  0.2499999999999999    0.6976000000000006    0.5000000000000003 # C19
-  0.7500000000000003    0.1976000000000001    0.0000000000000000 # C20
-  0.5000000000000003    0.2499999999999999    0.6976000000000006 # C21
-  0.0000000000000000    0.7500000000000003    0.1976000000000001 # C22
-  0.5524000000000001    0.5000000000000003    0.2499999999999999 # C23
-  0.0524000000000003    0.0000000000000000    0.7500000000000003 # C24
diff --git a/test/functional/python/data/cubic/POSCAR-221 b/test/functional/python/data/cubic/POSCAR-221
deleted file mode 100644
index 9cc25e463..000000000
--- a/test/functional/python/data/cubic/POSCAR-221
+++ /dev/null
@@ -1,73 +0,0 @@
-$cell vectors
-1.0
-  9.6379954649184096    0.0000000000000000    0.0000000000000000
-  0.0000000000000000    9.6379954649184096    0.0000000000000000
-  0.0000000000000000    0.0000000000000000    9.6379954649184096
- 16 14 36
-Direct
-  0.2139999999999998    0.2139999999999998    0.2139999999999998 # Ba1
-  0.2890000000000001    0.2890000000000001    0.2890000000000001 # Ba2
-  0.7860000000000001    0.7860000000000001    0.7860000000000001 # Ba3
-  0.7860000000000001    0.2139999999999998    0.2139999999999998 # Ba4
-  0.7109999999999999    0.2890000000000001    0.2890000000000001 # Ba5
-  0.2140000000000004    0.7860000000000001    0.7860000000000001 # Ba6
-  0.2890000000000001    0.7110000000000004    0.7109999999999999 # Ba7
-  0.7860000000000001    0.7860000000000001    0.2139999999999998 # Ba8
-  0.7109999999999999    0.7109999999999999    0.2890000000000001 # Ba9
-  0.2139999999999998    0.2140000000000004    0.7860000000000001 # Ba10
-  0.2890000000000001    0.2890000000000001    0.7109999999999999 # Ba11
-  0.2139999999999998    0.7860000000000001    0.2139999999999998 # Ba12
-  0.2890000000000001    0.7109999999999999    0.2890000000000001 # Ba13
-  0.7860000000000001    0.2140000000000004    0.7860000000000001 # Ba14
-  0.7109999999999999    0.2890000000000001    0.7109999999999999 # Ba15
-  0.7109999999999999    0.7110000000000004    0.7109999999999999 # Ba16
-  0.2480000000000001    0.4999999999999999    0.0000000000000000 # Al1
-  0.0000000000000000    0.0000000000000000    0.0000000000000000 # Al2
-  0.4999999999999999    0.4999999999999999    0.4999999999999999 # Al3
-  0.7520000000000003    0.4999999999999999    0.0000000000000000 # Al4
-  0.4999999999999999    0.2480000000000001    0.0000000000000000 # Al5
-  0.4999999999999999    0.7520000000000003    0.0000000000000000 # Al6
-  0.2480000000000001    0.0000000000000000    0.4999999999999999 # Al7
-  0.7520000000000003    0.0000000000000000    0.4999999999999999 # Al8
-  0.0000000000000000    0.4999999999999999    0.7520000000000003 # Al9
-  0.0000000000000000    0.4999999999999999    0.2480000000000001 # Al10
-  0.0000000000000000    0.2480000000000001    0.4999999999999999 # Al11
-  0.0000000000000000    0.7520000000000003    0.4999999999999999 # Al12
-  0.4999999999999999    0.0000000000000000    0.2480000000000001 # Al13
-  0.4999999999999999    0.0000000000000000    0.7520000000000003 # Al14
-  0.2180000000000001    0.0000000000000000    0.0000000000000000 # O1
-  0.0000000000000000    0.3469999999999999    0.3469999999999999 # O2
-  0.4999999999999999    0.1610000000000000    0.1610000000000000 # O3
-  0.3170000000000000    0.4999999999999999    0.4999999999999999 # O4
-  0.7819999999999998    0.0000000000000000    0.0000000000000000 # O5
-  0.0000000000000000    0.6530000000000000    0.6530000000000000 # O6
-  0.4999999999999999    0.8389999999999999    0.8389999999999999 # O7
-  0.6829999999999999    0.4999999999999999    0.4999999999999999 # O8
-  0.6530000000000000    0.0000000000000000    0.3469999999999999 # O9
-  0.8389999999999999    0.4999999999999999    0.1610000000000000 # O10
-  0.0000000000000000    0.7819999999999998    0.0000000000000000 # O11
-  0.3469999999999999    0.0000000000000000    0.6530000000000000 # O12
-  0.1610000000000000    0.4999999999999999    0.8389999999999999 # O13
-  0.4999999999999999    0.6829999999999999    0.4999999999999999 # O14
-  0.0000000000000000    0.6530000000000000    0.3469999999999999 # O15
-  0.4999999999999999    0.8389999999999999    0.1610000000000000 # O16
-  0.0000000000000000    0.3469999999999999    0.6530000000000000 # O17
-  0.4999999999999999    0.1610000000000000    0.8389999999999999 # O18
-  0.6530000000000000    0.0000000000000000    0.6530000000000000 # O19
-  0.8389999999999999    0.4999999999999999    0.8389999999999999 # O20
-  0.0000000000000000    0.0000000000000000    0.7819999999999998 # O21
-  0.4999999999999999    0.4999999999999999    0.6829999999999999 # O22
-  0.6530000000000000    0.6530000000000000    0.0000000000000000 # O23
-  0.8389999999999999    0.8389999999999999    0.4999999999999999 # O24
-  0.6530000000000000    0.3469999999999999    0.0000000000000000 # O25
-  0.8389999999999999    0.1610000000000000    0.4999999999999999 # O26
-  0.3469999999999999    0.6530000000000000    0.0000000000000000 # O27
-  0.1610000000000000    0.8389999999999999    0.4999999999999999 # O28
-  0.0000000000000000    0.2180000000000001    0.0000000000000000 # O29
-  0.3469999999999999    0.0000000000000000    0.3469999999999999 # O30
-  0.1610000000000000    0.4999999999999999    0.1610000000000000 # O31
-  0.4999999999999999    0.3170000000000000    0.4999999999999999 # O32
-  0.0000000000000000    0.0000000000000000    0.2180000000000001 # O33
-  0.3469999999999999    0.3469999999999999    0.0000000000000000 # O34
-  0.1610000000000000    0.1610000000000000    0.4999999999999999 # O35
-  0.4999999999999999    0.4999999999999999    0.3170000000000000 # O36
diff --git a/test/functional/python/data/cubic/POSCAR-221-2 b/test/functional/python/data/cubic/POSCAR-221-2
deleted file mode 100644
index 07a4a1a39..000000000
--- a/test/functional/python/data/cubic/POSCAR-221-2
+++ /dev/null
@@ -1,12 +0,0 @@
-$cell vectors
-1.0
-  5.7949972732104360    0.0000000000000000    0.0000000000000000
-  0.0000000000000000    5.7949972732104360    0.0000000000000000
-  0.0000000000000000    0.0000000000000000    5.7949972732104360
- 1 1 3
-Direct
-  0.0000000000000000    0.0000000000000000    0.0000000000000000 # Cs1
-  0.5000000000000000    0.5000000000000000    0.5000000000000000 # Sn1
-  0.0000000000000000    0.5000000000000000    0.5000000000000000 # Br1
-  0.5000000000000000    0.0000000000000000    0.5000000000000000 # Br2
-  0.5000000000000000    0.5000000000000000    0.0000000000000000 # Br3
diff --git a/test/functional/python/data/cubic/POSCAR-222 b/test/functional/python/data/cubic/POSCAR-222
deleted file mode 100644
index 69dbdf424..000000000
--- a/test/functional/python/data/cubic/POSCAR-222
+++ /dev/null
@@ -1,103 +0,0 @@
-$cell vectors
-1.0
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-  0.0000000000000000   10.9899948287459370    0.0000000000000000
-  0.0000000000000000    0.0000000000000000   10.9899948287459370
- 20 12 64
-Direct
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-  0.9800000000000001    0.2499999999999999    0.2499999999999999 # Nd2
-  0.0200000000000001    0.7500000000000002    0.7499999999999996 # Nd3
-  0.4999999999999998    0.0000000000000000    0.0000000000000000 # Nd4
-  0.2499999999999999    0.9800000000000001    0.2499999999999999 # Nd5
-  0.7499999999999996    0.0200000000000001    0.7499999999999996 # Nd6
-  0.4999999999999998    0.4999999999999998    0.0000000000000000 # Nd7
-  0.5200000000000000    0.2499999999999999    0.2499999999999999 # Nd8
-  0.4800000000000001    0.7500000000000002    0.7499999999999996 # Nd9
-  0.0000000000000000    0.4999999999999998    0.0000000000000000 # Nd10
-  0.2499999999999999    0.5200000000000000    0.2499999999999999 # Nd11
-  0.7499999999999996    0.4800000000000001    0.7499999999999996 # Nd12
-  0.0000000000000000    0.4999999999999998    0.4999999999999998 # Nd13
-  0.0000000000000000    0.0000000000000000    0.4999999999999998 # Nd14
-  0.2499999999999999    0.2499999999999999    0.5200000000000000 # Nd15
-  0.7499999999999996    0.7499999999999996    0.4800000000000001 # Nd16
-  0.4999999999999998    0.0000000000000000    0.4999999999999998 # Nd17
-  0.2499999999999999    0.2499999999999999    0.9800000000000001 # Nd18
-  0.7499999999999996    0.7499999999999996    0.0200000000000001 # Nd19
-  0.4999999999999998    0.4999999999999998    0.4999999999999998 # Nd20
-  0.0000000000000000    0.7499999999999996    0.2499999999999999 # Mo1
-  0.0000000000000000    0.2499999999999999    0.7499999999999996 # Mo2
-  0.7499999999999996    0.0000000000000000    0.2499999999999999 # Mo3
-  0.2500000000000004    0.0000000000000000    0.7499999999999996 # Mo4
-  0.4999999999999998    0.7499999999999996    0.2499999999999999 # Mo5
-  0.4999999999999998    0.2499999999999999    0.7499999999999996 # Mo6
-  0.7499999999999996    0.4999999999999998    0.2499999999999999 # Mo7
-  0.2499999999999999    0.4999999999999998    0.7499999999999996 # Mo8
-  0.2499999999999999    0.7499999999999996    0.4999999999999998 # Mo9
-  0.7499999999999996    0.2499999999999999    0.4999999999999998 # Mo10
-  0.2499999999999999    0.7499999999999996    0.0000000000000000 # Mo11
-  0.7499999999999996    0.2499999999999999    0.0000000000000000 # Mo12
-  0.3299999999999999    0.0700000000000002    0.8699999999999999 # O1
-  0.1279999999999998    0.1279999999999998    0.1279999999999998 # O2
-  0.6700000000000002    0.9299999999999998    0.1300000000000001 # O3
-  0.8720000000000002    0.8720000000000002    0.8720000000000002 # O4
-  0.4300000000000001    0.3299999999999999    0.8699999999999999 # O5
-  0.3719999999999999    0.1279999999999998    0.1279999999999998 # O6
-  0.5700000000000000    0.6700000000000002    0.1300000000000001 # O7
-  0.6280000000000001    0.8720000000000002    0.8720000000000002 # O8
-  0.1699999999999999    0.4300000000000001    0.8699999999999999 # O9
-  0.3719999999999999    0.3719999999999999    0.1279999999999998 # O10
-  0.8300000000000003    0.5700000000000000    0.1300000000000001 # O11
-  0.6280000000000001    0.6280000000000001    0.8720000000000002 # O12
-  0.0700000000000002    0.1699999999999999    0.8699999999999999 # O13
-  0.1279999999999998    0.3719999999999999    0.1279999999999998 # O14
-  0.9299999999999998    0.8300000000000003    0.1300000000000001 # O15
-  0.8720000000000002    0.6280000000000001    0.8720000000000002 # O16
-  0.3299999999999999    0.6299999999999999    0.0700000000000002 # O17
-  0.6700000000000002    0.3700000000000002    0.9299999999999998 # O18
-  0.3299999999999999    0.4300000000000001    0.6299999999999999 # O19
-  0.1279999999999998    0.3719999999999999    0.3719999999999999 # O20
-  0.6700000000000002    0.5700000000000000    0.3700000000000002 # O21
-  0.8720000000000002    0.6280000000000001    0.6280000000000001 # O22
-  0.3299999999999999    0.8699999999999999    0.4300000000000001 # O23
-  0.1279999999999998    0.1279999999999998    0.3719999999999999 # O24
-  0.6700000000000002    0.1300000000000001    0.5700000000000000 # O25
-  0.8720000000000002    0.8720000000000002    0.6280000000000001 # O26
-  0.8699999999999999    0.0700000000000002    0.1699999999999999 # O27
-  0.1300000000000001    0.9299999999999998    0.8300000000000003 # O28
-  0.1699999999999999    0.0700000000000002    0.6299999999999999 # O29
-  0.3719999999999999    0.1279999999999998    0.3719999999999999 # O30
-  0.8300000000000003    0.9299999999999998    0.3700000000000002 # O31
-  0.6280000000000001    0.8720000000000002    0.6280000000000001 # O32
-  0.6299999999999999    0.0700000000000002    0.3299999999999999 # O33
-  0.3700000000000002    0.9299999999999998    0.6700000000000002 # O34
-  0.8699999999999999    0.3299999999999999    0.0700000000000002 # O35
-  0.1300000000000001    0.6700000000000002    0.9299999999999998 # O36
-  0.0700000000000002    0.8699999999999999    0.3299999999999999 # O37
-  0.9299999999999998    0.1300000000000001    0.6700000000000002 # O38
-  0.4300000000000001    0.6299999999999999    0.3299999999999999 # O39
-  0.5700000000000000    0.3700000000000002    0.6700000000000002 # O40
-  0.8699999999999999    0.1699999999999999    0.4300000000000001 # O41
-  0.1300000000000001    0.8300000000000003    0.5700000000000000 # O42
-  0.4300000000000001    0.8699999999999999    0.1699999999999999 # O43
-  0.5700000000000000    0.1300000000000001    0.8300000000000003 # O44
-  0.6299999999999999    0.1699999999999999    0.0700000000000002 # O45
-  0.3700000000000002    0.8300000000000003    0.9299999999999998 # O46
-  0.6299999999999999    0.3299999999999999    0.4300000000000001 # O47
-  0.3700000000000002    0.6700000000000002    0.5700000000000000 # O48
-  0.0700000000000002    0.6299999999999999    0.1699999999999999 # O49
-  0.9299999999999998    0.3700000000000002    0.8300000000000003 # O50
-  0.0700000000000002    0.3299999999999999    0.6299999999999999 # O51
-  0.9299999999999998    0.6700000000000002    0.3700000000000002 # O52
-  0.4300000000000001    0.1699999999999999    0.6299999999999999 # O53
-  0.3719999999999999    0.3719999999999999    0.3719999999999999 # O54
-  0.5700000000000000    0.8300000000000003    0.3700000000000002 # O55
-  0.6280000000000001    0.6280000000000001    0.6280000000000001 # O56
-  0.1699999999999999    0.8699999999999999    0.0700000000000002 # O57
-  0.8300000000000003    0.1300000000000001    0.9299999999999998 # O58
-  0.1699999999999999    0.6299999999999999    0.4300000000000001 # O59
-  0.8300000000000003    0.3700000000000002    0.5700000000000000 # O60
-  0.8699999999999999    0.4300000000000001    0.3299999999999999 # O61
-  0.1300000000000001    0.5700000000000000    0.6700000000000002 # O62
-  0.6299999999999999    0.4300000000000001    0.1699999999999999 # O63
-  0.3700000000000002    0.5700000000000000    0.8300000000000003 # O64
diff --git a/test/functional/python/data/cubic/POSCAR-222-2 b/test/functional/python/data/cubic/POSCAR-222-2
deleted file mode 100644
index dc0e252c5..000000000
--- a/test/functional/python/data/cubic/POSCAR-222-2
+++ /dev/null
@@ -1,271 +0,0 @@
-$cell vectors
-1.0
- 16.2559923508729689    0.0000000000000000    0.0000000000000000
-  0.0000000000000000   16.2559923508729689    0.0000000000000000
-  0.0000000000000000    0.0000000000000000   16.2559923508729689
- 24 144 96
-Direct
-  0.4980999999999999    0.4980999999999999    0.2499999999999999 # Zn1
-  0.5018999999999999    0.5019000000000002    0.7499999999999999 # Zn2
-  0.0019000000000002    0.4980999999999999    0.2499999999999999 # Zn3
-  0.9980999999999999    0.5019000000000002    0.7499999999999999 # Zn4
-  0.0018999999999999    0.0019000000000002    0.2499999999999999 # Zn5
-  0.9980999999999999    0.9980999999999999    0.7499999999999999 # Zn6
-  0.4980999999999999    0.0019000000000002    0.2499999999999999 # Zn7
-  0.5019000000000002    0.9980999999999999    0.7499999999999999 # Zn8
-  0.4980999999999999    0.2500000000000002    0.4980999999999999 # Zn9
-  0.5018999999999999    0.7500000000000002    0.5018999999999999 # Zn10
-  0.4980999999999999    0.2499999999999999    0.0018999999999999 # Zn11
-  0.5019000000000002    0.7500000000000002    0.9980999999999999 # Zn12
-  0.2500000000000002    0.4980999999999999    0.0018999999999999 # Zn13
-  0.7500000000000002    0.5019000000000002    0.9980999999999999 # Zn14
-  0.2500000000000002    0.4981000000000003    0.4980999999999999 # Zn15
-  0.7499999999999999    0.5019000000000002    0.5018999999999999 # Zn16
-  0.0019000000000002    0.2500000000000002    0.4980999999999999 # Zn17
-  0.9980999999999999    0.7500000000000002    0.5018999999999999 # Zn18
-  0.2499999999999999    0.0018999999999999    0.0018999999999999 # Zn19
-  0.7500000000000002    0.9981000000000003    0.9980999999999999 # Zn20
-  0.0018999999999999    0.2499999999999999    0.0018999999999999 # Zn21
-  0.9980999999999999    0.7500000000000002    0.9980999999999999 # Zn22
-  0.2499999999999999    0.0019000000000002    0.4980999999999999 # Zn23
-  0.7500000000000002    0.9980999999999999    0.5018999999999999 # Zn24
-  0.4615000000000001    0.5370000000000001    0.3632000000000001 # O1
-  0.3803000000000002    0.4871000000000001    0.1977000000000002 # O2
-  0.5039000000000001    0.6190000000000001    0.1998000000000001 # O3
-  0.5385000000000001    0.4630000000000001    0.6368000000000000 # O4
-  0.6196999999999999    0.5129000000000002    0.8023000000000000 # O5
-  0.4961000000000000    0.3810000000000000    0.8002000000000001 # O6
-  0.9630000000000000    0.4615000000000001    0.3632000000000001 # O7
-  0.0128999999999999    0.3802999999999999    0.1977000000000002 # O8
-  0.8810000000000002    0.5039000000000001    0.1998000000000001 # O9
-  0.0369999999999999    0.5385000000000001    0.6368000000000000 # O10
-  0.9870999999999999    0.6197000000000003    0.8023000000000000 # O11
-  0.1190000000000001    0.4961000000000000    0.8002000000000001 # O12
-  0.0385000000000000    0.9630000000000000    0.3632000000000001 # O13
-  0.1197000000000001    0.0128999999999999    0.1977000000000002 # O14
-  0.9960999999999999    0.8810000000000002    0.1998000000000001 # O15
-  0.9615000000000001    0.0369999999999999    0.6368000000000000 # O16
-  0.8803000000000003    0.9870999999999999    0.8023000000000000 # O17
-  0.0039000000000003    0.1190000000000001    0.8002000000000001 # O18
-  0.5370000000000001    0.0385000000000000    0.3632000000000001 # O19
-  0.4871000000000001    0.1197000000000001    0.1977000000000002 # O20
-  0.6190000000000001    0.9960999999999999    0.1998000000000001 # O21
-  0.4630000000000001    0.9615000000000001    0.6368000000000000 # O22
-  0.5128999999999999    0.8803000000000003    0.8023000000000000 # O23
-  0.3810000000000000    0.0039000000000003    0.8002000000000001 # O24
-  0.4615000000000001    0.1367999999999999    0.5370000000000001 # O25
-  0.3803000000000002    0.3023000000000002    0.4871000000000001 # O26
-  0.5039000000000001    0.3002000000000000    0.6190000000000001 # O27
-  0.5385000000000001    0.8632000000000002    0.4630000000000001 # O28
-  0.6196999999999999    0.6977000000000003    0.5128999999999999 # O29
-  0.4961000000000000    0.6997999999999999    0.3810000000000000 # O30
-  0.4615000000000001    0.9630000000000000    0.1367999999999999 # O31
-  0.3802999999999999    0.0129000000000002    0.3023000000000000 # O32
-  0.5039000000000001    0.8810000000000002    0.3002000000000000 # O33
-  0.5385000000000001    0.0369999999999999    0.8632000000000002 # O34
-  0.6197000000000003    0.9870999999999999    0.6977000000000003 # O35
-  0.4961000000000000    0.1190000000000001    0.6997999999999999 # O36
-  0.4615000000000001    0.3632000000000001    0.9630000000000000 # O37
-  0.3802999999999999    0.1977000000000002    0.0128999999999999 # O38
-  0.5039000000000001    0.1998000000000001    0.8810000000000002 # O39
-  0.5385000000000001    0.6368000000000000    0.0369999999999999 # O40
-  0.6197000000000003    0.8023000000000002    0.9870999999999999 # O41
-  0.4961000000000000    0.8002000000000001    0.1190000000000001 # O42
-  0.3632000000000001    0.5370000000000001    0.0385000000000000 # O43
-  0.1977000000000002    0.4871000000000001    0.1197000000000001 # O44
-  0.1998000000000001    0.6190000000000001    0.9960999999999999 # O45
-  0.6368000000000000    0.4630000000000001    0.9615000000000001 # O46
-  0.8023000000000000    0.5129000000000002    0.8803000000000003 # O47
-  0.8002000000000001    0.3810000000000000    0.0038999999999999 # O48
-  0.0385000000000000    0.5370000000000001    0.1367999999999999 # O49
-  0.1197000000000001    0.4871000000000001    0.3023000000000000 # O50
-  0.9960999999999999    0.6190000000000001    0.3002000000000000 # O51
-  0.9615000000000001    0.4630000000000001    0.8632000000000002 # O52
-  0.8803000000000003    0.5129000000000002    0.6977000000000003 # O53
-  0.0038999999999999    0.3810000000000000    0.6997999999999999 # O54
-  0.1367999999999999    0.5370000000000001    0.4615000000000001 # O55
-  0.3023000000000002    0.4871000000000001    0.3802999999999999 # O56
-  0.3002000000000003    0.6190000000000001    0.5039000000000001 # O57
-  0.8632000000000002    0.4630000000000001    0.5385000000000001 # O58
-  0.6977000000000003    0.5129000000000002    0.6196999999999999 # O59
-  0.6997999999999999    0.3810000000000000    0.4961000000000000 # O60
-  0.3632000000000001    0.4615000000000001    0.5370000000000001 # O61
-  0.1977000000000002    0.3803000000000002    0.4871000000000001 # O62
-  0.1998000000000001    0.5039000000000003    0.6190000000000001 # O63
-  0.6368000000000000    0.5385000000000001    0.4630000000000001 # O64
-  0.8023000000000000    0.6197000000000003    0.5128999999999999 # O65
-  0.8002000000000001    0.4961000000000000    0.3810000000000000 # O66
-  0.5370000000000001    0.3632000000000001    0.4615000000000001 # O67
-  0.4871000000000001    0.1977000000000002    0.3802999999999999 # O68
-  0.6190000000000001    0.1998000000000001    0.5039000000000001 # O69
-  0.4630000000000001    0.6368000000000000    0.5385000000000001 # O70
-  0.5128999999999999    0.8023000000000002    0.6196999999999999 # O71
-  0.3810000000000000    0.8002000000000001    0.4961000000000000 # O72
-  0.9630000000000000    0.1367999999999999    0.4615000000000001 # O73
-  0.0128999999999999    0.3023000000000002    0.3802999999999999 # O74
-  0.8810000000000002    0.3002000000000000    0.5039000000000001 # O75
-  0.0369999999999999    0.8632000000000002    0.5385000000000001 # O76
-  0.9870999999999999    0.6977000000000003    0.6196999999999999 # O77
-  0.1190000000000001    0.6998000000000002    0.4961000000000000 # O78
-  0.3632000000000001    0.0385000000000000    0.9630000000000000 # O79
-  0.1977000000000002    0.1197000000000001    0.0128999999999999 # O80
-  0.1998000000000001    0.9960999999999999    0.8810000000000002 # O81
-  0.6368000000000000    0.9615000000000001    0.0369999999999999 # O82
-  0.8023000000000002    0.8803000000000003    0.9870999999999999 # O83
-  0.8002000000000001    0.0038999999999999    0.1190000000000001 # O84
-  0.9630000000000000    0.3632000000000001    0.0385000000000000 # O85
-  0.0128999999999999    0.1977000000000002    0.1197000000000001 # O86
-  0.8810000000000002    0.1998000000000001    0.9960999999999999 # O87
-  0.0369999999999999    0.6368000000000000    0.9615000000000001 # O88
-  0.9870999999999999    0.8023000000000002    0.8803000000000003 # O89
-  0.1190000000000001    0.8002000000000001    0.0039000000000003 # O90
-  0.1367999999999999    0.0385000000000000    0.5370000000000001 # O91
-  0.3023000000000002    0.1197000000000001    0.4871000000000001 # O92
-  0.3002000000000003    0.9960999999999999    0.6190000000000001 # O93
-  0.8632000000000002    0.9615000000000001    0.4630000000000001 # O94
-  0.6977000000000003    0.8803000000000003    0.5128999999999999 # O95
-  0.6997999999999999    0.0038999999999999    0.3810000000000000 # O96
-  0.1367999999999999    0.4615000000000001    0.9630000000000000 # O97
-  0.3023000000000000    0.3802999999999999    0.0128999999999999 # O98
-  0.3002000000000003    0.5039000000000003    0.8810000000000002 # O99
-  0.8632000000000002    0.5385000000000001    0.0369999999999999 # O100
-  0.6977000000000003    0.6197000000000003    0.9870999999999999 # O101
-  0.6997999999999999    0.4961000000000000    0.1190000000000001 # O102
-  0.5370000000000001    0.1367999999999999    0.0385000000000000 # O103
-  0.4871000000000001    0.3023000000000000    0.1197000000000001 # O104
-  0.6190000000000001    0.3002000000000003    0.9960999999999999 # O105
-  0.4630000000000001    0.8632000000000002    0.9615000000000001 # O106
-  0.5128999999999999    0.6977000000000003    0.8803000000000003 # O107
-  0.3810000000000000    0.6997999999999999    0.0038999999999999 # O108
-  0.5370000000000001    0.4615000000000001    0.1367999999999999 # O109
-  0.4871000000000001    0.3803000000000002    0.3023000000000000 # O110
-  0.6190000000000001    0.5039000000000001    0.3002000000000000 # O111
-  0.4630000000000001    0.5385000000000001    0.8632000000000002 # O112
-  0.5128999999999999    0.6197000000000003    0.6977000000000003 # O113
-  0.3810000000000000    0.4961000000000000    0.6997999999999999 # O114
-  0.9630000000000000    0.0385000000000000    0.1367999999999999 # O115
-  0.0128999999999999    0.1197000000000001    0.3023000000000000 # O116
-  0.8810000000000002    0.9960999999999999    0.3002000000000000 # O117
-  0.0369999999999999    0.9615000000000001    0.8632000000000002 # O118
-  0.9870999999999999    0.8803000000000003    0.6977000000000003 # O119
-  0.1190000000000001    0.0038999999999999    0.6997999999999999 # O120
-  0.0385000000000000    0.3632000000000001    0.5370000000000001 # O121
-  0.1197000000000001    0.1977000000000002    0.4871000000000001 # O122
-  0.9960999999999999    0.1998000000000001    0.6190000000000001 # O123
-  0.9615000000000001    0.6368000000000000    0.4630000000000001 # O124
-  0.8803000000000003    0.8023000000000002    0.5128999999999999 # O125
-  0.0039000000000003    0.8002000000000001    0.3810000000000000 # O126
-  0.0385000000000000    0.1367999999999999    0.9630000000000000 # O127
-  0.1197000000000001    0.3023000000000000    0.0128999999999999 # O128
-  0.9960999999999999    0.3002000000000003    0.8810000000000002 # O129
-  0.9615000000000001    0.8632000000000002    0.0369999999999999 # O130
-  0.8803000000000003    0.6977000000000003    0.9870999999999999 # O131
-  0.0039000000000003    0.6997999999999999    0.1190000000000001 # O132
-  0.3632000000000001    0.9630000000000000    0.4615000000000001 # O133
-  0.1977000000000002    0.0128999999999999    0.3802999999999999 # O134
-  0.1998000000000001    0.8810000000000002    0.5039000000000001 # O135
-  0.6368000000000004    0.0369999999999999    0.5385000000000001 # O136
-  0.8023000000000002    0.9870999999999999    0.6196999999999999 # O137
-  0.8002000000000001    0.1190000000000001    0.4961000000000000 # O138
-  0.1367999999999999    0.9630000000000000    0.0385000000000000 # O139
-  0.3023000000000000    0.0128999999999999    0.1197000000000001 # O140
-  0.3002000000000003    0.8810000000000002    0.9960999999999999 # O141
-  0.8632000000000002    0.0369999999999999    0.9615000000000001 # O142
-  0.6977000000000003    0.9871000000000003    0.8803000000000003 # O143
-  0.6997999999999999    0.1190000000000001    0.0039000000000003 # O144
-  0.3092000000000000    0.4847000000000000    0.2271000000000000 # C1
-  0.5008999999999999    0.6906000000000001    0.2281000000000000 # C2
-  0.6908000000000002    0.5153000000000002    0.7729000000000001 # C3
-  0.4990999999999999    0.3094000000000000    0.7719000000000001 # C4
-  0.0153000000000001    0.3092000000000000    0.2271000000000000 # C5
-  0.8094000000000001    0.5008999999999999    0.2281000000000000 # C6
-  0.9847000000000000    0.6908000000000002    0.7729000000000001 # C7
-  0.1906000000000000    0.4991000000000002    0.7719000000000001 # C8
-  0.1908000000000001    0.0152999999999998    0.2271000000000000 # C9
-  0.9990999999999999    0.8094000000000001    0.2281000000000000 # C10
-  0.8092000000000004    0.9847000000000000    0.7729000000000001 # C11
-  0.0009000000000002    0.1906000000000000    0.7719000000000001 # C12
-  0.4847000000000000    0.1908000000000001    0.2271000000000000 # C13
-  0.6906000000000001    0.9990999999999999    0.2281000000000000 # C14
-  0.5153000000000002    0.8092000000000000    0.7728999999999998 # C15
-  0.3094000000000000    0.0009000000000002    0.7718999999999997 # C16
-  0.3092000000000000    0.2729000000000001    0.4847000000000000 # C17
-  0.5008999999999999    0.2719000000000001    0.6906000000000001 # C18
-  0.6908000000000002    0.7271000000000000    0.5153000000000002 # C19
-  0.4990999999999999    0.7281000000000001    0.3094000000000000 # C20
-  0.3092000000000000    0.0152999999999998    0.2729000000000001 # C21
-  0.5008999999999999    0.8094000000000001    0.2719000000000001 # C22
-  0.6908000000000002    0.9847000000000000    0.7271000000000000 # C23
-  0.4990999999999999    0.1906000000000000    0.7281000000000001 # C24
-  0.3092000000000000    0.2271000000000000    0.0153000000000001 # C25
-  0.5008999999999999    0.2281000000000000    0.8094000000000001 # C26
-  0.6908000000000002    0.7729000000000001    0.9847000000000000 # C27
-  0.4990999999999999    0.7719000000000001    0.1906000000000000 # C28
-  0.2271000000000000    0.4847000000000000    0.1908000000000001 # C29
-  0.2281000000000000    0.6906000000000001    0.9990999999999999 # C30
-  0.7729000000000001    0.5153000000000002    0.8092000000000000 # C31
-  0.7719000000000001    0.3094000000000000    0.0009000000000002 # C32
-  0.1908000000000001    0.4847000000000002    0.2729000000000001 # C33
-  0.9990999999999999    0.6906000000000001    0.2719000000000001 # C34
-  0.8092000000000000    0.5153000000000002    0.7271000000000000 # C35
-  0.0009000000000002    0.3094000000000000    0.7281000000000001 # C36
-  0.2729000000000001    0.4847000000000002    0.3092000000000000 # C37
-  0.2719000000000001    0.6906000000000001    0.5008999999999999 # C38
-  0.7271000000000000    0.5153000000000002    0.6908000000000002 # C39
-  0.7281000000000001    0.3094000000000000    0.4990999999999999 # C40
-  0.2271000000000000    0.3092000000000000    0.4847000000000000 # C41
-  0.2281000000000000    0.5009000000000002    0.6906000000000001 # C42
-  0.7729000000000001    0.6908000000000002    0.5153000000000002 # C43
-  0.7719000000000001    0.4990999999999999    0.3094000000000000 # C44
-  0.4847000000000000    0.2271000000000000    0.3092000000000000 # C45
-  0.6906000000000001    0.2281000000000000    0.5008999999999999 # C46
-  0.5153000000000002    0.7729000000000001    0.6908000000000002 # C47
-  0.3094000000000000    0.7719000000000001    0.4990999999999999 # C48
-  0.0153000000000001    0.2729000000000001    0.3092000000000000 # C49
-  0.8094000000000001    0.2719000000000001    0.5008999999999999 # C50
-  0.9847000000000000    0.7271000000000000    0.6908000000000002 # C51
-  0.1906000000000000    0.7281000000000001    0.4990999999999999 # C52
-  0.2271000000000000    0.1908000000000001    0.0153000000000001 # C53
-  0.2281000000000000    0.9990999999999999    0.8094000000000001 # C54
-  0.7729000000000001    0.8092000000000004    0.9847000000000000 # C55
-  0.7719000000000001    0.0009000000000002    0.1906000000000000 # C56
-  0.0153000000000001    0.2271000000000000    0.1908000000000001 # C57
-  0.8094000000000001    0.2281000000000000    0.9990999999999999 # C58
-  0.9847000000000000    0.7729000000000001    0.8092000000000000 # C59
-  0.1906000000000000    0.7719000000000001    0.0009000000000002 # C60
-  0.2729000000000001    0.1908000000000001    0.4847000000000000 # C61
-  0.2719000000000001    0.9990999999999999    0.6906000000000001 # C62
-  0.7271000000000000    0.8092000000000000    0.5153000000000002 # C63
-  0.7281000000000001    0.0009000000000002    0.3094000000000000 # C64
-  0.2729000000000001    0.3092000000000000    0.0153000000000001 # C65
-  0.2719000000000001    0.5009000000000002    0.8094000000000001 # C66
-  0.7271000000000000    0.6908000000000002    0.9847000000000000 # C67
-  0.7281000000000001    0.4990999999999999    0.1906000000000000 # C68
-  0.4847000000000000    0.2729000000000001    0.1908000000000001 # C69
-  0.6906000000000001    0.2719000000000001    0.9990999999999999 # C70
-  0.5153000000000002    0.7271000000000000    0.8092000000000000 # C71
-  0.3094000000000000    0.7281000000000001    0.0009000000000002 # C72
-  0.4847000000000000    0.3092000000000000    0.2729000000000001 # C73
-  0.6906000000000001    0.5008999999999999    0.2719000000000001 # C74
-  0.5153000000000002    0.6908000000000002    0.7271000000000000 # C75
-  0.3094000000000000    0.4991000000000002    0.7281000000000001 # C76
-  0.0153000000000001    0.1908000000000001    0.2729000000000001 # C77
-  0.8094000000000001    0.9990999999999999    0.2719000000000001 # C78
-  0.9847000000000000    0.8092000000000000    0.7271000000000000 # C79
-  0.1906000000000000    0.0009000000000002    0.7281000000000001 # C80
-  0.1908000000000001    0.2271000000000000    0.4847000000000000 # C81
-  0.9990999999999999    0.2281000000000000    0.6906000000000001 # C82
-  0.8092000000000000    0.7729000000000001    0.5153000000000002 # C83
-  0.0009000000000002    0.7719000000000001    0.3094000000000000 # C84
-  0.1908000000000001    0.2729000000000001    0.0153000000000001 # C85
-  0.9990999999999999    0.2719000000000001    0.8094000000000001 # C86
-  0.8092000000000000    0.7271000000000003    0.9847000000000000 # C87
-  0.0009000000000002    0.7281000000000001    0.1906000000000000 # C88
-  0.2271000000000000    0.0152999999999998    0.3092000000000000 # C89
-  0.2281000000000000    0.8094000000000001    0.5008999999999999 # C90
-  0.7729000000000001    0.9847000000000000    0.6908000000000002 # C91
-  0.7719000000000001    0.1906000000000000    0.4990999999999999 # C92
-  0.2729000000000001    0.0152999999999998    0.1908000000000001 # C93
-  0.2719000000000001    0.8094000000000001    0.9990999999999999 # C94
-  0.7271000000000000    0.9847000000000002    0.8092000000000000 # C95
-  0.7281000000000001    0.1906000000000000    0.0009000000000002 # C96
diff --git a/test/functional/python/data/cubic/POSCAR-223 b/test/functional/python/data/cubic/POSCAR-223
deleted file mode 100644
index fe40caf91..000000000
--- a/test/functional/python/data/cubic/POSCAR-223
+++ /dev/null
@@ -1,15 +0,0 @@
-$cell vectors
-1.0
-  6.6699968614863874    0.0000000000000000    0.0000000000000000
-  0.0000000000000000    6.6699968614863874    0.0000000000000000
-  0.0000000000000000    0.0000000000000000    6.6699968614863874
- 8
-Direct
-  0.0000000000000000    0.0000000000000000    0.0000000000000000 # F1
-  0.2500000000000004    0.5000000000000000    0.0000000000000000 # F2
-  0.7499999999999997    0.5000000000000000    0.0000000000000000 # F3
-  0.5000000000000000    0.5000000000000000    0.5000000000000000 # F4
-  0.0000000000000000    0.7499999999999997    0.5000000000000000 # F5
-  0.0000000000000000    0.2500000000000004    0.5000000000000000 # F6
-  0.5000000000000000    0.0000000000000000    0.2499999999999996 # F7
-  0.5000000000000000    0.0000000000000000    0.7499999999999997 # F8
diff --git a/test/functional/python/data/cubic/POSCAR-223-2 b/test/functional/python/data/cubic/POSCAR-223-2
deleted file mode 100644
index 10584999e..000000000
--- a/test/functional/python/data/cubic/POSCAR-223-2
+++ /dev/null
@@ -1,61 +0,0 @@
-$cell vectors
-1.0
- 10.2999951534197578    0.0000000000000000    0.0000000000000000
-  0.0000000000000000   10.2999951534197578    0.0000000000000000
-  0.0000000000000000    0.0000000000000000   10.2999951534197578
- 46 8
-Direct
-  0.2500000000000001    0.0000000000000000    0.5000000000000002 # Si1
-  0.1850000000000001    0.1850000000000001    0.1850000000000001 # Si2
-  0.0000000000000000    0.3060000000000000    0.1179999999999998 # Si3
-  0.7499999999999999    0.0000000000000000    0.5000000000000002 # Si4
-  0.8149999999999999    0.8150000000000005    0.8149999999999999 # Si5
-  0.0000000000000000    0.6940000000000001    0.8820000000000002 # Si6
-  0.5000000000000002    0.7499999999999999    0.0000000000000000 # Si7
-  0.3150000000000002    0.6850000000000004    0.6850000000000004 # Si8
-  0.1940000000000003    0.5000000000000002    0.6180000000000001 # Si9
-  0.5000000000000002    0.2500000000000001    0.0000000000000000 # Si10
-  0.6850000000000004    0.3150000000000002    0.3150000000000002 # Si11
-  0.8060000000000002    0.5000000000000002    0.3820000000000000 # Si12
-  0.8149999999999999    0.8149999999999999    0.1850000000000001 # Si13
-  0.0000000000000000    0.6940000000000001    0.1179999999999998 # Si14
-  0.1850000000000001    0.1850000000000001    0.8149999999999999 # Si15
-  0.0000000000000000    0.3060000000000000    0.8820000000000002 # Si16
-  0.6850000000000004    0.3150000000000002    0.6850000000000004 # Si17
-  0.8060000000000002    0.5000000000000002    0.6180000000000001 # Si18
-  0.3150000000000002    0.6850000000000004    0.3150000000000002 # Si19
-  0.1940000000000003    0.5000000000000002    0.3820000000000000 # Si20
-  0.5000000000000002    0.3820000000000000    0.8060000000000002 # Si21
-  0.5000000000000002    0.6180000000000001    0.1939999999999998 # Si22
-  0.1850000000000001    0.8150000000000005    0.8149999999999999 # Si23
-  0.8149999999999999    0.1850000000000001    0.1850000000000001 # Si24
-  0.6850000000000004    0.6850000000000004    0.3150000000000002 # Si25
-  0.3150000000000002    0.3150000000000002    0.6850000000000004 # Si26
-  0.0000000000000000    0.5000000000000002    0.2500000000000001 # Si27
-  0.6180000000000001    0.8060000000000002    0.5000000000000002 # Si28
-  0.0000000000000000    0.5000000000000002    0.7499999999999999 # Si29
-  0.3820000000000000    0.1940000000000003    0.5000000000000002 # Si30
-  0.8149999999999999    0.1850000000000001    0.8149999999999999 # Si31
-  0.1850000000000001    0.8149999999999999    0.1850000000000001 # Si32
-  0.3820000000000000    0.8060000000000002    0.5000000000000002 # Si33
-  0.6180000000000001    0.1940000000000003    0.5000000000000002 # Si34
-  0.1179999999999998    0.0000000000000000    0.3060000000000000 # Si35
-  0.8820000000000002    0.0000000000000000    0.6940000000000001 # Si36
-  0.3060000000000000    0.1179999999999998    0.0000000000000000 # Si37
-  0.6940000000000001    0.8820000000000002    0.0000000000000000 # Si38
-  0.1179999999999998    0.0000000000000000    0.6940000000000001 # Si39
-  0.8820000000000002    0.0000000000000000    0.3060000000000000 # Si40
-  0.6940000000000001    0.1179999999999998    0.0000000000000000 # Si41
-  0.3060000000000000    0.8820000000000002    0.0000000000000000 # Si42
-  0.3150000000000002    0.3150000000000002    0.3150000000000002 # Si43
-  0.6850000000000004    0.6850000000000004    0.6850000000000004 # Si44
-  0.5000000000000002    0.6180000000000001    0.8060000000000002 # Si45
-  0.5000000000000002    0.3820000000000000    0.1939999999999998 # Si46
-  0.0000000000000000    0.0000000000000000    0.0000000000000000 # K1
-  0.2500000000000001    0.5000000000000002    0.0000000000000000 # K2
-  0.7499999999999999    0.5000000000000002    0.0000000000000000 # K3
-  0.5000000000000002    0.5000000000000002    0.5000000000000002 # K4
-  0.0000000000000000    0.7500000000000003    0.5000000000000002 # K5
-  0.0000000000000000    0.2500000000000001    0.5000000000000002 # K6
-  0.5000000000000002    0.0000000000000000    0.2500000000000001 # K7
-  0.5000000000000002    0.0000000000000000    0.7499999999999999 # K8
diff --git a/test/functional/python/data/cubic/POSCAR-224 b/test/functional/python/data/cubic/POSCAR-224
deleted file mode 100644
index 558d8aa63..000000000
--- a/test/functional/python/data/cubic/POSCAR-224
+++ /dev/null
@@ -1,17 +0,0 @@
-$cell vectors
-1.0
-  4.9039976924631548    0.0000000000000000    0.0000000000000000
-  0.0000000000000000    4.9039976924631548    0.0000000000000000
-  0.0000000000000000    0.0000000000000000    4.9039976924631548
- 4 6
-Direct
-  0.2500000000000000    0.2500000000000000    0.2500000000000000 # Ag1
-  0.2500000000000000    0.7500000000000000    0.7500000000000000 # Ag2
-  0.7500000000000000    0.7500000000000000    0.2500000000000000 # Ag3
-  0.7500000000000000    0.2500000000000000    0.7500000000000000 # Ag4
-  0.5000000000000000    0.0000000000000000    0.0000000000000000 # O1
-  0.0000000000000000    0.5000000000000000    0.5000000000000000 # O2
-  0.5000000000000000    0.0000000000000000    0.5000000000000000 # O3
-  0.5000000000000000    0.5000000000000000    0.0000000000000000 # O4
-  0.0000000000000000    0.5000000000000000    0.0000000000000000 # O5
-  0.0000000000000000    0.0000000000000000    0.5000000000000000 # O6
diff --git a/test/functional/python/data/cubic/POSCAR-224-2 b/test/functional/python/data/cubic/POSCAR-224-2
deleted file mode 100644
index 558d8aa63..000000000
--- a/test/functional/python/data/cubic/POSCAR-224-2
+++ /dev/null
@@ -1,17 +0,0 @@
-$cell vectors
-1.0
-  4.9039976924631548    0.0000000000000000    0.0000000000000000
-  0.0000000000000000    4.9039976924631548    0.0000000000000000
-  0.0000000000000000    0.0000000000000000    4.9039976924631548
- 4 6
-Direct
-  0.2500000000000000    0.2500000000000000    0.2500000000000000 # Ag1
-  0.2500000000000000    0.7500000000000000    0.7500000000000000 # Ag2
-  0.7500000000000000    0.7500000000000000    0.2500000000000000 # Ag3
-  0.7500000000000000    0.2500000000000000    0.7500000000000000 # Ag4
-  0.5000000000000000    0.0000000000000000    0.0000000000000000 # O1
-  0.0000000000000000    0.5000000000000000    0.5000000000000000 # O2
-  0.5000000000000000    0.0000000000000000    0.5000000000000000 # O3
-  0.5000000000000000    0.5000000000000000    0.0000000000000000 # O4
-  0.0000000000000000    0.5000000000000000    0.0000000000000000 # O5
-  0.0000000000000000    0.0000000000000000    0.5000000000000000 # O6
diff --git a/test/functional/python/data/cubic/POSCAR-225 b/test/functional/python/data/cubic/POSCAR-225
deleted file mode 100644
index 536237de7..000000000
--- a/test/functional/python/data/cubic/POSCAR-225
+++ /dev/null
@@ -1,43 +0,0 @@
-$cell vectors
-1.0
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-  0.0000000000000000    9.9899952992877097    0.0000000000000000
-  0.0000000000000000    0.0000000000000000    9.9899952992877097
- 8 4 24
-Direct
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-  0.2499999999999999    0.7500000000000001    0.7499999999999997 # K2
-  0.7500000000000001    0.2499999999999999    0.7499999999999997 # K3
-  0.7500000000000001    0.7499999999999997    0.2499999999999999 # K4
-  0.7500000000000001    0.7500000000000001    0.7499999999999997 # K5
-  0.7499999999999997    0.2499999999999999    0.2499999999999999 # K6
-  0.2499999999999999    0.7499999999999997    0.2499999999999999 # K7
-  0.2499999999999999    0.2499999999999999    0.7499999999999997 # K8
-  0.0000000000000000    0.0000000000000000    0.0000000000000000 # Sn1
-  0.0000000000000000    0.4999999999999998    0.4999999999999998 # Sn2
-  0.4999999999999998    0.0000000000000000    0.4999999999999998 # Sn3
-  0.4999999999999998    0.4999999999999998    0.0000000000000000 # Sn4
-  0.2410999999999999    0.0000000000000000    0.0000000000000000 # Cl1
-  0.2410999999999999    0.4999999999999998    0.4999999999999998 # Cl2
-  0.7410999999999996    0.0000000000000000    0.4999999999999998 # Cl3
-  0.7410999999999996    0.4999999999999998    0.0000000000000000 # Cl4
- -0.2410999999999999    0.0000000000000000    0.0000000000000000 # Cl5
- -0.2410999999999999    0.4999999999999998    0.4999999999999998 # Cl6
-  0.2588999999999999    0.0000000000000000    0.4999999999999998 # Cl7
-  0.2588999999999999    0.4999999999999998    0.0000000000000000 # Cl8
-  0.0000000000000000    0.2410999999999999    0.0000000000000000 # Cl9
-  0.0000000000000000    0.7411000000000002    0.4999999999999998 # Cl10
-  0.4999999999999998    0.2410999999999999    0.4999999999999998 # Cl11
-  0.4999999999999998    0.7410999999999996    0.0000000000000000 # Cl12
-  0.0000000000000000   -0.2410999999999999    0.0000000000000000 # Cl13
-  0.0000000000000000    0.2588999999999999    0.4999999999999998 # Cl14
-  0.4999999999999998   -0.2410999999999999    0.4999999999999998 # Cl15
-  0.4999999999999998    0.2588999999999999    0.0000000000000000 # Cl16
-  0.0000000000000000    0.0000000000000000   -0.2410999999999999 # Cl17
-  0.0000000000000000    0.4999999999999998    0.2588999999999999 # Cl18
-  0.4999999999999998    0.0000000000000000    0.2588999999999999 # Cl19
-  0.4999999999999998    0.4999999999999998   -0.2410999999999999 # Cl20
-  0.0000000000000000    0.0000000000000000    0.2410999999999999 # Cl21
-  0.0000000000000000    0.4999999999999998    0.7410999999999996 # Cl22
-  0.4999999999999998    0.0000000000000000    0.7410999999999996 # Cl23
-  0.4999999999999998    0.4999999999999998    0.2410999999999999 # Cl24
diff --git a/test/functional/python/data/cubic/POSCAR-225-2 b/test/functional/python/data/cubic/POSCAR-225-2
deleted file mode 100644
index 631dab975..000000000
--- a/test/functional/python/data/cubic/POSCAR-225-2
+++ /dev/null
@@ -1,47 +0,0 @@
-$cell vectors
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- 8 4 4 24
-Direct
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-  0.2500000000000000    0.7500000000000002    0.7500000000000002 # Ba2
-  0.7500000000000002    0.2500000000000000    0.7500000000000002 # Ba3
-  0.7500000000000002    0.7500000000000002    0.2500000000000000 # Ba4
-  0.7500000000000002    0.7500000000000002    0.7500000000000002 # Ba5
-  0.7500000000000002    0.2500000000000000    0.2500000000000000 # Ba6
-  0.2500000000000000    0.7500000000000002    0.2500000000000000 # Ba7
-  0.2500000000000000    0.2500000000000000    0.7500000000000002 # Ba8
-  0.0000000000000000    0.0000000000000000    0.0000000000000000 # Mn1
-  0.0000000000000000    0.5000000000000000    0.5000000000000000 # Mn2
-  0.5000000000000000    0.0000000000000000    0.5000000000000000 # Mn3
-  0.5000000000000000    0.5000000000000000    0.0000000000000000 # Mn4
-  0.5000000000000000    0.5000000000000000    0.5000000000000000 # W1
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-  0.0000000000000000    0.7500000000000002    0.0000000000000000 # O13
-  0.0000000000000000    0.2500000000000000    0.5000000000000000 # O14
-  0.5000000000000000    0.7500000000000002    0.5000000000000000 # O15
-  0.5000000000000000    0.2500000000000000    0.0000000000000000 # O16
-  0.0000000000000000    0.0000000000000000    0.7500000000000002 # O17
-  0.0000000000000000    0.5000000000000000    0.2500000000000000 # O18
-  0.5000000000000000    0.0000000000000000    0.2500000000000000 # O19
-  0.5000000000000000    0.5000000000000000    0.7500000000000002 # O20
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-  0.0000000000000000    0.5000000000000000    0.7500000000000002 # O22
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diff --git a/test/functional/python/data/cubic/POSCAR-226 b/test/functional/python/data/cubic/POSCAR-226
deleted file mode 100644
index 360dc3ba6..000000000
--- a/test/functional/python/data/cubic/POSCAR-226
+++ /dev/null
@@ -1,1607 +0,0 @@
-$cell vectors
-1.0
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-  0.0000000000000000   25.0599882082232170    0.0000000000000000
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- 144 1456
-Direct
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-  0.1258000000000000    0.2500000000000001    0.2499999999999999 # Xe2
-  0.1258000000000000    0.7500000000000000    0.7499999999999998 # Xe3
-  0.6258000000000000    0.2499999999999999    0.7499999999999998 # Xe4
-  0.6258000000000000    0.7499999999999998    0.2499999999999999 # Xe5
-  0.9158999999999998   -0.0000000000000001    0.6909000000000002 # Xe6
-  0.8741999999999999    0.7500000000000000    0.7499999999999998 # Xe7
-  0.9158999999999998    0.4999999999999999    0.1909000000000001 # Xe8
-  0.8741999999999999    0.2500000000000001    0.2499999999999999 # Xe9
-  0.4159000000000000    0.0000000000000000    0.1909000000000001 # Xe10
-  0.3741999999999999    0.7499999999999998    0.2499999999999999 # Xe11
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-  0.3741999999999999    0.2499999999999999    0.7499999999999998 # Xe13
-  0.0000000000000000    0.0840999999999999    0.8090999999999998 # Xe14
-  0.7499999999999998    0.1257999999999999    0.7499999999999998 # Xe15
-  0.0000000000000000    0.5840999999999997    0.3090999999999999 # Xe16
-  0.7499999999999998    0.6258000000000000    0.2499999999999999 # Xe17
-  0.5000000000000000    0.0841000000000000    0.3090999999999999 # Xe18
-  0.2499999999999999    0.1258000000000000    0.2499999999999999 # Xe19
-  0.5000000000000002    0.5840999999999998    0.8090999999999998 # Xe20
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-  0.0000000000000000    0.9158999999999998    0.1909000000000001 # Xe22
-  0.2500000000000001    0.8741999999999999    0.2499999999999999 # Xe23
-  0.0000000000000000    0.4158999999999999    0.6909000000000002 # Xe24
-  0.2500000000000001    0.3741999999999998    0.7499999999999998 # Xe25
-  0.5000000000000002    0.9159000000000000    0.6909000000000002 # Xe26
-  0.7499999999999998    0.8741999999999999    0.7499999999999998 # Xe27
-  0.5000000000000000    0.4159000000000000    0.1909000000000001 # Xe28
-  0.7499999999999998    0.3741999999999999    0.2499999999999999 # Xe29
-  0.9158999999999998   -0.0000000000000001    0.3090999999999999 # Xe30
-  0.8741999999999999    0.7499999999999998    0.2499999999999999 # Xe31
-  0.9158999999999998    0.4999999999999998    0.8090999999999998 # Xe32
-  0.8741999999999999    0.2499999999999999    0.7499999999999998 # Xe33
-  0.4159000000000000   -0.0000000000000002    0.8090999999999998 # Xe34
-  0.3742000000000001    0.7500000000000000    0.7499999999999998 # Xe35
-  0.4159000000000000    0.4999999999999999    0.3090999999999999 # Xe36
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-  0.0841000000000001    0.4999999999999999    0.1909000000000001 # Xe39
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-  0.2500000000000001    0.8741999999999999    0.7499999999999998 # Xe44
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-  0.5000000000000000    0.9158999999999997    0.3090999999999999 # Xe47
-  0.7499999999999998    0.8741999999999999    0.2499999999999999 # Xe48
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-  0.7499999999999998    0.3741999999999998    0.7499999999999998 # Xe50
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-  0.2500000000000001    0.1257999999999999    0.7499999999999998 # Xe56
-  0.5000000000000000    0.5840999999999998    0.1909000000000001 # Xe57
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-  0.2500000000000001    0.7499999999999998    0.1258000000000000 # Xe85
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-  0.5000000000000000    0.1909000000000000    0.0840999999999999 # Xe124
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-  0.0000000000000000    0.8090999999999997    0.4159000000000000 # Xe126
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-  0.6909000000000002    0.5841000000000000    0.5000000000000000 # Xe134
-  0.1909000000000001    0.0841000000000000    0.5000000000000000 # Xe135
-  0.1909000000000001    0.5840999999999998    0.0000000000000000 # Xe136
-  0.3090999999999999   -0.0000000000000001    0.5840999999999998 # Xe137
-  0.3090999999999999    0.5000000000000000    0.0840999999999999 # Xe138
-  0.8090999999999998    0.0000000000000000    0.0840999999999999 # Xe139
-  0.8090999999999998    0.4999999999999999    0.5840999999999998 # Xe140
-  0.6909000000000002   -0.0000000000000001    0.4159000000000000 # Xe141
-  0.6909000000000002    0.4999999999999998    0.9158999999999998 # Xe142
-  0.1909000000000001   -0.0000000000000002    0.9158999999999998 # Xe143
-  0.1909000000000001    0.4999999999999999    0.4159000000000000 # Xe144
-  0.1400999999999999    0.0400999999999999    0.3355999999999999 # F1
-  0.1406000000000000   -0.0140000000000001    0.2623999999999999 # F2
-  0.0943000000000002    0.9389999999999997    0.3446999999999999 # F3
- -0.0603000000000001    0.0708000000000000    0.3007000000000001 # F4
-  0.0535000000000000    0.0199000000000000    0.3715999999999999 # F5
-  0.0144000000000001    0.9489999999999998    0.2884000000000000 # F6
-  0.0561000000000001    0.2500000000000001    0.2499999999999999 # F7
-  0.1127000000000001    0.1846999999999999    0.2844999999999999 # F8
-  0.2021000000000001    0.2021000000000000    0.2021000000000001 # F9
-  0.1400999999999999    0.5400999999999997    0.8355999999999999 # F10
-  0.1406000000000000    0.4859999999999998    0.7623999999999999 # F11
-  0.0943000000000002    0.4389999999999997    0.8446999999999999 # F12
- -0.0602999999999999    0.5707999999999998    0.8006999999999999 # F13
-  0.0535000000000000    0.5198999999999998    0.8715999999999998 # F14
-  0.0144000000000001    0.4489999999999997    0.7883999999999998 # F15
-  0.0561000000000001    0.7500000000000000    0.7499999999999998 # F16
-  0.1127000000000001    0.6846999999999999    0.7844999999999999 # F17
-  0.2021000000000001    0.7021000000000001    0.7020999999999998 # F18
-  0.6400999999999998    0.0401000000000000    0.8355999999999999 # F19
-  0.6406000000000001   -0.0140000000000002    0.7623999999999999 # F20
-  0.5943000000000002    0.9389999999999999    0.8446999999999999 # F21
-  0.4397000000000001    0.0707999999999999    0.8006999999999999 # F22
-  0.5535000000000000    0.0198999999999999    0.8715999999999998 # F23
-  0.5144000000000001    0.9490000000000000    0.7883999999999998 # F24
-  0.5561000000000000    0.2499999999999999    0.7499999999999998 # F25
-  0.6127000000000000    0.1846999999999998    0.7844999999999999 # F26
-  0.7020999999999998    0.2020999999999999    0.7020999999999998 # F27
-  0.6400999999999998    0.5400999999999998    0.3355999999999999 # F28
-  0.6406000000000001    0.4859999999999999    0.2623999999999999 # F29
-  0.5942999999999999    0.4389999999999998    0.3446999999999999 # F30
-  0.4396999999999999    0.5707999999999999    0.3007000000000001 # F31
-  0.5535000000000000    0.5198999999999999    0.3715999999999999 # F32
-  0.5143999999999999    0.4489999999999998    0.2884000000000000 # F33
-  0.5561000000000000    0.7499999999999998    0.2499999999999999 # F34
-  0.6127000000000000    0.6846999999999999    0.2844999999999999 # F35
-  0.7020999999999998    0.7020999999999998    0.2021000000000001 # F36
- -0.1400999999999999    0.9598999999999999    0.6643999999999998 # F37
-  0.8594000000000001    0.0139999999999999    0.7375999999999998 # F38
- -0.0943000000000000    0.0609999999999999    0.6552999999999998 # F39
-  0.0603000000000001    0.9292000000000000    0.6992999999999999 # F40
-  0.9464999999999997   -0.0199000000000000    0.6284000000000000 # F41
- -0.0143999999999999    0.0509999999999999    0.7116000000000000 # F42
-  0.9438999999999997    0.7500000000000000    0.7499999999999998 # F43
-  0.8872999999999998    0.8152999999999999    0.7155000000000000 # F44
-  0.7979000000000001    0.7978999999999998    0.7979000000000001 # F45
- -0.1400999999999999    0.4599000000000000    0.1644000000000000 # F46
-  0.8594000000000001    0.5140000000000000    0.2375999999999999 # F47
- -0.0943000000000000    0.5609999999999998    0.1553000000000000 # F48
-  0.0603000000000001    0.4291999999999999    0.1992999999999999 # F49
-  0.9464999999999997    0.4800999999999999    0.1284000000000001 # F50
- -0.0143999999999999    0.5510000000000000    0.2116000000000000 # F51
-  0.9438999999999997    0.2500000000000001    0.2499999999999999 # F52
-  0.8872999999999998    0.3152999999999999    0.2155000000000001 # F53
-  0.7979000000000001    0.2978999999999999    0.2978999999999999 # F54
-  0.3599000000000001    0.9598999999999998    0.1644000000000000 # F55
-  0.3593999999999999    0.0140000000000000    0.2375999999999999 # F56
-  0.4057000000000000    0.0610000000000000    0.1553000000000000 # F57
-  0.5603000000000001    0.9291999999999998    0.1992999999999999 # F58
-  0.4464999999999999   -0.0199000000000001    0.1284000000000001 # F59
-  0.4856000000000001    0.0510000000000000    0.2116000000000000 # F60
-  0.4439000000000001    0.7499999999999998    0.2499999999999999 # F61
-  0.3873000000000000    0.8152999999999999    0.2155000000000001 # F62
-  0.2978999999999999    0.7978999999999999    0.2978999999999999 # F63
-  0.3599000000000001    0.4598999999999999    0.6643999999999998 # F64
-  0.3593999999999999    0.5139999999999999    0.7375999999999998 # F65
-  0.4057000000000000    0.5609999999999999    0.6552999999999998 # F66
-  0.5603000000000001    0.4291999999999997    0.6992999999999999 # F67
-  0.4464999999999999    0.4800999999999998    0.6284000000000000 # F68
-  0.4856000000000001    0.5509999999999999    0.7116000000000000 # F69
-  0.4439000000000001    0.2499999999999999    0.7499999999999998 # F70
-  0.3873000000000000    0.3152999999999998    0.7155000000000000 # F71
-  0.2978999999999999    0.2978999999999998    0.7979000000000001 # F72
-  0.9598999999999998    0.1400999999999998    0.8355999999999999 # F73
-  0.0140000000000000    0.1405999999999999    0.7623999999999999 # F74
-  0.0610000000000001    0.0943000000000000    0.8446999999999999 # F75
-  0.9291999999999998   -0.0603000000000000    0.8006999999999999 # F76
- -0.0199000000000000    0.0534999999999998    0.8715999999999998 # F77
-  0.0510000000000000    0.0143999999999999    0.7883999999999998 # F78
-  0.7499999999999998    0.0560999999999999    0.7499999999999998 # F79
-  0.8152999999999999    0.1126999999999999    0.7844999999999999 # F80
-  0.7979000000000001    0.2020999999999999    0.7020999999999998 # F81
-  0.9598999999999998    0.6400999999999997    0.3355999999999999 # F82
-  0.0140000000000000    0.6406000000000001    0.2623999999999999 # F83
-  0.0610000000000001    0.5942999999999998    0.3446999999999999 # F84
-  0.9291999999999998    0.4396999999999998    0.3007000000000001 # F85
- -0.0199000000000000    0.5534999999999999    0.3715999999999999 # F86
-  0.0510000000000000    0.5143999999999997    0.2884000000000000 # F87
-  0.7499999999999998    0.5561000000000000    0.2499999999999999 # F88
-  0.8152999999999999    0.6126999999999999    0.2844999999999999 # F89
-  0.4599000000000001    0.1400999999999998    0.3355999999999999 # F90
-  0.5140000000000000    0.1406000000000000    0.2623999999999999 # F91
-  0.5609999999999998    0.0943000000000001    0.3446999999999999 # F92
-  0.4291999999999999   -0.0602999999999999    0.3007000000000001 # F93
-  0.4800999999999999    0.0535000000000000    0.3715999999999999 # F94
-  0.5510000000000000    0.0143999999999998    0.2884000000000000 # F95
-  0.2499999999999999    0.0561000000000000    0.2499999999999999 # F96
-  0.3153000000000000    0.1127000000000000    0.2844999999999999 # F97
-  0.2978999999999999    0.2021000000000000    0.2021000000000001 # F98
-  0.4599000000000001    0.6400999999999999    0.8355999999999999 # F99
-  0.5140000000000000    0.6405999999999999    0.7623999999999999 # F100
-  0.5610000000000001    0.5942999999999997    0.8446999999999999 # F101
-  0.4291999999999999    0.4396999999999999    0.8006999999999999 # F102
-  0.4800999999999999    0.5534999999999998    0.8715999999999998 # F103
-  0.5510000000000000    0.5144000000000000    0.7883999999999998 # F104
-  0.2500000000000001    0.5560999999999999    0.7499999999999998 # F105
-  0.3153000000000000    0.6126999999999999    0.7844999999999999 # F106
-  0.2978999999999999    0.7021000000000001    0.7020999999999998 # F107
-  0.0401000000000000   -0.1400999999999999    0.1644000000000000 # F108
- -0.0140000000000000    0.8594000000000001    0.2375999999999999 # F109
-  0.9389999999999998   -0.0943000000000000    0.1553000000000000 # F110
-  0.0708000000000000    0.0603000000000000    0.1992999999999999 # F111
-  0.0199000000000000    0.9464999999999997    0.1284000000000001 # F112
-  0.9490000000000000   -0.0143999999999999    0.2116000000000000 # F113
-  0.2500000000000001    0.9438999999999997    0.2499999999999999 # F114
-  0.1847000000000000    0.8872999999999998    0.2155000000000001 # F115
-  0.2021000000000001    0.7978999999999999    0.2978999999999999 # F116
-  0.0401000000000000    0.3598999999999999    0.6643999999999998 # F117
- -0.0140000000000000    0.3593999999999997    0.7375999999999998 # F118
-  0.9389999999999998    0.4056999999999999    0.6552999999999998 # F119
-  0.0708000000000000    0.5603000000000000    0.6992999999999999 # F120
-  0.0199000000000000    0.4464999999999998    0.6284000000000000 # F121
-  0.9490000000000000    0.4855999999999999    0.7116000000000000 # F122
-  0.2500000000000001    0.4439000000000000    0.7499999999999998 # F123
-  0.1847000000000000    0.3872999999999998    0.7155000000000000 # F124
-  0.2021000000000001    0.2978999999999998    0.7979000000000001 # F125
-  0.5400999999999999   -0.1401000000000001    0.6643999999999998 # F126
-  0.4860000000000002    0.8593999999999999    0.7375999999999998 # F127
-  0.4389999999999999   -0.0943000000000001    0.6552999999999998 # F128
-  0.5708000000000000    0.0602999999999999    0.6992999999999999 # F129
-  0.5199000000000000    0.9464999999999996    0.6284000000000000 # F130
-  0.4489999999999999   -0.0144000000000001    0.7116000000000000 # F131
-  0.7499999999999998    0.9439000000000000    0.7499999999999998 # F132
-  0.6847000000000000    0.8872999999999996    0.7155000000000000 # F133
-  0.7020999999999998    0.7978999999999998    0.7979000000000001 # F134
-  0.5400999999999999    0.3598999999999998    0.1644000000000000 # F135
-  0.4860000000000000    0.3593999999999998    0.2375999999999999 # F136
-  0.4389999999999999    0.4056999999999999    0.1553000000000000 # F137
-  0.5708000000000000    0.5602999999999998    0.1992999999999999 # F138
-  0.5199000000000000    0.4464999999999999    0.1284000000000001 # F139
-  0.4489999999999999    0.4856000000000000    0.2116000000000000 # F140
-  0.7499999999999998    0.4438999999999999    0.2499999999999999 # F141
-  0.6847000000000000    0.3872999999999999    0.2155000000000001 # F142
-  0.7020999999999998    0.2978999999999999    0.2978999999999999 # F143
- -0.1400999999999999    0.9598999999999996    0.3355999999999999 # F144
-  0.8594000000000001    0.0140000000000000    0.2623999999999999 # F145
- -0.0943000000000000    0.0610000000000000    0.3446999999999999 # F146
-  0.0603000000000001    0.9291999999999997    0.3007000000000001 # F147
-  0.9464999999999997   -0.0199000000000001    0.3715999999999999 # F148
- -0.0144000000000001    0.0510000000000000    0.2884000000000000 # F149
-  0.9438999999999997    0.7499999999999998    0.2499999999999999 # F150
-  0.8872999999999998    0.8152999999999998    0.2844999999999999 # F151
-  0.7979000000000001    0.7979000000000001    0.2021000000000001 # F152
- -0.1400999999999999    0.4598999999999999    0.8355999999999999 # F153
-  0.8594000000000001    0.5139999999999999    0.7623999999999999 # F154
- -0.0943000000000000    0.5609999999999998    0.8446999999999999 # F155
-  0.0603000000000001    0.4291999999999997    0.8006999999999999 # F156
-  0.9464999999999997    0.4800999999999997    0.8715999999999998 # F157
- -0.0143999999999999    0.5509999999999999    0.7883999999999998 # F158
-  0.9438999999999997    0.2499999999999999    0.7499999999999998 # F159
-  0.8872999999999998    0.3152999999999998    0.7844999999999999 # F160
-  0.7979000000000001    0.2978999999999998    0.7020999999999998 # F161
-  0.3599000000000001    0.9598999999999998    0.8355999999999999 # F162
-  0.3593999999999999    0.0139999999999998    0.7623999999999999 # F163
-  0.4057000000000000    0.0609999999999999    0.8446999999999999 # F164
-  0.5603000000000001    0.9291999999999999    0.8006999999999999 # F165
-  0.4464999999999999   -0.0199000000000000    0.8715999999999998 # F166
-  0.4856000000000001    0.0509999999999999    0.7883999999999998 # F167
-  0.4439000000000001    0.7500000000000000    0.7499999999999998 # F168
-  0.3873000000000002    0.8152999999999999    0.7844999999999999 # F169
-  0.2978999999999999    0.7978999999999999    0.7020999999999998 # F170
-  0.3598999999999999    0.4599000000000000    0.3355999999999999 # F171
-  0.3593999999999999    0.5140000000000000    0.2623999999999999 # F172
-  0.4057000000000000    0.5609999999999999    0.3446999999999999 # F173
-  0.5602999999999998    0.4291999999999999    0.3007000000000001 # F174
-  0.4464999999999999    0.4800999999999999    0.3715999999999999 # F175
-  0.4855999999999999    0.5509999999999999    0.2884000000000000 # F176
-  0.4439000000000000    0.2500000000000001    0.2499999999999999 # F177
-  0.3873000000000000    0.3152999999999999    0.2844999999999999 # F178
-  0.2978999999999999    0.2978999999999999    0.2021000000000001 # F179
-  0.1401000000000001    0.0400999999999998    0.6643999999999998 # F180
-  0.1406000000000000   -0.0140000000000002    0.7375999999999998 # F181
-  0.0943000000000002    0.9390000000000001    0.6552999999999998 # F182
- -0.0602999999999999    0.0707999999999999    0.6992999999999999 # F183
-  0.0535000000000000    0.0198999999999999    0.6284000000000000 # F184
-  0.0144000000000001    0.9490000000000000    0.7116000000000000 # F185
-  0.1127000000000001    0.1846999999999999    0.7155000000000000 # F186
-  0.2021000000000001    0.2020999999999999    0.7979000000000001 # F187
-  0.1401000000000001    0.5400999999999999    0.1644000000000000 # F188
-  0.1406000000000000    0.4859999999999999    0.2375999999999999 # F189
-  0.0943000000000002    0.4389999999999998    0.1553000000000000 # F190
- -0.0602999999999999    0.5708000000000000    0.1992999999999999 # F191
-  0.0535000000000000    0.5199000000000000    0.1284000000000001 # F192
-  0.0144000000000001    0.4489999999999998    0.2116000000000000 # F193
-  0.0561000000000001    0.7499999999999998    0.2499999999999999 # F194
-  0.1127000000000001    0.6847000000000000    0.2155000000000001 # F195
-  0.2021000000000001    0.7020999999999997    0.2978999999999999 # F196
-  0.6400999999999998    0.0400999999999999    0.1644000000000000 # F197
-  0.6406000000000001   -0.0140000000000001    0.2375999999999999 # F198
-  0.5942999999999999    0.9389999999999998    0.1553000000000000 # F199
-  0.4396999999999999    0.0708000000000000    0.1992999999999999 # F200
-  0.5535000000000000    0.0199000000000000    0.1284000000000001 # F201
-  0.5144000000000001    0.9490000000000000    0.2116000000000000 # F202
-  0.6127000000000000    0.1846999999999999    0.2155000000000001 # F203
-  0.7020999999999998    0.2021000000000000    0.2978999999999999 # F204
-  0.6400999999999998    0.5400999999999998    0.6643999999999998 # F205
-  0.6406000000000001    0.4859999999999998    0.7375999999999998 # F206
-  0.5942999999999999    0.4389999999999998    0.6552999999999998 # F207
-  0.4397000000000001    0.5707999999999999    0.6992999999999999 # F208
-  0.5535000000000000    0.5198999999999999    0.6284000000000000 # F209
-  0.5144000000000001    0.4489999999999997    0.7116000000000000 # F210
-  0.6127000000000000    0.6846999999999999    0.7155000000000000 # F211
-  0.7020999999999998    0.7020999999999999    0.7979000000000001 # F212
-  0.0401000000000000   -0.1401000000000001    0.8355999999999999 # F213
- -0.0139999999999998    0.8593999999999999    0.7623999999999999 # F214
-  0.9389999999999998   -0.0943000000000001    0.8446999999999999 # F215
-  0.0708000000000000    0.0602999999999999    0.8006999999999999 # F216
-  0.0199000000000000    0.9464999999999998    0.8715999999999998 # F217
-  0.9490000000000000   -0.0144000000000001    0.7883999999999998 # F218
-  0.2500000000000001    0.9439000000000000    0.7499999999999998 # F219
-  0.1847000000000000    0.8872999999999996    0.7844999999999999 # F220
-  0.2021000000000001    0.7978999999999999    0.7020999999999998 # F221
-  0.0401000000000000    0.3598999999999998    0.3355999999999999 # F222
- -0.0140000000000000    0.3593999999999998    0.2623999999999999 # F223
-  0.9389999999999998    0.4056999999999999    0.3446999999999999 # F224
-  0.0708000000000000    0.5602999999999997    0.3007000000000001 # F225
-  0.0199000000000000    0.4464999999999998    0.3715999999999999 # F226
-  0.9490000000000000    0.4855999999999998    0.2884000000000000 # F227
-  0.2500000000000001    0.4438999999999999    0.2499999999999999 # F228
-  0.1847000000000000    0.3872999999999999    0.2844999999999999 # F229
-  0.2021000000000001    0.2978999999999999    0.2021000000000001 # F230
-  0.5400999999999999   -0.1401000000000002    0.3355999999999999 # F231
-  0.4860000000000000    0.8594000000000001    0.2623999999999999 # F232
-  0.4389999999999999   -0.0943000000000000    0.3446999999999999 # F233
-  0.5708000000000000    0.0603000000000000    0.3007000000000001 # F234
-  0.5199000000000000    0.9464999999999996    0.3715999999999999 # F235
-  0.4489999999999999   -0.0144000000000002    0.2884000000000000 # F236
-  0.7499999999999998    0.9438999999999997    0.2499999999999999 # F237
-  0.6847000000000000    0.8872999999999996    0.2844999999999999 # F238
-  0.7020999999999998    0.7979000000000001    0.2021000000000001 # F239
-  0.5400999999999999    0.3598999999999997    0.8355999999999999 # F240
-  0.4860000000000000    0.3593999999999997    0.7623999999999999 # F241
-  0.4389999999999999    0.4056999999999998    0.8446999999999999 # F242
-  0.5708000000000000    0.5602999999999999    0.8006999999999999 # F243
-  0.5199000000000000    0.4464999999999997    0.8715999999999998 # F244
-  0.4489999999999999    0.4855999999999999    0.7883999999999998 # F245
-  0.7499999999999998    0.4439000000000000    0.7499999999999998 # F246
-  0.6847000000000000    0.3872999999999998    0.7844999999999999 # F247
-  0.7020999999999998    0.2978999999999998    0.7020999999999998 # F248
-  0.9598999999999998    0.1401000000000001    0.1644000000000000 # F249
-  0.0140000000000000    0.1406000000000000    0.2375999999999999 # F250
-  0.0610000000000001    0.0942999999999999    0.1553000000000000 # F251
-  0.9291999999999998   -0.0603000000000001    0.1992999999999999 # F252
- -0.0199000000000000    0.0535000000000000    0.1284000000000001 # F253
-  0.0510000000000000    0.0144000000000001    0.2116000000000000 # F254
-  0.7499999999999998    0.0561000000000000    0.2499999999999999 # F255
-  0.8152999999999999    0.1127000000000000    0.2155000000000001 # F256
-  0.7979000000000001    0.2021000000000000    0.2978999999999999 # F257
-  0.9598999999999998    0.6401000000000000    0.6643999999999998 # F258
-  0.0140000000000000    0.6405999999999999    0.7375999999999998 # F259
-  0.0610000000000001    0.5942999999999998    0.6552999999999998 # F260
-  0.9291999999999998    0.4396999999999999    0.6992999999999999 # F261
- -0.0198999999999998    0.5534999999999999    0.6284000000000000 # F262
-  0.0510000000000000    0.5144000000000000    0.7116000000000000 # F263
-  0.7499999999999998    0.5560999999999999    0.7499999999999998 # F264
-  0.8152999999999999    0.6126999999999999    0.7155000000000000 # F265
-  0.7979000000000001    0.7020999999999999    0.7979000000000001 # F266
-  0.4599000000000001    0.1401000000000000    0.6643999999999998 # F267
-  0.5140000000000000    0.1405999999999999    0.7375999999999998 # F268
-  0.5610000000000001    0.0943000000000000    0.6552999999999998 # F269
-  0.4291999999999999   -0.0603000000000000    0.6992999999999999 # F270
-  0.4800999999999999    0.0534999999999999    0.6284000000000000 # F271
-  0.5510000000000000    0.0144000000000000    0.7116000000000000 # F272
-  0.2500000000000001    0.0560999999999999    0.7499999999999998 # F273
-  0.3153000000000000    0.1126999999999999    0.7155000000000000 # F274
-  0.2978999999999999    0.2020999999999999    0.7979000000000001 # F275
-  0.4599000000000001    0.6400999999999998    0.1644000000000000 # F276
-  0.5140000000000000    0.6406000000000001    0.2375999999999999 # F277
-  0.5610000000000001    0.5942999999999999    0.1553000000000000 # F278
-  0.4291999999999999    0.4396999999999998    0.1992999999999999 # F279
-  0.4800999999999999    0.5535000000000000    0.1284000000000001 # F280
-  0.5510000000000000    0.5143999999999999    0.2116000000000000 # F281
-  0.2500000000000001    0.5561000000000000    0.2499999999999999 # F282
-  0.3153000000000000    0.6127000000000000    0.2155000000000001 # F283
-  0.2978999999999999    0.7020999999999997    0.2978999999999999 # F284
-  0.1400999999999999    0.6643999999999997    0.5400999999999999 # F285
-  0.1406000000000000    0.7375999999999997    0.4860000000000000 # F286
-  0.0943000000000002    0.6552999999999997    0.4389999999999999 # F287
- -0.0602999999999999    0.6992999999999998    0.5708000000000000 # F288
-  0.0535000000000000    0.6283999999999998    0.5199000000000000 # F289
-  0.0144000000000001    0.7115999999999999    0.4489999999999999 # F290
-  0.1127000000000001    0.7154999999999999    0.6847000000000000 # F291
-  0.1400999999999999    0.1644000000000000    0.0401000000000000 # F292
-  0.1406000000000000    0.2375999999999999   -0.0140000000000000 # F293
-  0.0943000000000002    0.1552999999999999    0.9389999999999998 # F294
- -0.0603000000000001    0.1992999999999999    0.0708000000000000 # F295
-  0.0535000000000000    0.1284000000000001    0.0199000000000000 # F296
-  0.0144000000000001    0.2116000000000000    0.9490000000000000 # F297
-  0.1127000000000001    0.2155000000000001    0.1847000000000000 # F298
-  0.6400999999999998    0.6643999999999998    0.0401000000000000 # F299
-  0.6406000000000001    0.7375999999999998   -0.0140000000000000 # F300
-  0.5943000000000002    0.6552999999999998    0.9389999999999998 # F301
-  0.4397000000000001    0.6992999999999999    0.0708000000000000 # F302
-  0.5535000000000000    0.6284000000000000    0.0199000000000000 # F303
-  0.5144000000000001    0.7115999999999998    0.9490000000000000 # F304
-  0.6127000000000000    0.7155000000000000    0.1847000000000000 # F305
-  0.6400999999999998    0.1643999999999999    0.5400999999999999 # F306
-  0.6406000000000001    0.2376000000000000    0.4860000000000000 # F307
-  0.5942999999999999    0.1553000000000000    0.4389999999999999 # F308
-  0.4396999999999999    0.1992999999999998    0.5708000000000000 # F309
-  0.5535000000000000    0.1284000000000000    0.5199000000000000 # F310
-  0.5143999999999999    0.2115999999999999    0.4489999999999999 # F311
-  0.6127000000000000    0.2155000000000000    0.6847000000000000 # F312
- -0.1400999999999999    0.3355999999999998    0.4599000000000001 # F313
-  0.8594000000000001    0.2624000000000000    0.5140000000000000 # F314
- -0.0943000000000000    0.3446999999999998    0.5609999999999998 # F315
-  0.0603000000000001    0.3007000000000000    0.4291999999999999 # F316
-  0.9464999999999997    0.3716000000000000    0.4800999999999999 # F317
- -0.0143999999999999    0.2883999999999999    0.5510000000000000 # F318
-  0.8872999999999998    0.2845000000000000    0.3153000000000000 # F319
- -0.1400999999999999    0.8355999999999997    0.9598999999999998 # F320
-  0.8594000000000001    0.7623999999999999    0.0140000000000000 # F321
- -0.0943000000000000    0.8446999999999999    0.0610000000000001 # F322
-  0.0603000000000001    0.8007000000000000    0.9291999999999998 # F323
-  0.9464999999999997    0.8715999999999998   -0.0199000000000000 # F324
- -0.0143999999999999    0.7883999999999998    0.0510000000000000 # F325
-  0.8872999999999998    0.7845000000000000    0.8152999999999999 # F326
-  0.3599000000000001    0.3355999999999999    0.9598999999999998 # F327
-  0.3593999999999999    0.2623999999999999    0.0140000000000000 # F328
-  0.4057000000000000    0.3446999999999999    0.0610000000000001 # F329
-  0.5603000000000001    0.3006999999999999    0.9291999999999998 # F330
-  0.4464999999999999    0.3715999999999999   -0.0199000000000000 # F331
-  0.4856000000000001    0.2884000000000000    0.0510000000000000 # F332
-  0.3873000000000000    0.2844999999999999    0.8152999999999999 # F333
-  0.3599000000000001    0.8355999999999998    0.4599000000000001 # F334
-  0.3593999999999999    0.7623999999999997    0.5140000000000000 # F335
-  0.4057000000000000    0.8446999999999998    0.5609999999999998 # F336
-  0.5603000000000001    0.8006999999999997    0.4291999999999999 # F337
-  0.4464999999999999    0.8715999999999997    0.4800999999999999 # F338
-  0.4856000000000001    0.7883999999999997    0.5510000000000000 # F339
-  0.3873000000000000    0.7844999999999998    0.3153000000000000 # F340
-  0.1401000000000001    0.9598999999999999    0.6643999999999998 # F341
-  0.1406000000000000    0.0139999999999999    0.7375999999999998 # F342
-  0.0943000000000002    0.0609999999999999    0.6552999999999998 # F343
- -0.0602999999999999    0.9292000000000000    0.6992999999999999 # F344
-  0.0535000000000000   -0.0199000000000000    0.6284000000000000 # F345
-  0.0144000000000001    0.0509999999999999    0.7116000000000000 # F346
-  0.1127000000000001    0.8152999999999999    0.7155000000000000 # F347
-  0.2021000000000001    0.7978999999999998    0.7979000000000001 # F348
-  0.1401000000000001    0.4599000000000000    0.1644000000000000 # F349
-  0.1406000000000000    0.5140000000000000    0.2375999999999999 # F350
-  0.0943000000000002    0.5609999999999998    0.1553000000000000 # F351
- -0.0602999999999999    0.4291999999999999    0.1992999999999999 # F352
-  0.0535000000000000    0.4800999999999999    0.1284000000000001 # F353
-  0.0144000000000001    0.5510000000000000    0.2116000000000000 # F354
-  0.1127000000000001    0.3152999999999999    0.2155000000000001 # F355
-  0.2021000000000001    0.2978999999999999    0.2978999999999999 # F356
-  0.6400999999999998    0.9598999999999998    0.1644000000000000 # F357
-  0.6406000000000001    0.0140000000000000    0.2375999999999999 # F358
-  0.5942999999999999    0.0610000000000000    0.1553000000000000 # F359
-  0.4397000000000001    0.9291999999999998    0.1992999999999999 # F360
-  0.5535000000000000   -0.0199000000000001    0.1284000000000001 # F361
-  0.5143999999999999    0.0510000000000000    0.2116000000000000 # F362
-  0.6127000000000000    0.8152999999999999    0.2155000000000001 # F363
-  0.7020999999999998    0.7978999999999999    0.2978999999999999 # F364
-  0.6400999999999998    0.4598999999999999    0.6643999999999998 # F365
-  0.6406000000000001    0.5139999999999999    0.7375999999999998 # F366
-  0.5942999999999999    0.5609999999999999    0.6552999999999998 # F367
-  0.4397000000000001    0.4291999999999997    0.6992999999999999 # F368
-  0.5535000000000000    0.4800999999999998    0.6284000000000000 # F369
-  0.5144000000000001    0.5509999999999999    0.7116000000000000 # F370
-  0.6127000000000000    0.3152999999999998    0.7155000000000000 # F371
-  0.7020999999999998    0.2978999999999998    0.7979000000000001 # F372
- -0.1401000000000001    0.0400999999999999    0.3355999999999999 # F373
-  0.8594000000000001   -0.0140000000000001    0.2623999999999999 # F374
- -0.0943000000000000    0.9389999999999997    0.3446999999999999 # F375
-  0.0603000000000001    0.0708000000000000    0.3007000000000001 # F376
-  0.9464999999999997    0.0199000000000000    0.3715999999999999 # F377
- -0.0143999999999999    0.9489999999999998    0.2884000000000000 # F378
-  0.8872999999999998    0.1846999999999999    0.2844999999999999 # F379
-  0.7979000000000001    0.2021000000000000    0.2021000000000001 # F380
- -0.1400999999999999    0.5400999999999997    0.8355999999999999 # F381
-  0.8594000000000001    0.4859999999999998    0.7623999999999999 # F382
- -0.0943000000000000    0.4389999999999997    0.8446999999999999 # F383
-  0.0603000000000001    0.5707999999999998    0.8006999999999999 # F384
-  0.9464999999999997    0.5198999999999998    0.8715999999999998 # F385
- -0.0143999999999999    0.4489999999999997    0.7883999999999998 # F386
-  0.8872999999999998    0.6846999999999999    0.7844999999999999 # F387
-  0.7979000000000001    0.7021000000000001    0.7020999999999998 # F388
-  0.3598999999999999    0.0401000000000000    0.8355999999999999 # F389
-  0.3593999999999999   -0.0140000000000002    0.7623999999999999 # F390
-  0.4057000000000000    0.9389999999999999    0.8446999999999999 # F391
-  0.5603000000000001    0.0707999999999999    0.8006999999999999 # F392
-  0.4464999999999999    0.0198999999999999    0.8715999999999998 # F393
-  0.4856000000000001    0.9490000000000000    0.7883999999999998 # F394
-  0.3873000000000000    0.1846999999999998    0.7844999999999999 # F395
-  0.2978999999999999    0.2020999999999999    0.7020999999999998 # F396
-  0.3598999999999999    0.5400999999999998    0.3355999999999999 # F397
-  0.3593999999999999    0.4859999999999999    0.2623999999999999 # F398
-  0.4057000000000000    0.4389999999999998    0.3446999999999999 # F399
-  0.5602999999999998    0.5707999999999999    0.3007000000000001 # F400
-  0.4464999999999999    0.5198999999999999    0.3715999999999999 # F401
-  0.4855999999999999    0.4489999999999998    0.2884000000000000 # F402
-  0.3873000000000000    0.6846999999999999    0.2844999999999999 # F403
-  0.2978999999999999    0.7020999999999998    0.2021000000000001 # F404
-  0.1401000000000001    0.3355999999999998    0.4599000000000001 # F405
-  0.1406000000000000    0.2624000000000000    0.5140000000000000 # F406
-  0.0943000000000002    0.3446999999999998    0.5609999999999998 # F407
- -0.0602999999999999    0.3007000000000000    0.4291999999999999 # F408
-  0.0535000000000000    0.3716000000000000    0.4800999999999999 # F409
-  0.0144000000000001    0.2883999999999999    0.5510000000000000 # F410
-  0.1127000000000001    0.2845000000000000    0.3153000000000000 # F411
-  0.2021000000000001    0.2021000000000000    0.2978999999999999 # F412
-  0.1401000000000001    0.8355999999999997    0.9598999999999998 # F413
-  0.1406000000000000    0.7623999999999999    0.0140000000000000 # F414
-  0.0943000000000002    0.8446999999999999    0.0610000000000001 # F415
- -0.0602999999999999    0.8007000000000000    0.9291999999999998 # F416
-  0.0535000000000000    0.8715999999999998   -0.0199000000000000 # F417
-  0.0144000000000001    0.7883999999999998    0.0510000000000000 # F418
-  0.1127000000000001    0.7845000000000000    0.8152999999999999 # F419
-  0.2021000000000001    0.7020999999999999    0.7979000000000001 # F420
-  0.6400999999999998    0.3355999999999999    0.9598999999999998 # F421
-  0.6406000000000001    0.2623999999999999    0.0140000000000000 # F422
-  0.5942999999999999    0.3446999999999999    0.0610000000000001 # F423
-  0.4397000000000001    0.3006999999999999    0.9291999999999998 # F424
-  0.5535000000000000    0.3715999999999999   -0.0199000000000000 # F425
-  0.5143999999999999    0.2884000000000000    0.0510000000000000 # F426
-  0.6127000000000000    0.2844999999999999    0.8152999999999999 # F427
-  0.7020999999999998    0.2020999999999999    0.7979000000000001 # F428
-  0.6400999999999998    0.8355999999999998    0.4599000000000001 # F429
-  0.6406000000000001    0.7623999999999997    0.5140000000000000 # F430
-  0.5942999999999999    0.8446999999999998    0.5609999999999998 # F431
-  0.4397000000000001    0.8006999999999997    0.4291999999999999 # F432
-  0.5535000000000000    0.8715999999999997    0.4800999999999999 # F433
-  0.5144000000000001    0.7883999999999997    0.5510000000000000 # F434
-  0.6127000000000000    0.7844999999999998    0.3153000000000000 # F435
-  0.7020999999999998    0.7020999999999997    0.2978999999999999 # F436
- -0.1400999999999999    0.6643999999999997    0.5400999999999999 # F437
-  0.8594000000000001    0.7375999999999997    0.4860000000000000 # F438
- -0.0943000000000000    0.6552999999999997    0.4389999999999999 # F439
-  0.0603000000000001    0.6992999999999998    0.5708000000000000 # F440
-  0.9464999999999997    0.6283999999999998    0.5199000000000000 # F441
- -0.0143999999999999    0.7115999999999999    0.4489999999999999 # F442
-  0.8872999999999998    0.7154999999999999    0.6847000000000000 # F443
-  0.7979000000000001    0.7978999999999999    0.7020999999999998 # F444
- -0.1401000000000001    0.1644000000000000    0.0401000000000000 # F445
-  0.8594000000000001    0.2375999999999999   -0.0140000000000000 # F446
- -0.0943000000000000    0.1552999999999999    0.9389999999999998 # F447
-  0.0603000000000001    0.1992999999999999    0.0708000000000000 # F448
-  0.9464999999999997    0.1284000000000001    0.0199000000000000 # F449
- -0.0143999999999999    0.2116000000000000    0.9490000000000000 # F450
-  0.8872999999999998    0.2155000000000001    0.1847000000000000 # F451
-  0.7979000000000001    0.2978999999999999    0.2021000000000001 # F452
-  0.3598999999999999    0.6643999999999998    0.0401000000000000 # F453
-  0.3593999999999999    0.7375999999999998   -0.0140000000000000 # F454
-  0.4057000000000000    0.6552999999999998    0.9389999999999998 # F455
-  0.5603000000000001    0.6992999999999999    0.0708000000000000 # F456
-  0.4464999999999999    0.6284000000000000    0.0199000000000000 # F457
-  0.4856000000000001    0.7115999999999998    0.9490000000000000 # F458
-  0.3873000000000000    0.7155000000000000    0.1847000000000000 # F459
-  0.2978999999999999    0.7979000000000001    0.2021000000000001 # F460
-  0.3598999999999999    0.1643999999999999    0.5400999999999999 # F461
-  0.3593999999999999    0.2376000000000000    0.4860000000000000 # F462
-  0.4057000000000000    0.1553000000000000    0.4389999999999999 # F463
-  0.5602999999999998    0.1992999999999998    0.5708000000000000 # F464
-  0.4464999999999999    0.1284000000000000    0.5199000000000000 # F465
-  0.4855999999999999    0.2115999999999999    0.4489999999999999 # F466
-  0.3873000000000000    0.2155000000000000    0.6847000000000000 # F467
-  0.2978999999999999    0.2978999999999998    0.7020999999999998 # F468
-  0.3355999999999999    0.0400999999999999    0.3598999999999999 # F469
-  0.2624000000000001   -0.0140000000000001    0.3593999999999999 # F470
-  0.3446999999999999    0.9389999999999997    0.4057000000000000 # F471
-  0.3007000000000001    0.0707999999999999    0.5602999999999998 # F472
-  0.3715999999999999    0.0199000000000000    0.4464999999999999 # F473
-  0.2884000000000000    0.9489999999999998    0.4856000000000001 # F474
-  0.2500000000000001    0.2500000000000000    0.4439000000000000 # F475
-  0.2845000000000001    0.1846999999999999    0.3873000000000000 # F476
-  0.3355999999999999    0.5400999999999999   -0.1400999999999999 # F477
-  0.2624000000000001    0.4859999999999998    0.8594000000000001 # F478
-  0.3446999999999999    0.4389999999999999   -0.0943000000000000 # F479
-  0.3007000000000001    0.5708000000000000    0.0603000000000001 # F480
-  0.3716000000000001    0.5198999999999998    0.9464999999999997 # F481
-  0.2884000000000000    0.4489999999999999   -0.0143999999999999 # F482
-  0.2500000000000001    0.7499999999999999    0.9438999999999997 # F483
-  0.2845000000000001    0.6846999999999998    0.8872999999999998 # F484
-  0.8355999999999999    0.0401000000000000   -0.1400999999999999 # F485
-  0.7623999999999999   -0.0140000000000000    0.8594000000000001 # F486
-  0.8446999999999999    0.9389999999999998   -0.0943000000000000 # F487
-  0.8006999999999999    0.0708000000000000    0.0603000000000001 # F488
-  0.8715999999999998    0.0198999999999998    0.9464999999999997 # F489
-  0.7883999999999998    0.9490000000000000   -0.0143999999999999 # F490
-  0.7499999999999998    0.2499999999999999    0.9438999999999997 # F491
-  0.7844999999999999    0.1846999999999998    0.8872999999999998 # F492
-  0.8355999999999999    0.5400999999999998    0.3598999999999999 # F493
-  0.7623999999999999    0.4859999999999999    0.3593999999999999 # F494
-  0.8446999999999999    0.4389999999999998    0.4057000000000000 # F495
-  0.8006999999999999    0.5707999999999999    0.5602999999999998 # F496
-  0.8715999999999998    0.5198999999999999    0.4464999999999999 # F497
-  0.7883999999999998    0.4489999999999998    0.4856000000000001 # F498
-  0.7499999999999998    0.7499999999999997    0.4439000000000000 # F499
-  0.7844999999999999    0.6846999999999999    0.3873000000000000 # F500
-  0.6643999999999998    0.9598999999999999    0.6400999999999998 # F501
-  0.7375999999999998    0.0139999999999999    0.6406000000000001 # F502
-  0.6552999999999998    0.0609999999999999    0.5942999999999999 # F503
-  0.6992999999999999    0.9291999999999997    0.4396999999999999 # F504
-  0.6284000000000000   -0.0199000000000000    0.5535000000000000 # F505
-  0.7116000000000000    0.0509999999999999    0.5143999999999999 # F506
-  0.7499999999999998    0.7499999999999997    0.5561000000000000 # F507
-  0.7155000000000000    0.8152999999999998    0.6127000000000000 # F508
-  0.6643999999999998    0.4599000000000000    0.1400999999999999 # F509
-  0.7375999999999998    0.5140000000000000    0.1406000000000000 # F510
-  0.6552999999999998    0.5609999999999998    0.0943000000000000 # F511
-  0.6992999999999999    0.4291999999999999   -0.0603000000000001 # F512
-  0.6284000000000000    0.4800999999999999    0.0535000000000000 # F513
-  0.7116000000000000    0.5510000000000000    0.0143999999999999 # F514
-  0.7499999999999998    0.2499999999999999    0.0561000000000001 # F515
-  0.7155000000000000    0.3153000000000000    0.1127000000000001 # F516
-  0.1644000000000000    0.9598999999999998    0.1400999999999999 # F517
-  0.2375999999999999    0.0140000000000000    0.1406000000000000 # F518
-  0.1553000000000000    0.0610000000000000    0.0943000000000000 # F519
-  0.1992999999999999    0.9291999999999998   -0.0603000000000001 # F520
-  0.1284000000000001   -0.0199000000000001    0.0535000000000000 # F521
-  0.2116000000000000    0.0510000000000000    0.0143999999999999 # F522
-  0.2500000000000001    0.7499999999999998    0.0561000000000001 # F523
-  0.2155000000000001    0.8152999999999999    0.1127000000000001 # F524
-  0.1644000000000000    0.4599000000000000    0.6400999999999998 # F525
-  0.2376000000000001    0.5139999999999999    0.6406000000000001 # F526
-  0.1553000000000000    0.5609999999999999    0.5942999999999999 # F527
-  0.1992999999999999    0.4291999999999998    0.4396999999999999 # F528
-  0.1284000000000001    0.4800999999999998    0.5535000000000000 # F529
-  0.2116000000000001    0.5509999999999999    0.5143999999999999 # F530
-  0.2500000000000001    0.2500000000000000    0.5561000000000000 # F531
-  0.2155000000000001    0.3152999999999999    0.6127000000000000 # F532
- -0.1400999999999999    0.0400999999999998    0.6643999999999998 # F533
-  0.8594000000000001   -0.0140000000000002    0.7375999999999998 # F534
- -0.0943000000000000    0.9390000000000001    0.6552999999999998 # F535
-  0.0603000000000001    0.0707999999999999    0.6992999999999999 # F536
-  0.9464999999999997    0.0198999999999999    0.6284000000000000 # F537
- -0.0143999999999999    0.9490000000000000    0.7116000000000000 # F538
-  0.8872999999999998    0.1846999999999999    0.7155000000000000 # F539
-  0.7979000000000001    0.2020999999999999    0.7979000000000001 # F540
- -0.1400999999999999    0.5400999999999999    0.1644000000000000 # F541
-  0.8594000000000001    0.4859999999999999    0.2375999999999999 # F542
- -0.0943000000000000    0.4389999999999998    0.1553000000000000 # F543
-  0.0603000000000001    0.5708000000000000    0.1992999999999999 # F544
-  0.9464999999999997    0.5199000000000000    0.1284000000000001 # F545
- -0.0143999999999999    0.4489999999999998    0.2116000000000000 # F546
-  0.8872999999999998    0.6847000000000000    0.2155000000000001 # F547
-  0.7979000000000001    0.7020999999999997    0.2978999999999999 # F548
-  0.3598999999999999    0.0400999999999999    0.1644000000000000 # F549
-  0.3593999999999999   -0.0140000000000001    0.2375999999999999 # F550
-  0.4057000000000000    0.9389999999999998    0.1553000000000000 # F551
-  0.5602999999999998    0.0708000000000000    0.1992999999999999 # F552
-  0.4464999999999999    0.0199000000000000    0.1284000000000001 # F553
-  0.4856000000000001    0.9490000000000000    0.2116000000000000 # F554
-  0.3873000000000000    0.1846999999999999    0.2155000000000001 # F555
-  0.2978999999999999    0.2021000000000000    0.2978999999999999 # F556
-  0.3599000000000001    0.5400999999999998    0.6643999999999998 # F557
-  0.3593999999999999    0.4859999999999998    0.7375999999999998 # F558
-  0.4057000000000000    0.4389999999999998    0.6552999999999998 # F559
-  0.5603000000000001    0.5707999999999999    0.6992999999999999 # F560
-  0.4464999999999999    0.5198999999999999    0.6284000000000000 # F561
-  0.4856000000000001    0.4489999999999997    0.7116000000000000 # F562
-  0.3873000000000002    0.6846999999999999    0.7155000000000000 # F563
-  0.2978999999999999    0.7020999999999999    0.7979000000000001 # F564
-  0.1400999999999999    0.9598999999999996    0.3355999999999999 # F565
-  0.1406000000000000    0.0140000000000000    0.2623999999999999 # F566
-  0.0943000000000000    0.0610000000000000    0.3446999999999999 # F567
- -0.0602999999999999    0.9291999999999997    0.3007000000000001 # F568
-  0.0535000000000000   -0.0199000000000001    0.3715999999999999 # F569
-  0.0143999999999999    0.0510000000000000    0.2884000000000000 # F570
-  0.1127000000000001    0.8152999999999998    0.2844999999999999 # F571
-  0.2021000000000001    0.7979000000000001    0.2021000000000001 # F572
-  0.1400999999999999    0.4598999999999999    0.8355999999999999 # F573
-  0.1406000000000000    0.5139999999999999    0.7623999999999999 # F574
-  0.0943000000000002    0.5609999999999998    0.8446999999999999 # F575
- -0.0602999999999999    0.4291999999999997    0.8006999999999999 # F576
-  0.0535000000000000    0.4800999999999997    0.8715999999999998 # F577
-  0.0144000000000001    0.5509999999999999    0.7883999999999998 # F578
-  0.0561000000000001    0.2499999999999999    0.7499999999999998 # F579
-  0.1127000000000001    0.3152999999999998    0.7844999999999999 # F580
-  0.2021000000000001    0.2978999999999998    0.7020999999999998 # F581
-  0.6400999999999998    0.9598999999999998    0.8355999999999999 # F582
-  0.6406000000000001    0.0139999999999998    0.7623999999999999 # F583
-  0.5942999999999999    0.0609999999999999    0.8446999999999999 # F584
-  0.4397000000000001    0.9291999999999999    0.8006999999999999 # F585
-  0.5535000000000000   -0.0199000000000000    0.8715999999999998 # F586
-  0.5144000000000001    0.0509999999999999    0.7883999999999998 # F587
-  0.5561000000000003    0.7500000000000000    0.7499999999999998 # F588
-  0.6127000000000000    0.8152999999999999    0.7844999999999999 # F589
-  0.7020999999999998    0.7978999999999999    0.7020999999999998 # F590
-  0.6400999999999998    0.4599000000000000    0.3355999999999999 # F591
-  0.6406000000000001    0.5140000000000000    0.2623999999999999 # F592
-  0.5942999999999999    0.5609999999999999    0.3446999999999999 # F593
-  0.4396999999999999    0.4291999999999999    0.3007000000000001 # F594
-  0.5535000000000000    0.4800999999999999    0.3715999999999999 # F595
-  0.5143999999999999    0.5509999999999999    0.2884000000000000 # F596
-  0.5561000000000000    0.2500000000000001    0.2499999999999999 # F597
-  0.6127000000000000    0.3152999999999999    0.2844999999999999 # F598
-  0.7020999999999998    0.2978999999999999    0.2021000000000001 # F599
-  0.6643999999999998    0.0400999999999998    0.6400999999999998 # F600
-  0.7375999999999998   -0.0140000000000001    0.6406000000000001 # F601
-  0.6552999999999998    0.9389999999999997    0.5942999999999999 # F602
-  0.6992999999999999    0.0707999999999999    0.4396999999999999 # F603
-  0.6284000000000000    0.0198999999999999    0.5535000000000000 # F604
-  0.7116000000000000    0.9489999999999998    0.5143999999999999 # F605
-  0.7499999999999998    0.2500000000000000    0.5561000000000000 # F606
-  0.7155000000000000    0.1846999999999999    0.6127000000000000 # F607
-  0.6643999999999998    0.5400999999999999    0.1400999999999999 # F608
-  0.7375999999999998    0.4859999999999999    0.1406000000000000 # F609
-  0.6552999999999998    0.4389999999999999    0.0943000000000000 # F610
-  0.6992999999999999    0.5708000000000000   -0.0603000000000001 # F611
-  0.6284000000000000    0.5199000000000000    0.0535000000000000 # F612
-  0.7116000000000000    0.4489999999999999    0.0143999999999999 # F613
-  0.7499999999999998    0.7499999999999998    0.0561000000000001 # F614
-  0.7155000000000000    0.6847000000000000    0.1127000000000001 # F615
-  0.7979000000000001    0.7020999999999998    0.2021000000000001 # F616
-  0.1644000000000000    0.0400999999999999    0.1400999999999999 # F617
-  0.2375999999999999   -0.0140000000000000    0.1406000000000000 # F618
-  0.1553000000000000    0.9389999999999998    0.0943000000000000 # F619
-  0.1992999999999999    0.0708000000000001   -0.0603000000000001 # F620
-  0.1284000000000001    0.0199000000000000    0.0535000000000000 # F621
-  0.2116000000000001    0.9490000000000000    0.0143999999999999 # F622
-  0.2499999999999999    0.2499999999999999    0.0561000000000001 # F623
-  0.2155000000000001    0.1847000000000000    0.1127000000000001 # F624
-  0.1644000000000000    0.5400999999999998    0.6400999999999998 # F625
-  0.2376000000000001    0.4859999999999999    0.6406000000000001 # F626
-  0.1553000000000000    0.4389999999999998    0.5942999999999999 # F627
-  0.1992999999999999    0.5707999999999999    0.4396999999999999 # F628
-  0.1284000000000001    0.5198999999999999    0.5535000000000000 # F629
-  0.2116000000000001    0.4489999999999998    0.5143999999999999 # F630
-  0.2500000000000001    0.7499999999999997    0.5561000000000000 # F631
-  0.2155000000000001    0.6846999999999999    0.6127000000000000 # F632
-  0.3355999999999999    0.9598999999999996    0.3598999999999999 # F633
-  0.2624000000000001    0.0139999999999999    0.3593999999999999 # F634
-  0.3446999999999999    0.0610000000000000    0.4057000000000000 # F635
-  0.3007000000000001    0.9291999999999997    0.5602999999999998 # F636
-  0.3715999999999999   -0.0199000000000001    0.4464999999999999 # F637
-  0.2884000000000000    0.0509999999999999    0.4856000000000001 # F638
-  0.2500000000000001    0.7499999999999997    0.4439000000000000 # F639
-  0.2845000000000001    0.8152999999999998    0.3873000000000000 # F640
-  0.3355999999999999    0.4599000000000001   -0.1400999999999999 # F641
-  0.2624000000000001    0.5139999999999998    0.8594000000000001 # F642
-  0.3446999999999999    0.5609999999999998   -0.0943000000000000 # F643
-  0.3007000000000001    0.4291999999999999    0.0603000000000001 # F644
-  0.3716000000000001    0.4800999999999997    0.9464999999999997 # F645
-  0.2884000000000000    0.5510000000000000   -0.0143999999999999 # F646
-  0.2500000000000001    0.2499999999999999    0.9438999999999997 # F647
-  0.2845000000000001    0.3153000000000000    0.8872999999999998 # F648
-  0.8355999999999999    0.9598999999999998   -0.1400999999999999 # F649
-  0.7623999999999999    0.0139999999999998    0.8594000000000001 # F650
-  0.8446999999999999    0.0610000000000001   -0.0943000000000000 # F651
-  0.8006999999999999    0.9291999999999998    0.0603000000000001 # F652
-  0.8715999999999998   -0.0199000000000000    0.9464999999999997 # F653
-  0.7883999999999998    0.0510000000000000   -0.0143999999999999 # F654
-  0.7499999999999998    0.7499999999999999    0.9438999999999997 # F655
-  0.7844999999999999    0.8152999999999998    0.8872999999999998 # F656
-  0.8355999999999999    0.4599000000000000    0.3598999999999999 # F657
-  0.7623999999999999    0.5139999999999999    0.3593999999999999 # F658
-  0.8446999999999999    0.5609999999999999    0.4057000000000000 # F659
-  0.8006999999999999    0.4291999999999998    0.5602999999999998 # F660
-  0.8715999999999998    0.4800999999999998    0.4464999999999999 # F661
-  0.7883999999999998    0.5509999999999999    0.4856000000000001 # F662
-  0.7499999999999998    0.2500000000000000    0.4439000000000000 # F663
-  0.7844999999999999    0.3152999999999999    0.3873000000000000 # F664
-  0.3355999999999999    0.1400999999999999    0.0401000000000000 # F665
-  0.2623999999999999    0.1406000000000000   -0.0140000000000000 # F666
-  0.3446999999999999    0.0943000000000000    0.9389999999999998 # F667
-  0.3007000000000001   -0.0603000000000001    0.0708000000000000 # F668
-  0.3715999999999999    0.0535000000000000    0.0199000000000000 # F669
-  0.2884000000000000    0.0143999999999999    0.9490000000000000 # F670
-  0.2844999999999999    0.1127000000000000    0.1847000000000000 # F671
-  0.3355999999999999    0.6400999999999997    0.5400999999999999 # F672
-  0.2624000000000001    0.6405999999999999    0.4860000000000000 # F673
-  0.3446999999999999    0.5942999999999998    0.4389999999999999 # F674
-  0.3007000000000001    0.4397000000000000    0.5708000000000000 # F675
-  0.3715999999999999    0.5534999999999999    0.5199000000000000 # F676
-  0.2884000000000000    0.5144000000000000    0.4489999999999999 # F677
-  0.2845000000000001    0.6126999999999999    0.6847000000000000 # F678
-  0.8355999999999999    0.1400999999999998    0.5400999999999999 # F679
-  0.7623999999999999    0.1405999999999999    0.4860000000000000 # F680
-  0.8446999999999999    0.0943000000000001    0.4389999999999999 # F681
-  0.8006999999999999   -0.0603000000000000    0.5708000000000000 # F682
-  0.8715999999999998    0.0534999999999999    0.5199000000000000 # F683
-  0.7883999999999998    0.0144000000000000    0.4489999999999999 # F684
-  0.7844999999999999    0.1126999999999999    0.6847000000000000 # F685
-  0.8355999999999999    0.6400999999999998    0.0401000000000000 # F686
-  0.7623999999999999    0.6406000000000001   -0.0140000000000000 # F687
-  0.8446999999999999    0.5942999999999997    0.9389999999999998 # F688
-  0.8006999999999999    0.4396999999999999    0.0708000000000000 # F689
-  0.8715999999999998    0.5535000000000000    0.0199000000000000 # F690
-  0.7883999999999998    0.5143999999999999    0.9490000000000000 # F691
-  0.7844999999999999    0.6127000000000000    0.1847000000000000 # F692
-  0.6643999999999998   -0.1401000000000001    0.9598999999999998 # F693
-  0.7375999999999998    0.8594000000000001    0.0140000000000000 # F694
-  0.6552999999999998   -0.0943000000000000    0.0610000000000001 # F695
-  0.6992999999999999    0.0602999999999999    0.9291999999999998 # F696
-  0.6284000000000000    0.9464999999999997   -0.0199000000000000 # F697
-  0.7116000000000000   -0.0143999999999999    0.0510000000000000 # F698
-  0.7155000000000000    0.8872999999999995    0.8152999999999999 # F699
-  0.6643999999999998    0.3598999999999999    0.4599000000000001 # F700
-  0.7375999999999998    0.3593999999999998    0.5140000000000000 # F701
-  0.6552999999999998    0.4056999999999999    0.5609999999999998 # F702
-  0.6992999999999999    0.5603000000000000    0.4291999999999999 # F703
-  0.6284000000000000    0.4464999999999998    0.4800999999999999 # F704
-  0.7116000000000000    0.4856000000000000    0.5510000000000000 # F705
-  0.7155000000000000    0.3872999999999999    0.3153000000000000 # F706
-  0.1644000000000000   -0.1401000000000000    0.4599000000000001 # F707
-  0.2376000000000001    0.8593999999999999    0.5140000000000000 # F708
-  0.1553000000000000   -0.0943000000000001    0.5609999999999998 # F709
-  0.1992999999999999    0.0603000000000000    0.4291999999999999 # F710
-  0.1284000000000001    0.9464999999999996    0.4800999999999999 # F711
-  0.2116000000000000   -0.0144000000000000    0.5510000000000000 # F712
-  0.2155000000000001    0.8872999999999996    0.3153000000000000 # F713
-  0.1644000000000000    0.3598999999999998    0.9598999999999998 # F714
-  0.2376000000000001    0.3593999999999999    0.0140000000000000 # F715
-  0.1553000000000000    0.4057000000000000    0.0610000000000001 # F716
-  0.1993000000000001    0.5602999999999999    0.9291999999999998 # F717
-  0.1284000000000001    0.4464999999999999   -0.0199000000000000 # F718
-  0.2116000000000000    0.4856000000000001    0.0510000000000000 # F719
-  0.2155000000000001    0.3872999999999998    0.8152999999999999 # F720
-  0.0401000000000000    0.3355999999999998    0.1400999999999999 # F721
- -0.0140000000000000    0.2623999999999999    0.1406000000000000 # F722
-  0.9389999999999998    0.3446999999999999    0.0943000000000000 # F723
-  0.0708000000000000    0.3007000000000001   -0.0603000000000001 # F724
-  0.0199000000000000    0.3715999999999999    0.0535000000000000 # F725
-  0.9490000000000000    0.2884000000000000    0.0143999999999999 # F726
-  0.1847000000000000    0.2844999999999999    0.1127000000000001 # F727
-  0.0401000000000002    0.8355999999999998    0.6400999999999998 # F728
- -0.0140000000000000    0.7623999999999999    0.6406000000000001 # F729
-  0.9389999999999998    0.8446999999999998    0.5942999999999999 # F730
-  0.0708000000000000    0.8006999999999997    0.4396999999999999 # F731
-  0.0199000000000000    0.8715999999999997    0.5535000000000000 # F732
-  0.9490000000000000    0.7883999999999997    0.5143999999999999 # F733
-  0.1847000000000000    0.7844999999999998    0.6127000000000000 # F734
-  0.5400999999999999    0.3355999999999998    0.6400999999999998 # F735
-  0.4860000000000000    0.2624000000000000    0.6406000000000001 # F736
-  0.4389999999999999    0.3446999999999998    0.5942999999999999 # F737
-  0.5708000000000000    0.3007000000000000    0.4396999999999999 # F738
-  0.5199000000000000    0.3716000000000000    0.5535000000000000 # F739
-  0.4489999999999999    0.2883999999999999    0.5143999999999999 # F740
-  0.6847000000000000    0.2845000000000000    0.6127000000000000 # F741
-  0.5400999999999999    0.8355999999999999    0.1400999999999999 # F742
-  0.4860000000000000    0.7623999999999999    0.1406000000000000 # F743
-  0.4389999999999999    0.8446999999999999    0.0943000000000000 # F744
-  0.5708000000000000    0.8006999999999999   -0.0603000000000001 # F745
-  0.5199000000000000    0.8715999999999998    0.0535000000000000 # F746
-  0.4489999999999999    0.7883999999999998    0.0143999999999999 # F747
-  0.6847000000000000    0.7844999999999999    0.1127000000000001 # F748
-  0.9598999999999998    0.6643999999999998   -0.1400999999999999 # F749
-  0.0140000000000000    0.7375999999999997    0.8594000000000001 # F750
-  0.0610000000000001    0.6552999999999998   -0.0943000000000000 # F751
-  0.9291999999999998    0.6992999999999999    0.0603000000000001 # F752
- -0.0198999999999998    0.6283999999999997    0.9464999999999997 # F753
-  0.0510000000000000    0.7116000000000000   -0.0143999999999999 # F754
-  0.8152999999999999    0.7154999999999998    0.8872999999999998 # F755
-  0.9598999999999998    0.1644000000000000    0.3598999999999999 # F756
-  0.0140000000000000    0.2376000000000000    0.3593999999999999 # F757
-  0.0610000000000001    0.1553000000000000    0.4057000000000000 # F758
-  0.9291999999999998    0.1992999999999998    0.5602999999999998 # F759
- -0.0199000000000000    0.1284000000000000    0.4464999999999999 # F760
-  0.0510000000000000    0.2116000000000000    0.4856000000000001 # F761
-  0.8152999999999999    0.2155000000000000    0.3873000000000000 # F762
-  0.4599000000000001    0.6643999999999997    0.3598999999999999 # F763
-  0.5140000000000000    0.7375999999999997    0.3593999999999999 # F764
-  0.5610000000000001    0.6552999999999997    0.4057000000000000 # F765
-  0.4291999999999999    0.6992999999999998    0.5602999999999998 # F766
-  0.4800999999999999    0.6283999999999998    0.4464999999999999 # F767
-  0.5510000000000000    0.7115999999999999    0.4856000000000001 # F768
-  0.3153000000000000    0.7154999999999999    0.3873000000000000 # F769
-  0.4599000000000001    0.1644000000000001   -0.1400999999999999 # F770
-  0.5140000000000000    0.2375999999999999    0.8594000000000001 # F771
-  0.5609999999999998    0.1553000000000001   -0.0943000000000000 # F772
-  0.4291999999999999    0.1992999999999999    0.0603000000000001 # F773
-  0.4800999999999999    0.1283999999999999    0.9464999999999997 # F774
-  0.5510000000000000    0.2116000000000000   -0.0143999999999999 # F775
-  0.3153000000000000    0.2154999999999999    0.8872999999999998 # F776
-  0.9598999999999998    0.6643999999999998    0.1401000000000001 # F777
-  0.0140000000000000    0.7375999999999998    0.1406000000000000 # F778
-  0.0610000000000001    0.6552999999999998    0.0943000000000000 # F779
-  0.9291999999999998    0.6992999999999999   -0.0603000000000001 # F780
- -0.0199000000000000    0.6284000000000000    0.0535000000000000 # F781
-  0.0510000000000000    0.7116000000000000    0.0144000000000001 # F782
-  0.8152999999999999    0.7155000000000000    0.1127000000000001 # F783
-  0.9598999999999998    0.1643999999999999    0.6400999999999998 # F784
-  0.0140000000000000    0.2376000000000000    0.6406000000000001 # F785
-  0.0610000000000001    0.1552999999999999    0.5942999999999999 # F786
-  0.9291999999999998    0.1992999999999999    0.4396999999999999 # F787
- -0.0199000000000000    0.1284000000000000    0.5535000000000000 # F788
-  0.0510000000000000    0.2116000000000000    0.5143999999999999 # F789
-  0.8152999999999999    0.2155000000000000    0.6127000000000000 # F790
-  0.4599000000000001    0.6643999999999999    0.6400999999999998 # F791
-  0.5140000000000000    0.7375999999999998    0.6406000000000001 # F792
-  0.5610000000000001    0.6552999999999997    0.5942999999999999 # F793
-  0.4291999999999999    0.6992999999999998    0.4396999999999999 # F794
-  0.4800999999999999    0.6283999999999998    0.5535000000000000 # F795
-  0.5510000000000000    0.7115999999999999    0.5143999999999999 # F796
-  0.3153000000000000    0.7154999999999999    0.6127000000000000 # F797
-  0.4599000000000001    0.1644000000000000    0.1401000000000001 # F798
-  0.5140000000000000    0.2375999999999999    0.1406000000000000 # F799
-  0.5609999999999998    0.1553000000000000    0.0943000000000000 # F800
-  0.4291999999999999    0.1992999999999999   -0.0603000000000001 # F801
-  0.4800999999999999    0.1284000000000001    0.0535000000000000 # F802
-  0.5510000000000000    0.2116000000000000    0.0144000000000001 # F803
-  0.3153000000000000    0.2155000000000001    0.1127000000000001 # F804
-  0.0401000000000000    0.3356000000000000   -0.1401000000000001 # F805
- -0.0140000000000000    0.2623999999999999    0.8594000000000001 # F806
-  0.9389999999999998    0.3446999999999999   -0.0943000000000000 # F807
-  0.0708000000000000    0.3007000000000001    0.0603000000000001 # F808
-  0.0199000000000000    0.3715999999999999    0.9464999999999997 # F809
-  0.9490000000000000    0.2884000000000000   -0.0144000000000001 # F810
-  0.1847000000000000    0.2844999999999999    0.8872999999999998 # F811
-  0.0401000000000000    0.8355999999999998    0.3598999999999999 # F812
- -0.0140000000000000    0.7623999999999997    0.3593999999999999 # F813
-  0.9389999999999998    0.8446999999999998    0.4057000000000000 # F814
-  0.0708000000000000    0.8006999999999997    0.5602999999999998 # F815
-  0.0199000000000000    0.8715999999999997    0.4464999999999999 # F816
-  0.9490000000000000    0.7883999999999997    0.4855999999999999 # F817
-  0.1847000000000000    0.7844999999999998    0.3873000000000000 # F818
-  0.5400999999999999    0.3355999999999998    0.3598999999999999 # F819
-  0.4860000000000000    0.2624000000000000    0.3593999999999999 # F820
-  0.4389999999999999    0.3446999999999998    0.4057000000000000 # F821
-  0.5708000000000000    0.3007000000000000    0.5602999999999998 # F822
-  0.5199000000000000    0.3716000000000000    0.4464999999999999 # F823
-  0.4489999999999999    0.2883999999999999    0.4855999999999999 # F824
-  0.6847000000000000    0.2845000000000000    0.3873000000000000 # F825
-  0.5400999999999999    0.8355999999999999   -0.1401000000000001 # F826
-  0.4860000000000002    0.7623999999999997    0.8594000000000001 # F827
-  0.4389999999999999    0.8446999999999999   -0.0943000000000000 # F828
-  0.5708000000000000    0.8006999999999999    0.0603000000000001 # F829
-  0.5199000000000000    0.8715999999999999    0.9464999999999997 # F830
-  0.4489999999999999    0.7883999999999998   -0.0144000000000001 # F831
-  0.6847000000000000    0.7845000000000000    0.8872999999999998 # F832
-  0.3355999999999999   -0.1401000000000001    0.9598999999999998 # F833
-  0.2624000000000001    0.8594000000000001    0.0140000000000000 # F834
-  0.3446999999999999   -0.0943000000000000    0.0610000000000001 # F835
-  0.3007000000000001    0.0602999999999999    0.9291999999999998 # F836
-  0.3716000000000001    0.9464999999999997   -0.0199000000000000 # F837
-  0.2884000000000000   -0.0144000000000001    0.0510000000000000 # F838
-  0.2845000000000001    0.8872999999999995    0.8152999999999999 # F839
-  0.3355999999999999    0.3598999999999998    0.4599000000000001 # F840
-  0.2624000000000001    0.3593999999999998    0.5140000000000000 # F841
-  0.3446999999999999    0.4056999999999999    0.5609999999999998 # F842
-  0.3007000000000001    0.5603000000000000    0.4291999999999999 # F843
-  0.3715999999999999    0.4464999999999998    0.4800999999999999 # F844
-  0.2884000000000000    0.4856000000000000    0.5510000000000000 # F845
-  0.2845000000000001    0.3872999999999999    0.3153000000000000 # F846
-  0.8355999999999999   -0.1401000000000002    0.4599000000000001 # F847
-  0.7623999999999999    0.8593999999999999    0.5140000000000000 # F848
-  0.8446999999999999   -0.0943000000000001    0.5609999999999998 # F849
-  0.8006999999999999    0.0603000000000000    0.4291999999999999 # F850
-  0.8715999999999998    0.9464999999999996    0.4800999999999999 # F851
-  0.7883999999999998   -0.0144000000000002    0.5510000000000000 # F852
-  0.7844999999999999    0.8872999999999996    0.3153000000000000 # F853
-  0.8355999999999999    0.3598999999999998    0.9598999999999998 # F854
-  0.7623999999999999    0.3593999999999999    0.0140000000000000 # F855
-  0.8446999999999999    0.4057000000000000    0.0610000000000001 # F856
-  0.8006999999999999    0.5602999999999999    0.9291999999999998 # F857
-  0.8715999999999998    0.4464999999999999   -0.0199000000000000 # F858
-  0.7883999999999998    0.4855999999999999    0.0510000000000000 # F859
-  0.7844999999999999    0.3872999999999998    0.8152999999999999 # F860
-  0.6643999999999998    0.1401000000000001    0.0401000000000000 # F861
-  0.7375999999999998    0.1406000000000000   -0.0140000000000000 # F862
-  0.6552999999999998    0.0943000000000000    0.9389999999999998 # F863
-  0.6992999999999999   -0.0603000000000001    0.0708000000000000 # F864
-  0.6284000000000000    0.0535000000000000    0.0199000000000000 # F865
-  0.7116000000000000    0.0143999999999999    0.9490000000000000 # F866
-  0.7155000000000000    0.1127000000000000    0.1847000000000000 # F867
-  0.6643999999999998    0.6400999999999997    0.5400999999999999 # F868
-  0.7375999999999998    0.6405999999999999    0.4860000000000000 # F869
-  0.6552999999999998    0.5942999999999998    0.4389999999999999 # F870
-  0.6992999999999999    0.4397000000000000    0.5708000000000000 # F871
-  0.6284000000000000    0.5534999999999999    0.5199000000000000 # F872
-  0.7116000000000000    0.5144000000000000    0.4489999999999999 # F873
-  0.7155000000000000    0.6126999999999999    0.6847000000000000 # F874
-  0.1644000000000000    0.1401000000000000    0.5400999999999999 # F875
-  0.2376000000000001    0.1405999999999999    0.4860000000000000 # F876
-  0.1553000000000000    0.0943000000000001    0.4389999999999999 # F877
-  0.1992999999999999   -0.0603000000000000    0.5708000000000000 # F878
-  0.1284000000000001    0.0534999999999999    0.5199000000000000 # F879
-  0.2116000000000000    0.0144000000000000    0.4489999999999999 # F880
-  0.2155000000000001    0.1126999999999999    0.6847000000000000 # F881
-  0.1644000000000000    0.6400999999999998    0.0401000000000000 # F882
-  0.2376000000000001    0.6406000000000001   -0.0140000000000000 # F883
-  0.1553000000000000    0.5942999999999997    0.9389999999999998 # F884
-  0.1992999999999999    0.4396999999999999    0.0708000000000000 # F885
-  0.1284000000000001    0.5535000000000000    0.0199000000000000 # F886
-  0.2116000000000001    0.5143999999999999    0.9490000000000000 # F887
-  0.2155000000000001    0.6127000000000000    0.1847000000000000 # F888
-  0.9598999999999998    0.3356000000000000   -0.1401000000000001 # F889
-  0.0140000000000000    0.2623999999999999    0.8594000000000001 # F890
-  0.0610000000000001    0.3446999999999999   -0.0943000000000000 # F891
-  0.9291999999999998    0.3007000000000001    0.0603000000000001 # F892
- -0.0198999999999998    0.3715999999999999    0.9464999999999997 # F893
-  0.0510000000000000    0.2884000000000000   -0.0144000000000001 # F894
-  0.8152999999999999    0.2844999999999999    0.8872999999999998 # F895
-  0.9598999999999998    0.8355999999999998    0.3598999999999999 # F896
-  0.0140000000000000    0.7623999999999997    0.3593999999999999 # F897
-  0.0610000000000001    0.8446999999999998    0.4057000000000000 # F898
-  0.9291999999999998    0.8006999999999997    0.5602999999999998 # F899
- -0.0198999999999998    0.8715999999999997    0.4464999999999999 # F900
-  0.0510000000000000    0.7883999999999997    0.4855999999999999 # F901
-  0.8152999999999999    0.7844999999999998    0.3873000000000000 # F902
-  0.4599000000000001    0.3355999999999998    0.3598999999999999 # F903
-  0.5140000000000000    0.2624000000000000    0.3593999999999999 # F904
-  0.5609999999999998    0.3446999999999998    0.4057000000000000 # F905
-  0.4291999999999999    0.3007000000000000    0.5602999999999998 # F906
-  0.4800999999999999    0.3716000000000000    0.4464999999999999 # F907
-  0.5510000000000000    0.2883999999999999    0.4855999999999999 # F908
-  0.3153000000000000    0.2845000000000000    0.3873000000000000 # F909
-  0.4599000000000001    0.8355999999999999   -0.1401000000000001 # F910
-  0.5140000000000000    0.7623999999999997    0.8594000000000001 # F911
-  0.5610000000000001    0.8446999999999999   -0.0943000000000000 # F912
-  0.4291999999999999    0.8006999999999999    0.0603000000000001 # F913
-  0.4801000000000001    0.8715999999999999    0.9464999999999997 # F914
-  0.5510000000000000    0.7883999999999998   -0.0144000000000001 # F915
-  0.3153000000000002    0.7845000000000000    0.8872999999999998 # F916
-  0.0401000000000000    0.6643999999999998    0.1401000000000001 # F917
- -0.0140000000000000    0.7375999999999998    0.1406000000000000 # F918
-  0.9389999999999998    0.6552999999999998    0.0943000000000000 # F919
-  0.0708000000000000    0.6992999999999999   -0.0603000000000001 # F920
-  0.0199000000000000    0.6284000000000000    0.0535000000000000 # F921
-  0.9490000000000000    0.7116000000000000    0.0144000000000001 # F922
-  0.1847000000000000    0.7155000000000000    0.1127000000000001 # F923
-  0.0401000000000000    0.1643999999999999    0.6400999999999998 # F924
- -0.0140000000000000    0.2376000000000000    0.6406000000000001 # F925
-  0.9389999999999998    0.1552999999999999    0.5942999999999999 # F926
-  0.0708000000000000    0.1992999999999999    0.4396999999999999 # F927
-  0.0199000000000000    0.1284000000000000    0.5535000000000000 # F928
-  0.9490000000000000    0.2116000000000000    0.5143999999999999 # F929
-  0.1847000000000000    0.2155000000000000    0.6127000000000000 # F930
-  0.5401000000000001    0.6643999999999999    0.6400999999999998 # F931
-  0.4860000000000002    0.7375999999999998    0.6406000000000001 # F932
-  0.4390000000000001    0.6552999999999997    0.5942999999999999 # F933
-  0.5708000000000000    0.6992999999999998    0.4396999999999999 # F934
-  0.5199000000000000    0.6283999999999998    0.5535000000000000 # F935
-  0.4489999999999999    0.7115999999999999    0.5143999999999999 # F936
-  0.6847000000000000    0.7154999999999999    0.6127000000000000 # F937
-  0.5400999999999999    0.1644000000000000    0.1401000000000001 # F938
-  0.4860000000000000    0.2375999999999999    0.1406000000000000 # F939
-  0.4389999999999999    0.1553000000000000    0.0943000000000000 # F940
-  0.5708000000000000    0.1992999999999999   -0.0603000000000001 # F941
-  0.5199000000000000    0.1284000000000001    0.0535000000000000 # F942
-  0.4489999999999999    0.2116000000000000    0.0144000000000001 # F943
-  0.6847000000000000    0.2155000000000001    0.1127000000000001 # F944
-  0.6643999999999998   -0.1400999999999999    0.0401000000000000 # F945
-  0.7375999999999998    0.8594000000000001   -0.0140000000000000 # F946
-  0.6552999999999998   -0.0943000000000002    0.9389999999999998 # F947
-  0.6992999999999999    0.0603000000000001    0.0708000000000000 # F948
-  0.6284000000000000    0.9464999999999997    0.0199000000000000 # F949
-  0.7116000000000000   -0.0144000000000001    0.9490000000000000 # F950
-  0.7155000000000000    0.8872999999999998    0.1847000000000000 # F951
-  0.6643999999999998    0.3598999999999999    0.5400999999999999 # F952
-  0.7375999999999998    0.3593999999999998    0.4860000000000000 # F953
-  0.6552999999999998    0.4056999999999999    0.4389999999999999 # F954
-  0.6992999999999999    0.5603000000000000    0.5708000000000000 # F955
-  0.6284000000000000    0.4464999999999998    0.5199000000000000 # F956
-  0.7116000000000000    0.4856000000000000    0.4489999999999999 # F957
-  0.7155000000000000    0.3872999999999998    0.6847000000000000 # F958
-  0.1644000000000000   -0.1401000000000000    0.5400999999999999 # F959
-  0.2376000000000001    0.8593999999999999    0.4860000000000000 # F960
-  0.1553000000000000   -0.0943000000000001    0.4389999999999999 # F961
-  0.1992999999999999    0.0603000000000000    0.5708000000000000 # F962
-  0.1284000000000001    0.9464999999999996    0.5199000000000000 # F963
-  0.2116000000000000   -0.0144000000000000    0.4489999999999999 # F964
-  0.2155000000000001    0.8872999999999996    0.6847000000000000 # F965
-  0.1644000000000000    0.3598999999999999    0.0401000000000000 # F966
-  0.2376000000000001    0.3593999999999999   -0.0140000000000000 # F967
-  0.1553000000000000    0.4056999999999998    0.9389999999999998 # F968
-  0.1992999999999999    0.5602999999999998    0.0708000000000000 # F969
-  0.1284000000000001    0.4464999999999999    0.0199000000000000 # F970
-  0.2116000000000001    0.4855999999999999    0.9490000000000000 # F971
-  0.2155000000000001    0.3872999999999999    0.1847000000000000 # F972
-  0.3355999999999999    0.1400999999999997    0.9598999999999998 # F973
-  0.2623999999999999    0.1406000000000000    0.0140000000000000 # F974
-  0.3446999999999999    0.0943000000000000    0.0610000000000001 # F975
-  0.3007000000000001   -0.0603000000000001    0.9291999999999998 # F976
-  0.3715999999999999    0.0535000000000000   -0.0199000000000000 # F977
-  0.2884000000000000    0.0143999999999999    0.0510000000000000 # F978
-  0.2845000000000001    0.1126999999999999    0.8152999999999999 # F979
-  0.3355999999999999    0.6400999999999997    0.4599000000000001 # F980
-  0.2624000000000001    0.6405999999999999    0.5140000000000000 # F981
-  0.3446999999999999    0.5942999999999998    0.5609999999999998 # F982
-  0.3007000000000001    0.4397000000000000    0.4291999999999999 # F983
-  0.3715999999999999    0.5534999999999999    0.4800999999999999 # F984
-  0.2884000000000000    0.5144000000000000    0.5510000000000000 # F985
-  0.2845000000000001    0.6126999999999999    0.3153000000000000 # F986
-  0.8355999999999999    0.1400999999999998    0.4599000000000001 # F987
-  0.7623999999999999    0.1405999999999999    0.5140000000000000 # F988
-  0.8446999999999999    0.0943000000000001    0.5609999999999998 # F989
-  0.8006999999999999   -0.0603000000000000    0.4291999999999999 # F990
-  0.8715999999999998    0.0534999999999999    0.4800999999999999 # F991
-  0.7883999999999998    0.0144000000000000    0.5510000000000000 # F992
-  0.7844999999999999    0.1127000000000000    0.3153000000000000 # F993
-  0.8355999999999999    0.6400999999999999    0.9598999999999998 # F994
-  0.7623999999999999    0.6406000000000001    0.0140000000000000 # F995
-  0.8446999999999999    0.5942999999999999    0.0610000000000001 # F996
-  0.8006999999999999    0.4396999999999999    0.9291999999999998 # F997
-  0.8715999999999998    0.5535000000000000   -0.0199000000000000 # F998
-  0.7883999999999998    0.5143999999999999    0.0510000000000000 # F999
-  0.7844999999999999    0.6126999999999998    0.8152999999999999 # F1000
-  0.6643999999999998    0.1400999999999999    0.9598999999999998 # F1001
-  0.7375999999999998    0.1406000000000000    0.0140000000000000 # F1002
-  0.6552999999999998    0.0943000000000000    0.0610000000000001 # F1003
-  0.6992999999999999   -0.0603000000000001    0.9291999999999998 # F1004
-  0.6284000000000000    0.0535000000000000   -0.0199000000000000 # F1005
-  0.7116000000000000    0.0144000000000001    0.0510000000000000 # F1006
-  0.7155000000000000    0.1126999999999999    0.8152999999999999 # F1007
-  0.6643999999999998    0.6400999999999997    0.4599000000000001 # F1008
-  0.7375999999999998    0.6405999999999999    0.5140000000000000 # F1009
-  0.6552999999999998    0.5942999999999998    0.5609999999999998 # F1010
-  0.6992999999999999    0.4397000000000000    0.4291999999999999 # F1011
-  0.6284000000000000    0.5534999999999999    0.4800999999999999 # F1012
-  0.7116000000000000    0.5144000000000000    0.5510000000000000 # F1013
-  0.7155000000000000    0.6126999999999999    0.3153000000000000 # F1014
-  0.1644000000000000    0.1401000000000000    0.4599000000000001 # F1015
-  0.2376000000000001    0.1405999999999999    0.5140000000000000 # F1016
-  0.1553000000000000    0.0943000000000001    0.5609999999999998 # F1017
-  0.1992999999999999   -0.0603000000000000    0.4291999999999999 # F1018
-  0.1284000000000001    0.0534999999999999    0.4800999999999999 # F1019
-  0.2116000000000000    0.0144000000000000    0.5510000000000000 # F1020
-  0.2155000000000001    0.1127000000000000    0.3153000000000000 # F1021
-  0.1644000000000000    0.6400999999999999    0.9598999999999998 # F1022
-  0.2376000000000001    0.6406000000000001    0.0140000000000000 # F1023
-  0.1553000000000000    0.5942999999999999    0.0610000000000001 # F1024
-  0.1993000000000001    0.4396999999999999    0.9291999999999998 # F1025
-  0.1284000000000001    0.5535000000000000   -0.0199000000000000 # F1026
-  0.2116000000000000    0.5143999999999999    0.0510000000000000 # F1027
-  0.2155000000000001    0.6126999999999998    0.8152999999999999 # F1028
-  0.3355999999999999   -0.1401000000000001    0.0401000000000000 # F1029
-  0.2624000000000001    0.8594000000000001   -0.0140000000000000 # F1030
-  0.3446999999999999   -0.0943000000000002    0.9389999999999998 # F1031
-  0.3007000000000001    0.0603000000000001    0.0708000000000000 # F1032
-  0.3716000000000001    0.9464999999999997    0.0199000000000000 # F1033
-  0.2884000000000000   -0.0144000000000001    0.9490000000000000 # F1034
-  0.2845000000000001    0.8872999999999998    0.1847000000000000 # F1035
-  0.3355999999999999    0.3598999999999998    0.5400999999999999 # F1036
-  0.2624000000000001    0.3593999999999998    0.4860000000000000 # F1037
-  0.3446999999999999    0.4056999999999999    0.4389999999999999 # F1038
-  0.3007000000000001    0.5603000000000000    0.5708000000000000 # F1039
-  0.3715999999999999    0.4464999999999998    0.5199000000000000 # F1040
-  0.2884000000000000    0.4856000000000000    0.4489999999999999 # F1041
-  0.2845000000000001    0.3872999999999998    0.6847000000000000 # F1042
-  0.8355999999999999   -0.1401000000000002    0.5400999999999999 # F1043
-  0.7623999999999999    0.8593999999999999    0.4860000000000000 # F1044
-  0.8446999999999999   -0.0943000000000001    0.4389999999999999 # F1045
-  0.8006999999999999    0.0603000000000000    0.5708000000000000 # F1046
-  0.8715999999999998    0.9464999999999996    0.5199000000000000 # F1047
-  0.7883999999999998   -0.0144000000000002    0.4489999999999999 # F1048
-  0.7844999999999999    0.8872999999999996    0.6847000000000000 # F1049
-  0.8355999999999999    0.3598999999999999    0.0401000000000000 # F1050
-  0.7623999999999999    0.3593999999999999   -0.0140000000000000 # F1051
-  0.8446999999999999    0.4056999999999998    0.9389999999999998 # F1052
-  0.8006999999999999    0.5602999999999998    0.0708000000000000 # F1053
-  0.8715999999999998    0.4464999999999999    0.0199000000000000 # F1054
-  0.7883999999999998    0.4855999999999999    0.9490000000000000 # F1055
-  0.7844999999999999    0.3872999999999999    0.1847000000000000 # F1056
-  0.0401000000000000    0.6643999999999998   -0.1400999999999999 # F1057
- -0.0139999999999998    0.7375999999999997    0.8594000000000001 # F1058
-  0.9389999999999998    0.6552999999999998   -0.0943000000000000 # F1059
-  0.0708000000000000    0.6992999999999999    0.0603000000000001 # F1060
-  0.0199000000000000    0.6283999999999997    0.9464999999999997 # F1061
-  0.9490000000000000    0.7116000000000000   -0.0143999999999999 # F1062
-  0.1847000000000000    0.7154999999999998    0.8872999999999998 # F1063
-  0.0401000000000000    0.1644000000000000    0.3598999999999999 # F1064
- -0.0140000000000000    0.2376000000000000    0.3593999999999999 # F1065
-  0.9389999999999998    0.1553000000000000    0.4057000000000000 # F1066
-  0.0708000000000000    0.1992999999999998    0.5602999999999998 # F1067
-  0.0199000000000000    0.1284000000000000    0.4464999999999999 # F1068
-  0.9490000000000000    0.2116000000000000    0.4856000000000001 # F1069
-  0.1847000000000000    0.2155000000000000    0.3873000000000000 # F1070
-  0.5400999999999999    0.6643999999999997    0.3598999999999999 # F1071
-  0.4860000000000000    0.7375999999999997    0.3593999999999999 # F1072
-  0.4389999999999999    0.6552999999999997    0.4057000000000000 # F1073
-  0.5708000000000000    0.6992999999999998    0.5602999999999998 # F1074
-  0.5199000000000000    0.6283999999999998    0.4464999999999999 # F1075
-  0.4489999999999999    0.7115999999999999    0.4856000000000001 # F1076
-  0.6847000000000000    0.7154999999999999    0.3873000000000000 # F1077
-  0.5400999999999999    0.1644000000000001   -0.1400999999999999 # F1078
-  0.4860000000000000    0.2375999999999999    0.8594000000000001 # F1079
-  0.4389999999999999    0.1553000000000001   -0.0943000000000000 # F1080
-  0.5708000000000000    0.1992999999999999    0.0603000000000001 # F1081
-  0.5199000000000000    0.1283999999999999    0.9464999999999997 # F1082
-  0.4489999999999999    0.2116000000000000   -0.0143999999999999 # F1083
-  0.6847000000000000    0.2154999999999999    0.8872999999999998 # F1084
-  0.9598999999999998    0.3355999999999998    0.1400999999999999 # F1085
-  0.0140000000000000    0.2623999999999999    0.1406000000000000 # F1086
-  0.0610000000000001    0.3446999999999999    0.0943000000000000 # F1087
-  0.9291999999999998    0.3007000000000001   -0.0603000000000001 # F1088
- -0.0199000000000000    0.3715999999999999    0.0535000000000000 # F1089
-  0.0510000000000000    0.2884000000000000    0.0143999999999999 # F1090
-  0.8152999999999999    0.2844999999999999    0.1127000000000001 # F1091
-  0.9598999999999998    0.8355999999999998    0.6400999999999998 # F1092
-  0.0140000000000000    0.7623999999999999    0.6406000000000001 # F1093
-  0.0610000000000001    0.8446999999999998    0.5942999999999999 # F1094
-  0.9291999999999998    0.8006999999999997    0.4396999999999999 # F1095
- -0.0198999999999998    0.8715999999999997    0.5535000000000000 # F1096
-  0.0510000000000000    0.7883999999999997    0.5143999999999999 # F1097
-  0.8152999999999999    0.7844999999999998    0.6127000000000000 # F1098
-  0.4599000000000001    0.3355999999999998    0.6400999999999998 # F1099
-  0.5140000000000000    0.2624000000000000    0.6406000000000001 # F1100
-  0.5610000000000001    0.3446999999999998    0.5942999999999999 # F1101
-  0.4291999999999999    0.3007000000000000    0.4396999999999999 # F1102
-  0.4800999999999999    0.3716000000000000    0.5535000000000000 # F1103
-  0.5510000000000000    0.2883999999999999    0.5143999999999999 # F1104
-  0.3153000000000000    0.2845000000000000    0.6127000000000000 # F1105
-  0.4599000000000001    0.8355999999999999    0.1400999999999999 # F1106
-  0.5140000000000000    0.7623999999999999    0.1406000000000000 # F1107
-  0.5610000000000001    0.8446999999999999    0.0943000000000000 # F1108
-  0.4291999999999999    0.8006999999999999   -0.0603000000000001 # F1109
-  0.4800999999999999    0.8715999999999998    0.0535000000000000 # F1110
-  0.5510000000000000    0.7883999999999998    0.0143999999999999 # F1111
-  0.3153000000000000    0.7844999999999999    0.1127000000000001 # F1112
-  0.0401000000000000    0.1401000000000001    0.1644000000000000 # F1113
- -0.0140000000000000    0.1406000000000000    0.2375999999999999 # F1114
-  0.9389999999999998    0.0942999999999999    0.1553000000000000 # F1115
-  0.0708000000000000   -0.0603000000000001    0.1992999999999999 # F1116
-  0.0199000000000000    0.0535000000000000    0.1284000000000001 # F1117
-  0.9490000000000000    0.0144000000000001    0.2116000000000000 # F1118
-  0.1847000000000000    0.1127000000000000    0.2155000000000001 # F1119
-  0.0401000000000000    0.6401000000000000    0.6643999999999998 # F1120
- -0.0140000000000000    0.6405999999999999    0.7375999999999998 # F1121
-  0.9389999999999998    0.5942999999999998    0.6552999999999998 # F1122
-  0.0708000000000000    0.4396999999999999    0.6992999999999999 # F1123
-  0.0199000000000000    0.5534999999999999    0.6284000000000000 # F1124
-  0.9490000000000000    0.5144000000000000    0.7116000000000000 # F1125
-  0.1847000000000000    0.6126999999999999    0.7155000000000000 # F1126
-  0.5400999999999999    0.1401000000000000    0.6643999999999998 # F1127
-  0.4860000000000000    0.1405999999999999    0.7375999999999998 # F1128
-  0.4389999999999999    0.0943000000000000    0.6552999999999998 # F1129
-  0.5708000000000000   -0.0603000000000000    0.6992999999999999 # F1130
-  0.5199000000000000    0.0534999999999999    0.6284000000000000 # F1131
-  0.4489999999999999    0.0144000000000000    0.7116000000000000 # F1132
-  0.6847000000000000    0.1126999999999999    0.7155000000000000 # F1133
-  0.5400999999999999    0.6400999999999998    0.1644000000000000 # F1134
-  0.4860000000000000    0.6406000000000001    0.2375999999999999 # F1135
-  0.4389999999999999    0.5942999999999999    0.1553000000000000 # F1136
-  0.5708000000000000    0.4396999999999998    0.1992999999999999 # F1137
-  0.5199000000000000    0.5535000000000000    0.1284000000000001 # F1138
-  0.4489999999999999    0.5143999999999999    0.2116000000000000 # F1139
-  0.6847000000000000    0.6127000000000000    0.2155000000000001 # F1140
-  0.9598999999999998   -0.1401000000000001    0.8355999999999999 # F1141
-  0.0140000000000000    0.8593999999999999    0.7623999999999999 # F1142
-  0.0610000000000001   -0.0943000000000001    0.8446999999999999 # F1143
-  0.9291999999999998    0.0602999999999999    0.8006999999999999 # F1144
- -0.0198999999999998    0.9464999999999998    0.8715999999999998 # F1145
-  0.0510000000000000   -0.0144000000000001    0.7883999999999998 # F1146
-  0.8152999999999999    0.8872999999999996    0.7844999999999999 # F1147
-  0.9598999999999998    0.3598999999999998    0.3355999999999999 # F1148
-  0.0140000000000000    0.3593999999999998    0.2623999999999999 # F1149
-  0.0610000000000001    0.4056999999999999    0.3446999999999999 # F1150
-  0.9291999999999998    0.5602999999999997    0.3007000000000001 # F1151
- -0.0199000000000000    0.4464999999999998    0.3715999999999999 # F1152
-  0.0510000000000000    0.4855999999999998    0.2884000000000000 # F1153
-  0.8152999999999999    0.3872999999999999    0.2844999999999999 # F1154
-  0.4599000000000001   -0.1401000000000002    0.3355999999999999 # F1155
-  0.5140000000000000    0.8594000000000001    0.2623999999999999 # F1156
-  0.5609999999999998   -0.0943000000000000    0.3446999999999999 # F1157
-  0.4291999999999999    0.0603000000000000    0.3007000000000001 # F1158
-  0.4800999999999999    0.9464999999999996    0.3715999999999999 # F1159
-  0.5510000000000000   -0.0144000000000002    0.2884000000000000 # F1160
-  0.3153000000000000    0.8872999999999996    0.2844999999999999 # F1161
-  0.4599000000000001    0.3598999999999997    0.8355999999999999 # F1162
-  0.5140000000000000    0.3593999999999997    0.7623999999999999 # F1163
-  0.5610000000000001    0.4056999999999998    0.8446999999999999 # F1164
-  0.4291999999999999    0.5602999999999999    0.8006999999999999 # F1165
-  0.4800999999999999    0.4464999999999997    0.8715999999999998 # F1166
-  0.5510000000000000    0.4855999999999999    0.7883999999999998 # F1167
-  0.3153000000000000    0.3872999999999998    0.7844999999999999 # F1168
-  0.9598999999999998   -0.1400999999999999    0.1644000000000000 # F1169
-  0.0140000000000000    0.8594000000000001    0.2375999999999999 # F1170
-  0.0610000000000001   -0.0943000000000000    0.1553000000000000 # F1171
-  0.9291999999999998    0.0603000000000000    0.1992999999999999 # F1172
- -0.0198999999999998    0.9464999999999997    0.1284000000000001 # F1173
-  0.0510000000000000   -0.0143999999999999    0.2116000000000000 # F1174
-  0.8152999999999999    0.8872999999999998    0.2155000000000001 # F1175
-  0.7979000000000001    0.7978999999999999    0.2978999999999999 # F1176
-  0.9598999999999998    0.3598999999999999    0.6643999999999998 # F1177
-  0.0140000000000000    0.3593999999999997    0.7375999999999998 # F1178
-  0.0610000000000001    0.4056999999999999    0.6552999999999998 # F1179
-  0.9291999999999998    0.5603000000000000    0.6992999999999999 # F1180
- -0.0198999999999998    0.4464999999999998    0.6284000000000000 # F1181
-  0.0510000000000000    0.4855999999999999    0.7116000000000000 # F1182
-  0.8152999999999999    0.3872999999999998    0.7155000000000000 # F1183
-  0.7979000000000001    0.2978999999999998    0.7979000000000001 # F1184
-  0.4599000000000001   -0.1401000000000001    0.6643999999999998 # F1185
-  0.5140000000000000    0.8593999999999999    0.7375999999999998 # F1186
-  0.5610000000000001   -0.0943000000000001    0.6552999999999998 # F1187
-  0.4291999999999999    0.0602999999999999    0.6992999999999999 # F1188
-  0.4801000000000001    0.9464999999999996    0.6284000000000000 # F1189
-  0.5510000000000000   -0.0144000000000001    0.7116000000000000 # F1190
-  0.3153000000000002    0.8872999999999996    0.7155000000000000 # F1191
-  0.2978999999999999    0.7978999999999998    0.7979000000000001 # F1192
-  0.4599000000000001    0.3598999999999998    0.1644000000000000 # F1193
-  0.5140000000000000    0.3593999999999998    0.2375999999999999 # F1194
-  0.5609999999999998    0.4056999999999999    0.1553000000000000 # F1195
-  0.4291999999999999    0.5602999999999998    0.1992999999999999 # F1196
-  0.4800999999999999    0.4464999999999999    0.1284000000000001 # F1197
-  0.5510000000000000    0.4856000000000000    0.2116000000000000 # F1198
-  0.3153000000000000    0.3872999999999999    0.2155000000000001 # F1199
-  0.2978999999999999    0.2978999999999999    0.2978999999999999 # F1200
-  0.0401000000000000    0.1400999999999998    0.8355999999999999 # F1201
- -0.0140000000000000    0.1405999999999999    0.7623999999999999 # F1202
-  0.9389999999999998    0.0943000000000000    0.8446999999999999 # F1203
-  0.0708000000000000   -0.0603000000000000    0.8006999999999999 # F1204
-  0.0199000000000000    0.0534999999999998    0.8715999999999998 # F1205
-  0.9490000000000000    0.0143999999999999    0.7883999999999998 # F1206
-  0.1847000000000000    0.1126999999999999    0.7844999999999999 # F1207
-  0.2021000000000001    0.2020999999999999    0.7020999999999998 # F1208
-  0.0401000000000000    0.6400999999999997    0.3355999999999999 # F1209
- -0.0140000000000000    0.6406000000000001    0.2623999999999999 # F1210
-  0.9389999999999998    0.5942999999999998    0.3446999999999999 # F1211
-  0.0708000000000000    0.4396999999999998    0.3007000000000001 # F1212
-  0.0199000000000000    0.5534999999999999    0.3715999999999999 # F1213
-  0.9490000000000000    0.5143999999999997    0.2884000000000000 # F1214
-  0.1847000000000000    0.6126999999999999    0.2844999999999999 # F1215
-  0.2021000000000001    0.7020999999999998    0.2021000000000001 # F1216
-  0.5400999999999999    0.1400999999999998    0.3355999999999999 # F1217
-  0.4860000000000000    0.1406000000000000    0.2623999999999999 # F1218
-  0.4389999999999999    0.0943000000000001    0.3446999999999999 # F1219
-  0.5708000000000000   -0.0602999999999999    0.3007000000000001 # F1220
-  0.5199000000000000    0.0535000000000000    0.3715999999999999 # F1221
-  0.4489999999999999    0.0143999999999998    0.2884000000000000 # F1222
-  0.6847000000000000    0.1127000000000000    0.2844999999999999 # F1223
-  0.7020999999999998    0.2021000000000000    0.2021000000000001 # F1224
-  0.5401000000000001    0.6400999999999999    0.8355999999999999 # F1225
-  0.4860000000000002    0.6405999999999999    0.7623999999999999 # F1226
-  0.4390000000000001    0.5942999999999997    0.8446999999999999 # F1227
-  0.5708000000000000    0.4396999999999999    0.8006999999999999 # F1228
-  0.5199000000000000    0.5534999999999998    0.8715999999999998 # F1229
-  0.4489999999999999    0.5144000000000000    0.7883999999999998 # F1230
-  0.6847000000000000    0.6126999999999999    0.7844999999999999 # F1231
-  0.7020999999999998    0.7021000000000001    0.7020999999999998 # F1232
- -0.1400999999999999    0.3355999999999998    0.5400999999999999 # F1233
-  0.8594000000000001    0.2624000000000000    0.4860000000000000 # F1234
- -0.0943000000000000    0.3446999999999998    0.4389999999999999 # F1235
-  0.0603000000000001    0.3007000000000000    0.5708000000000000 # F1236
-  0.9464999999999997    0.3716000000000000    0.5199000000000000 # F1237
- -0.0143999999999999    0.2883999999999999    0.4489999999999999 # F1238
-  0.8872999999999998    0.2844999999999999    0.6847000000000000 # F1239
- -0.1400999999999999    0.8355999999999999    0.0401000000000000 # F1240
-  0.8594000000000001    0.7623999999999999   -0.0140000000000000 # F1241
- -0.0943000000000000    0.8446999999999999    0.9389999999999998 # F1242
-  0.0603000000000001    0.8006999999999999    0.0708000000000000 # F1243
-  0.9464999999999997    0.8715999999999998    0.0199000000000000 # F1244
- -0.0143999999999999    0.7883999999999998    0.9490000000000000 # F1245
-  0.8872999999999998    0.7844999999999999    0.1847000000000000 # F1246
-  0.3598999999999999    0.3355999999999999    0.0401000000000000 # F1247
-  0.3593999999999999    0.2623999999999999   -0.0140000000000000 # F1248
-  0.4057000000000000    0.3446999999999997    0.9389999999999998 # F1249
-  0.5602999999999998    0.3007000000000001    0.0708000000000000 # F1250
-  0.4464999999999999    0.3715999999999999    0.0199000000000000 # F1251
-  0.4856000000000001    0.2883999999999998    0.9490000000000000 # F1252
-  0.3873000000000000    0.2845000000000000    0.1847000000000000 # F1253
-  0.3599000000000001    0.8355999999999998    0.5400999999999999 # F1254
-  0.3593999999999999    0.7623999999999997    0.4860000000000000 # F1255
-  0.4057000000000000    0.8446999999999998    0.4389999999999999 # F1256
-  0.5603000000000001    0.8006999999999997    0.5708000000000000 # F1257
-  0.4464999999999999    0.8715999999999997    0.5199000000000000 # F1258
-  0.4856000000000001    0.7883999999999997    0.4489999999999999 # F1259
-  0.3873000000000002    0.7845000000000001    0.6847000000000000 # F1260
-  0.1400999999999999    0.6643999999999997    0.4599000000000001 # F1261
-  0.1406000000000000    0.7375999999999997    0.5140000000000000 # F1262
-  0.0943000000000002    0.6552999999999997    0.5609999999999998 # F1263
- -0.0602999999999999    0.6992999999999998    0.4291999999999999 # F1264
-  0.0535000000000000    0.6283999999999998    0.4800999999999999 # F1265
-  0.0144000000000001    0.7115999999999999    0.5510000000000000 # F1266
-  0.1127000000000001    0.7154999999999999    0.3153000000000000 # F1267
-  0.1400999999999999    0.1643999999999999    0.9598999999999998 # F1268
-  0.1406000000000000    0.2375999999999999    0.0140000000000000 # F1269
-  0.0943000000000000    0.1553000000000000    0.0610000000000001 # F1270
- -0.0602999999999999    0.1992999999999999    0.9291999999999998 # F1271
-  0.0535000000000000    0.1284000000000001   -0.0199000000000000 # F1272
-  0.0143999999999999    0.2116000000000000    0.0510000000000000 # F1273
-  0.1127000000000001    0.2154999999999999    0.8152999999999999 # F1274
-  0.6400999999999998    0.6643999999999998    0.9598999999999998 # F1275
-  0.6406000000000001    0.7375999999999998    0.0140000000000000 # F1276
-  0.5942999999999999    0.6552999999999998    0.0610000000000001 # F1277
-  0.4397000000000001    0.6992999999999998    0.9291999999999998 # F1278
-  0.5535000000000000    0.6284000000000000   -0.0199000000000000 # F1279
-  0.5144000000000001    0.7116000000000000    0.0510000000000000 # F1280
-  0.6127000000000000    0.7154999999999998    0.8152999999999999 # F1281
-  0.6400999999999998    0.1644000000000000    0.4599000000000001 # F1282
-  0.6406000000000001    0.2376000000000000    0.5140000000000000 # F1283
-  0.5942999999999999    0.1552999999999999    0.5609999999999998 # F1284
-  0.4396999999999999    0.1992999999999999    0.4291999999999999 # F1285
-  0.5535000000000000    0.1284000000000000    0.4800999999999999 # F1286
-  0.5143999999999999    0.2116000000000000    0.5510000000000000 # F1287
-  0.6127000000000000    0.2155000000000001    0.3153000000000000 # F1288
- -0.1400999999999999    0.6643999999999997    0.4599000000000001 # F1289
-  0.8594000000000001    0.7375999999999997    0.5140000000000000 # F1290
- -0.0943000000000000    0.6552999999999997    0.5609999999999998 # F1291
-  0.0603000000000001    0.6992999999999998    0.4291999999999999 # F1292
-  0.9464999999999997    0.6283999999999998    0.4800999999999999 # F1293
- -0.0143999999999999    0.7115999999999999    0.5510000000000000 # F1294
-  0.8872999999999998    0.7154999999999999    0.3153000000000000 # F1295
- -0.1400999999999999    0.1643999999999999    0.9598999999999998 # F1296
-  0.8594000000000001    0.2375999999999999    0.0140000000000000 # F1297
- -0.0943000000000000    0.1553000000000000    0.0610000000000001 # F1298
-  0.0603000000000001    0.1992999999999999    0.9291999999999998 # F1299
-  0.9464999999999997    0.1284000000000001   -0.0199000000000000 # F1300
- -0.0144000000000001    0.2116000000000000    0.0510000000000000 # F1301
-  0.8872999999999998    0.2154999999999999    0.8152999999999999 # F1302
-  0.3599000000000001    0.6643999999999998    0.9598999999999998 # F1303
-  0.3593999999999999    0.7375999999999998    0.0140000000000000 # F1304
-  0.4057000000000000    0.6552999999999998    0.0610000000000001 # F1305
-  0.5603000000000001    0.6992999999999998    0.9291999999999998 # F1306
-  0.4464999999999999    0.6284000000000000   -0.0199000000000000 # F1307
-  0.4856000000000001    0.7116000000000000    0.0510000000000000 # F1308
-  0.3873000000000002    0.7154999999999998    0.8152999999999999 # F1309
-  0.3598999999999999    0.1644000000000000    0.4599000000000001 # F1310
-  0.3593999999999999    0.2376000000000000    0.5140000000000000 # F1311
-  0.4057000000000000    0.1552999999999999    0.5609999999999998 # F1312
-  0.5602999999999998    0.1992999999999999    0.4291999999999999 # F1313
-  0.4464999999999999    0.1284000000000000    0.4800999999999999 # F1314
-  0.4855999999999999    0.2116000000000000    0.5510000000000000 # F1315
-  0.3873000000000000    0.2155000000000001    0.3153000000000000 # F1316
-  0.1401000000000001    0.3355999999999998    0.5400999999999999 # F1317
-  0.1406000000000000    0.2624000000000000    0.4860000000000000 # F1318
-  0.0943000000000002    0.3446999999999998    0.4389999999999999 # F1319
- -0.0602999999999999    0.3007000000000000    0.5708000000000000 # F1320
-  0.0535000000000000    0.3716000000000000    0.5199000000000000 # F1321
-  0.0144000000000001    0.2883999999999999    0.4489999999999999 # F1322
-  0.1127000000000001    0.2844999999999999    0.6847000000000000 # F1323
-  0.1401000000000001    0.8355999999999999    0.0401000000000000 # F1324
-  0.1406000000000000    0.7623999999999999   -0.0140000000000000 # F1325
-  0.0943000000000002    0.8446999999999999    0.9389999999999998 # F1326
- -0.0602999999999999    0.8006999999999999    0.0708000000000000 # F1327
-  0.0535000000000000    0.8715999999999998    0.0199000000000000 # F1328
-  0.0144000000000001    0.7883999999999998    0.9490000000000000 # F1329
-  0.1127000000000001    0.7844999999999999    0.1847000000000000 # F1330
-  0.6400999999999998    0.3355999999999999    0.0401000000000000 # F1331
-  0.6406000000000001    0.2623999999999999   -0.0140000000000000 # F1332
-  0.5942999999999999    0.3446999999999997    0.9389999999999998 # F1333
-  0.4396999999999999    0.3007000000000001    0.0708000000000000 # F1334
-  0.5535000000000000    0.3715999999999999    0.0199000000000000 # F1335
-  0.5144000000000001    0.2883999999999998    0.9490000000000000 # F1336
-  0.6127000000000000    0.2845000000000000    0.1847000000000000 # F1337
-  0.6400999999999998    0.8355999999999998    0.5400999999999999 # F1338
-  0.6406000000000001    0.7623999999999997    0.4860000000000000 # F1339
-  0.5942999999999999    0.8446999999999998    0.4389999999999999 # F1340
-  0.4397000000000001    0.8006999999999997    0.5708000000000000 # F1341
-  0.5535000000000000    0.8715999999999997    0.5199000000000000 # F1342
-  0.5144000000000001    0.7883999999999997    0.4489999999999999 # F1343
-  0.6127000000000000    0.7845000000000001    0.6847000000000000 # F1344
-  0.3356000000000001    0.9598999999999999    0.6400999999999998 # F1345
-  0.2624000000000001    0.0139999999999999    0.6406000000000001 # F1346
-  0.3446999999999999    0.0609999999999999    0.5942999999999999 # F1347
-  0.3007000000000001    0.9291999999999997    0.4396999999999999 # F1348
-  0.3715999999999999   -0.0199000000000000    0.5535000000000000 # F1349
-  0.2884000000000000    0.0509999999999999    0.5143999999999999 # F1350
-  0.2845000000000001    0.8152999999999998    0.6127000000000000 # F1351
-  0.3355999999999999    0.4599000000000000    0.1401000000000001 # F1352
-  0.2624000000000001    0.5140000000000000    0.1406000000000000 # F1353
-  0.3446999999999999    0.5609999999999998    0.0943000000000000 # F1354
-  0.3007000000000001    0.4291999999999999   -0.0603000000000001 # F1355
-  0.3715999999999999    0.4800999999999999    0.0535000000000000 # F1356
-  0.2884000000000000    0.5510000000000000    0.0144000000000001 # F1357
-  0.2845000000000001    0.3153000000000000    0.1127000000000001 # F1358
-  0.8355999999999999    0.9598999999999998    0.1401000000000001 # F1359
-  0.7623999999999999    0.0140000000000000    0.1406000000000000 # F1360
-  0.8446999999999999    0.0610000000000000    0.0943000000000000 # F1361
-  0.8006999999999999    0.9291999999999998   -0.0603000000000001 # F1362
-  0.8715999999999998   -0.0199000000000001    0.0535000000000000 # F1363
-  0.7883999999999998    0.0510000000000000    0.0144000000000001 # F1364
-  0.7844999999999999    0.8152999999999999    0.1127000000000001 # F1365
-  0.8355999999999999    0.4599000000000000    0.6400999999999998 # F1366
-  0.7623999999999999    0.5139999999999999    0.6406000000000001 # F1367
-  0.8446999999999999    0.5609999999999999    0.5942999999999999 # F1368
-  0.8006999999999999    0.4291999999999998    0.4396999999999999 # F1369
-  0.8715999999999998    0.4800999999999998    0.5535000000000000 # F1370
-  0.7883999999999998    0.5509999999999999    0.5143999999999999 # F1371
-  0.7844999999999999    0.3152999999999999    0.6127000000000000 # F1372
-  0.6643999999999998    0.0400999999999999    0.3598999999999999 # F1373
-  0.7375999999999998   -0.0140000000000001    0.3593999999999999 # F1374
-  0.6552999999999998    0.9389999999999997    0.4057000000000000 # F1375
-  0.6992999999999999    0.0707999999999999    0.5602999999999998 # F1376
-  0.6284000000000000    0.0199000000000000    0.4464999999999999 # F1377
-  0.7116000000000000    0.9489999999999998    0.4855999999999999 # F1378
-  0.7155000000000000    0.1846999999999999    0.3873000000000000 # F1379
-  0.6643999999999998    0.5400999999999999   -0.1401000000000001 # F1380
-  0.7375999999999998    0.4859999999999998    0.8594000000000001 # F1381
-  0.6552999999999998    0.4389999999999999   -0.0943000000000000 # F1382
-  0.6992999999999999    0.5708000000000000    0.0603000000000001 # F1383
-  0.6284000000000000    0.5198999999999998    0.9464999999999997 # F1384
-  0.7116000000000000    0.4489999999999999   -0.0144000000000001 # F1385
-  0.7155000000000000    0.6846999999999998    0.8872999999999998 # F1386
-  0.1644000000000000    0.0401000000000000   -0.1401000000000001 # F1387
-  0.2376000000000001   -0.0140000000000000    0.8594000000000001 # F1388
-  0.1553000000000000    0.9389999999999998   -0.0943000000000000 # F1389
-  0.1992999999999999    0.0708000000000000    0.0603000000000001 # F1390
-  0.1284000000000001    0.0198999999999998    0.9464999999999997 # F1391
-  0.2116000000000001    0.9490000000000000   -0.0144000000000001 # F1392
-  0.2155000000000001    0.1846999999999998    0.8872999999999998 # F1393
-  0.1644000000000000    0.5400999999999998    0.3598999999999999 # F1394
-  0.2376000000000001    0.4859999999999999    0.3593999999999999 # F1395
-  0.1553000000000000    0.4389999999999998    0.4057000000000000 # F1396
-  0.1992999999999999    0.5707999999999999    0.5602999999999998 # F1397
-  0.1284000000000001    0.5198999999999999    0.4464999999999999 # F1398
-  0.2116000000000001    0.4489999999999998    0.4855999999999999 # F1399
-  0.2155000000000001    0.6846999999999999    0.3873000000000000 # F1400
-  0.6643999999999998    0.9598999999999996    0.3598999999999999 # F1401
-  0.7375999999999998    0.0139999999999999    0.3593999999999999 # F1402
-  0.6552999999999998    0.0610000000000000    0.4057000000000000 # F1403
-  0.6992999999999999    0.9291999999999997    0.5602999999999998 # F1404
-  0.6284000000000000   -0.0199000000000001    0.4464999999999999 # F1405
-  0.7116000000000000    0.0509999999999999    0.4855999999999999 # F1406
-  0.7155000000000000    0.8152999999999998    0.3873000000000000 # F1407
-  0.6643999999999998    0.4599000000000001   -0.1401000000000001 # F1408
-  0.7375999999999998    0.5139999999999998    0.8594000000000001 # F1409
-  0.6552999999999998    0.5609999999999998   -0.0943000000000000 # F1410
-  0.6992999999999999    0.4291999999999999    0.0603000000000001 # F1411
-  0.6284000000000000    0.4800999999999997    0.9464999999999997 # F1412
-  0.7116000000000000    0.5510000000000000   -0.0144000000000001 # F1413
-  0.7155000000000000    0.3153000000000000    0.8872999999999998 # F1414
-  0.1644000000000000    0.9598999999999998   -0.1401000000000001 # F1415
-  0.2376000000000001    0.0139999999999998    0.8594000000000001 # F1416
-  0.1553000000000000    0.0610000000000001   -0.0943000000000000 # F1417
-  0.1992999999999999    0.9291999999999998    0.0603000000000001 # F1418
-  0.1284000000000001   -0.0199000000000000    0.9464999999999997 # F1419
-  0.2116000000000000    0.0510000000000000   -0.0144000000000001 # F1420
-  0.2155000000000001    0.8152999999999998    0.8872999999999998 # F1421
-  0.1644000000000000    0.4599000000000000    0.3598999999999999 # F1422
-  0.2376000000000001    0.5139999999999999    0.3593999999999999 # F1423
-  0.1553000000000000    0.5609999999999999    0.4057000000000000 # F1424
-  0.1992999999999999    0.4291999999999998    0.5602999999999998 # F1425
-  0.1284000000000001    0.4800999999999998    0.4464999999999999 # F1426
-  0.2116000000000001    0.5509999999999999    0.4855999999999999 # F1427
-  0.2155000000000001    0.3152999999999999    0.3873000000000000 # F1428
-  0.3355999999999999    0.0400999999999998    0.6400999999999998 # F1429
-  0.2624000000000001   -0.0140000000000001    0.6406000000000001 # F1430
-  0.3447000000000001    0.9389999999999997    0.5942999999999999 # F1431
-  0.3007000000000001    0.0707999999999999    0.4396999999999999 # F1432
-  0.3715999999999999    0.0198999999999999    0.5535000000000000 # F1433
-  0.2884000000000000    0.9489999999999998    0.5143999999999999 # F1434
-  0.2845000000000001    0.1846999999999999    0.6127000000000000 # F1435
-  0.3355999999999999    0.5400999999999999    0.1401000000000001 # F1436
-  0.2624000000000001    0.4859999999999999    0.1406000000000000 # F1437
-  0.3446999999999999    0.4389999999999999    0.0943000000000000 # F1438
-  0.3007000000000001    0.5708000000000000   -0.0603000000000001 # F1439
-  0.3715999999999999    0.5199000000000000    0.0535000000000000 # F1440
-  0.2884000000000000    0.4489999999999999    0.0144000000000001 # F1441
-  0.2845000000000001    0.6847000000000000    0.1127000000000001 # F1442
-  0.8355999999999999    0.0400999999999999    0.1401000000000001 # F1443
-  0.7623999999999999   -0.0140000000000000    0.1406000000000000 # F1444
-  0.8446999999999999    0.9389999999999998    0.0943000000000000 # F1445
-  0.8006999999999999    0.0708000000000001   -0.0603000000000001 # F1446
-  0.8715999999999998    0.0199000000000000    0.0535000000000000 # F1447
-  0.7883999999999998    0.9490000000000000    0.0144000000000001 # F1448
-  0.7844999999999999    0.1847000000000000    0.1127000000000001 # F1449
-  0.8355999999999999    0.5400999999999998    0.6400999999999998 # F1450
-  0.7623999999999999    0.4859999999999999    0.6406000000000001 # F1451
-  0.8446999999999999    0.4389999999999998    0.5942999999999999 # F1452
-  0.8006999999999999    0.5707999999999999    0.4396999999999999 # F1453
-  0.8715999999999998    0.5198999999999999    0.5535000000000000 # F1454
-  0.7883999999999998    0.4489999999999998    0.5143999999999999 # F1455
-  0.7844999999999999    0.6846999999999999    0.6127000000000000 # F1456
diff --git a/test/functional/python/data/cubic/POSCAR-226-2 b/test/functional/python/data/cubic/POSCAR-226-2
deleted file mode 100644
index f0287e936..000000000
--- a/test/functional/python/data/cubic/POSCAR-226-2
+++ /dev/null
@@ -1,119 +0,0 @@
-$cell vectors
-1.0
- 10.0459952729373647    0.0000000000000000    0.0000000000000000
-  0.0000000000000000   10.0459952729373647    0.0000000000000000
-  0.0000000000000000    0.0000000000000000   10.0459952729373647
- 8 104
-Direct
-  0.2500000000000003    0.2500000000000003    0.2500000000000003 # Sb1
-  0.2500000000000003    0.7500000000000003    0.7500000000000003 # Sb2
-  0.7500000000000003    0.2500000000000003    0.7500000000000003 # Sb3
-  0.7500000000000003    0.7500000000000003    0.2500000000000003 # Sb4
-  0.7500000000000003    0.7500000000000003    0.7500000000000003 # Sb5
-  0.7500000000000003    0.2500000000000003    0.2500000000000003 # Sb6
-  0.2500000000000003    0.7500000000000003    0.2500000000000003 # Sb7
-  0.2500000000000003    0.2500000000000003    0.7500000000000003 # Sb8
-  0.0000000000000000    0.0000000000000000    0.0000000000000000 # Be1
-  0.0000000000000000    0.1780999999999998    0.1157000000000001 # Be2
-  0.0000000000000000    0.5000000000000000    0.5000000000000000 # Be3
-  0.0000000000000000    0.6781000000000004    0.6157000000000001 # Be4
-  0.5000000000000000    0.0000000000000000    0.5000000000000000 # Be5
-  0.5000000000000000    0.1781000000000004    0.6157000000000001 # Be6
-  0.5000000000000000    0.5000000000000000    0.0000000000000000 # Be7
-  0.5000000000000000    0.6781000000000004    0.1157000000000001 # Be8
-  0.0000000000000000    0.8219000000000003    0.8843000000000002 # Be9
-  0.0000000000000000    0.3219000000000002    0.3843000000000000 # Be10
-  0.5000000000000000    0.8219000000000003    0.3843000000000000 # Be11
-  0.5000000000000000    0.3219000000000002    0.8843000000000002 # Be12
-  0.0000000000000000    0.0000000000000000    0.5000000000000000 # Be13
-  0.8219000000000003    0.0000000000000000    0.6157000000000001 # Be14
-  0.0000000000000000    0.5000000000000000    0.0000000000000000 # Be15
-  0.8219000000000003    0.5000000000000000    0.1157000000000001 # Be16
-  0.5000000000000000    0.0000000000000000    0.0000000000000000 # Be17
-  0.3219000000000002    0.0000000000000000    0.1157000000000001 # Be18
-  0.5000000000000000    0.5000000000000000    0.5000000000000000 # Be19
-  0.3219000000000002    0.5000000000000000    0.6157000000000001 # Be20
-  0.1780999999999998    0.0000000000000000    0.3843000000000000 # Be21
-  0.1781000000000004    0.5000000000000000    0.8843000000000002 # Be22
-  0.6781000000000004    0.0000000000000000    0.8843000000000002 # Be23
-  0.6781000000000004    0.5000000000000000    0.3843000000000000 # Be24
-  0.0000000000000000    0.8219000000000003    0.1157000000000001 # Be25
-  0.0000000000000000    0.3219000000000002    0.6157000000000001 # Be26
-  0.5000000000000000    0.8219000000000003    0.6157000000000001 # Be27
-  0.5000000000000000    0.3219000000000002    0.1157000000000001 # Be28
-  0.0000000000000000    0.1781000000000004    0.8843000000000002 # Be29
-  0.0000000000000000    0.6781000000000004    0.3843000000000000 # Be30
-  0.5000000000000000    0.1780999999999998    0.3843000000000000 # Be31
-  0.5000000000000000    0.6781000000000004    0.8843000000000002 # Be32
-  0.1780999999999998    0.0000000000000000    0.6157000000000001 # Be33
-  0.1780999999999998    0.5000000000000000    0.1157000000000001 # Be34
-  0.6781000000000004    0.0000000000000000    0.1157000000000001 # Be35
-  0.6781000000000004    0.5000000000000000    0.6157000000000001 # Be36
-  0.8219000000000003    0.0000000000000000    0.3843000000000000 # Be37
-  0.8219000000000003    0.5000000000000000    0.8843000000000002 # Be38
-  0.3219000000000002    0.0000000000000000    0.8843000000000002 # Be39
-  0.3219000000000002    0.5000000000000000    0.3843000000000000 # Be40
-  0.0000000000000000    0.8843000000000002    0.6781000000000004 # Be41
-  0.0000000000000000    0.3843000000000000    0.1780999999999998 # Be42
-  0.5000000000000000    0.8843000000000002    0.1780999999999998 # Be43
-  0.5000000000000000    0.3843000000000000    0.6781000000000004 # Be44
-  0.0000000000000000    0.1157000000000001    0.3219000000000002 # Be45
-  0.0000000000000000    0.6157000000000001    0.8219000000000003 # Be46
-  0.5000000000000000    0.1157000000000001    0.8219000000000003 # Be47
-  0.5000000000000000    0.6157000000000001    0.3219000000000002 # Be48
-  0.1157000000000001    0.1781000000000004    0.5000000000000000 # Be49
-  0.1157000000000001    0.6781000000000004    0.0000000000000000 # Be50
-  0.6157000000000001    0.1780999999999998    0.0000000000000000 # Be51
-  0.6157000000000001    0.6781000000000004    0.5000000000000000 # Be52
-  0.8843000000000002    0.8219000000000003    0.5000000000000000 # Be53
-  0.8843000000000002    0.3219000000000002    0.0000000000000000 # Be54
-  0.3843000000000000    0.8219000000000003    0.0000000000000000 # Be55
-  0.3843000000000000    0.3219000000000002    0.5000000000000000 # Be56
-  0.8843000000000002    0.1781000000000004    0.5000000000000000 # Be57
-  0.8843000000000002    0.6781000000000004    0.0000000000000000 # Be58
-  0.3843000000000000    0.1780999999999998    0.0000000000000000 # Be59
-  0.3843000000000000    0.6781000000000004    0.5000000000000000 # Be60
-  0.1157000000000001    0.8219000000000003    0.5000000000000000 # Be61
-  0.1157000000000001    0.3219000000000002    0.0000000000000000 # Be62
-  0.6157000000000001    0.8219000000000003    0.0000000000000000 # Be63
-  0.6157000000000001    0.3219000000000002    0.5000000000000000 # Be64
-  0.1157000000000001    0.0000000000000000    0.1780999999999998 # Be65
-  0.1157000000000001    0.5000000000000000    0.6781000000000004 # Be66
-  0.6157000000000001    0.0000000000000000    0.6781000000000004 # Be67
-  0.6157000000000001    0.5000000000000000    0.1780999999999998 # Be68
-  0.8843000000000002    0.0000000000000000    0.8219000000000003 # Be69
-  0.8843000000000002    0.5000000000000000    0.3219000000000002 # Be70
-  0.3843000000000000    0.0000000000000000    0.3219000000000002 # Be71
-  0.3843000000000000    0.5000000000000000    0.8219000000000003 # Be72
-  0.1780999999999998    0.1157000000000001    0.0000000000000000 # Be73
-  0.1781000000000004    0.6157000000000001    0.5000000000000000 # Be74
-  0.6781000000000004    0.1157000000000001    0.5000000000000000 # Be75
-  0.6781000000000004    0.6157000000000001    0.0000000000000000 # Be76
-  0.8219000000000003    0.8843000000000002    0.0000000000000000 # Be77
-  0.8219000000000003    0.3843000000000000    0.5000000000000000 # Be78
-  0.3219000000000002    0.8843000000000002    0.5000000000000000 # Be79
-  0.3219000000000002    0.3843000000000000    0.0000000000000000 # Be80
-  0.1157000000000001    0.0000000000000000    0.8219000000000003 # Be81
-  0.1157000000000001    0.5000000000000000    0.3219000000000002 # Be82
-  0.6157000000000001    0.0000000000000000    0.3219000000000002 # Be83
-  0.6157000000000001    0.5000000000000000    0.8219000000000003 # Be84
-  0.8843000000000002    0.0000000000000000    0.1780999999999998 # Be85
-  0.8843000000000002    0.5000000000000000    0.6781000000000004 # Be86
-  0.3843000000000000    0.0000000000000000    0.6781000000000004 # Be87
-  0.3843000000000000    0.5000000000000000    0.1780999999999998 # Be88
-  0.8219000000000003    0.1157000000000001    0.0000000000000000 # Be89
-  0.8219000000000003    0.6157000000000001    0.5000000000000000 # Be90
-  0.3219000000000002    0.1157000000000001    0.5000000000000000 # Be91
-  0.3219000000000002    0.6157000000000001    0.0000000000000000 # Be92
-  0.1780999999999998    0.8843000000000002    0.0000000000000000 # Be93
-  0.1780999999999998    0.3843000000000000    0.5000000000000000 # Be94
-  0.6781000000000004    0.8843000000000002    0.5000000000000000 # Be95
-  0.6781000000000004    0.3843000000000000    0.0000000000000000 # Be96
-  0.0000000000000000    0.1157000000000001    0.6781000000000004 # Be97
-  0.0000000000000000    0.6157000000000001    0.1780999999999998 # Be98
-  0.5000000000000000    0.1157000000000001    0.1780999999999998 # Be99
-  0.5000000000000000    0.6157000000000001    0.6781000000000004 # Be100
-  0.0000000000000000    0.8843000000000002    0.3219000000000002 # Be101
-  0.0000000000000000    0.3843000000000000    0.8219000000000003 # Be102
-  0.5000000000000000    0.8843000000000005    0.8219000000000003 # Be103
-  0.5000000000000000    0.3843000000000000    0.3219000000000002 # Be104
diff --git a/test/functional/python/data/cubic/POSCAR-227 b/test/functional/python/data/cubic/POSCAR-227
deleted file mode 100644
index 247d214da..000000000
--- a/test/functional/python/data/cubic/POSCAR-227
+++ /dev/null
@@ -1,167 +0,0 @@
-$cell vectors
-1.0
- 10.1299952334118579    0.0000000000000000    0.0000000000000000
-  0.0000000000000000   10.1299952334118579    0.0000000000000000
-  0.0000000000000000    0.0000000000000000   10.1299952334118579
- 32 16 112
-Direct
-  0.2609999999999999    0.2609999999999999    0.2609999999999999 # Ca1
-  0.2609999999999999    0.7610000000000002    0.7610000000000002 # Ca2
-  0.7610000000000002    0.2609999999999999    0.7610000000000002 # Ca3
-  0.7610000000000002    0.7610000000000002    0.2609999999999999 # Ca4
-  0.2390000000000003    0.2390000000000003    0.7390000000000001 # Ca5
-  0.7390000000000001    0.5110000000000003    0.5110000000000003 # Ca6
-  0.7390000000000007    1.0110000000000006    1.0110000000000001 # Ca7
-  0.2390000000000003    0.5110000000000003    1.0110000000000001 # Ca8
-  0.2390000000000003    1.0110000000000001    0.5110000000000003 # Ca9
-  0.2609999999999999    0.4890000000000002    0.4890000000000002 # Ca10
-  0.2609999999999999   -0.0110000000000000   -0.0110000000000000 # Ca11
-  0.7610000000000002    0.4890000000000002   -0.0110000000000000 # Ca12
-  0.7610000000000002   -0.0110000000000000    0.4890000000000002 # Ca13
-  1.0110000000000001    1.0110000000000001    0.7390000000000001 # Ca14
-  1.0110000000000001    0.5110000000000003    0.2389999999999998 # Ca15
-  0.5110000000000003    1.0110000000000001    0.2389999999999998 # Ca16
-  0.5110000000000003    0.5110000000000003    0.7390000000000001 # Ca17
-  0.5110000000000003    0.7390000000000001    0.5110000000000003 # Ca18
-  0.5110000000000003    0.2390000000000003    1.0110000000000001 # Ca19
-  1.0110000000000001    0.7390000000000001    1.0110000000000001 # Ca20
-  1.0110000000000001    0.2390000000000003    0.5110000000000003 # Ca21
-  0.4890000000000002    0.2609999999999999    0.4890000000000002 # Ca22
-  0.4890000000000002    0.7610000000000002   -0.0110000000000000 # Ca23
- -0.0110000000000000    0.2609999999999999   -0.0110000000000000 # Ca24
- -0.0110000000000000    0.7610000000000002    0.4890000000000002 # Ca25
-  0.4890000000000002    0.4890000000000002    0.2609999999999999 # Ca26
-  0.4890000000000002   -0.0110000000000000    0.7610000000000002 # Ca27
- -0.0110000000000000    0.4890000000000002    0.7610000000000002 # Ca28
- -0.0110000000000000   -0.0110000000000000    0.2609999999999999 # Ca29
-  0.7390000000000007    0.7390000000000001    0.7390000000000001 # Ca30
-  0.7390000000000001    0.2390000000000003    0.2389999999999998 # Ca31
-  0.2390000000000003    0.7390000000000001    0.2389999999999998 # Ca32
-  0.5000000000000003    0.5000000000000003    0.5000000000000003 # N1
-  0.0000000000000000    0.0000000000000000    0.5000000000000003 # N2
-  0.5000000000000003    0.7500000000000001    0.7500000000000001 # N3
-  0.5000000000000003    0.2499999999999998    0.2499999999999998 # N4
-  0.0000000000000000    0.7500000000000001    0.2499999999999998 # N5
-  0.0000000000000000    0.2500000000000003    0.7500000000000001 # N6
-  0.7500000000000001    0.5000000000000003    0.7500000000000001 # N7
-  0.7500000000000001    0.0000000000000000    0.2499999999999998 # N8
-  0.2499999999999998    0.5000000000000003    0.2499999999999998 # N9
-  0.2499999999999998    0.0000000000000000    0.7500000000000001 # N10
-  0.2499999999999998    0.2499999999999998    0.5000000000000003 # N11
-  0.2499999999999998    0.7500000000000001    0.0000000000000000 # N12
-  0.7500000000000001    0.2499999999999998    0.0000000000000000 # N13
-  0.7500000000000001    0.7500000000000001    0.5000000000000003 # N14
-  0.5000000000000003    0.0000000000000000    0.0000000000000000 # N15
-  0.0000000000000000    0.5000000000000003    0.0000000000000000 # N16
-  0.0000000000000000    0.0000000000000000    0.0000000000000000 # H1
-  0.0710000000000001    0.1789999999999998   -0.0930000000000001 # H2
-  0.5000000000000003    0.0000000000000000    0.5000000000000003 # H3
-  0.5000000000000003    0.5000000000000003    0.0000000000000000 # H4
-  0.9289999999999999    0.3210000000000000    0.5929999999999997 # H5
-  0.4290000000000002    0.8210000000000002    0.5929999999999997 # H6
-  0.4290000000000002    0.3210000000000005    1.0930000000000002 # H7
-  0.0000000000000000    0.2499999999999998    0.2499999999999998 # H8
-  0.8210000000000002    0.3210000000000000    0.1570000000000003 # H9
-  0.0000000000000000    0.7500000000000001    0.7500000000000001 # H10
-  0.8210000000000002    0.8210000000000002    0.6570000000000000 # H11
-  0.5000000000000003    0.2500000000000003    0.7500000000000001 # H12
-  0.3210000000000000    0.3210000000000000    0.6570000000000000 # H13
-  0.5000000000000003    0.7500000000000001    0.2499999999999998 # H14
-  0.3210000000000000    0.8210000000000002    0.1570000000000003 # H15
-  0.1790000000000003    0.6790000000000006    0.8430000000000002 # H16
-  0.1790000000000003    0.1790000000000003    0.3430000000000000 # H17
-  0.6789999999999999    0.6789999999999999    0.3430000000000000 # H18
-  0.6790000000000006    0.1790000000000003    0.8430000000000002 # H19
-  0.1789999999999998    0.0710000000000001   -0.0930000000000001 # H20
-  0.1790000000000003    0.5710000000000004    0.4070000000000001 # H21
-  0.6789999999999999    0.0710000000000001    0.4070000000000001 # H22
-  0.6789999999999999    0.5710000000000004   -0.0930000000000001 # H23
-  0.3210000000000005    0.4290000000000002    1.0930000000000002 # H24
-  0.2499999999999998    0.0000000000000000    0.2499999999999998 # H25
-  0.4290000000000002    0.9289999999999999    0.1570000000000003 # H26
-  0.2500000000000003    0.5000000000000003    0.7500000000000001 # H27
-  0.4290000000000002    0.4290000000000002    0.6570000000000000 # H28
-  0.7500000000000001    0.0000000000000000    0.7500000000000001 # H29
-  0.9289999999999999    0.9289999999999999    0.6570000000000000 # H30
-  0.7500000000000001    0.5000000000000003    0.2499999999999998 # H31
-  0.9289999999999999    0.4290000000000002    0.1570000000000003 # H32
-  0.5710000000000004    0.0710000000000001    0.8430000000000002 # H33
-  0.5710000000000004    0.5710000000000004    0.3430000000000000 # H34
-  0.0710000000000001    0.0710000000000001    0.3430000000000000 # H35
-  0.0710000000000001    0.5710000000000004    0.8430000000000002 # H36
-  0.3210000000000005    1.0930000000000002    0.4290000000000002 # H37
-  0.3210000000000000    0.5930000000000003    0.9289999999999999 # H38
-  0.8210000000000002    1.0930000000000006    0.9289999999999999 # H39
-  0.8210000000000002    0.5930000000000003    0.4290000000000002 # H40
-  0.6789999999999999   -0.0930000000000001    0.5710000000000004 # H41
-  0.6789999999999999    0.4070000000000001    0.0710000000000001 # H42
-  0.1789999999999998   -0.0930000000000001    0.0710000000000001 # H43
-  0.1790000000000003    0.4070000000000001    0.5710000000000004 # H44
-  0.3210000000000000    0.1570000000000003    0.8210000000000002 # H45
-  0.3210000000000000    0.6570000000000000    0.3210000000000000 # H46
-  0.8210000000000002    0.1570000000000003    0.3210000000000000 # H47
-  0.8210000000000002    0.6570000000000006    0.8210000000000002 # H48
-  0.6790000000000006    0.8430000000000002    0.1789999999999998 # H49
-  0.6789999999999999    0.3430000000000000    0.6789999999999999 # H50
-  0.1790000000000003    0.8430000000000002    0.6789999999999999 # H51
-  0.1790000000000003    0.3430000000000000    0.1789999999999998 # H52
-  0.1570000000000003    0.4290000000000002    0.9289999999999999 # H53
-  0.1570000000000003    0.9289999999999999    0.4290000000000002 # H54
-  0.6570000000000000    0.4290000000000002    0.4290000000000002 # H55
-  0.6570000000000006    0.9290000000000005    0.9289999999999999 # H56
-  0.8430000000000002    0.5710000000000004    0.0710000000000001 # H57
-  0.8430000000000002    0.0710000000000001    0.5710000000000004 # H58
-  0.3430000000000000    0.5710000000000004    0.5710000000000004 # H59
-  0.3430000000000000    0.0710000000000001    0.0710000000000001 # H60
-  1.0930000000000002    0.4290000000000002    0.3210000000000000 # H61
-  1.0930000000000002    0.9290000000000005    0.8210000000000002 # H62
-  0.5930000000000003    0.4290000000000002    0.8210000000000002 # H63
-  0.5930000000000003    0.9289999999999999    0.3210000000000000 # H64
- -0.0930000000000001    0.5710000000000004    0.6789999999999999 # H65
- -0.0930000000000001    0.0710000000000001    0.1789999999999998 # H66
-  0.4070000000000001    0.5710000000000004    0.1789999999999998 # H67
-  0.4070000000000001    0.0710000000000001    0.6789999999999999 # H68
-  0.0710000000000001    0.3430000000000000    0.0710000000000001 # H69
-  0.0710000000000001    0.8430000000000002    0.5710000000000004 # H70
-  0.5710000000000004    0.3430000000000000    0.5710000000000004 # H71
-  0.5710000000000004    0.8430000000000002    0.0710000000000001 # H72
-  0.9289999999999999    0.6570000000000006    0.9289999999999999 # H73
-  0.9289999999999999    0.1570000000000003    0.4290000000000002 # H74
-  0.4290000000000002    0.6570000000000006    0.4290000000000002 # H75
-  0.4290000000000002    0.1570000000000003    0.9289999999999999 # H76
- -0.0930000000000001    0.1789999999999998    0.0710000000000001 # H77
- -0.0930000000000001    0.6790000000000006    0.5710000000000004 # H78
-  0.4070000000000001    0.1790000000000003    0.5710000000000004 # H79
-  0.4070000000000001    0.6789999999999999    0.0710000000000001 # H80
-  1.0930000000000002    0.8210000000000002    0.9289999999999999 # H81
-  1.0930000000000002    0.3210000000000000    0.4290000000000002 # H82
-  0.5930000000000003    0.8210000000000002    0.4290000000000002 # H83
-  0.5930000000000003    0.3210000000000000    0.9289999999999999 # H84
-  0.0710000000000001   -0.0930000000000001    0.1789999999999998 # H85
-  0.0710000000000001    0.4070000000000001    0.6789999999999999 # H86
-  0.5710000000000004   -0.0930000000000001    0.6789999999999999 # H87
-  0.5710000000000004    0.4070000000000001    0.1789999999999998 # H88
-  0.9289999999999999    1.0930000000000006    0.8210000000000002 # H89
-  0.9289999999999999    0.5929999999999997    0.3210000000000000 # H90
-  0.4290000000000002    1.0930000000000002    0.3210000000000000 # H91
-  0.4290000000000002    0.5930000000000003    0.8210000000000002 # H92
-  0.3430000000000000    0.1790000000000003    0.1789999999999998 # H93
-  0.3430000000000000    0.6790000000000006    0.6789999999999999 # H94
-  0.8430000000000002    0.1790000000000003    0.6789999999999999 # H95
-  0.8430000000000002    0.6789999999999999    0.1789999999999998 # H96
-  0.6570000000000006    0.8210000000000002    0.8210000000000002 # H97
-  0.6570000000000000    0.3210000000000000    0.3210000000000000 # H98
-  0.1570000000000003    0.8210000000000002    0.3210000000000000 # H99
-  0.1570000000000003    0.3210000000000000    0.8210000000000002 # H100
-  0.9289999999999999    0.8210000000000002    1.0930000000000002 # H101
-  0.7500000000000001    0.7500000000000001    0.0000000000000000 # H102
-  0.5710000000000004    0.6789999999999999   -0.0930000000000001 # H103
-  0.7500000000000001    0.2499999999999998    0.5000000000000003 # H104
-  0.5710000000000004    0.1790000000000003    0.4070000000000001 # H105
-  0.2500000000000003    0.7500000000000001    0.5000000000000003 # H106
-  0.0710000000000001    0.6790000000000006    0.4070000000000001 # H107
-  0.2499999999999998    0.2499999999999998    0.0000000000000000 # H108
-  0.8210000000000002    0.9290000000000005    1.0930000000000002 # H109
-  0.0000000000000000    0.5000000000000003    0.5000000000000003 # H110
-  0.8210000000000002    0.4290000000000002    0.5929999999999997 # H111
-  0.3210000000000000    0.9289999999999999    0.5929999999999997 # H112
diff --git a/test/functional/python/data/cubic/POSCAR-227-2 b/test/functional/python/data/cubic/POSCAR-227-2
deleted file mode 100644
index 20aa1b67f..000000000
--- a/test/functional/python/data/cubic/POSCAR-227-2
+++ /dev/null
@@ -1,479 +0,0 @@
-$cell vectors
-1.0
- 23.2549890575511107    0.0000000000000000    0.0000000000000000
-  0.0000000000000000   23.2549890575511107    0.0000000000000000
-  0.0000000000000000    0.0000000000000000   23.2549890575511107
- 96 8 368
-Direct
-  0.0168000000000000    0.0168000000000000    0.1295000000000000 # Mo1
-  0.0168000000000000    0.5168000000000001    0.6295000000000001 # Mo2
-  0.5168000000000001    0.0168000000000000    0.6295000000000001 # Mo3
-  0.5168000000000001    0.5168000000000001    0.1295000000000000 # Mo4
-  0.9832000000000002    0.9832000000000003    0.8705000000000001 # Mo5
-  0.9832000000000002    0.4832000000000001    0.3705000000000001 # Mo6
-  0.4832000000000001    0.9832000000000002    0.3705000000000001 # Mo7
-  0.4832000000000001    0.4832000000000001    0.8705000000000001 # Mo8
-  0.9832000000000002    0.2668000000000000    0.3795000000000002 # Mo9
-  0.9832000000000002    0.7668000000000004    0.8795000000000001 # Mo10
-  0.4832000000000001    0.2668000000000001    0.8795000000000001 # Mo11
-  0.4832000000000001    0.7668000000000004    0.3795000000000002 # Mo12
-  0.0168000000000000    0.7332000000000001    0.6205000000000002 # Mo13
-  0.0168000000000000    0.2332000000000001    0.1204999999999999 # Mo14
-  0.5168000000000001    0.7332000000000001    0.1204999999999999 # Mo15
-  0.5168000000000001    0.2332000000000001    0.6205000000000002 # Mo16
-  0.2332000000000001    0.2332000000000001    0.1295000000000000 # Mo17
-  0.2332000000000001    0.7332000000000001    0.6295000000000001 # Mo18
-  0.7332000000000001    0.2332000000000001    0.6295000000000001 # Mo19
-  0.7332000000000001    0.7332000000000001    0.1295000000000000 # Mo20
-  0.7668000000000004    0.7668000000000004    0.8705000000000001 # Mo21
-  0.7668000000000004    0.2668000000000000    0.3705000000000001 # Mo22
-  0.2668000000000001    0.7668000000000004    0.3705000000000001 # Mo23
-  0.2668000000000000    0.2668000000000001    0.8705000000000001 # Mo24
-  0.2668000000000001    0.9832000000000002    0.3795000000000002 # Mo25
-  0.2668000000000001    0.4832000000000001    0.8795000000000001 # Mo26
-  0.7668000000000004    0.9832000000000003    0.8795000000000001 # Mo27
-  0.7668000000000004    0.4832000000000001    0.3795000000000002 # Mo28
-  0.7332000000000001    0.0168000000000000    0.6205000000000002 # Mo29
-  0.7332000000000001    0.5168000000000001    0.1204999999999999 # Mo30
-  0.2332000000000001    0.0168000000000000    0.1204999999999999 # Mo31
-  0.2332000000000001    0.5168000000000001    0.6205000000000002 # Mo32
-  0.2668000000000000    0.8705000000000001    0.2668000000000000 # Mo33
-  0.2668000000000001    0.3705000000000001    0.7668000000000004 # Mo34
-  0.7668000000000004    0.8705000000000005    0.7668000000000004 # Mo35
-  0.7668000000000004    0.3705000000000001    0.2668000000000000 # Mo36
-  0.7332000000000001    0.1295000000000000    0.7332000000000001 # Mo37
-  0.7332000000000001    0.6295000000000001    0.2332000000000001 # Mo38
-  0.2332000000000001    0.1295000000000000    0.2332000000000001 # Mo39
-  0.2332000000000001    0.6295000000000001    0.7332000000000001 # Mo40
-  0.2668000000000001    0.3795000000000002    0.9832000000000002 # Mo41
-  0.2668000000000001    0.8795000000000001    0.4832000000000001 # Mo42
-  0.7668000000000004    0.3795000000000002    0.4832000000000001 # Mo43
-  0.7668000000000004    0.8795000000000001    0.9832000000000002 # Mo44
-  0.7332000000000001    0.6205000000000002    0.0168000000000000 # Mo45
-  0.7332000000000001    0.1205000000000001    0.5168000000000001 # Mo46
-  0.2332000000000001    0.6205000000000002    0.5168000000000001 # Mo47
-  0.2332000000000001    0.1204999999999999    0.0168000000000000 # Mo48
-  0.3795000000000002    0.2668000000000001    0.9832000000000002 # Mo49
-  0.3795000000000002    0.7668000000000004    0.4832000000000001 # Mo50
-  0.8795000000000001    0.2668000000000000    0.4832000000000001 # Mo51
-  0.8795000000000001    0.7668000000000004    0.9832000000000002 # Mo52
-  0.6205000000000002    0.7332000000000001    0.0168000000000000 # Mo53
-  0.6205000000000002    0.2332000000000001    0.5168000000000001 # Mo54
-  0.1205000000000001    0.7332000000000001    0.5168000000000001 # Mo55
-  0.1205000000000001    0.2332000000000001    0.0168000000000000 # Mo56
-  0.8705000000000001    0.2668000000000000    0.2668000000000000 # Mo57
-  0.8705000000000001    0.7668000000000004    0.7668000000000004 # Mo58
-  0.3705000000000001    0.2668000000000001    0.7668000000000004 # Mo59
-  0.3705000000000001    0.7668000000000004    0.2668000000000000 # Mo60
-  0.1295000000000000    0.7332000000000003    0.7332000000000001 # Mo61
-  0.1295000000000000    0.2332000000000001    0.2332000000000001 # Mo62
-  0.6295000000000001    0.7332000000000001    0.2332000000000001 # Mo63
-  0.6295000000000001    0.2332000000000001    0.7332000000000001 # Mo64
-  0.1295000000000000    0.0168000000000000    0.0168000000000000 # Mo65
-  0.1295000000000000    0.5168000000000001    0.5168000000000004 # Mo66
-  0.6295000000000001    0.0168000000000000    0.5168000000000004 # Mo67
-  0.6295000000000001    0.5168000000000001    0.0168000000000000 # Mo68
-  0.8705000000000001    0.9832000000000003    0.9832000000000002 # Mo69
-  0.8705000000000001    0.4832000000000001    0.4832000000000001 # Mo70
-  0.3705000000000001    0.9832000000000002    0.4832000000000001 # Mo71
-  0.3705000000000001    0.4832000000000001    0.9832000000000002 # Mo72
-  0.0168000000000000    0.1295000000000000    0.0168000000000000 # Mo73
-  0.0168000000000000    0.6295000000000001    0.5168000000000004 # Mo74
-  0.5168000000000001    0.1295000000000000    0.5168000000000004 # Mo75
-  0.5168000000000001    0.6295000000000001    0.0168000000000000 # Mo76
-  0.9832000000000002    0.8705000000000005    0.9832000000000002 # Mo77
-  0.9832000000000002    0.3705000000000001    0.4832000000000001 # Mo78
-  0.4832000000000001    0.8705000000000001    0.4832000000000001 # Mo79
-  0.4832000000000001    0.3705000000000001    0.9832000000000002 # Mo80
-  0.1205000000000001    0.0168000000000000    0.2332000000000001 # Mo81
-  0.1205000000000001    0.5168000000000001    0.7332000000000001 # Mo82
-  0.6205000000000002    0.0168000000000000    0.7332000000000001 # Mo83
-  0.6205000000000002    0.5168000000000001    0.2332000000000001 # Mo84
-  0.8795000000000001    0.9832000000000003    0.7668000000000004 # Mo85
-  0.8795000000000001    0.4832000000000001    0.2668000000000000 # Mo86
-  0.3795000000000002    0.9832000000000002    0.2668000000000000 # Mo87
-  0.3795000000000002    0.4832000000000001    0.7668000000000004 # Mo88
-  0.0168000000000000    0.1205000000000001    0.2332000000000001 # Mo89
-  0.0168000000000000    0.6205000000000002    0.7332000000000001 # Mo90
-  0.5168000000000001    0.1205000000000001    0.7332000000000001 # Mo91
-  0.5168000000000001    0.6205000000000002    0.2332000000000001 # Mo92
-  0.9832000000000002    0.8795000000000001    0.7668000000000004 # Mo93
-  0.9832000000000002    0.3795000000000002    0.2668000000000000 # Mo94
-  0.4832000000000001    0.8795000000000001    0.2668000000000000 # Mo95
-  0.4832000000000001    0.3795000000000002    0.7668000000000004 # Mo96
-  0.1250000000000001    0.1250000000000001    0.1250000000000001 # P1
-  0.1250000000000001    0.6250000000000001    0.6250000000000001 # P2
-  0.6250000000000001    0.1250000000000001    0.6250000000000001 # P3
-  0.6250000000000001    0.6250000000000001    0.1250000000000001 # P4
-  0.8750000000000000    0.8750000000000003    0.8750000000000000 # P5
-  0.8750000000000000    0.3750000000000003    0.3750000000000001 # P6
-  0.3750000000000003    0.8750000000000000    0.3750000000000001 # P7
-  0.3750000000000003    0.3750000000000003    0.8750000000000000 # P8
-  0.1738000000000001    0.1738000000000001   -0.0020000000000001 # O1
-  0.0617000000000001    0.0617000000000001    0.2691000000000000 # O2
-  0.2843000000000000    0.2843000000000000    0.1180000000000001 # O3
-  0.1622000000000001    0.1622000000000001    0.1622000000000000 # O4
-  0.1250000000000001    0.1250000000000001    0.8750000000000000 # O5
-  0.1738000000000001    0.6738000000000002    0.4979999999999999 # O6
-  0.0617000000000001    0.5617000000000002    0.7691000000000002 # O7
-  0.2843000000000002    0.7843000000000000    0.6180000000000001 # O8
-  0.1622000000000001    0.6622000000000002    0.6622000000000000 # O9
-  0.1250000000000001    0.6250000000000001    0.3750000000000001 # O10
-  0.6738000000000000    0.1738000000000001    0.4979999999999999 # O11
-  0.5617000000000002    0.0617000000000001    0.7691000000000002 # O12
-  0.7843000000000000    0.2843000000000002    0.6180000000000001 # O13
-  0.6622000000000002    0.1622000000000001    0.6622000000000000 # O14
-  0.6250000000000001    0.1250000000000001    0.3750000000000001 # O15
-  0.6738000000000002    0.6738000000000000   -0.0020000000000001 # O16
-  0.5617000000000002    0.5617000000000002    0.2691000000000000 # O17
-  0.7843000000000000    0.7843000000000000    0.1180000000000001 # O18
-  0.6622000000000002    0.6622000000000000    0.1622000000000000 # O19
-  0.6250000000000003    0.6250000000000001    0.8750000000000000 # O20
-  0.8262000000000000    0.8262000000000004    1.0020000000000002 # O21
-  0.9383000000000004    0.9383000000000004    0.7309000000000001 # O22
-  0.7157000000000001    0.7157000000000003    0.8820000000000001 # O23
-  0.8377999999999999    0.8378000000000002    0.8377999999999999 # O24
-  0.8750000000000000    0.8750000000000000    0.1250000000000001 # O25
-  0.8262000000000000    0.3262000000000002    0.5020000000000002 # O26
-  0.9383000000000004    0.4383000000000000    0.2309000000000000 # O27
-  0.7157000000000001    0.2157000000000001    0.3820000000000000 # O28
-  0.8377999999999999    0.3378000000000002    0.3378000000000002 # O29
-  0.8750000000000000    0.3750000000000003    0.6250000000000001 # O30
-  0.3262000000000002    0.8262000000000000    0.5020000000000002 # O31
-  0.4383000000000002    0.9383000000000004    0.2309000000000000 # O32
-  0.2157000000000001    0.7157000000000001    0.3820000000000000 # O33
-  0.3378000000000002    0.8377999999999999    0.3378000000000002 # O34
-  0.3750000000000003    0.8750000000000000    0.6250000000000001 # O35
-  0.3262000000000002    0.3262000000000002    1.0020000000000002 # O36
-  0.4383000000000002    0.4383000000000002    0.7309000000000001 # O37
-  0.2157000000000001    0.2157000000000001    0.8820000000000001 # O38
-  0.3378000000000002    0.3378000000000002    0.8377999999999999 # O39
-  0.3750000000000001    0.3750000000000001    0.1250000000000001 # O40
-  0.8262000000000000    0.4238000000000001    0.2480000000000001 # O41
-  0.9383000000000004    0.3117000000000000    0.5191000000000002 # O42
-  0.7157000000000001    0.5343000000000001    0.3680000000000000 # O43
-  0.8377999999999999    0.4122000000000001    0.4122000000000001 # O44
-  0.8750000000000000    0.3750000000000001    0.1250000000000001 # O45
-  0.8262000000000000    0.9238000000000003    0.7480000000000001 # O46
-  0.9383000000000004    0.8117000000000003    1.0191000000000001 # O47
-  0.7157000000000001    1.0343000000000002    0.8679999999999999 # O48
-  0.8377999999999999    0.9122000000000003    0.9122000000000003 # O49
-  0.8750000000000000    0.8750000000000000    0.6250000000000001 # O50
-  0.3262000000000002    0.4238000000000002    0.7480000000000001 # O51
-  0.4383000000000002    0.3117000000000000    1.0191000000000001 # O52
-  0.2157000000000001    0.5343000000000001    0.8679999999999999 # O53
-  0.3378000000000002    0.4122000000000001    0.9122000000000003 # O54
-  0.3750000000000003    0.3750000000000003    0.6250000000000001 # O55
-  0.3262000000000002    0.9237999999999998    0.2480000000000001 # O56
-  0.4383000000000002    0.8117000000000000    0.5191000000000002 # O57
-  0.2157000000000001    1.0343000000000002    0.3680000000000000 # O58
-  0.3378000000000002    0.9122000000000003    0.4122000000000001 # O59
-  0.3750000000000003    0.8750000000000000    0.1250000000000001 # O60
-  0.1738000000000001    0.5762000000000000    0.7520000000000001 # O61
-  0.0617000000000001    0.6883000000000001    0.4808999999999999 # O62
-  0.2843000000000002    0.4657000000000003    0.6320000000000001 # O63
-  0.1622000000000001    0.5878000000000002    0.5878000000000000 # O64
-  0.1250000000000001    0.6250000000000001    0.8750000000000000 # O65
-  0.1738000000000001    0.0762000000000001    0.2520000000000000 # O66
-  0.0617000000000001    0.1883000000000001   -0.0190999999999999 # O67
-  0.2843000000000000   -0.0343000000000000    0.1320000000000001 # O68
-  0.1622000000000000    0.0878000000000000    0.0878000000000000 # O69
-  0.1250000000000001    0.1250000000000001    0.3750000000000001 # O70
-  0.6738000000000000    0.5762000000000000    0.2520000000000000 # O71
-  0.5617000000000002    0.6883000000000001   -0.0190999999999999 # O72
-  0.7843000000000000    0.4657000000000000    0.1320000000000001 # O73
-  0.6622000000000000    0.5878000000000000    0.0878000000000000 # O74
-  0.6250000000000001    0.6250000000000001    0.3750000000000001 # O75
-  0.6738000000000002    0.0762000000000001    0.7520000000000001 # O76
-  0.5617000000000002    0.1883000000000001    0.4808999999999999 # O77
-  0.7843000000000000   -0.0342999999999998    0.6320000000000001 # O78
-  0.6622000000000000    0.0878000000000000    0.5878000000000000 # O79
-  0.6250000000000001    0.1250000000000001    0.8750000000000000 # O80
-  0.0762000000000001    0.0762000000000001   -0.0020000000000001 # O81
-  0.1883000000000001    0.1883000000000001    0.2691000000000000 # O82
- -0.0343000000000000   -0.0343000000000000    0.1180000000000001 # O83
-  0.0878000000000000    0.0878000000000000    0.1622000000000000 # O84
-  0.0762000000000001    0.5762000000000000    0.4980000000000001 # O85
-  0.1883000000000001    0.6883000000000005    0.7691000000000002 # O86
- -0.0343000000000000    0.4657000000000003    0.6180000000000001 # O87
-  0.0878000000000000    0.5878000000000002    0.6622000000000000 # O88
-  0.5762000000000000    0.0762000000000001    0.4980000000000001 # O89
-  0.6883000000000001    0.1883000000000001    0.7691000000000002 # O90
-  0.4657000000000000   -0.0343000000000000    0.6180000000000001 # O91
-  0.5878000000000002    0.0878000000000000    0.6622000000000000 # O92
-  0.5762000000000000    0.5762000000000000   -0.0020000000000001 # O93
-  0.6883000000000001    0.6883000000000001    0.2691000000000000 # O94
-  0.4657000000000000    0.4657000000000000    0.1180000000000001 # O95
-  0.5878000000000000    0.5878000000000000    0.1622000000000000 # O96
-  0.9237999999999998    0.9238000000000003    1.0020000000000002 # O97
-  0.8117000000000000    0.8117000000000003    0.7309000000000001 # O98
-  1.0343000000000002    1.0343000000000002    0.8820000000000001 # O99
-  0.9122000000000003    0.9122000000000003    0.8377999999999999 # O100
-  0.9237999999999998    0.4238000000000002    0.5020000000000002 # O101
-  0.8117000000000000    0.3117000000000000    0.2309000000000000 # O102
-  1.0343000000000002    0.5343000000000001    0.3820000000000000 # O103
-  0.9122000000000003    0.4122000000000001    0.3378000000000002 # O104
-  0.4238000000000002    0.9237999999999998    0.5020000000000002 # O105
-  0.3117000000000000    0.8117000000000000    0.2309000000000000 # O106
-  0.5343000000000001    1.0343000000000002    0.3820000000000000 # O107
-  0.4122000000000001    0.9122000000000003    0.3378000000000002 # O108
-  0.4238000000000002    0.4238000000000002    1.0020000000000002 # O109
-  0.3117000000000000    0.3117000000000000    0.7309000000000001 # O110
-  0.5343000000000001    0.5343000000000001    0.8820000000000001 # O111
-  0.4122000000000001    0.4122000000000001    0.8377999999999999 # O112
-  0.4238000000000002    0.8262000000000000    0.2480000000000001 # O113
-  0.3117000000000000    0.9383000000000004    0.5191000000000002 # O114
-  0.5343000000000001    0.7157000000000001    0.3680000000000000 # O115
-  0.4122000000000001    0.8377999999999999    0.4122000000000001 # O116
-  0.4238000000000002    0.3262000000000002    0.7480000000000001 # O117
-  0.3117000000000000    0.4383000000000002    1.0191000000000001 # O118
-  0.5343000000000001    0.2157000000000001    0.8679999999999999 # O119
-  0.4122000000000001    0.3378000000000002    0.9122000000000003 # O120
-  0.9237999999999998    0.8262000000000004    0.7480000000000001 # O121
-  0.8117000000000000    0.9383000000000004    1.0191000000000001 # O122
-  1.0343000000000002    0.7157000000000003    0.8679999999999999 # O123
-  0.9122000000000003    0.8378000000000002    0.9122000000000003 # O124
-  0.9237999999999998    0.3262000000000002    0.2480000000000001 # O125
-  0.8117000000000000    0.4383000000000002    0.5191000000000002 # O126
-  1.0343000000000002    0.2157000000000001    0.3680000000000000 # O127
-  0.9122000000000003    0.3378000000000002    0.4122000000000001 # O128
-  0.5762000000000000    0.1738000000000001    0.7520000000000001 # O129
-  0.6883000000000001    0.0617000000000001    0.4808999999999999 # O130
-  0.4657000000000003    0.2843000000000002    0.6320000000000001 # O131
-  0.5878000000000000    0.1622000000000001    0.5878000000000000 # O132
-  0.5762000000000000    0.6738000000000000    0.2520000000000000 # O133
-  0.6883000000000001    0.5617000000000002   -0.0190999999999999 # O134
-  0.4657000000000003    0.7843000000000000    0.1320000000000001 # O135
-  0.5878000000000002    0.6622000000000000    0.0878000000000000 # O136
-  0.0762000000000001    0.1738000000000001    0.2520000000000000 # O137
-  0.1883000000000001    0.0617000000000001   -0.0190999999999999 # O138
- -0.0343000000000000    0.2843000000000000    0.1320000000000001 # O139
-  0.0878000000000000    0.1622000000000001    0.0878000000000000 # O140
-  0.0762000000000001    0.6738000000000002    0.7520000000000001 # O141
-  0.1883000000000001    0.5617000000000002    0.4808999999999999 # O142
- -0.0342999999999998    0.7843000000000000    0.6320000000000001 # O143
-  0.0878000000000000    0.6622000000000002    0.5878000000000000 # O144
-  0.4238000000000002    1.0020000000000002    0.4238000000000001 # O145
-  0.3117000000000000    0.7309000000000001    0.3117000000000000 # O146
-  0.5343000000000001    0.8820000000000001    0.5343000000000001 # O147
-  0.3750000000000001    0.1250000000000001    0.3750000000000001 # O148
-  0.4238000000000002    0.5020000000000002    0.9237999999999998 # O149
-  0.3117000000000000    0.2309000000000000    0.8117000000000000 # O150
-  0.5343000000000001    0.3820000000000003    1.0343000000000002 # O151
-  0.3750000000000003    0.6250000000000001    0.8750000000000000 # O152
-  0.9237999999999998    1.0020000000000004    0.9237999999999998 # O153
-  0.8117000000000000    0.7309000000000001    0.8117000000000000 # O154
-  1.0343000000000002    0.8820000000000002    1.0343000000000002 # O155
-  0.8750000000000000    0.1250000000000001    0.8750000000000000 # O156
-  0.9237999999999998    0.5020000000000002    0.4238000000000001 # O157
-  0.8117000000000000    0.2309000000000000    0.3117000000000000 # O158
-  1.0343000000000002    0.3820000000000003    0.5343000000000001 # O159
-  0.8750000000000000    0.6250000000000001    0.3750000000000001 # O160
-  0.5762000000000000   -0.0019999999999999    0.5762000000000000 # O161
-  0.6883000000000001    0.2691000000000000    0.6883000000000001 # O162
-  0.4657000000000000    0.1180000000000001    0.4657000000000003 # O163
-  0.6250000000000003    0.8750000000000000    0.6250000000000001 # O164
-  0.5762000000000000    0.4979999999999999    0.0762000000000001 # O165
-  0.6883000000000001    0.7691000000000002    0.1883000000000001 # O166
-  0.4657000000000000    0.6180000000000001   -0.0343000000000000 # O167
-  0.6250000000000001    0.3750000000000001    0.1250000000000001 # O168
-  0.0762000000000001   -0.0020000000000001    0.0762000000000001 # O169
-  0.1883000000000001    0.2691000000000000    0.1883000000000001 # O170
- -0.0343000000000000    0.1180000000000001   -0.0343000000000000 # O171
-  0.1250000000000001    0.8750000000000000    0.1250000000000001 # O172
-  0.0762000000000001    0.4980000000000001    0.5762000000000000 # O173
-  0.1883000000000001    0.7691000000000003    0.6883000000000001 # O174
- -0.0343000000000000    0.6180000000000001    0.4657000000000003 # O175
-  0.1250000000000001    0.3750000000000003    0.6250000000000001 # O176
-  0.4238000000000002    0.2480000000000001    0.8262000000000000 # O177
-  0.3117000000000000    0.5191000000000002    0.9383000000000004 # O178
-  0.5343000000000001    0.3680000000000003    0.7157000000000001 # O179
-  0.3750000000000003    0.1250000000000001    0.8750000000000000 # O180
-  0.4238000000000002    0.7480000000000001    0.3262000000000000 # O181
-  0.3117000000000000    1.0191000000000001    0.4383000000000000 # O182
-  0.5343000000000001    0.8679999999999999    0.2157000000000001 # O183
-  0.3750000000000003    0.6250000000000001    0.3750000000000001 # O184
-  0.9237999999999998    0.2480000000000001    0.3262000000000000 # O185
-  0.8117000000000000    0.5191000000000002    0.4383000000000000 # O186
-  1.0343000000000002    0.3680000000000000    0.2157000000000001 # O187
-  0.8750000000000000    0.1250000000000001    0.3750000000000001 # O188
-  0.9237999999999998    0.7480000000000003    0.8262000000000000 # O189
-  0.8117000000000000    1.0191000000000003    0.9383000000000004 # O190
-  1.0343000000000002    0.8680000000000003    0.7157000000000001 # O191
-  0.8750000000000000    0.6250000000000001    0.8750000000000000 # O192
-  0.5762000000000000    0.7520000000000001    0.1738000000000001 # O193
-  0.6883000000000001    0.4808999999999999    0.0617000000000001 # O194
-  0.4657000000000003    0.6320000000000001    0.2843000000000000 # O195
-  0.6250000000000001    0.8750000000000000    0.1250000000000001 # O196
-  0.5762000000000000    0.2520000000000000    0.6738000000000000 # O197
-  0.6883000000000001   -0.0190999999999999    0.5617000000000002 # O198
-  0.4657000000000003    0.1320000000000001    0.7843000000000000 # O199
-  0.6250000000000001    0.3750000000000003    0.6250000000000001 # O200
-  0.0762000000000001    0.7520000000000001    0.6738000000000000 # O201
-  0.1883000000000001    0.4809000000000002    0.5617000000000002 # O202
- -0.0342999999999998    0.6320000000000001    0.7843000000000000 # O203
-  0.1250000000000001    0.8750000000000000    0.6250000000000001 # O204
-  0.0762000000000001    0.2520000000000000    0.1738000000000001 # O205
-  0.1883000000000001   -0.0190999999999999    0.0617000000000001 # O206
- -0.0343000000000000    0.1320000000000001    0.2843000000000000 # O207
-  0.1250000000000001    0.3750000000000001    0.1250000000000001 # O208
-  0.2480000000000001    0.4238000000000002    0.8262000000000000 # O209
-  0.5191000000000002    0.3117000000000000    0.9383000000000004 # O210
-  0.3680000000000003    0.5343000000000001    0.7157000000000001 # O211
-  0.1250000000000001    0.3750000000000003    0.8750000000000000 # O212
-  0.2480000000000001    0.9237999999999998    0.3262000000000000 # O213
-  0.5191000000000002    0.8117000000000000    0.4383000000000000 # O214
-  0.3680000000000003    1.0343000000000002    0.2157000000000001 # O215
-  0.1250000000000001    0.8750000000000000    0.3750000000000001 # O216
-  0.7480000000000001    0.4238000000000001    0.3262000000000000 # O217
-  1.0191000000000001    0.3117000000000000    0.4383000000000000 # O218
-  0.8679999999999999    0.5343000000000001    0.2157000000000001 # O219
-  0.6250000000000001    0.3750000000000003    0.3750000000000001 # O220
-  0.7480000000000001    0.9238000000000003    0.8262000000000000 # O221
-  1.0191000000000001    0.8117000000000003    0.9383000000000004 # O222
-  0.8679999999999999    1.0343000000000002    0.7157000000000001 # O223
-  0.6250000000000003    0.8750000000000003    0.8750000000000000 # O224
-  0.7520000000000001    0.5762000000000000    0.1738000000000001 # O225
-  0.4809000000000002    0.6883000000000001    0.0617000000000001 # O226
-  0.6320000000000001    0.4657000000000000    0.2843000000000000 # O227
-  0.8750000000000000    0.6250000000000001    0.1250000000000001 # O228
-  0.7520000000000001    0.0762000000000001    0.6738000000000000 # O229
-  0.4808999999999999    0.1883000000000001    0.5617000000000002 # O230
-  0.6320000000000001   -0.0342999999999998    0.7843000000000000 # O231
-  0.8750000000000000    0.1250000000000001    0.6250000000000001 # O232
-  0.2520000000000000    0.5762000000000000    0.6738000000000000 # O233
- -0.0190999999999999    0.6883000000000001    0.5617000000000002 # O234
-  0.1320000000000001    0.4657000000000003    0.7843000000000000 # O235
-  0.3750000000000003    0.6250000000000001    0.6250000000000001 # O236
-  0.2520000000000000    0.0762000000000001    0.1738000000000001 # O237
- -0.0190999999999999    0.1883000000000001    0.0617000000000001 # O238
-  0.1320000000000001   -0.0343000000000000    0.2843000000000000 # O239
-  0.3750000000000001    0.1250000000000001    0.1250000000000001 # O240
-  1.0020000000000002    0.4238000000000002    0.4238000000000001 # O241
-  0.7309000000000001    0.3117000000000000    0.3117000000000000 # O242
-  0.8820000000000001    0.5343000000000001    0.5343000000000001 # O243
-  0.1250000000000001    0.3750000000000003    0.3750000000000001 # O244
-  1.0020000000000002    0.9238000000000003    0.9237999999999998 # O245
-  0.7309000000000001    0.8117000000000003    0.8117000000000000 # O246
-  0.8820000000000001    1.0343000000000002    1.0343000000000002 # O247
-  0.1250000000000001    0.8750000000000003    0.8750000000000000 # O248
-  0.5020000000000002    0.4238000000000002    0.9237999999999998 # O249
-  0.2309000000000000    0.3117000000000000    0.8117000000000000 # O250
-  0.3820000000000003    0.5343000000000001    1.0343000000000002 # O251
-  0.6250000000000001    0.3750000000000003    0.8750000000000000 # O252
-  0.5020000000000002    0.9237999999999998    0.4238000000000001 # O253
-  0.2309000000000000    0.8117000000000000    0.3117000000000000 # O254
-  0.3820000000000003    1.0343000000000002    0.5343000000000001 # O255
-  0.6250000000000001    0.8750000000000000    0.3750000000000001 # O256
- -0.0019999999999999    0.5762000000000000    0.5762000000000000 # O257
-  0.2691000000000000    0.6883000000000005    0.6883000000000001 # O258
-  0.1180000000000001    0.4657000000000003    0.4657000000000003 # O259
-  0.8750000000000000    0.6250000000000001    0.6250000000000001 # O260
- -0.0020000000000001    0.0762000000000001    0.0762000000000001 # O261
-  0.2691000000000000    0.1883000000000001    0.1883000000000001 # O262
-  0.1180000000000001   -0.0343000000000000   -0.0343000000000000 # O263
-  0.8750000000000000    0.1250000000000001    0.1250000000000001 # O264
-  0.4979999999999999    0.5762000000000000    0.0762000000000001 # O265
-  0.7691000000000002    0.6883000000000001    0.1883000000000001 # O266
-  0.6180000000000001    0.4657000000000000   -0.0343000000000000 # O267
-  0.3750000000000003    0.6250000000000001    0.1250000000000001 # O268
-  0.4979999999999999    0.0762000000000001    0.5762000000000000 # O269
-  0.7691000000000002    0.1883000000000001    0.6883000000000001 # O270
-  0.6180000000000001   -0.0343000000000000    0.4657000000000003 # O271
-  0.3750000000000003    0.1250000000000001    0.6250000000000001 # O272
- -0.0019999999999999    0.1738000000000001    0.1738000000000001 # O273
-  0.2691000000000000    0.0617000000000001    0.0617000000000001 # O274
-  0.1180000000000001    0.2843000000000002    0.2843000000000000 # O275
- -0.0019999999999999    0.6738000000000002    0.6738000000000000 # O276
-  0.2691000000000000    0.5617000000000002    0.5617000000000002 # O277
-  0.1180000000000001    0.7843000000000003    0.7843000000000000 # O278
-  0.4980000000000001    0.1738000000000001    0.6738000000000000 # O279
-  0.7691000000000002    0.0617000000000001    0.5617000000000002 # O280
-  0.6180000000000001    0.2843000000000002    0.7843000000000000 # O281
-  0.4980000000000001    0.6738000000000000    0.1738000000000001 # O282
-  0.7691000000000002    0.5617000000000002    0.0617000000000001 # O283
-  0.6180000000000001    0.7843000000000000    0.2843000000000000 # O284
-  1.0020000000000002    0.8262000000000004    0.8262000000000000 # O285
-  0.7309000000000001    0.9383000000000004    0.9383000000000004 # O286
-  0.8820000000000001    0.7157000000000003    0.7157000000000001 # O287
-  1.0020000000000002    0.3262000000000002    0.3262000000000000 # O288
-  0.7309000000000001    0.4383000000000002    0.4383000000000000 # O289
-  0.8820000000000001    0.2157000000000001    0.2157000000000001 # O290
-  0.5020000000000002    0.8262000000000000    0.3262000000000000 # O291
-  0.2309000000000003    0.9383000000000004    0.4383000000000000 # O292
-  0.3820000000000003    0.7157000000000001    0.2157000000000001 # O293
-  0.5020000000000002    0.3262000000000002    0.8262000000000000 # O294
-  0.2309000000000003    0.4383000000000002    0.9383000000000004 # O295
-  0.3820000000000003    0.2157000000000001    0.7157000000000001 # O296
-  0.1738000000000001   -0.0019999999999999    0.1738000000000001 # O297
-  0.0617000000000001    0.2691000000000000    0.0617000000000001 # O298
-  0.2843000000000000    0.1180000000000001    0.2843000000000000 # O299
-  0.1738000000000001    0.4980000000000001    0.6738000000000000 # O300
-  0.0617000000000001    0.7691000000000002    0.5617000000000002 # O301
-  0.2843000000000002    0.6180000000000001    0.7843000000000000 # O302
-  0.6738000000000002   -0.0019999999999999    0.6738000000000000 # O303
-  0.5617000000000002    0.2691000000000000    0.5617000000000002 # O304
-  0.7843000000000000    0.1180000000000001    0.7843000000000000 # O305
-  0.6738000000000000    0.4979999999999999    0.1738000000000001 # O306
-  0.5617000000000002    0.7691000000000002    0.0617000000000001 # O307
-  0.7843000000000000    0.6180000000000001    0.2843000000000000 # O308
-  0.8262000000000000    1.0020000000000004    0.8262000000000000 # O309
-  0.9383000000000004    0.7309000000000001    0.9383000000000004 # O310
-  0.7157000000000001    0.8820000000000002    0.7157000000000001 # O311
-  0.8262000000000000    0.5020000000000002    0.3262000000000000 # O312
-  0.9383000000000004    0.2309000000000000    0.4383000000000000 # O313
-  0.7157000000000001    0.3820000000000000    0.2157000000000001 # O314
-  0.3262000000000002    1.0020000000000002    0.3262000000000000 # O315
-  0.4383000000000002    0.7309000000000001    0.4383000000000000 # O316
-  0.2157000000000001    0.8820000000000001    0.2157000000000001 # O317
-  0.3262000000000002    0.5020000000000002    0.8262000000000000 # O318
-  0.4383000000000002    0.2309000000000003    0.9383000000000004 # O319
-  0.2157000000000001    0.3820000000000003    0.7157000000000001 # O320
-  0.2520000000000000    0.1738000000000001    0.0762000000000001 # O321
- -0.0190999999999999    0.0617000000000001    0.1883000000000001 # O322
-  0.1320000000000001    0.2843000000000000   -0.0343000000000000 # O323
-  0.2520000000000000    0.6738000000000002    0.5762000000000000 # O324
- -0.0190999999999999    0.5617000000000002    0.6883000000000001 # O325
-  0.1320000000000001    0.7843000000000000    0.4657000000000000 # O326
-  0.7520000000000001    0.1738000000000001    0.5762000000000000 # O327
-  0.4809000000000002    0.0617000000000001    0.6883000000000001 # O328
-  0.6320000000000001    0.2843000000000002    0.4657000000000000 # O329
-  0.7520000000000001    0.6738000000000000    0.0762000000000001 # O330
-  0.4808999999999999    0.5617000000000002    0.1883000000000001 # O331
-  0.6320000000000001    0.7843000000000000   -0.0343000000000000 # O332
-  0.7480000000000001    0.8262000000000004    0.9237999999999998 # O333
-  1.0191000000000001    0.9383000000000004    0.8117000000000000 # O334
-  0.8679999999999999    0.7157000000000003    1.0343000000000002 # O335
-  0.7480000000000001    0.3262000000000002    0.4238000000000001 # O336
-  1.0191000000000001    0.4383000000000000    0.3117000000000000 # O337
-  0.8679999999999999    0.2157000000000001    0.5343000000000001 # O338
-  0.2480000000000001    0.8262000000000000    0.4238000000000001 # O339
-  0.5191000000000002    0.9383000000000004    0.3117000000000000 # O340
-  0.3680000000000003    0.7157000000000001    0.5343000000000001 # O341
-  0.2480000000000001    0.3262000000000002    0.9237999999999998 # O342
-  0.5191000000000002    0.4383000000000002    0.8117000000000000 # O343
-  0.3680000000000003    0.2157000000000001    1.0343000000000002 # O344
-  0.1738000000000001    0.2520000000000000    0.0762000000000001 # O345
-  0.0617000000000001   -0.0190999999999999    0.1883000000000001 # O346
-  0.2843000000000000    0.1320000000000001   -0.0343000000000000 # O347
-  0.1738000000000001    0.7520000000000001    0.5762000000000000 # O348
-  0.0617000000000001    0.4809000000000002    0.6883000000000001 # O349
-  0.2843000000000002    0.6320000000000001    0.4657000000000000 # O350
-  0.6738000000000000    0.2520000000000000    0.5762000000000000 # O351
-  0.5617000000000002   -0.0190999999999999    0.6883000000000001 # O352
-  0.7843000000000000    0.1320000000000001    0.4657000000000000 # O353
-  0.6738000000000002    0.7520000000000001    0.0762000000000001 # O354
-  0.5617000000000002    0.4808999999999999    0.1883000000000001 # O355
-  0.7843000000000000    0.6320000000000001   -0.0343000000000000 # O356
-  0.8262000000000000    0.7480000000000003    0.9237999999999998 # O357
-  0.9383000000000004    1.0191000000000003    0.8117000000000000 # O358
-  0.7157000000000001    0.8680000000000003    1.0343000000000002 # O359
-  0.8262000000000000    0.2480000000000001    0.4238000000000001 # O360
-  0.9383000000000004    0.5191000000000002    0.3117000000000000 # O361
-  0.7157000000000001    0.3680000000000003    0.5343000000000001 # O362
-  0.3262000000000002    0.7480000000000001    0.4238000000000001 # O363
-  0.4383000000000002    1.0191000000000001    0.3117000000000000 # O364
-  0.2157000000000001    0.8679999999999999    0.5343000000000001 # O365
-  0.3262000000000002    0.2480000000000001    0.9237999999999998 # O366
-  0.4383000000000002    0.5191000000000002    0.8117000000000000 # O367
-  0.2157000000000001    0.3680000000000003    1.0343000000000002 # O368
diff --git a/test/functional/python/data/cubic/POSCAR-228 b/test/functional/python/data/cubic/POSCAR-228
deleted file mode 100644
index 36a26c5bb..000000000
--- a/test/functional/python/data/cubic/POSCAR-228
+++ /dev/null
@@ -1,231 +0,0 @@
-$cell vectors
-1.0
- 15.7049926101414830    0.0000000000000000    0.0000000000000000
-  0.0000000000000000   15.7049926101414830    0.0000000000000000
-  0.0000000000000000    0.0000000000000000   15.7049926101414830
- 32 192
-Direct
-  0.0000000000000000    0.0000000000000000    0.0000000000000000 # Te1
-  0.0000000000000000    0.5000000000000002    0.5000000000000002 # Te2
-  0.5000000000000002    0.0000000000000000    0.5000000000000002 # Te3
-  0.5000000000000002    0.5000000000000002    0.0000000000000000 # Te4
-  0.5000000000000002    0.2500000000000001    0.2500000000000001 # Te5
-  0.2500000000000001    0.2500000000000001    0.0000000000000000 # Te6
-  0.2500000000000001    0.7500000000000001    0.5000000000000002 # Te7
-  0.7500000000000001    0.2500000000000001    0.5000000000000002 # Te8
-  0.7500000000000001    0.7500000000000001    0.0000000000000000 # Te9
-  0.2500000000000001    1.0000000000000000    0.7500000000000001 # Te10
-  0.2500000000000001    0.5000000000000002    0.2500000000000001 # Te11
-  0.7500000000000004    1.0000000000000000    0.2500000000000001 # Te12
-  0.7500000000000001    0.5000000000000002    0.7500000000000001 # Te13
-  0.0000000000000000    0.2500000000000001    0.2500000000000001 # Te14
-  0.0000000000000000    0.7500000000000004    0.7500000000000001 # Te15
-  0.5000000000000002    0.2500000000000001    0.7500000000000001 # Te16
-  0.5000000000000002    0.7500000000000001    0.2500000000000001 # Te17
-  0.2500000000000001    0.7500000000000001    0.0000000000000000 # Te18
-  0.2500000000000001    0.2500000000000001    0.5000000000000002 # Te19
-  0.7500000000000001    0.7500000000000001    0.5000000000000002 # Te20
-  0.7500000000000001    0.2500000000000001    0.0000000000000000 # Te21
-  0.2500000000000001    0.0000000000000000    0.2500000000000001 # Te22
-  0.2500000000000001    0.5000000000000002    0.7500000000000001 # Te23
-  0.7500000000000001    0.0000000000000000    0.7500000000000001 # Te24
-  0.7500000000000001    0.5000000000000002    0.2500000000000001 # Te25
-  0.0000000000000000    0.5000000000000002    0.0000000000000000 # Te26
-  0.5000000000000002    0.7500000000000004    0.7500000000000001 # Te27
-  0.0000000000000000    0.7500000000000001    0.2500000000000001 # Te28
-  0.0000000000000000    0.2500000000000001    0.7500000000000001 # Te29
-  0.5000000000000002    0.5000000000000002    0.5000000000000002 # Te30
-  0.0000000000000000    1.0000000000000000    0.5000000000000002 # Te31
-  0.5000000000000002    1.0000000000000000    0.0000000000000000 # Te32
-  0.1402000000000002    0.5425000000000003    0.2809000000000001 # O1
-  0.1402000000000002    1.0425000000000002    0.7809000000000001 # O2
-  0.6402000000000001    0.5425000000000003    0.7809000000000001 # O3
-  0.6402000000000001    1.0425000000000002    0.2809000000000001 # O4
-  0.8598000000000000    0.4575000000000002    0.7191000000000004 # O5
-  0.8598000000000003    0.9575000000000001    0.2191000000000001 # O6
-  0.3598000000000001    0.4575000000000002    0.2191000000000001 # O7
-  0.3598000000000001    0.9575000000000006    0.7191000000000004 # O8
-  0.4575000000000002    0.3901999999999999    0.0309000000000001 # O9
-  0.4575000000000002   -0.1097999999999999    0.5308999999999999 # O10
- -0.0425000000000000    0.3901999999999999    0.5308999999999999 # O11
- -0.0425000000000000   -0.1097999999999999    0.0309000000000001 # O12
-  0.5425000000000003    0.6098000000000001   -0.0309000000000001 # O13
-  0.5425000000000003    0.1097999999999999    0.4691000000000002 # O14
-  0.0425000000000000    0.6098000000000001    0.4691000000000002 # O15
-  0.0425000000000000    0.1097999999999999   -0.0309000000000001 # O16
-  0.1097999999999999    0.7075000000000000    0.2809000000000001 # O17
-  0.1097999999999999    0.2075000000000001    0.7809000000000001 # O18
-  0.6098000000000001    0.7075000000000000    0.7809000000000001 # O19
-  0.6098000000000001    0.2075000000000001    0.2809000000000001 # O20
- -0.1097999999999999    0.2925000000000001    0.7191000000000004 # O21
- -0.1097999999999999    0.7925000000000001    0.2191000000000001 # O22
-  0.3901999999999999    0.2925000000000001    0.2191000000000001 # O23
-  0.3902000000000003    0.7925000000000004    0.7191000000000004 # O24
-  0.7925000000000001    0.8598000000000000    0.0309000000000001 # O25
-  0.7925000000000001    0.3598000000000001    0.5308999999999999 # O26
-  0.2925000000000001    0.8598000000000003    0.5308999999999999 # O27
-  0.2925000000000001    0.3598000000000001    0.0309000000000001 # O28
-  0.2075000000000001    0.1401999999999999   -0.0309000000000001 # O29
-  0.2075000000000001    0.6402000000000001    0.4691000000000002 # O30
-  0.7075000000000000    0.1402000000000002    0.4691000000000002 # O31
-  0.7075000000000000    0.6402000000000001   -0.0309000000000001 # O32
-  0.3901999999999999    0.7191000000000004    0.2925000000000001 # O33
-  0.3901999999999999    0.2191000000000001    0.7925000000000001 # O34
- -0.1097999999999999    0.7191000000000004    0.7925000000000001 # O35
- -0.1097999999999999    0.2191000000000001    0.2925000000000001 # O36
-  0.6098000000000001    0.2809000000000001    0.7075000000000000 # O37
-  0.6098000000000001    0.7809000000000001    0.2075000000000001 # O38
-  0.1097999999999999    0.2809000000000001    0.2075000000000001 # O39
-  0.1098000000000003    0.7809000000000001    0.7075000000000000 # O40
-  0.1402000000000002    0.7075000000000000   -0.0309000000000001 # O41
-  0.1402000000000002    0.2075000000000001    0.4691000000000002 # O42
-  0.6402000000000001    0.7075000000000000    0.4691000000000002 # O43
-  0.6402000000000001    0.2075000000000001   -0.0309000000000001 # O44
-  0.8598000000000000    0.2925000000000001    0.0309000000000001 # O45
-  0.8598000000000000    0.7925000000000004    0.5308999999999999 # O46
-  0.3598000000000001    0.2925000000000001    0.5308999999999999 # O47
-  0.3598000000000001    0.7925000000000001    0.0309000000000001 # O48
-  0.3901999999999999    0.0309000000000001    0.4575000000000002 # O49
-  0.3901999999999999    0.5308999999999999   -0.0425000000000000 # O50
- -0.1097999999999999    0.0309000000000001   -0.0425000000000000 # O51
- -0.1097999999999999    0.5308999999999999    0.4575000000000002 # O52
-  0.6098000000000001   -0.0309000000000001    0.5425000000000003 # O53
-  0.6098000000000001    0.4691000000000002    0.0425000000000000 # O54
-  0.1097999999999999   -0.0309000000000001    0.0425000000000000 # O55
-  0.1097999999999999    0.4691000000000002    0.5425000000000003 # O56
-  0.5308999999999999    0.2925000000000001    0.8598000000000000 # O57
-  0.5308999999999999    0.7925000000000001    0.3598000000000001 # O58
-  0.0309000000000001    0.2925000000000001    0.3598000000000001 # O59
-  0.0309000000000001    0.7925000000000004    0.8598000000000000 # O60
-  0.4691000000000002    0.7075000000000000    0.1401999999999999 # O61
-  0.4691000000000002    0.2075000000000001    0.6402000000000001 # O62
- -0.0309000000000001    0.7075000000000000    0.6402000000000001 # O63
- -0.0309000000000001    0.2075000000000001    0.1401999999999999 # O64
-  0.1097999999999999    0.5425000000000003   -0.0309000000000001 # O65
-  0.1098000000000003    1.0425000000000002    0.4691000000000002 # O66
-  0.6098000000000001    0.5425000000000003    0.4691000000000002 # O67
-  0.6098000000000001    1.0425000000000002   -0.0309000000000001 # O68
- -0.1097999999999999    0.4575000000000002    0.0309000000000001 # O69
- -0.1097999999999999    0.9575000000000006    0.5308999999999999 # O70
-  0.3901999999999999    0.4575000000000002    0.5308999999999999 # O71
-  0.3901999999999999    0.9575000000000001    0.0309000000000001 # O72
-  0.7191000000000004    0.7925000000000001   -0.1097999999999999 # O73
-  0.7191000000000004    0.2925000000000001    0.3901999999999999 # O74
-  0.2191000000000001    0.7925000000000001    0.3901999999999999 # O75
-  0.2191000000000001    0.2925000000000001   -0.1097999999999999 # O76
-  0.2809000000000001    0.2075000000000001    0.1097999999999999 # O77
-  0.2809000000000001    0.7075000000000000    0.6098000000000001 # O78
-  0.7809000000000001    0.2075000000000001    0.6098000000000001 # O79
-  0.7809000000000001    0.7075000000000000    0.1097999999999999 # O80
-  0.2809000000000001    0.1402000000000002    0.5425000000000003 # O81
-  0.2809000000000001    0.6402000000000001    0.0425000000000000 # O82
-  0.7809000000000001    0.1401999999999999    0.0425000000000000 # O83
-  0.7809000000000001    0.6402000000000001    0.5425000000000003 # O84
-  0.7191000000000004    0.8598000000000000    0.4575000000000002 # O85
-  0.7191000000000004    0.3598000000000001   -0.0425000000000000 # O86
-  0.2191000000000001    0.8598000000000000   -0.0425000000000000 # O87
-  0.2191000000000001    0.3598000000000001    0.4575000000000002 # O88
-  0.5425000000000003    0.2809000000000001    0.1401999999999999 # O89
-  0.5425000000000003    0.7809000000000001    0.6402000000000001 # O90
-  0.0425000000000000    0.2809000000000001    0.6402000000000001 # O91
-  0.0425000000000000    0.7809000000000001    0.1401999999999999 # O92
-  0.4575000000000002    0.7191000000000004    0.8598000000000000 # O93
-  0.4575000000000002    0.2191000000000001    0.3598000000000001 # O94
- -0.0425000000000000    0.7191000000000004    0.3598000000000001 # O95
- -0.0425000000000000    0.2191000000000001    0.8598000000000000 # O96
-  0.7075000000000000    0.9691000000000004    0.1401999999999999 # O97
-  0.7075000000000000    0.4691000000000002    0.6402000000000001 # O98
-  0.2075000000000001    0.9691000000000004    0.6402000000000001 # O99
-  0.2075000000000001    0.4691000000000002    0.1401999999999999 # O100
-  0.2925000000000001    1.0309000000000004    0.8598000000000000 # O101
-  0.2925000000000001    0.5308999999999999    0.3598000000000001 # O102
-  0.7925000000000004    1.0309000000000004    0.3598000000000001 # O103
-  0.7925000000000001    0.5309000000000003    0.8598000000000000 # O104
-  0.2809000000000001    1.1098000000000001    0.7075000000000000 # O105
-  0.2809000000000001    0.6098000000000001    0.2075000000000001 # O106
-  0.7809000000000001    1.1098000000000001    0.2075000000000001 # O107
-  0.7809000000000001    0.6098000000000001    0.7075000000000000 # O108
-  0.7191000000000004    0.8902000000000002    0.2925000000000001 # O109
-  0.7191000000000004    0.3902000000000003    0.7925000000000001 # O110
-  0.2191000000000001    0.8902000000000002    0.7925000000000001 # O111
-  0.2191000000000001    0.3901999999999999    0.2925000000000001 # O112
-  0.7075000000000000    0.2809000000000001    0.1097999999999999 # O113
-  0.7075000000000000    0.7809000000000001    0.6098000000000001 # O114
-  0.2075000000000001    0.2809000000000001    0.6098000000000001 # O115
-  0.2075000000000001    0.7809000000000001    0.1097999999999999 # O116
-  0.2925000000000001    0.7191000000000004   -0.1097999999999999 # O117
-  0.2925000000000001    0.2191000000000001    0.3901999999999999 # O118
-  0.7925000000000001    0.7191000000000004    0.3901999999999999 # O119
-  0.7925000000000001    0.2191000000000001   -0.1097999999999999 # O120
- -0.0309000000000001    1.1098000000000001    0.5425000000000003 # O121
- -0.0309000000000001    0.6098000000000001    0.0425000000000000 # O122
-  0.4691000000000002    1.1098000000000001    0.0425000000000000 # O123
-  0.4691000000000002    0.6098000000000001    0.5425000000000003 # O124
-  0.0309000000000001    0.8902000000000002    0.4575000000000002 # O125
-  0.0309000000000001    0.3901999999999999   -0.0425000000000000 # O126
-  0.5308999999999999    0.8902000000000002   -0.0425000000000000 # O127
-  0.5308999999999999    0.3901999999999999    0.4575000000000002 # O128
- -0.0309000000000001    0.1402000000000002    0.7075000000000000 # O129
- -0.0309000000000001    0.6402000000000001    0.2075000000000001 # O130
-  0.4691000000000002    0.1402000000000002    0.2075000000000001 # O131
-  0.4691000000000002    0.6402000000000001    0.7075000000000000 # O132
-  0.0309000000000001    0.8598000000000000    0.2925000000000001 # O133
-  0.0309000000000001    0.3598000000000001    0.7925000000000001 # O134
-  0.5308999999999999    0.8598000000000003    0.7925000000000001 # O135
-  0.5308999999999999    0.3598000000000001    0.2925000000000001 # O136
-  0.5425000000000003    0.9691000000000004    0.1097999999999999 # O137
-  0.5425000000000003    0.4691000000000002    0.6098000000000001 # O138
-  0.0425000000000000    0.9691000000000004    0.6098000000000001 # O139
-  0.0425000000000000    0.4691000000000002    0.1097999999999999 # O140
-  0.4575000000000002    1.0309000000000004   -0.1097999999999999 # O141
-  0.4575000000000002    0.5308999999999999    0.3901999999999999 # O142
- -0.0425000000000000    1.0309000000000004    0.3901999999999999 # O143
- -0.0425000000000000    0.5308999999999999   -0.1097999999999999 # O144
-  0.7925000000000001   -0.1097999999999999    0.7191000000000004 # O145
-  0.7925000000000001    0.3901999999999999    0.2191000000000001 # O146
-  0.2925000000000001   -0.1097999999999999    0.2191000000000001 # O147
-  0.2925000000000001    0.3901999999999999    0.7191000000000004 # O148
-  0.2075000000000001    0.1097999999999999    0.2809000000000001 # O149
-  0.2075000000000001    0.6098000000000001    0.7809000000000001 # O150
-  0.7075000000000000    0.1098000000000003    0.7809000000000001 # O151
-  0.7075000000000000    0.6098000000000001    0.2809000000000001 # O152
-  0.4575000000000002    0.8598000000000000    0.2191000000000001 # O153
-  0.4575000000000002    0.3598000000000001    0.7191000000000004 # O154
- -0.0425000000000000    0.8598000000000003    0.7191000000000004 # O155
- -0.0425000000000000    0.3598000000000001    0.2191000000000001 # O156
-  0.5425000000000003    0.1402000000000002    0.7809000000000001 # O157
-  0.5425000000000003    0.6402000000000001    0.2809000000000001 # O158
-  0.0425000000000000    0.1402000000000002    0.2809000000000001 # O159
-  0.0425000000000000    0.6402000000000001    0.7809000000000001 # O160
-  0.8598000000000000    0.5308999999999999    0.2925000000000001 # O161
-  0.8598000000000000    0.0309000000000001    0.7925000000000001 # O162
-  0.3598000000000001    0.5309000000000003    0.7925000000000001 # O163
-  0.3598000000000001    0.0309000000000001    0.2925000000000001 # O164
-  0.1402000000000002    0.4691000000000002    0.7075000000000000 # O165
-  0.1401999999999999   -0.0309000000000001    0.2075000000000001 # O166
-  0.6402000000000001    0.4691000000000002    0.2075000000000001 # O167
-  0.6402000000000001   -0.0309000000000001    0.7075000000000000 # O168
-  0.8598000000000000    0.7191000000000004   -0.0425000000000000 # O169
-  0.8598000000000000    0.2191000000000001    0.4575000000000002 # O170
-  0.3598000000000001    0.7191000000000004    0.4575000000000002 # O171
-  0.3598000000000001    0.2191000000000001   -0.0425000000000000 # O172
-  0.1402000000000002    0.2809000000000001    0.0425000000000000 # O173
-  0.1402000000000002    0.7809000000000001    0.5425000000000003 # O174
-  0.6402000000000001    0.2809000000000001    0.5425000000000003 # O175
-  0.6402000000000001    0.7809000000000001    0.0425000000000000 # O176
-  0.5308999999999999    0.4575000000000002   -0.1097999999999999 # O177
-  0.5308999999999999   -0.0425000000000000    0.3901999999999999 # O178
-  0.0309000000000001    0.4575000000000002    0.3901999999999999 # O179
-  0.0309000000000001   -0.0425000000000000   -0.1097999999999999 # O180
-  0.4691000000000002    0.5425000000000003    0.1097999999999999 # O181
-  0.4691000000000002    0.0425000000000000    0.6098000000000001 # O182
- -0.0309000000000001    0.5425000000000003    0.6098000000000001 # O183
- -0.0309000000000001    0.0425000000000000    0.1097999999999999 # O184
-  0.7191000000000004    0.4575000000000002    0.3598000000000001 # O185
-  0.7191000000000004   -0.0425000000000000    0.8598000000000000 # O186
-  0.2191000000000001    0.4575000000000002    0.8598000000000000 # O187
-  0.2191000000000001   -0.0425000000000000    0.3598000000000001 # O188
-  0.2809000000000001    0.5425000000000003    0.6402000000000001 # O189
-  0.2809000000000001    0.0425000000000000    0.1401999999999999 # O190
-  0.7809000000000001    0.5425000000000003    0.1401999999999999 # O191
-  0.7809000000000001    0.0425000000000000    0.6402000000000001 # O192
diff --git a/test/functional/python/data/cubic/POSCAR-228-2 b/test/functional/python/data/cubic/POSCAR-228-2
deleted file mode 100644
index 505c75b7f..000000000
--- a/test/functional/python/data/cubic/POSCAR-228-2
+++ /dev/null
@@ -1,567 +0,0 @@
-$cell vectors
-1.0
- 21.8099897374839671    0.0000000000000000    0.0000000000000000
-  0.0000000000000000   21.8099897374839671    0.0000000000000000
-  0.0000000000000000    0.0000000000000000   21.8099897374839671
- 32 80 256 192
-Direct
-  0.0000000000000000    0.0000000000000000    0.0000000000000000 # Co1
-  0.0000000000000000    0.5000000000000001    0.5000000000000001 # Co2
-  0.5000000000000001    0.0000000000000000    0.5000000000000001 # Co3
-  0.5000000000000001    0.5000000000000001    0.0000000000000000 # Co4
-  0.0000000000000000    0.2500000000000001    0.7500000000000002 # Co5
-  0.0000000000000000    0.7500000000000002    0.2500000000000001 # Co6
-  0.5000000000000001    0.2500000000000001    0.2500000000000001 # Co7
-  0.5000000000000001    0.7500000000000002    0.7500000000000002 # Co8
-  0.2500000000000001    0.2500000000000001    0.0000000000000000 # Co9
-  0.2500000000000001    0.7500000000000002    0.5000000000000001 # Co10
-  0.7500000000000002    0.2500000000000001    0.5000000000000001 # Co11
-  0.7500000000000002    0.7500000000000002    0.0000000000000000 # Co12
-  0.2500000000000001    0.0000000000000000    0.7500000000000002 # Co13
-  0.2500000000000001    0.5000000000000001    0.2500000000000001 # Co14
-  0.7500000000000002    0.0000000000000000    0.2500000000000001 # Co15
-  0.7500000000000002    0.5000000000000001    0.7500000000000002 # Co16
-  0.0000000000000000    0.2500000000000001    0.2500000000000001 # Co17
-  0.0000000000000000    0.7500000000000002    0.7500000000000002 # Co18
-  0.5000000000000001    0.2500000000000001    0.7500000000000002 # Co19
-  0.5000000000000001    0.7500000000000002    0.2500000000000001 # Co20
-  0.2500000000000001    0.7500000000000002    0.0000000000000000 # Co21
-  0.2500000000000001    0.2500000000000001    0.5000000000000001 # Co22
-  0.7500000000000002    0.7500000000000002    0.5000000000000001 # Co23
-  0.7500000000000002    0.2500000000000001    0.0000000000000000 # Co24
-  0.2500000000000001    0.0000000000000000    0.2500000000000001 # Co25
-  0.2500000000000001    0.5000000000000001    0.7500000000000002 # Co26
-  0.7500000000000002    0.0000000000000000    0.7500000000000002 # Co27
-  0.7500000000000002    0.5000000000000001    0.2500000000000001 # Co28
-  0.0000000000000000    0.0000000000000000    0.5000000000000001 # Co29
-  0.0000000000000000    0.5000000000000001    0.0000000000000000 # Co30
-  0.5000000000000001    0.0000000000000000    0.0000000000000000 # Co31
-  0.5000000000000001    0.5000000000000001    0.5000000000000001 # Co32
-  0.2550000000000001    0.2550000000000001    0.2550000000000001 # Cu1
-  0.1250000000000000    0.1250000000000000    0.1250000000000000 # Cu2
-  0.2550000000000001    0.7550000000000002    0.7550000000000002 # Cu3
-  0.1250000000000000    0.6250000000000001    0.6250000000000001 # Cu4
-  0.7550000000000002    0.2550000000000001    0.7550000000000002 # Cu5
-  0.6250000000000001    0.1250000000000000    0.6250000000000001 # Cu6
-  0.7550000000000002    0.7550000000000002    0.2550000000000001 # Cu7
-  0.6250000000000001    0.6250000000000001    0.1250000000000000 # Cu8
-  0.7450000000000000    0.7450000000000003    0.7450000000000000 # Cu9
-  0.8749999999999999    0.8750000000000001    0.8749999999999999 # Cu10
-  0.7450000000000000    0.2450000000000001    0.2450000000000001 # Cu11
-  0.8749999999999999    0.3750000000000001    0.3750000000000001 # Cu12
-  0.2450000000000004    0.7450000000000000    0.2450000000000001 # Cu13
-  0.3750000000000003    0.8749999999999999    0.3750000000000001 # Cu14
-  0.2450000000000004    0.2450000000000001    0.7450000000000000 # Cu15
-  0.3750000000000003    0.3750000000000001    0.8749999999999999 # Cu16
-  0.7450000000000000    0.5050000000000001    0.0050000000000000 # Cu17
-  0.8749999999999999    0.3750000000000001    0.8749999999999999 # Cu18
-  0.7450000000000000    0.0050000000000000    0.5050000000000001 # Cu19
-  0.8749999999999999    0.8749999999999999    0.3750000000000001 # Cu20
-  0.2450000000000001    0.5050000000000001    0.5050000000000001 # Cu21
-  0.3750000000000001    0.3750000000000001    0.3750000000000001 # Cu22
-  0.2450000000000001    0.0050000000000000    0.0050000000000000 # Cu23
-  0.3750000000000001    0.8750000000000001    0.8749999999999999 # Cu24
-  0.2550000000000005    0.4950000000000002    0.9950000000000002 # Cu25
-  0.1249999999999998    0.6250000000000001    0.1249999999999998 # Cu26
-  0.2550000000000005    0.9950000000000001    0.4949999999999999 # Cu27
-  0.1249999999999998    0.1249999999999998    0.6250000000000001 # Cu28
-  0.7550000000000002    0.4950000000000002    0.4950000000000002 # Cu29
-  0.6250000000000001    0.6250000000000001    0.6250000000000001 # Cu30
-  0.7550000000000002    0.9950000000000002    0.9950000000000002 # Cu31
-  0.6250000000000001    0.1249999999999998    0.1249999999999998 # Cu32
-  0.9950000000000002    0.9950000000000002    0.2550000000000001 # Cu33
-  0.9950000000000002    0.4950000000000002    0.7550000000000002 # Cu34
-  0.4950000000000002    0.9950000000000002    0.7550000000000002 # Cu35
-  0.4950000000000002    0.4950000000000002    0.2550000000000001 # Cu36
-  0.0050000000000000    0.0050000000000000    0.7450000000000000 # Cu37
-  0.0050000000000000    0.5050000000000001    0.2450000000000001 # Cu38
-  0.5050000000000003    0.0050000000000000    0.2450000000000001 # Cu39
-  0.5050000000000003    0.5050000000000001    0.7450000000000000 # Cu40
-  0.5050000000000001    0.7450000000000000    0.0050000000000000 # Cu41
-  0.5050000000000001    0.2450000000000001    0.5050000000000001 # Cu42
-  0.0050000000000000    0.7450000000000000    0.5050000000000001 # Cu43
-  0.0050000000000000    0.2450000000000001    0.0050000000000000 # Cu44
-  0.4950000000000002    0.2550000000000003    0.9950000000000002 # Cu45
-  0.4950000000000002    0.7550000000000002    0.4950000000000002 # Cu46
-  0.9950000000000001    0.2550000000000003    0.4949999999999999 # Cu47
-  0.9950000000000002    0.7550000000000002    0.9950000000000002 # Cu48
-  0.2550000000000001    0.9950000000000002    0.9950000000000002 # Cu49
-  0.2550000000000001    0.4950000000000002    0.4950000000000002 # Cu50
-  0.7550000000000002    0.9950000000000002    0.4950000000000002 # Cu51
-  0.7550000000000002    0.4950000000000002    0.9950000000000002 # Cu52
-  0.7450000000000000    0.0050000000000000    0.0050000000000000 # Cu53
-  0.7450000000000000    0.5050000000000001    0.5050000000000001 # Cu54
-  0.2450000000000004    0.0050000000000000    0.5050000000000001 # Cu55
-  0.2450000000000004    0.5050000000000001    0.0050000000000000 # Cu56
-  0.5050000000000001    0.0050000000000002    0.7450000000000000 # Cu57
-  0.5050000000000001    0.5050000000000001    0.2450000000000001 # Cu58
-  0.0050000000000000    0.0050000000000000    0.2450000000000001 # Cu59
-  0.0050000000000000    0.5050000000000001    0.7450000000000000 # Cu60
-  0.4950000000000002    0.9950000000000001    0.2550000000000001 # Cu61
-  0.4950000000000002    0.4950000000000002    0.7550000000000002 # Cu62
-  0.9950000000000002    0.9950000000000002    0.7550000000000002 # Cu63
-  0.9950000000000001    0.4949999999999999    0.2550000000000001 # Cu64
-  0.9950000000000002    0.2550000000000001    0.9950000000000002 # Cu65
-  0.9950000000000002    0.7550000000000002    0.4950000000000002 # Cu66
-  0.4950000000000002    0.2550000000000001    0.4950000000000002 # Cu67
-  0.4950000000000002    0.7550000000000002    0.9950000000000002 # Cu68
-  0.0050000000000000    0.7450000000000000    0.0050000000000000 # Cu69
-  0.0050000000000000    0.2450000000000001    0.5050000000000001 # Cu70
-  0.5050000000000003    0.7450000000000000    0.5050000000000001 # Cu71
-  0.5050000000000003    0.2450000000000001    0.0050000000000000 # Cu72
-  0.7450000000000000    0.7450000000000000    0.2450000000000001 # Cu73
-  0.7450000000000000    0.2450000000000001    0.7450000000000000 # Cu74
-  0.2450000000000001    0.7450000000000003    0.7450000000000000 # Cu75
-  0.2450000000000001    0.2450000000000001    0.2450000000000001 # Cu76
-  0.2550000000000005    0.2550000000000003    0.7550000000000002 # Cu77
-  0.2550000000000005    0.7550000000000002    0.2550000000000001 # Cu78
-  0.7550000000000002    0.2550000000000003    0.2550000000000001 # Cu79
-  0.7550000000000002    0.7550000000000002    0.7550000000000002 # Cu80
-  0.1880000000000001    0.1880000000000001    0.1880000000000001 # Cl1
-  0.2621000000000001    0.0768000000000001    0.9250000000000005 # Cl2
-  0.1880000000000001    0.6880000000000003    0.6879999999999999 # Cl3
-  0.2621000000000001    0.5768000000000001    0.4250000000000002 # Cl4
-  0.6880000000000003    0.1880000000000001    0.6879999999999999 # Cl5
-  0.7621000000000003    0.0768000000000001    0.4250000000000002 # Cl6
-  0.6880000000000003    0.6879999999999999    0.1880000000000001 # Cl7
-  0.7621000000000003    0.5768000000000001    0.9250000000000005 # Cl8
-  0.8120000000000003    0.8120000000000004    0.8120000000000003 # Cl9
-  0.7379000000000001    0.9232000000000001    0.0749999999999999 # Cl10
-  0.8119999999999999    0.3120000000000001    0.3120000000000001 # Cl11
-  0.7379000000000001    0.4232000000000004    0.5750000000000001 # Cl12
-  0.3120000000000003    0.8119999999999999    0.3120000000000001 # Cl13
-  0.2379000000000005    0.9232000000000001    0.5750000000000001 # Cl14
-  0.3120000000000003    0.3120000000000001    0.8120000000000003 # Cl15
-  0.2379000000000005    0.4232000000000000    0.0749999999999999 # Cl16
-  0.8120000000000003    0.4380000000000001    0.9380000000000001 # Cl17
-  0.9232000000000001    0.5121000000000002    0.6750000000000000 # Cl18
-  0.8120000000000003    0.9380000000000001    0.4380000000000001 # Cl19
-  0.9232000000000001    0.0121000000000001    0.1749999999999999 # Cl20
-  0.3120000000000001    0.4380000000000001    0.4380000000000001 # Cl21
-  0.4232000000000000    0.5121000000000002    0.1749999999999999 # Cl22
-  0.3120000000000001    0.9380000000000004    0.9380000000000001 # Cl23
-  0.4232000000000004    0.0121000000000001    0.6750000000000000 # Cl24
-  0.1879999999999999    0.5620000000000002    0.0619999999999997 # Cl25
-  0.0768000000000001    0.4879000000000001    0.3250000000000002 # Cl26
-  0.1879999999999999    0.0620000000000000    0.5620000000000002 # Cl27
-  0.0768000000000001    0.9879000000000001    0.8250000000000002 # Cl28
-  0.6879999999999999    0.5620000000000002    0.5620000000000002 # Cl29
-  0.5768000000000003    0.4879000000000001    0.8250000000000002 # Cl30
-  0.6879999999999999    0.0619999999999997    0.0619999999999997 # Cl31
-  0.5768000000000003    0.9879000000000001    0.3250000000000002 # Cl32
-  0.0620000000000000    0.0620000000000000    0.1880000000000001 # Cl33
-  0.9879000000000001    0.1732000000000002    0.9250000000000005 # Cl34
-  0.0620000000000000    0.5620000000000002    0.6879999999999999 # Cl35
-  0.9879000000000001    0.6732000000000004    0.4250000000000002 # Cl36
-  0.5620000000000002    0.0620000000000002    0.6879999999999999 # Cl37
-  0.4879000000000001    0.1732000000000002    0.4250000000000002 # Cl38
-  0.5620000000000002    0.5620000000000002    0.1880000000000001 # Cl39
-  0.4879000000000002    0.6732000000000004    0.9250000000000005 # Cl40
-  0.9380000000000001    0.9380000000000004    0.8120000000000003 # Cl41
-  0.0121000000000001    0.8268000000000003    0.0749999999999999 # Cl42
-  0.9380000000000001    0.4379999999999998    0.3120000000000001 # Cl43
-  0.0121000000000001    0.3268000000000002    0.5750000000000001 # Cl44
-  0.4380000000000003    0.9380000000000001    0.3120000000000001 # Cl45
-  0.5121000000000004    0.8268000000000003    0.5750000000000001 # Cl46
-  0.4380000000000003    0.4380000000000001    0.8120000000000003 # Cl47
-  0.5121000000000002    0.3268000000000002    0.0749999999999999 # Cl48
-  0.4380000000000001    0.8120000000000004    0.9380000000000001 # Cl49
-  0.3268000000000002    0.7379000000000001    0.6750000000000000 # Cl50
-  0.4380000000000001    0.3120000000000001    0.4380000000000001 # Cl51
-  0.3267999999999999    0.2379000000000000    0.1749999999999999 # Cl52
-  0.9380000000000001    0.8120000000000003    0.4380000000000001 # Cl53
-  0.8268000000000003    0.7379000000000001    0.1749999999999999 # Cl54
-  0.9380000000000001    0.3120000000000001    0.9380000000000001 # Cl55
-  0.8268000000000003    0.2379000000000002    0.6750000000000000 # Cl56
-  0.5620000000000002    0.1879999999999999    0.0619999999999997 # Cl57
-  0.6732000000000001    0.2621000000000001    0.3250000000000002 # Cl58
-  0.5620000000000002    0.6880000000000003    0.5620000000000002 # Cl59
-  0.6732000000000004    0.7621000000000006    0.8250000000000002 # Cl60
-  0.0620000000000000    0.1879999999999999    0.5620000000000002 # Cl61
-  0.1732000000000004    0.2621000000000001    0.8250000000000002 # Cl62
-  0.0620000000000000    0.6879999999999999    0.0619999999999997 # Cl63
-  0.1732000000000004    0.7621000000000000    0.3250000000000002 # Cl64
-  0.5121000000000002    0.0750000000000002    0.8268000000000003 # Cl65
-  0.5121000000000002    0.5750000000000001    0.3267999999999999 # Cl66
-  0.0121000000000001    0.0749999999999999    0.3267999999999999 # Cl67
-  0.0121000000000001    0.5750000000000002    0.8268000000000003 # Cl68
-  0.4879000000000002    0.9249999999999999    0.1732000000000002 # Cl69
-  0.4879000000000002    0.4250000000000002    0.6732000000000001 # Cl70
-  0.9879000000000000    0.9250000000000003    0.6732000000000001 # Cl71
-  0.9879000000000001    0.4250000000000002    0.1732000000000002 # Cl72
-  0.1880000000000001    0.0620000000000000    0.0620000000000000 # Cl73
-  0.2621000000000001    0.1732000000000002    0.3250000000000000 # Cl74
-  0.1880000000000001    0.5620000000000002    0.5620000000000002 # Cl75
-  0.2621000000000001    0.6732000000000004    0.8250000000000002 # Cl76
-  0.6879999999999999    0.0620000000000000    0.5620000000000002 # Cl77
-  0.7621000000000000    0.1732000000000002    0.8250000000000002 # Cl78
-  0.6879999999999999    0.5620000000000002    0.0620000000000000 # Cl79
-  0.7621000000000000    0.6732000000000004    0.3250000000000000 # Cl80
-  0.8120000000000003    0.9380000000000004    0.9380000000000001 # Cl81
-  0.7379000000000001    0.8268000000000003    0.6750000000000000 # Cl82
-  0.8119999999999999    0.4380000000000001    0.4379999999999998 # Cl83
-  0.7379000000000001    0.3268000000000002    0.1750000000000002 # Cl84
-  0.3120000000000005    0.9380000000000001    0.4379999999999998 # Cl85
-  0.2379000000000005    0.8268000000000003    0.1750000000000002 # Cl86
-  0.3120000000000005    0.4380000000000001    0.9380000000000001 # Cl87
-  0.2379000000000005    0.3268000000000002    0.6750000000000000 # Cl88
-  0.4380000000000001    0.9380000000000004    0.8120000000000003 # Cl89
-  0.5121000000000002    0.6750000000000003    0.9232000000000001 # Cl90
-  0.4380000000000001    0.4380000000000001    0.3120000000000001 # Cl91
-  0.5121000000000002    0.1750000000000002    0.4232000000000000 # Cl92
-  0.9380000000000001    0.9380000000000001    0.3120000000000001 # Cl93
-  0.0121000000000001    0.6750000000000003    0.4232000000000000 # Cl94
-  0.9380000000000001    0.4380000000000001    0.8120000000000003 # Cl95
-  0.0121000000000001    0.1750000000000002    0.9232000000000001 # Cl96
-  0.5620000000000002    0.0620000000000000    0.1879999999999999 # Cl97
-  0.4879000000000002    0.3250000000000002    0.0767999999999999 # Cl98
-  0.5620000000000002    0.5620000000000002    0.6879999999999999 # Cl99
-  0.4879000000000002    0.8250000000000002    0.5768000000000001 # Cl100
-  0.0620000000000000    0.0620000000000000    0.6879999999999999 # Cl101
-  0.9879000000000001    0.3250000000000002    0.5767999999999998 # Cl102
-  0.0620000000000000    0.5620000000000002    0.1879999999999999 # Cl103
-  0.9879000000000001    0.8250000000000002    0.0767999999999999 # Cl104
-  0.1750000000000002    0.8268000000000003    0.7379000000000001 # Cl105
-  0.1750000000000002    0.3267999999999999    0.2379000000000000 # Cl106
-  0.6750000000000000    0.8268000000000003    0.2379000000000000 # Cl107
-  0.6750000000000000    0.3268000000000002    0.7379000000000001 # Cl108
-  0.8250000000000002    0.1732000000000002    0.2621000000000001 # Cl109
-  0.8250000000000002    0.6732000000000004    0.7621000000000003 # Cl110
-  0.3250000000000005    0.1732000000000002    0.7621000000000003 # Cl111
-  0.3250000000000005    0.6732000000000001    0.2621000000000001 # Cl112
-  0.0620000000000000    0.1880000000000001    0.0620000000000000 # Cl113
-  0.9879000000000001    0.0768000000000001    0.3250000000000000 # Cl114
-  0.0620000000000000    0.6880000000000003    0.5620000000000002 # Cl115
-  0.9879000000000001    0.5768000000000001    0.8250000000000002 # Cl116
-  0.5620000000000002    0.1880000000000001    0.5620000000000002 # Cl117
-  0.4879000000000002    0.0768000000000001    0.8250000000000002 # Cl118
-  0.5620000000000002    0.6879999999999999    0.0620000000000000 # Cl119
-  0.4879000000000001    0.5768000000000001    0.3250000000000000 # Cl120
-  0.9380000000000001    0.8120000000000004    0.9380000000000001 # Cl121
-  0.0120999999999998    0.9232000000000001    0.6750000000000000 # Cl122
-  0.9380000000000001    0.3120000000000001    0.4379999999999998 # Cl123
-  0.0120999999999998    0.4232000000000000    0.1750000000000002 # Cl124
-  0.4380000000000003    0.8119999999999999    0.4379999999999998 # Cl125
-  0.5121000000000004    0.9231999999999998    0.1750000000000002 # Cl126
-  0.4380000000000003    0.3120000000000003    0.9380000000000001 # Cl127
-  0.5121000000000002    0.4232000000000004    0.6750000000000000 # Cl128
-  0.0749999999999999    0.3267999999999999    0.0121000000000001 # Cl129
-  0.0750000000000002    0.8268000000000003    0.5121000000000002 # Cl130
-  0.5750000000000001    0.3267999999999999    0.5121000000000002 # Cl131
-  0.5750000000000001    0.8268000000000003    0.0121000000000001 # Cl132
-  0.9250000000000005    0.6732000000000004    0.9879000000000001 # Cl133
-  0.9250000000000003    0.1732000000000002    0.4879000000000001 # Cl134
-  0.4250000000000002    0.6732000000000004    0.4879000000000001 # Cl135
-  0.4250000000000002    0.1732000000000002    0.9879000000000001 # Cl136
-  0.9250000000000005    0.2621000000000001    0.0768000000000001 # Cl137
-  0.9250000000000005    0.7621000000000003    0.5768000000000001 # Cl138
-  0.4250000000000002    0.2621000000000001    0.5768000000000001 # Cl139
-  0.4250000000000002    0.7621000000000003    0.0768000000000001 # Cl140
-  0.0750000000000002    0.7379000000000001    0.9232000000000001 # Cl141
-  0.0749999999999999    0.2379000000000002    0.4232000000000000 # Cl142
-  0.5750000000000002    0.7379000000000001    0.4232000000000000 # Cl143
-  0.5750000000000002    0.2379000000000002    0.9232000000000001 # Cl144
-  0.0768000000000001    0.9250000000000005    0.2621000000000001 # Cl145
-  0.0768000000000001    0.4250000000000002    0.7621000000000000 # Cl146
-  0.5768000000000001    0.9250000000000005    0.7621000000000000 # Cl147
-  0.5768000000000001    0.4250000000000000    0.2621000000000001 # Cl148
-  0.9232000000000001    0.0750000000000002    0.7379000000000001 # Cl149
-  0.9231999999999998    0.5750000000000001    0.2379000000000002 # Cl150
-  0.4232000000000004    0.0749999999999999    0.2379000000000002 # Cl151
-  0.4232000000000004    0.5750000000000001    0.7379000000000001 # Cl152
-  0.1732000000000002    0.3250000000000000    0.2621000000000001 # Cl153
-  0.1732000000000002    0.8250000000000004    0.7621000000000000 # Cl154
-  0.6732000000000004    0.3250000000000002    0.7621000000000000 # Cl155
-  0.6732000000000004    0.8250000000000002    0.2621000000000001 # Cl156
-  0.8268000000000003    0.6750000000000003    0.7379000000000001 # Cl157
-  0.8268000000000003    0.1750000000000002    0.2379000000000002 # Cl158
-  0.3268000000000005    0.6750000000000000    0.2379000000000002 # Cl159
-  0.3268000000000005    0.1750000000000002    0.7379000000000001 # Cl160
-  0.9250000000000005    0.9879000000000001    0.1731999999999999 # Cl161
-  0.9250000000000005    0.4879000000000002    0.6732000000000004 # Cl162
-  0.4250000000000002    0.9879000000000001    0.6732000000000004 # Cl163
-  0.4250000000000000    0.4879000000000001    0.1731999999999999 # Cl164
-  0.0749999999999999    0.0120999999999998    0.8268000000000003 # Cl165
-  0.0749999999999999    0.5121000000000002    0.3268000000000002 # Cl166
-  0.5750000000000002    0.0120999999999998    0.3268000000000002 # Cl167
-  0.5750000000000002    0.5121000000000002    0.8268000000000003 # Cl168
-  0.1732000000000002    0.9250000000000005    0.9879000000000001 # Cl169
-  0.1732000000000002    0.4250000000000002    0.4879000000000001 # Cl170
-  0.6732000000000004    0.9250000000000005    0.4879000000000001 # Cl171
-  0.6732000000000004    0.4250000000000002    0.9879000000000001 # Cl172
-  0.8268000000000003    0.0749999999999999    0.0121000000000001 # Cl173
-  0.8268000000000003    0.5750000000000002    0.5121000000000002 # Cl174
-  0.3268000000000005    0.0749999999999999    0.5121000000000002 # Cl175
-  0.3268000000000005    0.5750000000000001    0.0121000000000001 # Cl176
-  0.3250000000000000    0.9879000000000001    0.0768000000000001 # Cl177
-  0.3250000000000002    0.4879000000000001    0.5768000000000001 # Cl178
-  0.8250000000000002    0.9879000000000001    0.5768000000000001 # Cl179
-  0.8250000000000002    0.4879000000000001    0.0768000000000001 # Cl180
-  0.6750000000000000    0.0121000000000001    0.9232000000000001 # Cl181
-  0.6750000000000000    0.5121000000000002    0.4232000000000000 # Cl182
-  0.1750000000000004    0.0121000000000001    0.4232000000000000 # Cl183
-  0.1750000000000004    0.5121000000000002    0.9232000000000001 # Cl184
-  0.3250000000000000    0.2621000000000001    0.1731999999999999 # Cl185
-  0.3250000000000002    0.7621000000000000    0.6732000000000004 # Cl186
-  0.8250000000000002    0.2621000000000001    0.6732000000000004 # Cl187
-  0.8250000000000002    0.7621000000000000    0.1731999999999999 # Cl188
-  0.6750000000000003    0.7379000000000001    0.8268000000000003 # Cl189
-  0.6750000000000000    0.2379000000000002    0.3268000000000002 # Cl190
-  0.1750000000000004    0.7379000000000001    0.3268000000000002 # Cl191
-  0.1750000000000004    0.2379000000000002    0.8268000000000003 # Cl192
-  0.0768000000000001    0.3250000000000002    0.9879000000000001 # Cl193
-  0.0768000000000001    0.8250000000000002    0.4879000000000001 # Cl194
-  0.5768000000000001    0.3250000000000000    0.4879000000000001 # Cl195
-  0.5768000000000003    0.8250000000000004    0.9879000000000001 # Cl196
-  0.9232000000000001    0.6750000000000000    0.0121000000000001 # Cl197
-  0.9232000000000001    0.1750000000000002    0.5121000000000002 # Cl198
-  0.4232000000000004    0.6750000000000000    0.5121000000000002 # Cl199
-  0.4232000000000004    0.1750000000000002    0.0121000000000001 # Cl200
-  0.3267999999999999    0.0121000000000001    0.0749999999999999 # Cl201
-  0.3268000000000002    0.5121000000000002    0.5750000000000001 # Cl202
-  0.8268000000000003    0.0121000000000001    0.5750000000000001 # Cl203
-  0.8268000000000003    0.5121000000000002    0.0749999999999999 # Cl204
-  0.6732000000000004    0.9879000000000004    0.9250000000000005 # Cl205
-  0.6732000000000004    0.4879000000000002    0.4250000000000002 # Cl206
-  0.1732000000000004    0.9879000000000001    0.4250000000000000 # Cl207
-  0.1732000000000004    0.4879000000000001    0.9250000000000005 # Cl208
-  0.8120000000000003    0.8120000000000003    0.3120000000000001 # Cl209
-  0.9232000000000001    0.7379000000000001    0.5750000000000001 # Cl210
-  0.8120000000000003    0.3120000000000001    0.8120000000000003 # Cl211
-  0.9232000000000001    0.2379000000000000    0.0749999999999999 # Cl212
-  0.3120000000000001    0.8120000000000004    0.8120000000000003 # Cl213
-  0.4232000000000004    0.7379000000000001    0.0749999999999999 # Cl214
-  0.3120000000000001    0.3120000000000001    0.3120000000000001 # Cl215
-  0.4232000000000000    0.2379000000000002    0.5750000000000001 # Cl216
-  0.1879999999999999    0.1879999999999999    0.6879999999999999 # Cl217
-  0.0768000000000001    0.2621000000000001    0.4250000000000000 # Cl218
-  0.1879999999999999    0.6879999999999999    0.1879999999999999 # Cl219
-  0.0768000000000001    0.7621000000000003    0.9250000000000005 # Cl220
-  0.6879999999999999    0.1879999999999999    0.1879999999999999 # Cl221
-  0.5768000000000001    0.2621000000000004    0.9250000000000005 # Cl222
-  0.6880000000000003    0.6880000000000003    0.6879999999999999 # Cl223
-  0.5768000000000001    0.7621000000000000    0.4250000000000002 # Cl224
-  0.7379000000000001    0.1750000000000002    0.8268000000000003 # Cl225
-  0.7379000000000001    0.6750000000000000    0.3267999999999999 # Cl226
-  0.2379000000000000    0.1750000000000002    0.3267999999999999 # Cl227
-  0.2379000000000002    0.6750000000000000    0.8268000000000003 # Cl228
-  0.2621000000000004    0.8250000000000002    0.1732000000000002 # Cl229
-  0.2621000000000004    0.3250000000000002    0.6732000000000001 # Cl230
-  0.7621000000000003    0.8250000000000002    0.6732000000000001 # Cl231
-  0.7621000000000000    0.3250000000000002    0.1732000000000002 # Cl232
-  0.7379000000000001    0.0750000000000002    0.4232000000000000 # Cl233
-  0.7379000000000001    0.5750000000000001    0.9232000000000001 # Cl234
-  0.2379000000000002    0.0750000000000002    0.9232000000000001 # Cl235
-  0.2379000000000002    0.5750000000000001    0.4232000000000000 # Cl236
-  0.2621000000000004    0.9250000000000003    0.5767999999999998 # Cl237
-  0.2621000000000004    0.4250000000000000    0.0767999999999999 # Cl238
-  0.7621000000000000    0.9250000000000005    0.0767999999999999 # Cl239
-  0.7621000000000000    0.4250000000000002    0.5768000000000001 # Cl240
-  0.1750000000000002    0.9232000000000001    0.0121000000000001 # Cl241
-  0.1750000000000002    0.4232000000000004    0.5121000000000002 # Cl242
-  0.6750000000000003    0.9232000000000001    0.5121000000000002 # Cl243
-  0.6750000000000000    0.4232000000000000    0.0121000000000001 # Cl244
-  0.8250000000000002    0.0768000000000001    0.9879000000000001 # Cl245
-  0.8250000000000002    0.5768000000000001    0.4879000000000001 # Cl246
-  0.3250000000000005    0.0768000000000001    0.4879000000000001 # Cl247
-  0.3250000000000005    0.5768000000000001    0.9879000000000001 # Cl248
-  0.0749999999999999    0.9232000000000001    0.2379000000000000 # Cl249
-  0.0749999999999999    0.4232000000000004    0.7379000000000001 # Cl250
-  0.5750000000000002    0.9232000000000004    0.7379000000000001 # Cl251
-  0.5750000000000001    0.4232000000000000    0.2379000000000000 # Cl252
-  0.9250000000000003    0.0768000000000001    0.7621000000000003 # Cl253
-  0.9249999999999999    0.5768000000000001    0.2621000000000001 # Cl254
-  0.4250000000000002    0.0768000000000001    0.2621000000000001 # Cl255
-  0.4250000000000002    0.5768000000000001    0.7621000000000003 # Cl256
-  0.0707000000000001    0.0510999999999999   -0.0289999999999999 # N1
-  0.0707000000000001    0.5511000000000003    0.4710000000000000 # N2
-  0.5707000000000000    0.0510999999999999    0.4710000000000000 # N3
-  0.5707000000000000    0.5510999999999999   -0.0289999999999999 # N4
- -0.0707000000000001   -0.0510999999999999    0.0289999999999999 # N5
- -0.0706999999999998    0.4489000000000002    0.5290000000000000 # N6
-  0.4293000000000001   -0.0510999999999999    0.5290000000000000 # N7
-  0.4293000000000001    0.4489000000000002    0.0289999999999999 # N8
- -0.0510999999999999    0.3207000000000002    0.7210000000000001 # N9
- -0.0510999999999999    0.8207000000000001    0.2210000000000001 # N10
-  0.4489000000000002    0.3207000000000002    0.2210000000000001 # N11
-  0.4489000000000002    0.8207000000000001    0.7210000000000001 # N12
-  0.0511000000000002    0.6793000000000001    0.2790000000000000 # N13
-  0.0511000000000002    0.1793000000000002    0.7790000000000001 # N14
-  0.5511000000000003    0.6793000000000001    0.7790000000000001 # N15
-  0.5510999999999999    0.1793000000000000    0.2790000000000000 # N16
-  0.1793000000000000    0.1989000000000001   -0.0289999999999999 # N17
-  0.1793000000000002    0.6989000000000002    0.4710000000000000 # N18
-  0.6793000000000001    0.1989000000000001    0.4710000000000000 # N19
-  0.6793000000000001    0.6989000000000002   -0.0289999999999999 # N20
-  0.8207000000000001    0.8011000000000004    0.0289999999999999 # N21
-  0.8207000000000001    0.3011000000000000    0.5290000000000000 # N22
-  0.3207000000000002    0.8011000000000004    0.5290000000000000 # N23
-  0.3206999999999999    0.3011000000000000    0.0289999999999999 # N24
-  0.3011000000000000   -0.0706999999999998    0.7210000000000001 # N25
-  0.3011000000000000    0.4293000000000001    0.2210000000000001 # N26
-  0.8011000000000004   -0.0707000000000001    0.2210000000000001 # N27
-  0.8011000000000004    0.4293000000000003    0.7210000000000001 # N28
-  0.6989000000000002    0.0707000000000001    0.2790000000000000 # N29
-  0.6989000000000002    0.5707000000000002    0.7790000000000001 # N30
-  0.1989000000000001    0.0707000000000001    0.7790000000000001 # N31
-  0.1989000000000001    0.5707000000000000    0.2790000000000000 # N32
-  0.3207000000000002    0.0290000000000002    0.8011000000000004 # N33
-  0.3207000000000002    0.5290000000000000    0.3011000000000000 # N34
-  0.8207000000000001    0.0289999999999999    0.3011000000000000 # N35
-  0.8207000000000001    0.5290000000000004    0.8011000000000004 # N36
-  0.6793000000000001   -0.0289999999999999    0.1989000000000001 # N37
-  0.6793000000000001    0.4710000000000002    0.6989000000000002 # N38
-  0.1793000000000000   -0.0289999999999999    0.6989000000000002 # N39
-  0.1793000000000000    0.4710000000000000    0.1989000000000001 # N40
-  0.0707000000000001    0.1989000000000001    0.2790000000000000 # N41
-  0.0707000000000001    0.6989000000000002    0.7790000000000001 # N42
-  0.5707000000000002    0.1989000000000001    0.7790000000000001 # N43
-  0.5707000000000002    0.6989000000000002    0.2790000000000000 # N44
- -0.0706999999999998    0.8011000000000004    0.7210000000000001 # N45
- -0.0706999999999998    0.3011000000000000    0.2210000000000001 # N46
-  0.4293000000000003    0.8011000000000004    0.2210000000000001 # N47
-  0.4293000000000003    0.3011000000000000    0.7210000000000001 # N48
-  0.3207000000000002    0.7210000000000001   -0.0510999999999999 # N49
-  0.3207000000000002    0.2210000000000001    0.4489000000000002 # N50
-  0.8207000000000001    0.7210000000000003    0.4489000000000002 # N51
-  0.8207000000000001    0.2210000000000001   -0.0510999999999999 # N52
-  0.6793000000000001    0.2790000000000000    0.0510999999999999 # N53
-  0.6793000000000001    0.7790000000000001    0.5510999999999999 # N54
-  0.1793000000000002    0.2790000000000002    0.5510999999999999 # N55
-  0.1793000000000000    0.7790000000000001    0.0510999999999999 # N56
-  0.2210000000000001    0.8011000000000004   -0.0707000000000001 # N57
-  0.2210000000000001    0.3011000000000000    0.4293000000000001 # N58
-  0.7210000000000003    0.8011000000000004    0.4293000000000001 # N59
-  0.7210000000000001    0.3011000000000000   -0.0707000000000001 # N60
-  0.7790000000000001    0.1989000000000001    0.0707000000000001 # N61
-  0.7790000000000001    0.6989000000000002    0.5707000000000000 # N62
-  0.2790000000000000    0.1989000000000001    0.5707000000000000 # N63
-  0.2790000000000000    0.6989000000000002    0.0707000000000001 # N64
-  0.1793000000000000    0.0510999999999999    0.2790000000000000 # N65
-  0.1793000000000002    0.5511000000000003    0.7790000000000001 # N66
-  0.6793000000000001    0.0510999999999999    0.7790000000000001 # N67
-  0.6793000000000001    0.5510999999999999    0.2790000000000000 # N68
-  0.8207000000000001   -0.0510999999999999    0.7210000000000001 # N69
-  0.8207000000000001    0.4489000000000002    0.2210000000000001 # N70
-  0.3206999999999999   -0.0510999999999999    0.2210000000000001 # N71
-  0.3207000000000002    0.4489000000000002    0.7210000000000001 # N72
-  0.0290000000000002    0.3011000000000000    0.8207000000000001 # N73
-  0.0290000000000002    0.8011000000000004    0.3206999999999999 # N74
-  0.5290000000000000    0.3011000000000000    0.3206999999999999 # N75
-  0.5290000000000004    0.8011000000000005    0.8207000000000001 # N76
- -0.0289999999999999    0.6989000000000002    0.1793000000000000 # N77
- -0.0289999999999999    0.1989000000000001    0.6793000000000001 # N78
-  0.4710000000000002    0.6989000000000002    0.6793000000000001 # N79
-  0.4710000000000000    0.1989000000000001    0.1793000000000000 # N80
- -0.0289999999999999    0.0707000000000001    0.0510999999999999 # N81
- -0.0289999999999999    0.5707000000000002    0.5510999999999999 # N82
-  0.4710000000000000    0.0707000000000001    0.5510999999999999 # N83
-  0.4710000000000000    0.5707000000000000    0.0510999999999999 # N84
-  0.0289999999999999   -0.0707000000000001   -0.0510999999999999 # N85
-  0.0290000000000002    0.4293000000000003    0.4489000000000002 # N86
-  0.5290000000000000   -0.0706999999999998    0.4489000000000002 # N87
-  0.5290000000000000    0.4293000000000001   -0.0510999999999999 # N88
-  0.0510999999999999   -0.0289999999999999    0.0707000000000001 # N89
-  0.0511000000000002    0.4710000000000002    0.5707000000000000 # N90
-  0.5510999999999999   -0.0289999999999999    0.5707000000000000 # N91
-  0.5510999999999999    0.4710000000000000    0.0707000000000001 # N92
- -0.0510999999999999    0.0289999999999999   -0.0707000000000001 # N93
- -0.0510999999999999    0.5290000000000004    0.4293000000000001 # N94
-  0.4489000000000002    0.0290000000000002    0.4293000000000001 # N95
-  0.4489000000000002    0.5290000000000000   -0.0707000000000001 # N96
-  0.1989000000000001    0.2790000000000000    0.0707000000000001 # N97
-  0.1989000000000001    0.7790000000000001    0.5707000000000000 # N98
-  0.6989000000000002    0.2790000000000002    0.5707000000000000 # N99
-  0.6989000000000002    0.7790000000000001    0.0707000000000001 # N100
-  0.8011000000000004    0.7210000000000001   -0.0707000000000001 # N101
-  0.8011000000000004    0.2210000000000001    0.4293000000000001 # N102
-  0.3011000000000000    0.7210000000000003    0.4293000000000001 # N103
-  0.3011000000000000    0.2210000000000001   -0.0707000000000001 # N104
- -0.0289999999999999    0.1793000000000000    0.1989000000000001 # N105
- -0.0289999999999999    0.6793000000000001    0.6989000000000002 # N106
-  0.4710000000000002    0.1793000000000002    0.6989000000000002 # N107
-  0.4710000000000002    0.6793000000000001    0.1989000000000001 # N108
-  0.0289999999999999    0.8207000000000002    0.8011000000000004 # N109
-  0.0289999999999999    0.3207000000000002    0.3011000000000000 # N110
-  0.5290000000000004    0.8207000000000001    0.3011000000000000 # N111
-  0.5290000000000004    0.3207000000000002    0.8011000000000004 # N112
-  0.1989000000000001   -0.0289999999999999    0.1793000000000000 # N113
-  0.1989000000000001    0.4710000000000002    0.6793000000000001 # N114
-  0.6989000000000002   -0.0289999999999999    0.6793000000000001 # N115
-  0.6989000000000002    0.4710000000000000    0.1793000000000000 # N116
-  0.8011000000000004    0.0289999999999999    0.8207000000000001 # N117
-  0.8011000000000004    0.5290000000000000    0.3206999999999999 # N118
-  0.3011000000000000    0.0289999999999999    0.3206999999999999 # N119
-  0.3011000000000000    0.5290000000000004    0.8207000000000001 # N120
-  0.2790000000000000    0.1793000000000000    0.0510999999999999 # N121
-  0.2790000000000002    0.6793000000000001    0.5510999999999999 # N122
-  0.7790000000000001    0.1793000000000002    0.5510999999999999 # N123
-  0.7790000000000001    0.6793000000000001    0.0510999999999999 # N124
-  0.7210000000000003    0.8207000000000001   -0.0510999999999999 # N125
-  0.7210000000000001    0.3207000000000002    0.4489000000000002 # N126
-  0.2210000000000001    0.8207000000000001    0.4489000000000002 # N127
-  0.2210000000000001    0.3206999999999999   -0.0510999999999999 # N128
-  0.2790000000000000    0.0707000000000001    0.1989000000000001 # N129
-  0.2790000000000002    0.5707000000000002    0.6989000000000002 # N130
-  0.7790000000000001    0.0707000000000001    0.6989000000000002 # N131
-  0.7790000000000001    0.5707000000000000    0.1989000000000001 # N132
-  0.7210000000000003   -0.0706999999999998    0.8011000000000004 # N133
-  0.7210000000000001    0.4293000000000001    0.3011000000000000 # N134
-  0.2210000000000001   -0.0706999999999998    0.3011000000000000 # N135
-  0.2210000000000001    0.4293000000000003    0.8011000000000004 # N136
-  0.0510999999999999    0.2790000000000000    0.1793000000000000 # N137
-  0.0510999999999999    0.7790000000000001    0.6793000000000001 # N138
-  0.5511000000000003    0.2790000000000002    0.6793000000000001 # N139
-  0.5511000000000003    0.7790000000000001    0.1793000000000000 # N140
- -0.0510999999999999    0.7210000000000003    0.8207000000000001 # N141
- -0.0510999999999999    0.2210000000000001    0.3206999999999999 # N142
-  0.4489000000000002    0.7210000000000001    0.3206999999999999 # N143
-  0.4489000000000002    0.2210000000000001    0.8207000000000001 # N144
-  0.3011000000000000    0.8207000000000001    0.0289999999999999 # N145
-  0.3011000000000000    0.3207000000000002    0.5290000000000000 # N146
-  0.8011000000000004    0.8207000000000001    0.5290000000000000 # N147
-  0.8011000000000004    0.3206999999999999    0.0289999999999999 # N148
-  0.6989000000000002    0.1793000000000000   -0.0289999999999999 # N149
-  0.6989000000000002    0.6793000000000001    0.4710000000000000 # N150
-  0.1989000000000001    0.1793000000000002    0.4710000000000000 # N151
-  0.1989000000000001    0.6793000000000001   -0.0289999999999999 # N152
- -0.0510999999999999   -0.0706999999999998    0.5290000000000000 # N153
- -0.0510999999999999    0.4293000000000001    0.0289999999999999 # N154
-  0.4489000000000002   -0.0707000000000001    0.0289999999999999 # N155
-  0.4489000000000002    0.4293000000000003    0.5290000000000000 # N156
-  0.0510999999999999    0.0707000000000001    0.4710000000000000 # N157
-  0.0510999999999999    0.5707000000000000   -0.0289999999999999 # N158
-  0.5510999999999999    0.0707000000000001   -0.0289999999999999 # N159
-  0.5510999999999999    0.5707000000000002    0.4710000000000000 # N160
- -0.0706999999999998    0.2210000000000001    0.8011000000000004 # N161
- -0.0706999999999998    0.7210000000000001    0.3011000000000000 # N162
-  0.4293000000000001    0.2210000000000001    0.3011000000000000 # N163
-  0.4293000000000003    0.7210000000000003    0.8011000000000004 # N164
-  0.0707000000000001    0.7790000000000001    0.1989000000000001 # N165
-  0.0707000000000001    0.2790000000000002    0.6989000000000002 # N166
-  0.5707000000000002    0.7790000000000001    0.6989000000000002 # N167
-  0.5707000000000000    0.2790000000000000    0.1989000000000001 # N168
- -0.0707000000000001    0.0290000000000002    0.4489000000000002 # N169
- -0.0707000000000001    0.5290000000000000   -0.0510999999999999 # N170
-  0.4293000000000001    0.0289999999999999   -0.0510999999999999 # N171
-  0.4293000000000001    0.5290000000000004    0.4489000000000002 # N172
-  0.0707000000000001   -0.0289999999999999    0.5510999999999999 # N173
-  0.0707000000000001    0.4710000000000000    0.0510999999999999 # N174
-  0.5707000000000000   -0.0289999999999999    0.0510999999999999 # N175
-  0.5707000000000000    0.4710000000000002    0.5510999999999999 # N176
-  0.2210000000000001   -0.0510999999999999    0.8207000000000001 # N177
-  0.2210000000000001    0.4489000000000002    0.3206999999999999 # N178
-  0.7210000000000001   -0.0510999999999999    0.3206999999999999 # N179
-  0.7210000000000003    0.4489000000000002    0.8207000000000001 # N180
-  0.7790000000000001    0.0510999999999999    0.1793000000000000 # N181
-  0.7790000000000001    0.5511000000000003    0.6793000000000001 # N182
-  0.2790000000000000    0.0511000000000002    0.6793000000000001 # N183
-  0.2790000000000000    0.5510999999999999    0.1793000000000000 # N184
-  0.0289999999999999   -0.0510999999999999    0.4293000000000001 # N185
-  0.0289999999999999    0.4489000000000002   -0.0707000000000001 # N186
-  0.5290000000000000   -0.0510999999999999   -0.0707000000000001 # N187
-  0.5290000000000000    0.4489000000000002    0.4293000000000001 # N188
- -0.0289999999999999    0.0511000000000002    0.5707000000000000 # N189
- -0.0289999999999999    0.5510999999999999    0.0707000000000001 # N190
-  0.4710000000000000    0.0510999999999999    0.0707000000000001 # N191
-  0.4710000000000000    0.5511000000000003    0.5707000000000000 # N192
diff --git a/test/functional/python/data/cubic/POSCAR-229 b/test/functional/python/data/cubic/POSCAR-229
deleted file mode 100644
index 354f826fa..000000000
--- a/test/functional/python/data/cubic/POSCAR-229
+++ /dev/null
@@ -1,409 +0,0 @@
-$cell vectors
-1.0
- 18.2699914032018427    0.0000000000000000    0.0000000000000000
-  0.0000000000000000   18.2699914032018427    0.0000000000000000
-  0.0000000000000000    0.0000000000000000   18.2699914032018427
- 90 96 216
-Direct
-  0.0000000000000000    0.1510000000000001    0.3100000000000001 # Ba1
-  0.0000000000000000    0.3639999999999999    0.3639999999999999 # Ba2
-  0.1770000000000001    0.1770000000000001    0.1770000000000001 # Ba3
-  0.0000000000000000    0.0000000000000000    0.0000000000000000 # Ba4
-  0.5000000000000002    0.6509999999999999    0.8099999999999999 # Ba5
-  0.5000000000000002    0.8640000000000001    0.8640000000000001 # Ba6
-  0.6770000000000000    0.6770000000000003    0.6770000000000000 # Ba7
-  0.0000000000000000    0.8489999999999999    0.6899999999999999 # Ba8
-  0.0000000000000000    0.6360000000000001    0.6360000000000001 # Ba9
-  0.8230000000000003    0.8230000000000000    0.8230000000000000 # Ba10
-  0.4999999999999999    0.3490000000000000    0.1900000000000001 # Ba11
-  0.4999999999999999    0.1359999999999999    0.1359999999999999 # Ba12
-  0.3230000000000001    0.3230000000000001    0.3230000000000001 # Ba13
-  0.8489999999999999    0.0000000000000000    0.3100000000000001 # Ba14
-  0.6360000000000001    0.0000000000000000    0.3639999999999999 # Ba15
-  0.8230000000000000    0.1770000000000001    0.1770000000000001 # Ba16
-  0.3490000000000000    0.5000000000000002    0.8099999999999999 # Ba17
-  0.1360000000000002    0.5000000000000002    0.8640000000000001 # Ba18
-  0.3230000000000001    0.6770000000000003    0.6770000000000000 # Ba19
-  0.1510000000000001    0.0000000000000000    0.6899999999999999 # Ba20
-  0.3639999999999999    0.0000000000000000    0.6360000000000001 # Ba21
-  0.1770000000000001    0.8230000000000000    0.8230000000000000 # Ba22
-  0.6509999999999999    0.4999999999999999    0.1900000000000001 # Ba23
-  0.8640000000000001    0.4999999999999999    0.1359999999999999 # Ba24
-  0.6770000000000000    0.3230000000000001    0.3230000000000001 # Ba25
-  0.0000000000000000    0.8489999999999999    0.3100000000000001 # Ba26
-  0.0000000000000000    0.6360000000000001    0.3639999999999999 # Ba27
-  0.8230000000000000    0.8230000000000000    0.1770000000000001 # Ba28
-  0.5000000000000002    0.3490000000000000    0.8099999999999999 # Ba29
-  0.3230000000000001    0.3230000000000001    0.6770000000000000 # Ba30
-  0.0000000000000000    0.1510000000000001    0.6899999999999999 # Ba31
-  0.0000000000000000    0.3639999999999999    0.6360000000000001 # Ba32
-  0.1770000000000001    0.1770000000000001    0.8230000000000000 # Ba33
-  0.4999999999999999    0.6509999999999999    0.1900000000000001 # Ba34
-  0.5000000000000002    0.8640000000000001    0.1359999999999999 # Ba35
-  0.6770000000000000    0.6770000000000000    0.3230000000000001 # Ba36
-  0.1510000000000001    0.0000000000000000    0.3100000000000001 # Ba37
-  0.3639999999999999    0.0000000000000000    0.3639999999999999 # Ba38
-  0.1770000000000001    0.8230000000000000    0.1770000000000001 # Ba39
-  0.6509999999999999    0.5000000000000002    0.8099999999999999 # Ba40
-  0.8640000000000001    0.5000000000000002    0.8640000000000001 # Ba41
-  0.8489999999999999    0.0000000000000000    0.6899999999999999 # Ba42
-  0.6360000000000001    0.0000000000000000    0.6360000000000001 # Ba43
-  0.8230000000000000    0.1770000000000001    0.8230000000000000 # Ba44
-  0.3490000000000000    0.4999999999999999    0.1900000000000001 # Ba45
-  0.1359999999999999    0.4999999999999999    0.1359999999999999 # Ba46
-  0.3230000000000001    0.6770000000000000    0.3230000000000001 # Ba47
-  0.0000000000000000    0.6899999999999999    0.1510000000000001 # Ba48
-  0.4999999999999999    0.1900000000000001    0.6509999999999999 # Ba49
-  0.5000000000000002    0.1360000000000002    0.8640000000000001 # Ba50
-  0.6770000000000000    0.3230000000000001    0.6770000000000000 # Ba51
-  0.4999999999999999    0.5000000000000002    0.4999999999999999 # Ba52
-  0.0000000000000000    0.3100000000000001    0.8489999999999999 # Ba53
-  0.5000000000000002    0.8099999999999999    0.3490000000000000 # Ba54
-  0.3100000000000001    0.1510000000000001    0.0000000000000000 # Ba55
-  0.3639999999999999    0.3639999999999999    0.0000000000000000 # Ba56
-  0.8099999999999999    0.6509999999999999    0.4999999999999999 # Ba57
-  0.8640000000000001    0.8640000000000001    0.4999999999999999 # Ba58
-  0.6899999999999999    0.8489999999999999    0.0000000000000000 # Ba59
-  0.6360000000000001    0.6360000000000001    0.0000000000000000 # Ba60
-  0.1900000000000001    0.3490000000000000    0.4999999999999999 # Ba61
-  0.1359999999999999    0.1359999999999999    0.4999999999999999 # Ba62
-  0.6899999999999999    0.1510000000000001    0.0000000000000000 # Ba63
-  0.6360000000000001    0.3639999999999999    0.0000000000000000 # Ba64
-  0.1900000000000001    0.6509999999999999    0.4999999999999999 # Ba65
-  0.1360000000000002    0.8640000000000001    0.4999999999999999 # Ba66
-  0.3100000000000001    0.8489999999999999    0.0000000000000000 # Ba67
-  0.3639999999999999    0.6360000000000001    0.0000000000000000 # Ba68
-  0.8099999999999999    0.3490000000000000    0.4999999999999999 # Ba69
-  0.8640000000000001    0.1359999999999999    0.4999999999999999 # Ba70
-  0.3100000000000001    0.0000000000000000    0.1510000000000001 # Ba71
-  0.8099999999999999    0.5000000000000002    0.6509999999999999 # Ba72
-  0.6899999999999999    0.0000000000000000    0.8489999999999999 # Ba73
-  0.1900000000000001    0.4999999999999999    0.3490000000000000 # Ba74
-  0.1510000000000001    0.3100000000000001    0.0000000000000000 # Ba75
-  0.6509999999999999    0.8100000000000002    0.4999999999999999 # Ba76
-  0.8489999999999999    0.6899999999999999    0.0000000000000000 # Ba77
-  0.3490000000000000    0.1900000000000001    0.4999999999999999 # Ba78
-  0.3100000000000001    0.0000000000000000    0.8489999999999999 # Ba79
-  0.8099999999999999    0.4999999999999999    0.3490000000000000 # Ba80
-  0.6899999999999999    0.0000000000000000    0.1510000000000001 # Ba81
-  0.1900000000000001    0.5000000000000002    0.6509999999999999 # Ba82
-  0.8489999999999999    0.3100000000000001    0.0000000000000000 # Ba83
-  0.3490000000000000    0.8100000000000002    0.4999999999999999 # Ba84
-  0.1510000000000001    0.6899999999999999    0.0000000000000000 # Ba85
-  0.6509999999999999    0.1900000000000001    0.4999999999999999 # Ba86
-  0.0000000000000000    0.3100000000000001    0.1510000000000001 # Ba87
-  0.5000000000000002    0.8100000000000002    0.6509999999999999 # Ba88
-  0.0000000000000000    0.6899999999999999    0.8489999999999999 # Ba89
-  0.4999999999999999    0.1900000000000001    0.3490000000000000 # Ba90
-  0.2499999999999999    0.1500000000000000    0.3499999999999999 # Cu1
-  0.0000000000000000    0.1250000000000001    0.1250000000000001 # Cu2
-  0.2060000000000001    0.0000000000000000    0.0000000000000000 # Cu3
-  0.4300000000000000    0.0000000000000000    0.0000000000000000 # Cu4
-  0.7500000000000001    0.6500000000000001    0.8500000000000000 # Cu5
-  0.4999999999999999    0.6250000000000000    0.6250000000000000 # Cu6
-  0.7500000000000001    0.8500000000000000    0.6499999999999999 # Cu7
-  0.0000000000000000    0.8750000000000002    0.8749999999999999 # Cu8
-  0.7939999999999999    0.0000000000000000    0.0000000000000000 # Cu9
-  0.5700000000000000    0.0000000000000000    0.0000000000000000 # Cu10
-  0.2499999999999999    0.3499999999999999    0.1500000000000000 # Cu11
-  0.4999999999999999    0.3750000000000001    0.3750000000000001 # Cu12
-  0.2940000000000001    0.5000000000000002    0.4999999999999999 # Cu13
-  0.0700000000000001    0.5000000000000002    0.4999999999999999 # Cu14
-  0.8500000000000000    0.2499999999999999    0.3499999999999999 # Cu15
-  0.8749999999999999    0.0000000000000000    0.1250000000000001 # Cu16
-  0.0000000000000000    0.2060000000000001    0.0000000000000000 # Cu17
-  0.0000000000000000    0.4300000000000000    0.0000000000000000 # Cu18
-  0.3500000000000001    0.7500000000000001    0.8500000000000000 # Cu19
-  0.3750000000000001    0.5000000000000002    0.6250000000000000 # Cu20
-  0.4999999999999999    0.7059999999999998    0.4999999999999999 # Cu21
-  0.5000000000000002    0.9299999999999999    0.4999999999999999 # Cu22
-  0.1500000000000000    0.7500000000000001    0.6499999999999999 # Cu23
-  0.1250000000000001    0.0000000000000000    0.8749999999999999 # Cu24
-  0.0000000000000000    0.7939999999999999    0.0000000000000000 # Cu25
-  0.0000000000000000    0.5700000000000000    0.0000000000000000 # Cu26
-  0.6500000000000001    0.2499999999999999    0.1500000000000000 # Cu27
-  0.6250000000000000    0.4999999999999999    0.3750000000000001 # Cu28
-  0.4999999999999999    0.2940000000000001    0.4999999999999999 # Cu29
-  0.4999999999999999    0.0700000000000001    0.4999999999999999 # Cu30
-  0.7500000000000001    0.8500000000000000    0.3499999999999999 # Cu31
-  0.2499999999999999    0.3500000000000001    0.8500000000000000 # Cu32
-  0.2499999999999999    0.1500000000000000    0.6500000000000001 # Cu33
-  0.0000000000000000    0.1250000000000001    0.8749999999999999 # Cu34
-  0.7500000000000001    0.6500000000000001    0.1500000000000000 # Cu35
-  0.4999999999999999    0.6250000000000000    0.3750000000000001 # Cu36
-  0.1500000000000000    0.7500000000000001    0.3499999999999999 # Cu37
-  0.1250000000000001    0.0000000000000000    0.1250000000000001 # Cu38
-  0.6500000000000001    0.2500000000000002    0.8500000000000000 # Cu39
-  0.6250000000000000    0.5000000000000002    0.6250000000000000 # Cu40
-  0.8500000000000000    0.2499999999999999    0.6500000000000001 # Cu41
-  0.8750000000000002    0.0000000000000000    0.8749999999999999 # Cu42
-  0.3500000000000001    0.7500000000000001    0.1500000000000000 # Cu43
-  0.3750000000000001    0.4999999999999999    0.3750000000000001 # Cu44
-  0.2499999999999999    0.6500000000000001    0.1500000000000000 # Cu45
-  0.0000000000000000    0.8749999999999999    0.1250000000000001 # Cu46
-  0.7500000000000001    0.1500000000000000    0.6500000000000001 # Cu47
-  0.4999999999999999    0.3750000000000001    0.6250000000000000 # Cu48
-  0.7059999999999998    0.5000000000000002    0.4999999999999999 # Cu49
-  0.9299999999999999    0.5000000000000002    0.4999999999999999 # Cu50
-  0.7500000000000001    0.3500000000000001    0.8500000000000000 # Cu51
-  0.2499999999999999    0.8500000000000000    0.3499999999999999 # Cu52
-  0.2500000000000002    0.8500000000000000    0.6499999999999999 # Cu53
-  0.7500000000000001    0.3499999999999999    0.1500000000000000 # Cu54
-  0.7500000000000001    0.1500000000000000    0.3499999999999999 # Cu55
-  0.2500000000000002    0.6500000000000001    0.8500000000000000 # Cu56
-  0.3500000000000001    0.1500000000000000    0.7500000000000001 # Cu57
-  0.1250000000000001    0.1250000000000001    0.0000000000000000 # Cu58
-  0.0000000000000000    0.0000000000000000    0.7939999999999999 # Cu59
-  0.0000000000000000    0.0000000000000000    0.5700000000000000 # Cu60
-  0.8500000000000000    0.6500000000000001    0.2499999999999999 # Cu61
-  0.6250000000000000    0.6250000000000000    0.4999999999999999 # Cu62
-  0.4999999999999999    0.4999999999999999    0.2940000000000001 # Cu63
-  0.4999999999999999    0.4999999999999999    0.0700000000000001 # Cu64
-  0.6500000000000001    0.8500000000000000    0.2499999999999999 # Cu65
-  0.8750000000000002    0.8749999999999999    0.0000000000000000 # Cu66
-  0.0000000000000000    0.0000000000000000    0.2060000000000001 # Cu67
-  0.0000000000000000    0.0000000000000000    0.4300000000000000 # Cu68
-  0.1500000000000000    0.3500000000000001    0.7500000000000001 # Cu69
-  0.3750000000000001    0.3750000000000001    0.4999999999999999 # Cu70
-  0.4999999999999999    0.5000000000000002    0.7059999999999998 # Cu71
-  0.5000000000000002    0.5000000000000002    0.9299999999999999 # Cu72
-  0.6500000000000001    0.1500000000000000    0.2499999999999999 # Cu73
-  0.8749999999999999    0.1250000000000001    0.0000000000000000 # Cu74
-  0.1500000000000000    0.6500000000000001    0.7500000000000001 # Cu75
-  0.3750000000000001    0.6250000000000000    0.4999999999999999 # Cu76
-  0.3500000000000001    0.8500000000000000    0.7499999999999997 # Cu77
-  0.1250000000000001    0.8749999999999999    0.0000000000000000 # Cu78
-  0.8500000000000000    0.3500000000000001    0.2499999999999999 # Cu79
-  0.6250000000000000    0.3750000000000001    0.4999999999999999 # Cu80
-  0.3499999999999999    0.2499999999999999    0.1500000000000000 # Cu81
-  0.8500000000000000    0.7500000000000004    0.6499999999999999 # Cu82
-  0.6500000000000001    0.7500000000000001    0.8500000000000000 # Cu83
-  0.1500000000000000    0.2499999999999999    0.3499999999999999 # Cu84
-  0.1500000000000000    0.3500000000000001    0.2499999999999999 # Cu85
-  0.6500000000000001    0.8500000000000000    0.7500000000000001 # Cu86
-  0.8500000000000000    0.6500000000000001    0.7499999999999997 # Cu87
-  0.3499999999999999    0.1500000000000000    0.2499999999999999 # Cu88
-  0.8500000000000000    0.3500000000000001    0.7500000000000001 # Cu89
-  0.3500000000000001    0.8500000000000000    0.2499999999999999 # Cu90
-  0.1500000000000000    0.6500000000000001    0.2499999999999999 # Cu91
-  0.6500000000000001    0.1500000000000000    0.7500000000000001 # Cu92
-  0.6500000000000001    0.7500000000000001    0.1500000000000000 # Cu93
-  0.1500000000000000    0.2499999999999999    0.6500000000000001 # Cu94
-  0.3500000000000001    0.2500000000000002    0.8500000000000000 # Cu95
-  0.8500000000000000    0.7500000000000001    0.3499999999999999 # Cu96
-  0.0720000000000000    0.0720000000000000    0.1860000000000000 # O1
-  0.1440000000000000    0.1440000000000000    0.3430000000000000 # O2
-  0.2670000000000000    0.2670000000000000    0.0850000000000000 # O3
-  0.2499999999999999    0.0000000000000000    0.4999999999999999 # O4
-  0.3379999999999999    0.0000000000000000    0.0000000000000000 # O5
-  0.0000000000000000    0.1120000000000001    0.4400000000000000 # O6
-  0.5720000000000000    0.5720000000000003    0.6859999999999998 # O7
-  0.6439999999999999    0.6439999999999999    0.8430000000000000 # O8
-  0.7670000000000001    0.7670000000000001    0.5849999999999999 # O9
-  0.7500000000000001    0.4999999999999999    0.0000000000000000 # O10
-  0.5000000000000002    0.6120000000000000    0.9399999999999999 # O11
-  0.9280000000000000    0.9280000000000000    0.8140000000000001 # O12
-  0.8560000000000003    0.8560000000000003    0.6569999999999999 # O13
-  0.7330000000000000    0.7330000000000000    0.9149999999999999 # O14
-  0.6619999999999998    0.0000000000000000    0.0000000000000000 # O15
-  0.0000000000000000    0.8880000000000000    0.5600000000000001 # O16
-  0.4280000000000002    0.4280000000000002    0.3140000000000001 # O17
-  0.3560000000000001    0.3560000000000001    0.1570000000000001 # O18
-  0.2329999999999998    0.2329999999999998    0.4150000000000001 # O19
-  0.2499999999999999    0.4999999999999999    0.0000000000000000 # O20
-  0.1619999999999999    0.5000000000000002    0.4999999999999999 # O21
-  0.4999999999999999    0.3880000000000001    0.0600000000000001 # O22
-  0.9280000000000000    0.0720000000000000    0.1860000000000000 # O23
-  0.8560000000000000    0.1440000000000000    0.3430000000000000 # O24
-  0.7330000000000000    0.2670000000000000    0.0850000000000000 # O25
-  0.0000000000000000    0.2499999999999999    0.4999999999999999 # O26
-  0.0000000000000000    0.3379999999999999    0.0000000000000000 # O27
-  0.8880000000000000    0.0000000000000000    0.4400000000000000 # O28
-  0.4280000000000002    0.5720000000000003    0.6859999999999998 # O29
-  0.3560000000000001    0.6439999999999999    0.8430000000000000 # O30
-  0.2330000000000002    0.7670000000000001    0.5849999999999999 # O31
-  0.4999999999999999    0.7500000000000001    0.0000000000000000 # O32
-  0.5000000000000002    0.8380000000000001    0.4999999999999999 # O33
-  0.3880000000000001    0.5000000000000002    0.9399999999999999 # O34
-  0.0720000000000000    0.9280000000000000    0.8140000000000001 # O35
-  0.1440000000000000    0.8560000000000003    0.6569999999999999 # O36
-  0.2670000000000000    0.7330000000000000    0.9149999999999999 # O37
-  0.0000000000000000    0.7500000000000001    0.4999999999999999 # O38
-  0.0000000000000000    0.6619999999999998    0.0000000000000000 # O39
-  0.1120000000000001    0.0000000000000000    0.5600000000000001 # O40
-  0.5720000000000000    0.4280000000000002    0.3140000000000001 # O41
-  0.6439999999999999    0.3560000000000001    0.1570000000000001 # O42
-  0.7670000000000001    0.2329999999999998    0.4150000000000001 # O43
-  0.4999999999999999    0.2499999999999999    0.0000000000000000 # O44
-  0.4999999999999999    0.1619999999999999    0.4999999999999999 # O45
-  0.6120000000000000    0.4999999999999999    0.0600000000000001 # O46
-  0.9280000000000000    0.9280000000000000    0.1860000000000000 # O47
-  0.8560000000000003    0.8560000000000000    0.3430000000000000 # O48
-  0.7330000000000000    0.7330000000000000    0.0850000000000000 # O49
-  0.0000000000000000    0.8880000000000000    0.4400000000000000 # O50
-  0.4280000000000002    0.4280000000000002    0.6859999999999998 # O51
-  0.3560000000000001    0.3560000000000001    0.8430000000000000 # O52
-  0.2329999999999998    0.2329999999999998    0.5849999999999999 # O53
-  0.5000000000000002    0.3880000000000001    0.9399999999999999 # O54
-  0.0720000000000000    0.0720000000000000    0.8140000000000001 # O55
-  0.1440000000000000    0.1440000000000000    0.6569999999999999 # O56
-  0.2670000000000000    0.2670000000000000    0.9149999999999999 # O57
-  0.0000000000000000    0.1120000000000001    0.5600000000000001 # O58
-  0.5720000000000000    0.5720000000000000    0.3140000000000001 # O59
-  0.6439999999999999    0.6439999999999999    0.1570000000000001 # O60
-  0.7670000000000001    0.7670000000000001    0.4150000000000001 # O61
-  0.4999999999999999    0.6120000000000000    0.0600000000000001 # O62
-  0.0720000000000000    0.9280000000000000    0.1860000000000000 # O63
-  0.1440000000000000    0.8560000000000000    0.3430000000000000 # O64
-  0.2670000000000000    0.7330000000000000    0.0850000000000000 # O65
-  0.1120000000000001    0.0000000000000000    0.4400000000000000 # O66
-  0.5720000000000000    0.4280000000000002    0.6859999999999998 # O67
-  0.6439999999999999    0.3560000000000001    0.8430000000000000 # O68
-  0.7670000000000001    0.2329999999999998    0.5849999999999999 # O69
-  0.6120000000000000    0.5000000000000002    0.9399999999999999 # O70
-  0.9280000000000000    0.0720000000000000    0.8140000000000001 # O71
-  0.8560000000000000    0.1440000000000000    0.6569999999999999 # O72
-  0.7330000000000000    0.2670000000000000    0.9149999999999999 # O73
-  0.8880000000000000    0.0000000000000000    0.5600000000000001 # O74
-  0.4280000000000002    0.5720000000000000    0.3140000000000001 # O75
-  0.3560000000000001    0.6439999999999999    0.1570000000000001 # O76
-  0.2330000000000002    0.7670000000000001    0.4150000000000001 # O77
-  0.3880000000000001    0.4999999999999999    0.0600000000000001 # O78
-  0.0720000000000000    0.8140000000000001    0.0720000000000000 # O79
-  0.1440000000000000    0.6569999999999999    0.1440000000000000 # O80
-  0.2670000000000000    0.9150000000000004    0.2670000000000000 # O81
-  0.0000000000000000    0.5600000000000001    0.1120000000000001 # O82
-  0.5720000000000000    0.3140000000000001    0.5720000000000000 # O83
-  0.6439999999999999    0.1570000000000001    0.6439999999999999 # O84
-  0.7669999999999998    0.4150000000000001    0.7670000000000001 # O85
-  0.7500000000000001    0.0000000000000000    0.4999999999999999 # O86
-  0.8380000000000001    0.5000000000000002    0.4999999999999999 # O87
-  0.4999999999999999    0.0600000000000001    0.6120000000000000 # O88
-  0.9280000000000000    0.1860000000000000    0.9280000000000000 # O89
-  0.8560000000000003    0.3430000000000000    0.8560000000000000 # O90
-  0.7330000000000000    0.0850000000000000    0.7330000000000000 # O91
-  0.0000000000000000    0.4400000000000000    0.8880000000000000 # O92
-  0.4280000000000002    0.6859999999999998    0.4280000000000002 # O93
-  0.3560000000000001    0.8430000000000002    0.3560000000000001 # O94
-  0.2329999999999998    0.5849999999999999    0.2329999999999998 # O95
-  0.5000000000000002    0.9399999999999999    0.3880000000000001 # O96
-  0.0720000000000000    0.1860000000000000    0.9280000000000000 # O97
-  0.1440000000000000    0.3430000000000000    0.8560000000000000 # O98
-  0.2670000000000000    0.0850000000000000    0.7330000000000000 # O99
-  0.5720000000000000    0.6859999999999998    0.4280000000000002 # O100
-  0.6439999999999999    0.8430000000000000    0.3560000000000001 # O101
-  0.7670000000000001    0.5849999999999999    0.2329999999999998 # O102
-  0.9280000000000000    0.8140000000000001    0.0720000000000000 # O103
-  0.8560000000000003    0.6569999999999999    0.1440000000000000 # O104
-  0.7330000000000000    0.9149999999999999    0.2670000000000000 # O105
-  0.4280000000000002    0.3140000000000001    0.5720000000000000 # O106
-  0.3560000000000001    0.1570000000000001    0.6439999999999999 # O107
-  0.2330000000000002    0.4150000000000001    0.7670000000000001 # O108
-  0.1860000000000000    0.0720000000000000    0.9280000000000000 # O109
-  0.3430000000000000    0.1440000000000000    0.8560000000000000 # O110
-  0.0850000000000000    0.2670000000000000    0.7330000000000000 # O111
-  0.4999999999999999    0.0000000000000000    0.7500000000000001 # O112
-  0.0000000000000000    0.0000000000000000    0.6619999999999998 # O113
-  0.4400000000000000    0.1120000000000001    0.0000000000000000 # O114
-  0.6859999999999998    0.5720000000000000    0.4280000000000002 # O115
-  0.8430000000000002    0.6439999999999999    0.3560000000000001 # O116
-  0.5849999999999999    0.7670000000000001    0.2329999999999998 # O117
-  0.0000000000000000    0.4999999999999999    0.2499999999999999 # O118
-  0.4999999999999999    0.4999999999999999    0.1619999999999999 # O119
-  0.9399999999999999    0.6120000000000000    0.4999999999999999 # O120
-  0.8140000000000003    0.9280000000000000    0.0720000000000000 # O121
-  0.6570000000000003    0.8560000000000000    0.1440000000000000 # O122
-  0.9150000000000004    0.7330000000000000    0.2670000000000000 # O123
-  0.4999999999999999    0.0000000000000000    0.2499999999999999 # O124
-  0.0000000000000000    0.0000000000000000    0.3379999999999999 # O125
-  0.5600000000000003    0.8880000000000000    0.0000000000000000 # O126
-  0.3140000000000001    0.4280000000000002    0.5720000000000000 # O127
-  0.1570000000000001    0.3560000000000001    0.6439999999999999 # O128
-  0.4150000000000001    0.2330000000000002    0.7670000000000001 # O129
-  0.0000000000000000    0.5000000000000002    0.7500000000000001 # O130
-  0.5000000000000002    0.5000000000000002    0.8380000000000001 # O131
-  0.0600000000000001    0.3880000000000001    0.4999999999999999 # O132
-  0.8140000000000001    0.0720000000000000    0.0720000000000000 # O133
-  0.6569999999999999    0.1440000000000000    0.1440000000000000 # O134
-  0.9149999999999999    0.2670000000000000    0.2670000000000000 # O135
-  0.5600000000000001    0.1120000000000001    0.0000000000000000 # O136
-  0.3140000000000001    0.5720000000000003    0.5720000000000000 # O137
-  0.1570000000000001    0.6439999999999999    0.6439999999999999 # O138
-  0.4150000000000001    0.7670000000000001    0.7670000000000001 # O139
-  0.0600000000000001    0.6120000000000000    0.4999999999999999 # O140
-  0.1860000000000000    0.9280000000000002    0.9280000000000000 # O141
-  0.3430000000000000    0.8560000000000003    0.8560000000000000 # O142
-  0.0850000000000000    0.7330000000000000    0.7330000000000000 # O143
-  0.4400000000000000    0.8880000000000000    0.0000000000000000 # O144
-  0.6859999999999998    0.4280000000000002    0.4280000000000002 # O145
-  0.8430000000000000    0.3560000000000001    0.3560000000000001 # O146
-  0.5849999999999999    0.2329999999999998    0.2329999999999998 # O147
-  0.9399999999999999    0.3880000000000001    0.4999999999999999 # O148
-  0.1860000000000000    0.0720000000000000    0.0720000000000000 # O149
-  0.3430000000000000    0.1440000000000000    0.1440000000000000 # O150
-  0.0850000000000000    0.2670000000000000    0.2670000000000000 # O151
-  0.4400000000000000    0.0000000000000000    0.1120000000000001 # O152
-  0.6859999999999998    0.5720000000000003    0.5720000000000000 # O153
-  0.8430000000000000    0.6439999999999999    0.6439999999999999 # O154
-  0.5849999999999999    0.7670000000000001    0.7670000000000001 # O155
-  0.9399999999999999    0.5000000000000002    0.6120000000000000 # O156
-  0.8140000000000003    0.9280000000000002    0.9280000000000000 # O157
-  0.6569999999999999    0.8560000000000003    0.8560000000000000 # O158
-  0.9149999999999999    0.7330000000000000    0.7330000000000000 # O159
-  0.5600000000000003    0.0000000000000000    0.8880000000000000 # O160
-  0.3140000000000001    0.4280000000000002    0.4280000000000002 # O161
-  0.1570000000000001    0.3560000000000001    0.3560000000000001 # O162
-  0.4150000000000001    0.2329999999999998    0.2329999999999998 # O163
-  0.0600000000000001    0.4999999999999999    0.3880000000000001 # O164
-  0.0720000000000000    0.1860000000000000    0.0720000000000000 # O165
-  0.1440000000000000    0.3430000000000000    0.1440000000000000 # O166
-  0.2670000000000000    0.0850000000000000    0.2670000000000000 # O167
-  0.1120000000000001    0.4400000000000000    0.0000000000000000 # O168
-  0.5720000000000000    0.6859999999999998    0.5720000000000000 # O169
-  0.6439999999999999    0.8430000000000002    0.6439999999999999 # O170
-  0.7670000000000001    0.5850000000000002    0.7670000000000001 # O171
-  0.6120000000000000    0.9399999999999999    0.4999999999999999 # O172
-  0.9280000000000000    0.8140000000000003    0.9280000000000000 # O173
-  0.8560000000000003    0.6570000000000003    0.8560000000000000 # O174
-  0.7330000000000000    0.9150000000000004    0.7330000000000000 # O175
-  0.8880000000000000    0.5600000000000001    0.0000000000000000 # O176
-  0.4280000000000002    0.3140000000000001    0.4280000000000002 # O177
-  0.3560000000000001    0.1570000000000001    0.3560000000000001 # O178
-  0.2329999999999998    0.4150000000000001    0.2329999999999998 # O179
-  0.3880000000000001    0.0600000000000001    0.4999999999999999 # O180
-  0.4400000000000000    0.0000000000000000    0.8880000000000000 # O181
-  0.9399999999999999    0.4999999999999999    0.3880000000000001 # O182
-  0.5600000000000001    0.0000000000000000    0.1120000000000001 # O183
-  0.0600000000000001    0.5000000000000002    0.6120000000000000 # O184
-  0.8880000000000000    0.4400000000000000    0.0000000000000000 # O185
-  0.3880000000000001    0.9399999999999999    0.4999999999999999 # O186
-  0.1120000000000001    0.5600000000000001    0.0000000000000000 # O187
-  0.6120000000000000    0.0600000000000001    0.4999999999999999 # O188
-  0.8140000000000003    0.0720000000000000    0.9280000000000000 # O189
-  0.6570000000000003    0.1440000000000000    0.8560000000000000 # O190
-  0.9149999999999999    0.2670000000000000    0.7330000000000000 # O191
-  0.3140000000000001    0.5720000000000000    0.4280000000000002 # O192
-  0.1570000000000001    0.6439999999999999    0.3560000000000001 # O193
-  0.4150000000000001    0.7670000000000001    0.2329999999999998 # O194
-  0.1860000000000000    0.9280000000000000    0.0720000000000000 # O195
-  0.3430000000000000    0.8560000000000003    0.1440000000000000 # O196
-  0.0850000000000000    0.7330000000000000    0.2670000000000000 # O197
-  0.6859999999999998    0.4280000000000002    0.5720000000000000 # O198
-  0.8430000000000000    0.3560000000000001    0.6439999999999999 # O199
-  0.5849999999999999    0.2330000000000002    0.7670000000000001 # O200
-  0.0720000000000000    0.8140000000000003    0.9280000000000000 # O201
-  0.1440000000000000    0.6570000000000003    0.8560000000000000 # O202
-  0.2670000000000000    0.9149999999999999    0.7330000000000000 # O203
-  0.5720000000000000    0.3140000000000001    0.4280000000000002 # O204
-  0.6439999999999999    0.1570000000000001    0.3560000000000001 # O205
-  0.7670000000000001    0.4150000000000001    0.2329999999999998 # O206
-  0.9280000000000000    0.1860000000000000    0.0720000000000000 # O207
-  0.8560000000000000    0.3430000000000000    0.1440000000000000 # O208
-  0.7330000000000000    0.0850000000000000    0.2670000000000000 # O209
-  0.4280000000000002    0.6859999999999998    0.5720000000000000 # O210
-  0.3560000000000001    0.8430000000000002    0.6439999999999999 # O211
-  0.2330000000000002    0.5850000000000002    0.7670000000000001 # O212
-  0.0000000000000000    0.4400000000000000    0.1120000000000001 # O213
-  0.5000000000000002    0.9399999999999999    0.6120000000000000 # O214
-  0.0000000000000000    0.5600000000000003    0.8880000000000000 # O215
-  0.4999999999999999    0.0600000000000001    0.3880000000000001 # O216
diff --git a/test/functional/python/data/cubic/POSCAR-229-2 b/test/functional/python/data/cubic/POSCAR-229-2
deleted file mode 100644
index f2a8aa90f..000000000
--- a/test/functional/python/data/cubic/POSCAR-229-2
+++ /dev/null
@@ -1,21 +0,0 @@
-$cell vectors
-1.0
-  6.2209970727596406    0.0000000000000000    0.0000000000000000
-  0.0000000000000000    6.2209970727596406    0.0000000000000000
-  0.0000000000000000    0.0000000000000000    6.2209970727596406
- 2 12
-Direct
-  0.0000000000000000    0.0000000000000000    0.0000000000000000 # Mo1
-  0.5000000000000000    0.5000000000000000    0.5000000000000000 # Mo2
-  0.2900000000000001    0.0000000000000000    0.0000000000000000 # F1
-  0.7900000000000003    0.5000000000000000    0.5000000000000000 # F2
- -0.2900000000000001    0.0000000000000000    0.0000000000000000 # F3
-  0.2099999999999999    0.5000000000000000    0.5000000000000000 # F4
-  0.0000000000000000    0.2900000000000001    0.0000000000000000 # F5
-  0.5000000000000000    0.7900000000000003    0.5000000000000000 # F6
-  0.0000000000000000   -0.2900000000000001    0.0000000000000000 # F7
-  0.5000000000000000    0.2099999999999999    0.5000000000000000 # F8
-  0.0000000000000000    0.0000000000000000   -0.2900000000000001 # F9
-  0.5000000000000000    0.5000000000000000    0.2099999999999999 # F10
-  0.0000000000000000    0.0000000000000000    0.2900000000000001 # F11
-  0.5000000000000000    0.5000000000000000    0.7900000000000003 # F12
diff --git a/test/functional/python/data/cubic/POSCAR-230 b/test/functional/python/data/cubic/POSCAR-230
deleted file mode 100644
index ce6d32f19..000000000
--- a/test/functional/python/data/cubic/POSCAR-230
+++ /dev/null
@@ -1,167 +0,0 @@
-$cell vectors
-1.0
- 12.6019940702325997    0.0000000000000000    0.0000000000000000
-  0.0000000000000000   12.6019940702325997    0.0000000000000000
-  0.0000000000000000    0.0000000000000000   12.6019940702325997
- 24 16 24 96
-Direct
-  0.6250000000000002    0.0000000000000000    0.2500000000000001 # Na1
-  0.1250000000000001    0.5000000000000002    0.7500000000000000 # Na2
-  0.3750000000000002    0.0000000000000000    0.7500000000000000 # Na3
-  0.8749999999999999    0.5000000000000002    0.2500000000000001 # Na4
-  0.7500000000000000    0.6250000000000002    0.5000000000000002 # Na5
-  0.2500000000000001    0.1250000000000001    0.0000000000000000 # Na6
-  0.3750000000000002    0.5000000000000002    0.2500000000000001 # Na7
-  0.8749999999999999    0.0000000000000000    0.7500000000000000 # Na8
-  0.2500000000000001    0.6250000000000002    0.0000000000000000 # Na9
-  0.7500000000000000    0.1250000000000001    0.5000000000000002 # Na10
-  0.7500000000000000    0.3750000000000002    0.0000000000000000 # Na11
-  0.2500000000000001    0.8749999999999999    0.5000000000000002 # Na12
-  0.0000000000000000    0.2500000000000001    0.6250000000000002 # Na13
-  0.5000000000000002    0.7500000000000000    0.1250000000000001 # Na14
-  0.0000000000000000    0.7500000000000000    0.3750000000000002 # Na15
-  0.5000000000000002    0.2500000000000001    0.8749999999999999 # Na16
-  0.0000000000000000    0.7500000000000000    0.8749999999999999 # Na17
-  0.5000000000000002    0.2500000000000001    0.3750000000000002 # Na18
-  0.0000000000000000    0.2500000000000001    0.1250000000000001 # Na19
-  0.5000000000000002    0.7500000000000000    0.6250000000000002 # Na20
-  0.7500000000000000    0.8749999999999999    0.0000000000000000 # Na21
-  0.2500000000000001    0.3750000000000002    0.5000000000000002 # Na22
-  0.6250000000000002    0.5000000000000002    0.7500000000000000 # Na23
-  0.1250000000000001    0.0000000000000000    0.2500000000000001 # Na24
-  0.0000000000000000    0.0000000000000000    0.0000000000000000 # Sc1
-  0.5000000000000002    0.5000000000000002    0.5000000000000002 # Sc2
-  0.2500000000000001    0.2500000000000001    0.7500000000000000 # Sc3
-  0.7500000000000000    0.7500000000000000    0.2500000000000001 # Sc4
-  0.0000000000000000    0.0000000000000000    0.5000000000000002 # Sc5
-  0.5000000000000002    0.5000000000000002    0.0000000000000000 # Sc6
-  0.7500000000000000    0.2500000000000001    0.2500000000000001 # Sc7
-  0.2500000000000001    0.7500000000000000    0.7500000000000000 # Sc8
-  0.5000000000000002    0.0000000000000000    0.0000000000000000 # Sc9
-  0.0000000000000000    0.5000000000000002    0.5000000000000002 # Sc10
-  0.2500000000000001    0.2500000000000001    0.2500000000000001 # Sc11
-  0.7500000000000000    0.7500000000000000    0.7500000000000000 # Sc12
-  0.7500000000000000    0.2500000000000001    0.7500000000000000 # Sc13
-  0.2500000000000001    0.7500000000000000    0.2500000000000001 # Sc14
-  0.0000000000000000    0.5000000000000002    0.0000000000000000 # Sc15
-  0.5000000000000002    0.0000000000000000    0.5000000000000002 # Sc16
-  0.8749999999999999    0.0000000000000000    0.2500000000000001 # V1
-  0.3750000000000002    0.5000000000000002    0.7500000000000000 # V2
-  0.1250000000000001    0.0000000000000000    0.7500000000000000 # V3
-  0.6250000000000002    0.5000000000000002    0.2500000000000001 # V4
-  0.7500000000000000    0.3750000000000002    0.5000000000000002 # V5
-  0.2500000000000001    0.8749999999999999    0.0000000000000000 # V6
-  0.1250000000000001    0.5000000000000002    0.2500000000000001 # V7
-  0.6250000000000002    0.0000000000000000    0.7500000000000000 # V8
-  0.2500000000000001    0.3750000000000002    0.0000000000000000 # V9
-  0.7500000000000000    0.8749999999999999    0.5000000000000002 # V10
-  0.7500000000000000    0.6250000000000002    0.0000000000000000 # V11
-  0.2500000000000001    0.1250000000000001    0.5000000000000002 # V12
-  0.0000000000000000    0.2500000000000001    0.3750000000000002 # V13
-  0.5000000000000002    0.7500000000000000    0.8749999999999999 # V14
-  0.0000000000000000    0.7500000000000000    0.6250000000000002 # V15
-  0.5000000000000002    0.2500000000000001    0.1250000000000001 # V16
-  0.0000000000000000    0.7500000000000000    0.1250000000000001 # V17
-  0.5000000000000002    0.2500000000000001    0.6250000000000002 # V18
-  0.0000000000000000    0.2500000000000001    0.8749999999999999 # V19
-  0.5000000000000002    0.7500000000000000    0.3750000000000002 # V20
-  0.7500000000000000    0.1250000000000001    0.0000000000000000 # V21
-  0.2500000000000001    0.6250000000000002    0.5000000000000002 # V22
-  0.8749999999999999    0.5000000000000002    0.7500000000000000 # V23
-  0.3750000000000002    0.0000000000000000    0.2500000000000001 # V24
-  0.9590000000000002    0.0484999999999999    0.1539000000000001 # O1
-  0.4590000000000000    0.5485000000000001    0.6538999999999998 # O2
-  0.0410000000000002    0.9515000000000001    0.8461000000000000 # O3
-  0.5410000000000000    0.4515000000000003    0.3461000000000000 # O4
-  0.2985000000000000    0.7910000000000000    0.0961000000000000 # O5
-  0.0410000000000002    0.4514999999999999    0.1539000000000001 # O6
-  0.5410000000000004    0.9515000000000001    0.6538999999999998 # O7
-  0.9590000000000002    0.5485000000000001    0.8461000000000000 # O8
-  0.2985000000000000    0.2910000000000003    0.9039000000000000 # O9
-  0.7985000000000003    0.7910000000000000    0.4039000000000002 # O10
-  0.7015000000000000    0.7090000000000001    0.0961000000000000 # O11
-  0.2015000000000002    0.2089999999999999    0.5961000000000003 # O12
-  0.2089999999999999    0.0961000000000000    0.7985000000000003 # O13
-  0.7090000000000001    0.5961000000000003    0.2985000000000000 # O14
-  0.7910000000000000    0.9039000000000000    0.2015000000000002 # O15
-  0.2909999999999999    0.4039000000000002    0.7015000000000000 # O16
-  0.9590000000000002    0.9515000000000001    0.3461000000000000 # O17
-  0.4590000000000000    0.4515000000000003    0.8461000000000000 # O18
-  0.0410000000000002    0.0484999999999999    0.6538999999999998 # O19
-  0.5410000000000000    0.5485000000000001    0.1539000000000001 # O20
-  0.7090000000000001    0.4039000000000002    0.2015000000000002 # O21
-  0.2090000000000004    0.9039000000000005    0.7015000000000000 # O22
-  0.2909999999999999    0.5961000000000003    0.7985000000000003 # O23
-  0.7910000000000000    0.0961000000000000    0.2985000000000000 # O24
-  0.9039000000000000    0.2985000000000000    0.2909999999999999 # O25
-  0.4039000000000002    0.7985000000000003    0.7910000000000000 # O26
-  0.0961000000000000    0.7015000000000005    0.7090000000000001 # O27
-  0.5961000000000003    0.2015000000000002    0.2089999999999999 # O28
-  0.5410000000000000    0.0484999999999999    0.8461000000000000 # O29
-  0.0410000000000002    0.5485000000000001    0.3461000000000000 # O30
-  0.4590000000000000    0.9515000000000001    0.1539000000000001 # O31
-  0.9590000000000002    0.4515000000000003    0.6538999999999998 # O32
-  0.0961000000000000    0.7985000000000003    0.2089999999999999 # O33
-  0.5961000000000003    0.2985000000000000    0.7090000000000001 # O34
-  0.9039000000000000    0.2015000000000002    0.7910000000000000 # O35
-  0.4039000000000002    0.7015000000000000    0.2909999999999999 # O36
-  0.1539000000000001    0.9590000000000002    0.0484999999999999 # O37
-  0.6538999999999998    0.4590000000000000    0.5485000000000001 # O38
-  0.8461000000000000    0.0410000000000002    0.9515000000000001 # O39
-  0.3461000000000000    0.5410000000000000    0.4514999999999999 # O40
-  0.0484999999999999    0.1539000000000001    0.9590000000000002 # O41
-  0.5485000000000001    0.6538999999999998    0.4590000000000000 # O42
-  0.9515000000000001    0.8461000000000000    0.0410000000000002 # O43
-  0.4514999999999999    0.3461000000000000    0.5410000000000000 # O44
-  0.9515000000000001    0.3461000000000000    0.9590000000000002 # O45
-  0.4515000000000003    0.8461000000000000    0.4590000000000000 # O46
-  0.0484999999999999    0.6538999999999998    0.0410000000000002 # O47
-  0.5485000000000001    0.1539000000000001    0.5410000000000000 # O48
-  0.1539000000000001    0.0410000000000002    0.4514999999999999 # O49
-  0.6538999999999998    0.5410000000000000    0.9515000000000001 # O50
-  0.8461000000000000    0.9590000000000002    0.5485000000000001 # O51
-  0.3461000000000000    0.4590000000000000    0.0484999999999999 # O52
-  0.4514999999999999    0.1539000000000001    0.0410000000000002 # O53
-  0.9515000000000001    0.6538999999999998    0.5410000000000000 # O54
-  0.5485000000000001    0.8461000000000004    0.9590000000000002 # O55
-  0.0484999999999999    0.3461000000000000    0.4590000000000000 # O56
-  0.8461000000000000    0.5410000000000000    0.0484999999999999 # O57
-  0.3461000000000000    0.0410000000000002    0.5485000000000001 # O58
-  0.1539000000000001    0.4590000000000000    0.9515000000000001 # O59
-  0.6538999999999998    0.9590000000000002    0.4514999999999999 # O60
-  0.3461000000000000    0.9590000000000002    0.9515000000000001 # O61
-  0.8461000000000000    0.4590000000000000    0.4514999999999999 # O62
-  0.6538999999999998    0.0410000000000002    0.0484999999999999 # O63
-  0.1539000000000001    0.5410000000000000    0.5485000000000001 # O64
-  0.0484999999999999    0.8461000000000000    0.5410000000000000 # O65
-  0.5485000000000001    0.3461000000000000    0.0410000000000002 # O66
-  0.9515000000000001    0.1539000000000001    0.4590000000000000 # O67
-  0.4515000000000003    0.6539000000000003    0.9590000000000002 # O68
-  0.7985000000000003    0.2089999999999999    0.0961000000000000 # O69
-  0.2985000000000000    0.7090000000000001    0.5961000000000003 # O70
-  0.2015000000000002    0.7910000000000005    0.9039000000000000 # O71
-  0.7015000000000000    0.2909999999999999    0.4039000000000002 # O72
-  0.2015000000000002    0.2909999999999999    0.0961000000000000 # O73
-  0.7015000000000000    0.7910000000000000    0.5961000000000003 # O74
-  0.7985000000000003    0.7090000000000001    0.9039000000000000 # O75
-  0.2985000000000000    0.2089999999999999    0.4039000000000002 # O76
-  0.2910000000000003    0.9039000000000000    0.2985000000000000 # O77
-  0.7910000000000000    0.4039000000000002    0.7985000000000003 # O78
-  0.7090000000000001    0.0961000000000000    0.7015000000000000 # O79
-  0.2089999999999999    0.5961000000000003    0.2015000000000002 # O80
-  0.2909999999999999    0.0961000000000000    0.2015000000000002 # O81
-  0.7910000000000000    0.5961000000000003    0.7015000000000000 # O82
-  0.7090000000000001    0.9039000000000005    0.7985000000000003 # O83
-  0.2089999999999999    0.4039000000000002    0.2985000000000000 # O84
-  0.4039000000000002    0.2015000000000002    0.7090000000000001 # O85
-  0.9039000000000000    0.7015000000000000    0.2089999999999999 # O86
-  0.5961000000000003    0.7985000000000003    0.2909999999999999 # O87
-  0.0961000000000000    0.2985000000000000    0.7910000000000000 # O88
-  0.0961000000000000    0.2015000000000002    0.2909999999999999 # O89
-  0.5961000000000003    0.7015000000000005    0.7910000000000000 # O90
-  0.9039000000000000    0.7985000000000003    0.7090000000000001 # O91
-  0.4039000000000002    0.2985000000000000    0.2089999999999999 # O92
-  0.7985000000000003    0.2909999999999999    0.5961000000000003 # O93
-  0.7015000000000000    0.2090000000000004    0.9039000000000000 # O94
-  0.2015000000000002    0.7090000000000001    0.4039000000000002 # O95
-  0.4590000000000000    0.0484999999999999    0.3461000000000000 # O96
diff --git a/test/functional/python/data/cubic/POSCAR-230-2 b/test/functional/python/data/cubic/POSCAR-230-2
deleted file mode 100644
index ec29f1354..000000000
--- a/test/functional/python/data/cubic/POSCAR-230-2
+++ /dev/null
@@ -1,167 +0,0 @@
-$cell vectors
-1.0
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-  0.0000000000000000   12.3759941765750430    0.0000000000000000
-  0.0000000000000000    0.0000000000000000   12.3759941765750430
- 24 40 96
-Direct
-  0.1249999999999998    0.0000000000000000    0.2500000000000000 # Y1
-  0.6249999999999998    0.4999999999999999    0.7500000000000000 # Y2
-  0.8749999999999999    0.0000000000000000    0.7500000000000000 # Y3
-  0.3749999999999998    0.4999999999999999    0.2500000000000000 # Y4
-  0.2500000000000000    0.8749999999999999    0.4999999999999999 # Y5
-  0.7500000000000000    0.3749999999999998    0.0000000000000000 # Y6
-  0.7500000000000000    0.1250000000000002    0.4999999999999999 # Y7
-  0.2500000000000000    0.6249999999999998    0.0000000000000000 # Y8
-  0.8749999999999999    0.4999999999999999    0.2500000000000000 # Y9
-  0.3750000000000003    0.0000000000000000    0.7500000000000000 # Y10
-  0.1250000000000002    0.4999999999999999    0.7500000000000000 # Y11
-  0.6249999999999998    0.0000000000000000    0.2500000000000000 # Y12
-  0.2500000000000000    0.1249999999999998    0.0000000000000000 # Y13
-  0.7500000000000000    0.6249999999999998    0.4999999999999999 # Y14
-  0.7500000000000000    0.8749999999999999    0.0000000000000000 # Y15
-  0.2500000000000000    0.3750000000000003    0.4999999999999999 # Y16
-  0.0000000000000000    0.2500000000000000    0.1249999999999998 # Y17
-  0.4999999999999999    0.7500000000000000    0.6249999999999998 # Y18
-  0.0000000000000000    0.7500000000000000    0.8749999999999999 # Y19
-  0.4999999999999999    0.2500000000000000    0.3749999999999998 # Y20
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-  0.4999999999999999    0.2500000000000000    0.8749999999999999 # Y22
-  0.0000000000000000    0.2500000000000000    0.6249999999999998 # Y23
-  0.4999999999999999    0.7500000000000000    0.1249999999999998 # Y24
-  0.0000000000000000    0.0000000000000000    0.0000000000000000 # Fe1
-  0.3749999999999998    0.0000000000000000    0.2500000000000000 # Fe2
-  0.4999999999999999    0.4999999999999999    0.4999999999999999 # Fe3
-  0.8749999999999999    0.4999999999999999    0.7500000000000000 # Fe4
-  0.6249999999999998    0.0000000000000000    0.7500000000000000 # Fe5
-  0.1250000000000002    0.4999999999999999    0.2500000000000000 # Fe6
-  0.2500000000000000    0.7500000000000000    0.2500000000000000 # Fe7
-  0.2500000000000000    0.1250000000000002    0.4999999999999999 # Fe8
-  0.7500000000000000    0.2500000000000000    0.7500000000000000 # Fe9
-  0.7500000000000000    0.6249999999999998    0.0000000000000000 # Fe10
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-  0.2500000000000000    0.3749999999999998    0.0000000000000000 # Fe12
-  0.0000000000000000    0.4999999999999999    0.0000000000000000 # Fe13
-  0.6249999999999998    0.4999999999999999    0.2500000000000000 # Fe14
-  0.4999999999999999    0.0000000000000000    0.4999999999999999 # Fe15
-  0.1250000000000002    0.0000000000000000    0.7500000000000000 # Fe16
-  0.3750000000000003    0.4999999999999999    0.7500000000000000 # Fe17
-  0.8749999999999999    0.0000000000000000    0.2500000000000000 # Fe18
-  0.2500000000000000    0.2500000000000000    0.7500000000000000 # Fe19
-  0.2500000000000000    0.8749999999999999    0.0000000000000000 # Fe20
-  0.7500000000000000    0.7500000000000000    0.2500000000000000 # Fe21
-  0.7500000000000000    0.3750000000000003    0.4999999999999999 # Fe22
-  0.7500000000000000    0.1249999999999998    0.0000000000000000 # Fe23
-  0.2500000000000000    0.6249999999999998    0.4999999999999999 # Fe24
-  0.0000000000000000    0.0000000000000000    0.4999999999999999 # Fe25
-  0.4999999999999999    0.4999999999999999    0.0000000000000000 # Fe26
-  0.7500000000000000    0.2500000000000000    0.2500000000000000 # Fe27
-  0.2500000000000000    0.7500000000000000    0.7500000000000000 # Fe28
-  0.0000000000000000    0.2500000000000000    0.8749999999999999 # Fe29
-  0.4999999999999999    0.7500000000000000    0.3749999999999998 # Fe30
-  0.0000000000000000    0.7500000000000000    0.1249999999999998 # Fe31
-  0.4999999999999999    0.2500000000000000    0.6249999999999998 # Fe32
-  0.4999999999999999    0.0000000000000000    0.0000000000000000 # Fe33
-  0.0000000000000000    0.4999999999999999    0.4999999999999999 # Fe34
-  0.0000000000000000    0.7500000000000000    0.6249999999999998 # Fe35
-  0.4999999999999999    0.2500000000000000    0.1249999999999998 # Fe36
-  0.0000000000000000    0.2500000000000000    0.3749999999999998 # Fe37
-  0.4999999999999999    0.7500000000000000    0.8749999999999999 # Fe38
-  0.2500000000000000    0.2500000000000000    0.2500000000000000 # Fe39
-  0.7500000000000000    0.7500000000000000    0.7500000000000000 # Fe40
-  0.9729999999999999    0.0566999999999999    0.1503999999999998 # O1
-  0.4729999999999998    0.5567000000000000    0.6503999999999999 # O2
-  0.0270000000000002    0.9433000000000000    0.8495999999999999 # O3
-  0.5269999999999998    0.4433000000000001    0.3495999999999999 # O4
-  0.1933000000000001    0.7229999999999998    0.4003999999999998 # O5
-  0.6933000000000000    0.2230000000000002    0.9003999999999998 # O6
-  0.8066999999999998    0.2770000000000002    0.5995999999999998 # O7
-  0.3066999999999999    0.7769999999999998    0.0995999999999998 # O8
-  0.0270000000000002    0.4433000000000001    0.1503999999999998 # O9
-  0.5270000000000002    0.9433000000000000    0.6503999999999999 # O10
-  0.9729999999999999    0.5567000000000000    0.8495999999999999 # O11
-  0.4729999999999998    0.0566999999999999    0.3495999999999999 # O12
-  0.3066999999999999    0.2770000000000002    0.9003999999999998 # O13
-  0.8066999999999998    0.7769999999999998    0.4003999999999998 # O14
-  0.6933000000000000    0.7229999999999998    0.0995999999999998 # O15
-  0.1933000000000001    0.2230000000000002    0.5995999999999998 # O16
-  0.2230000000000002    0.0996000000000002    0.8066999999999998 # O17
-  0.7229999999999998    0.5995999999999998    0.3066999999999999 # O18
-  0.7769999999999998    0.9003999999999998    0.1933000000000001 # O19
-  0.2770000000000002    0.4003999999999998    0.6933000000000000 # O20
-  0.9729999999999999    0.9433000000000000    0.3495999999999999 # O21
-  0.4729999999999998    0.4433000000000001    0.8495999999999999 # O22
-  0.0270000000000002    0.0566999999999999    0.6503999999999999 # O23
-  0.5269999999999998    0.5567000000000000    0.1503999999999998 # O24
-  0.7229999999999998    0.4003999999999998    0.1933000000000001 # O25
-  0.2230000000000002    0.9003999999999998    0.6933000000000000 # O26
-  0.2770000000000002    0.5995999999999998    0.8066999999999998 # O27
-  0.7769999999999998    0.0995999999999998    0.3066999999999999 # O28
-  0.9003999999999998    0.3066999999999999    0.2769999999999998 # O29
-  0.4004000000000003    0.8066999999999998    0.7769999999999998 # O30
-  0.0996000000000002    0.6933000000000000    0.7229999999999998 # O31
-  0.5996000000000002    0.1933000000000001    0.2229999999999998 # O32
-  0.5269999999999998    0.0566999999999999    0.8495999999999999 # O33
-  0.0270000000000002    0.5567000000000000    0.3495999999999999 # O34
-  0.4729999999999998    0.9433000000000000    0.1503999999999998 # O35
-  0.9729999999999999    0.4433000000000001    0.6503999999999999 # O36
-  0.0996000000000002    0.8066999999999998    0.2229999999999998 # O37
-  0.5995999999999998    0.3066999999999999    0.7229999999999998 # O38
-  0.9003999999999998    0.1933000000000001    0.7769999999999998 # O39
-  0.4003999999999998    0.6933000000000000    0.2769999999999998 # O40
-  0.1504000000000002    0.9729999999999999    0.0566999999999999 # O41
-  0.6503999999999999    0.4729999999999998    0.5567000000000000 # O42
-  0.8495999999999999    0.0270000000000002    0.9433000000000000 # O43
-  0.3495999999999999    0.5269999999999998    0.4433000000000001 # O44
-  0.0566999999999999    0.1504000000000002    0.9729999999999999 # O45
-  0.5567000000000000    0.6503999999999999    0.4729999999999998 # O46
-  0.9433000000000000    0.8495999999999999    0.0269999999999998 # O47
-  0.4433000000000001    0.3495999999999999    0.5269999999999998 # O48
-  0.9433000000000000    0.3496000000000002    0.9729999999999999 # O49
-  0.4433000000000001    0.8495999999999999    0.4729999999999998 # O50
-  0.0566999999999999    0.6503999999999999    0.0269999999999998 # O51
-  0.5567000000000000    0.1504000000000002    0.5269999999999998 # O52
-  0.1504000000000002    0.0270000000000002    0.4433000000000001 # O53
-  0.6503999999999999    0.5269999999999998    0.9433000000000000 # O54
-  0.8495999999999999    0.9729999999999999    0.5567000000000000 # O55
-  0.3495999999999999    0.4729999999999998    0.0566999999999999 # O56
-  0.4433000000000001    0.1503999999999998    0.0269999999999998 # O57
-  0.9433000000000000    0.6503999999999999    0.5269999999999998 # O58
-  0.5567000000000000    0.8496000000000004    0.9729999999999999 # O59
-  0.0566999999999999    0.3495999999999999    0.4729999999999998 # O60
-  0.8495999999999999    0.5269999999999998    0.0566999999999999 # O61
-  0.3495999999999999    0.0270000000000002    0.5567000000000000 # O62
-  0.1504000000000002    0.4729999999999998    0.9433000000000000 # O63
-  0.6503999999999999    0.9729999999999999    0.4433000000000001 # O64
-  0.3496000000000002    0.9729999999999999    0.9433000000000000 # O65
-  0.8495999999999999    0.4729999999999998    0.4433000000000001 # O66
-  0.6503999999999999    0.0269999999999998    0.0566999999999999 # O67
-  0.1504000000000002    0.5269999999999998    0.5567000000000000 # O68
-  0.0566999999999999    0.8495999999999999    0.5269999999999998 # O69
-  0.5567000000000000    0.3495999999999999    0.0269999999999998 # O70
-  0.9433000000000000    0.1504000000000002    0.4729999999999998 # O71
-  0.4433000000000001    0.6503999999999999    0.9729999999999999 # O72
-  0.8066999999999998    0.2229999999999998    0.0995999999999998 # O73
-  0.3066999999999999    0.7229999999999998    0.5995999999999998 # O74
-  0.1933000000000001    0.7769999999999998    0.9003999999999998 # O75
-  0.6933000000000000    0.2769999999999998    0.4003999999999998 # O76
-  0.1933000000000001    0.2769999999999998    0.0995999999999998 # O77
-  0.6933000000000000    0.7769999999999998    0.5995999999999998 # O78
-  0.8066999999999998    0.7229999999999998    0.9003999999999998 # O79
-  0.3066999999999999    0.2230000000000002    0.4003999999999998 # O80
-  0.2770000000000002    0.9003999999999998    0.3066999999999999 # O81
-  0.7769999999999998    0.4003999999999998    0.8066999999999998 # O82
-  0.7229999999999998    0.0996000000000002    0.6933000000000000 # O83
-  0.2230000000000002    0.5995999999999998    0.1933000000000001 # O84
-  0.2769999999999998    0.0995999999999998    0.1933000000000001 # O85
-  0.7769999999999998    0.5995999999999998    0.6933000000000000 # O86
-  0.7229999999999998    0.9003999999999998    0.8066999999999998 # O87
-  0.2230000000000002    0.4003999999999998    0.3066999999999999 # O88
-  0.4003999999999998    0.1933000000000001    0.7229999999999998 # O89
-  0.9003999999999998    0.6933000000000000    0.2229999999999998 # O90
-  0.5996000000000002    0.8066999999999998    0.2769999999999998 # O91
-  0.0996000000000002    0.3066999999999999    0.7769999999999998 # O92
-  0.0995999999999998    0.1933000000000001    0.2769999999999998 # O93
-  0.5996000000000002    0.6933000000000000    0.7769999999999998 # O94
-  0.9003999999999998    0.8066999999999998    0.7229999999999998 # O95
-  0.4003999999999998    0.3066999999999999    0.2229999999999998 # O96
diff --git a/test/functional/python/data/cubic/POSCAR-230-3 b/test/functional/python/data/cubic/POSCAR-230-3
deleted file mode 100644
index 47016201e..000000000
--- a/test/functional/python/data/cubic/POSCAR-230-3
+++ /dev/null
@@ -1,215 +0,0 @@
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deleted file mode 100644
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new file mode 100644
index 000000000..83a0c47ff
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new file mode 100644
index 000000000..6c0a9fdb6
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+    coordinates: [    0.09124361000000,     0.56329474000000,    -0.37199720000000]
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diff --git a/test/functional/python/data/cubic/unitcell_197.yaml b/test/functional/python/data/cubic/unitcell_197.yaml
new file mode 100644
index 000000000..8d482c94d
--- /dev/null
+++ b/test/functional/python/data/cubic/unitcell_197.yaml
@@ -0,0 +1,105 @@
+space_group:
+  number: 197
+
+unitcell:
+  lattice:
+  - [   10.00000000000000,     0.00000000000000,     0.00000000000000]
+  - [    0.00000000000000,    10.00000000000000,     0.00000000000000]
+  - [    0.00000000000000,     0.00000000000000,    10.00000000000000]
+  points:
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+    coordinates: [    0.33623210000000,     1.06800529000000,    -0.01557400000000]
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+    coordinates: [    0.33623210000000,    -0.06800529000000,     1.01557400000000]
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diff --git a/test/functional/python/data/cubic/unitcell_198.yaml b/test/functional/python/data/cubic/unitcell_198.yaml
new file mode 100644
index 000000000..510be307f
--- /dev/null
+++ b/test/functional/python/data/cubic/unitcell_198.yaml
@@ -0,0 +1,57 @@
+space_group:
+  number: 198
+
+unitcell:
+  lattice:
+  - [   10.00000000000000,     0.00000000000000,     0.00000000000000]
+  - [    0.00000000000000,    10.00000000000000,     0.00000000000000]
+  - [    0.00000000000000,     0.00000000000000,    10.00000000000000]
+  points:
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+    coordinates: [    0.37199720000000,     0.40875639000000,     0.06329474000000]
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+    coordinates: [    0.51557400000000,     0.16376790000000,     0.56800529000000]
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+    coordinates: [   -0.01557400000000,    -0.16376790000000,     1.06800529000000]
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+    coordinates: [    0.87199720000000,     0.09124361000000,    -0.06329474000000]
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+    coordinates: [    1.01557400000000,     0.33623210000000,    -0.56800529000000]
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+    coordinates: [   -0.06800529000000,    -0.51557400000000,     0.66376790000000]
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+    coordinates: [    0.40875639000000,     0.06329474000000,     0.37199720000000]
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+    coordinates: [    0.16376790000000,     0.56800529000000,     0.51557400000000]
+  - number: 1
+    coordinates: [   -0.40875639000000,     0.56329474000000,     0.12800280000000]
+  - number: 2
+    coordinates: [   -0.16376790000000,     1.06800529000000,    -0.01557400000000]
+  - number: 1
+    coordinates: [    0.09124361000000,    -0.06329474000000,     0.87199720000000]
+  - number: 2
+    coordinates: [    0.33623210000000,    -0.56800529000000,     1.01557400000000]
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+    coordinates: [    0.66376790000000,    -0.06800529000000,    -0.51557400000000]
diff --git a/test/functional/python/data/cubic/unitcell_199.yaml b/test/functional/python/data/cubic/unitcell_199.yaml
new file mode 100644
index 000000000..4116eb6e5
--- /dev/null
+++ b/test/functional/python/data/cubic/unitcell_199.yaml
@@ -0,0 +1,105 @@
+space_group:
+  number: 199
+
+unitcell:
+  lattice:
+  - [   10.00000000000000,     0.00000000000000,     0.00000000000000]
+  - [    0.00000000000000,    10.00000000000000,     0.00000000000000]
+  - [    0.00000000000000,     0.00000000000000,    10.00000000000000]
+  points:
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+    coordinates: [    0.37199720000000,     0.40875639000000,     0.06329474000000]
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+    coordinates: [    0.51557400000000,     0.16376790000000,     0.56800529000000]
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+    coordinates: [   -0.37199720000000,     0.09124361000000,     0.06329474000000]
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+    coordinates: [   -0.51557400000000,     0.33623210000000,     0.56800529000000]
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+    coordinates: [    0.37199720000000,    -0.40875639000000,     0.43670526000000]
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+    coordinates: [    0.51557400000000,    -0.16376790000000,    -0.06800529000000]
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+    coordinates: [   -0.06800529000000,    -0.51557400000000,     0.66376790000000]
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+    coordinates: [   -0.40875639000000,     0.56329474000000,     0.12800280000000]
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+    coordinates: [   -0.16376790000000,     1.06800529000000,    -0.01557400000000]
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diff --git a/test/functional/python/data/cubic/unitcell_200.yaml b/test/functional/python/data/cubic/unitcell_200.yaml
new file mode 100644
index 000000000..6b34af900
--- /dev/null
+++ b/test/functional/python/data/cubic/unitcell_200.yaml
@@ -0,0 +1,105 @@
+space_group:
+  number: 200
+
+unitcell:
+  lattice:
+  - [   10.00000000000000,     0.00000000000000,     0.00000000000000]
+  - [    0.00000000000000,    10.00000000000000,     0.00000000000000]
+  - [    0.00000000000000,     0.00000000000000,    10.00000000000000]
+  points:
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diff --git a/test/functional/python/data/cubic/unitcell_201.yaml b/test/functional/python/data/cubic/unitcell_201.yaml
new file mode 100644
index 000000000..6094785c9
--- /dev/null
+++ b/test/functional/python/data/cubic/unitcell_201.yaml
@@ -0,0 +1,105 @@
+space_group:
+  number: 201
+
+unitcell:
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diff --git a/test/functional/python/data/cubic/unitcell_202.yaml b/test/functional/python/data/cubic/unitcell_202.yaml
new file mode 100644
index 000000000..3ca59a0f6
--- /dev/null
+++ b/test/functional/python/data/cubic/unitcell_202.yaml
@@ -0,0 +1,393 @@
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diff --git a/test/functional/python/data/cubic/unitcell_203.yaml b/test/functional/python/data/cubic/unitcell_203.yaml
new file mode 100644
index 000000000..4516a109c
--- /dev/null
+++ b/test/functional/python/data/cubic/unitcell_203.yaml
@@ -0,0 +1,393 @@
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diff --git a/test/functional/python/data/cubic/unitcell_204.yaml b/test/functional/python/data/cubic/unitcell_204.yaml
new file mode 100644
index 000000000..6bbf2a1cb
--- /dev/null
+++ b/test/functional/python/data/cubic/unitcell_204.yaml
@@ -0,0 +1,201 @@
+space_group:
+  number: 204
+
+unitcell:
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diff --git a/test/functional/python/data/cubic/unitcell_205.yaml b/test/functional/python/data/cubic/unitcell_205.yaml
new file mode 100644
index 000000000..fa10e4759
--- /dev/null
+++ b/test/functional/python/data/cubic/unitcell_205.yaml
@@ -0,0 +1,105 @@
+space_group:
+  number: 205
+
+unitcell:
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diff --git a/test/functional/python/data/cubic/unitcell_206.yaml b/test/functional/python/data/cubic/unitcell_206.yaml
new file mode 100644
index 000000000..c24590368
--- /dev/null
+++ b/test/functional/python/data/cubic/unitcell_206.yaml
@@ -0,0 +1,201 @@
+space_group:
+  number: 206
+
+unitcell:
+  lattice:
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+  - [    0.00000000000000,    10.00000000000000,     0.00000000000000]
+  - [    0.00000000000000,     0.00000000000000,    10.00000000000000]
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diff --git a/test/functional/python/data/cubic/unitcell_207.yaml b/test/functional/python/data/cubic/unitcell_207.yaml
new file mode 100644
index 000000000..9166a20a5
--- /dev/null
+++ b/test/functional/python/data/cubic/unitcell_207.yaml
@@ -0,0 +1,105 @@
+space_group:
+  number: 207
+
+unitcell:
+  lattice:
+  - [   10.00000000000000,     0.00000000000000,     0.00000000000000]
+  - [    0.00000000000000,    10.00000000000000,     0.00000000000000]
+  - [    0.00000000000000,     0.00000000000000,    10.00000000000000]
+  points:
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+    coordinates: [    0.37199720000000,     0.40875639000000,     0.06329474000000]
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+    coordinates: [    0.51557400000000,     0.16376790000000,     0.56800529000000]
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+    coordinates: [   -0.16376790000000,     0.51557400000000,     0.56800529000000]
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+    coordinates: [   -0.51557400000000,    -0.16376790000000,     0.56800529000000]
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diff --git a/test/functional/python/data/cubic/unitcell_208.yaml b/test/functional/python/data/cubic/unitcell_208.yaml
new file mode 100644
index 000000000..5cacb374f
--- /dev/null
+++ b/test/functional/python/data/cubic/unitcell_208.yaml
@@ -0,0 +1,105 @@
+space_group:
+  number: 208
+
+unitcell:
+  lattice:
+  - [   10.00000000000000,     0.00000000000000,     0.00000000000000]
+  - [    0.00000000000000,    10.00000000000000,     0.00000000000000]
+  - [    0.00000000000000,     0.00000000000000,    10.00000000000000]
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diff --git a/test/functional/python/data/cubic/unitcell_209.yaml b/test/functional/python/data/cubic/unitcell_209.yaml
new file mode 100644
index 000000000..db34fc5f0
--- /dev/null
+++ b/test/functional/python/data/cubic/unitcell_209.yaml
@@ -0,0 +1,393 @@
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diff --git a/test/functional/python/data/cubic/unitcell_210.yaml b/test/functional/python/data/cubic/unitcell_210.yaml
new file mode 100644
index 000000000..7c3703167
--- /dev/null
+++ b/test/functional/python/data/cubic/unitcell_210.yaml
@@ -0,0 +1,393 @@
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diff --git a/test/functional/python/data/cubic/unitcell_211.yaml b/test/functional/python/data/cubic/unitcell_211.yaml
new file mode 100644
index 000000000..32d50e244
--- /dev/null
+++ b/test/functional/python/data/cubic/unitcell_211.yaml
@@ -0,0 +1,201 @@
+space_group:
+  number: 211
+
+unitcell:
+  lattice:
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+  - [    0.00000000000000,    10.00000000000000,     0.00000000000000]
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diff --git a/test/functional/python/data/cubic/unitcell_212.yaml b/test/functional/python/data/cubic/unitcell_212.yaml
new file mode 100644
index 000000000..d3d1f97c1
--- /dev/null
+++ b/test/functional/python/data/cubic/unitcell_212.yaml
@@ -0,0 +1,105 @@
+space_group:
+  number: 212
+
+unitcell:
+  lattice:
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+  - [    0.00000000000000,    10.00000000000000,     0.00000000000000]
+  - [    0.00000000000000,     0.00000000000000,    10.00000000000000]
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diff --git a/test/functional/python/data/cubic/unitcell_213.yaml b/test/functional/python/data/cubic/unitcell_213.yaml
new file mode 100644
index 000000000..64d6994ad
--- /dev/null
+++ b/test/functional/python/data/cubic/unitcell_213.yaml
@@ -0,0 +1,105 @@
+space_group:
+  number: 213
+
+unitcell:
+  lattice:
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diff --git a/test/functional/python/data/cubic/unitcell_214.yaml b/test/functional/python/data/cubic/unitcell_214.yaml
new file mode 100644
index 000000000..3756374fe
--- /dev/null
+++ b/test/functional/python/data/cubic/unitcell_214.yaml
@@ -0,0 +1,201 @@
+space_group:
+  number: 214
+
+unitcell:
+  lattice:
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diff --git a/test/functional/python/data/cubic/unitcell_215.yaml b/test/functional/python/data/cubic/unitcell_215.yaml
new file mode 100644
index 000000000..483fb484a
--- /dev/null
+++ b/test/functional/python/data/cubic/unitcell_215.yaml
@@ -0,0 +1,105 @@
+space_group:
+  number: 215
+
+unitcell:
+  lattice:
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diff --git a/test/functional/python/data/cubic/unitcell_216.yaml b/test/functional/python/data/cubic/unitcell_216.yaml
new file mode 100644
index 000000000..7d2792fb9
--- /dev/null
+++ b/test/functional/python/data/cubic/unitcell_216.yaml
@@ -0,0 +1,393 @@
+space_group:
+  number: 216
+
+unitcell:
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diff --git a/test/functional/python/data/cubic/unitcell_217.yaml b/test/functional/python/data/cubic/unitcell_217.yaml
new file mode 100644
index 000000000..ab1211376
--- /dev/null
+++ b/test/functional/python/data/cubic/unitcell_217.yaml
@@ -0,0 +1,201 @@
+space_group:
+  number: 217
+
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diff --git a/test/functional/python/data/cubic/unitcell_218.yaml b/test/functional/python/data/cubic/unitcell_218.yaml
new file mode 100644
index 000000000..b460fdbba
--- /dev/null
+++ b/test/functional/python/data/cubic/unitcell_218.yaml
@@ -0,0 +1,105 @@
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diff --git a/test/functional/python/data/cubic/unitcell_219.yaml b/test/functional/python/data/cubic/unitcell_219.yaml
new file mode 100644
index 000000000..49f14dd84
--- /dev/null
+++ b/test/functional/python/data/cubic/unitcell_219.yaml
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diff --git a/test/functional/python/data/cubic/unitcell_220.yaml b/test/functional/python/data/cubic/unitcell_220.yaml
new file mode 100644
index 000000000..3e93ce3b8
--- /dev/null
+++ b/test/functional/python/data/cubic/unitcell_220.yaml
@@ -0,0 +1,201 @@
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diff --git a/test/functional/python/data/cubic/unitcell_221.yaml b/test/functional/python/data/cubic/unitcell_221.yaml
new file mode 100644
index 000000000..856928652
--- /dev/null
+++ b/test/functional/python/data/cubic/unitcell_221.yaml
@@ -0,0 +1,201 @@
+space_group:
+  number: 221
+
+unitcell:
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diff --git a/test/functional/python/data/cubic/unitcell_222.yaml b/test/functional/python/data/cubic/unitcell_222.yaml
new file mode 100644
index 000000000..695ed2ad2
--- /dev/null
+++ b/test/functional/python/data/cubic/unitcell_222.yaml
@@ -0,0 +1,201 @@
+space_group:
+  number: 222
+
+unitcell:
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diff --git a/test/functional/python/data/cubic/unitcell_223.yaml b/test/functional/python/data/cubic/unitcell_223.yaml
new file mode 100644
index 000000000..8477da37d
--- /dev/null
+++ b/test/functional/python/data/cubic/unitcell_223.yaml
@@ -0,0 +1,201 @@
+space_group:
+  number: 223
+
+unitcell:
+  lattice:
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diff --git a/test/functional/python/data/cubic/unitcell_224.yaml b/test/functional/python/data/cubic/unitcell_224.yaml
new file mode 100644
index 000000000..4dcb4087a
--- /dev/null
+++ b/test/functional/python/data/cubic/unitcell_224.yaml
@@ -0,0 +1,201 @@
+space_group:
+  number: 224
+
+unitcell:
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diff --git a/test/functional/python/data/cubic/unitcell_225.yaml b/test/functional/python/data/cubic/unitcell_225.yaml
new file mode 100644
index 000000000..af836a94d
--- /dev/null
+++ b/test/functional/python/data/cubic/unitcell_225.yaml
@@ -0,0 +1,777 @@
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diff --git a/test/functional/python/data/cubic/unitcell_226.yaml b/test/functional/python/data/cubic/unitcell_226.yaml
new file mode 100644
index 000000000..9073b281b
--- /dev/null
+++ b/test/functional/python/data/cubic/unitcell_226.yaml
@@ -0,0 +1,777 @@
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diff --git a/test/functional/python/data/cubic/unitcell_227.yaml b/test/functional/python/data/cubic/unitcell_227.yaml
new file mode 100644
index 000000000..cc9fa25de
--- /dev/null
+++ b/test/functional/python/data/cubic/unitcell_227.yaml
@@ -0,0 +1,777 @@
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diff --git a/test/functional/python/data/cubic/unitcell_228.yaml b/test/functional/python/data/cubic/unitcell_228.yaml
new file mode 100644
index 000000000..f14462a0b
--- /dev/null
+++ b/test/functional/python/data/cubic/unitcell_228.yaml
@@ -0,0 +1,777 @@
+space_group:
+  number: 228
+
+unitcell:
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+  - [    0.00000000000000,    10.00000000000000,     0.00000000000000]
+  - [    0.00000000000000,     0.00000000000000,    10.00000000000000]
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diff --git a/test/functional/python/data/cubic/unitcell_229.yaml b/test/functional/python/data/cubic/unitcell_229.yaml
new file mode 100644
index 000000000..5e25933b9
--- /dev/null
+++ b/test/functional/python/data/cubic/unitcell_229.yaml
@@ -0,0 +1,393 @@
+space_group:
+  number: 229
+
+unitcell:
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diff --git a/test/functional/python/data/cubic/unitcell_230.yaml b/test/functional/python/data/cubic/unitcell_230.yaml
new file mode 100644
index 000000000..8fd3c2b68
--- /dev/null
+++ b/test/functional/python/data/cubic/unitcell_230.yaml
@@ -0,0 +1,393 @@
+space_group:
+  number: 230
+
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diff --git a/test/functional/python/data/distorted/POSCAR-11 b/test/functional/python/data/distorted/POSCAR-11
deleted file mode 100644
index f0ac972d1..000000000
--- a/test/functional/python/data/distorted/POSCAR-11
+++ /dev/null
@@ -1,21 +0,0 @@
-P2_1/m
-1.0
-    11.32741769 -0.10246116 0.0
-    -2.84874166  7.50332458 0.0
-     0.0         0.0        8.49408944
-   4 2 8
-Direct
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-      0.46576772999999994  0.66183489  0.26060525
-      0.09148138999999995  0.7894847099999999  0.7572798100000001
-      0.53423227  0.33816511  0.76060525
-      0.27579234999999996  0.08858242999999999  0.2558383
-      0.7242076499999999  0.91141757  0.7558383
-      0.7854356299999999  0.74489282  0.023756
-      0.5475107199999999  0.19097495000000003  0.25401026
-      0.14379994999999998  0.71511876  0.2589846499999999
-      0.78800764  0.74431709  0.49152573
-      0.21456436999999998  0.25510717999999993  0.523756
-      0.45248927999999994  0.80902505  0.7540102599999999
-      0.8562000499999998  0.28488124  0.75898465
-      0.21199235999999994  0.25568291  0.99152573
diff --git a/test/functional/python/data/distorted/POSCAR-161-1 b/test/functional/python/data/distorted/POSCAR-161-1
deleted file mode 100644
index b5183182e..000000000
--- a/test/functional/python/data/distorted/POSCAR-161-1
+++ /dev/null
@@ -1,48 +0,0 @@
-FINDSYM finds R3c
-   1.00000000000000
-     4.7942520956467618    1.8132449716985586    1.4056177222130293
-     0.9704420851364433    5.2472757220847637   -0.0319252043134948
-    -0.7125145139300034   -5.2812187925442569    9.2463501243322401
-   4   4  12
-Direct
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-  0.1132361501382182  0.5093253872552627  0.4991004961922642
-  0.1132341501382161  0.5093273872552576  0.9991024961922591
-  0.6132403258962114  0.5093212166281099  0.7491022478593767
-  0.8835744293252432  0.9687073199303989  0.3841365540657756
-  0.3835205431545627  0.9687223525994858  0.1341457509046580
-  0.8835734293252457  0.9687103199303985  0.8841385540657777
-  0.3835215431545673  0.9687213525994883  0.6341437509046559
-  0.3128398967974319  0.0189254279547384  0.8640621686521445
-  0.4039701697167126  0.4888677712238338  0.5989619684257496
-  0.3128398967974319  0.0189276279547357  0.3640641686521466
-  0.8128037616748905  0.5798935619454914  0.3945428636351558
-  0.8429745940861260  0.5800730975794738  0.1445751729598932
-  0.3429416892717691  0.4888120730264633  0.3489346460144048
-  0.9040044399388294  0.0189382918567536  0.6140081312905754
-  0.3429416892717691  0.4888120730264633  0.8489336460144074
-  0.4039661697167156  0.4888687712238313  0.0989622684257531
-  0.8429755940861234  0.5800750975794758  0.6445761729598907
-  0.8128017616748885  0.5798945619454959  0.8945428636351559
-  0.9040034399388319  0.0189356918567516  0.1140071312905779
-
-  0.00000000E+00  0.00000000E+00  0.00000000E+00
-  0.00000000E+00  0.00000000E+00  0.00000000E+00
-  0.00000000E+00  0.00000000E+00  0.00000000E+00
-  0.00000000E+00  0.00000000E+00  0.00000000E+00
-  0.00000000E+00  0.00000000E+00  0.00000000E+00
-  0.00000000E+00  0.00000000E+00  0.00000000E+00
-  0.00000000E+00  0.00000000E+00  0.00000000E+00
-  0.00000000E+00  0.00000000E+00  0.00000000E+00
-  0.00000000E+00  0.00000000E+00  0.00000000E+00
-  0.00000000E+00  0.00000000E+00  0.00000000E+00
-  0.00000000E+00  0.00000000E+00  0.00000000E+00
-  0.00000000E+00  0.00000000E+00  0.00000000E+00
-  0.00000000E+00  0.00000000E+00  0.00000000E+00
-  0.00000000E+00  0.00000000E+00  0.00000000E+00
-  0.00000000E+00  0.00000000E+00  0.00000000E+00
-  0.00000000E+00  0.00000000E+00  0.00000000E+00
-  0.00000000E+00  0.00000000E+00  0.00000000E+00
-  0.00000000E+00  0.00000000E+00  0.00000000E+00
-  0.00000000E+00  0.00000000E+00  0.00000000E+00
-  0.00000000E+00  0.00000000E+00  0.00000000E+00
diff --git a/test/functional/python/data/distorted/POSCAR-161-2 b/test/functional/python/data/distorted/POSCAR-161-2
deleted file mode 100644
index d3d0e0fee..000000000
--- a/test/functional/python/data/distorted/POSCAR-161-2
+++ /dev/null
@@ -1,48 +0,0 @@
-FINDSYM finds R3c
-   1.00000000000000
-     5.2386732990927829    0.0620684076961739   -0.8967987333915093
-     2.3679063142316981    4.4775818945618298   -1.6088112683742066
-     1.7347298504277189   -3.6803835541052039    9.8687247185511779
-   4   4  12
-Direct
-  0.0962798210161998  0.5170843566615981  0.2630526154233745
-  0.5962754807006138  0.5169623503816645  0.5130279899581097
-  0.5963155510814035  0.5168358038460884  0.0129959699724357
-  0.0962735166431018  0.5168407092014133  0.7629937318816394
-  0.8261107796303290  0.0574718682112428  0.6684702093732453
-  0.3261951799956889  0.0572013971333357  0.9184814857397195
-  0.8261272244649722  0.0576268664705952  0.1684664169604693
-  0.3261949383395789  0.0574370121569265  0.4184863275298087
-  0.3964235407574523  0.0073884068532714  0.6229646864128351
-  0.8963380376244441  0.4465043666947668  0.3729738986883339
-  0.3965315636519186  0.0073811592615584  0.1230233097908227
-  0.3056171906240864  0.5375565794150340  0.6232002983091213
-  0.3662707565706725  0.5375237171031766  0.3731765041163740
-  0.8664413937918374  0.4465521566853209  0.1231132123325286
-  0.8054735826178311  0.0073840257945862  0.8731461553303717
-  0.8664350177463623  0.4466318334241460  0.6230750692665478
-  0.8963222349590436  0.4463498121000720  0.8730004106198560
-  0.3662973036906439  0.5373795046009668  0.8731841025308469
-  0.3055698460566810  0.5376042224815617  0.1232255686839733
-  0.8055230400371350  0.0074671815226643  0.3731271370795857
-
-  0.00000000E+00  0.00000000E+00  0.00000000E+00
-  0.00000000E+00  0.00000000E+00  0.00000000E+00
-  0.00000000E+00  0.00000000E+00  0.00000000E+00
-  0.00000000E+00  0.00000000E+00  0.00000000E+00
-  0.00000000E+00  0.00000000E+00  0.00000000E+00
-  0.00000000E+00  0.00000000E+00  0.00000000E+00
-  0.00000000E+00  0.00000000E+00  0.00000000E+00
-  0.00000000E+00  0.00000000E+00  0.00000000E+00
-  0.00000000E+00  0.00000000E+00  0.00000000E+00
-  0.00000000E+00  0.00000000E+00  0.00000000E+00
-  0.00000000E+00  0.00000000E+00  0.00000000E+00
-  0.00000000E+00  0.00000000E+00  0.00000000E+00
-  0.00000000E+00  0.00000000E+00  0.00000000E+00
-  0.00000000E+00  0.00000000E+00  0.00000000E+00
-  0.00000000E+00  0.00000000E+00  0.00000000E+00
-  0.00000000E+00  0.00000000E+00  0.00000000E+00
-  0.00000000E+00  0.00000000E+00  0.00000000E+00
-  0.00000000E+00  0.00000000E+00  0.00000000E+00
-  0.00000000E+00  0.00000000E+00  0.00000000E+00
-  0.00000000E+00  0.00000000E+00  0.00000000E+00
diff --git a/test/functional/python/data/distorted/POSCAR-36 b/test/functional/python/data/distorted/POSCAR-36
deleted file mode 100644
index f04e0798e..000000000
--- a/test/functional/python/data/distorted/POSCAR-36
+++ /dev/null
@@ -1,48 +0,0 @@
-FINDSYM finds Cmc2_1
-   1.00000000000000
-     6.0566497821097043    0.3795121972298890    0.0416889858265167
-     1.1892305190531443    2.6030960258193159   -0.0094870012677909
-    -0.5988630056472680   -1.2540077098048823    2.5018934392124548
-  18   2
-Direct
-  0.3595174582943753  0.5176827568981921  0.0012114976337420
-  0.7225791892967559  0.5076971291774203  0.6481950697065459
-  0.0698939458762775  0.4157742719950184  0.9274907124380144
-  0.0697627563137735  0.8795223041070420  0.3935062668041655
-  0.0599618376458357  0.3219093523037698  0.4920593659107028
-  0.5700474147042542  0.5958569156889288  0.2483146452411631
-  0.7564008059540728  0.8185841738045437  0.3032567839611864
-  0.5858014370160861  0.2444031336587713  0.5946505820807004
-  0.2566102910903806  0.2843150504257914  0.3371762409353116
-  0.5858335854443069  0.6974200671154371  0.0481837256445709
-  0.3901262038197285  0.1688711406511725  0.3189859356241224
-  0.2225770912212840  0.6632539334212298  0.9928511728845461
-  0.8899389874294216  0.6670256283206281  0.3214713883251348
-  0.8594749399598607  0.3792242142205383  0.6392373425020790
-  0.0856848206680562  0.2009593974856005  0.0460867402881626
-  0.5697801939326591  0.0610201932622665  0.7130201663515697
-  0.0861797032443645  0.7453681950826812  0.5932837305405847
-  0.5600355158774711  0.1714650538951173  0.1461758468824457
-  0.3424316793489581  0.8742328696958156  0.6616426675432113
-  0.8425094428620844  0.0566577187900324  0.9787883487020472
-
-  0.00000000E+00  0.00000000E+00  0.00000000E+00
-  0.00000000E+00  0.00000000E+00  0.00000000E+00
-  0.00000000E+00  0.00000000E+00  0.00000000E+00
-  0.00000000E+00  0.00000000E+00  0.00000000E+00
-  0.00000000E+00  0.00000000E+00  0.00000000E+00
-  0.00000000E+00  0.00000000E+00  0.00000000E+00
-  0.00000000E+00  0.00000000E+00  0.00000000E+00
-  0.00000000E+00  0.00000000E+00  0.00000000E+00
-  0.00000000E+00  0.00000000E+00  0.00000000E+00
-  0.00000000E+00  0.00000000E+00  0.00000000E+00
-  0.00000000E+00  0.00000000E+00  0.00000000E+00
-  0.00000000E+00  0.00000000E+00  0.00000000E+00
-  0.00000000E+00  0.00000000E+00  0.00000000E+00
-  0.00000000E+00  0.00000000E+00  0.00000000E+00
-  0.00000000E+00  0.00000000E+00  0.00000000E+00
-  0.00000000E+00  0.00000000E+00  0.00000000E+00
-  0.00000000E+00  0.00000000E+00  0.00000000E+00
-  0.00000000E+00  0.00000000E+00  0.00000000E+00
-  0.00000000E+00  0.00000000E+00  0.00000000E+00
-  0.00000000E+00  0.00000000E+00  0.00000000E+00
diff --git a/test/functional/python/data/distorted/POSCAR-5 b/test/functional/python/data/distorted/POSCAR-5
deleted file mode 100644
index 05b95b19f..000000000
--- a/test/functional/python/data/distorted/POSCAR-5
+++ /dev/null
@@ -1,48 +0,0 @@
-FINDSYM finds C2
-   1.00000000000000
-     3.0862034428882930   -0.0061740449954627    0.0771065378323145
-    -0.0055817307757720    8.9378071882876462    1.0714808471957371
-    -1.7595384299272794   -1.6712253860455217    8.5174514397732199
-   4   4  12
-Direct
-  0.7547618719861585  0.3709352584036946  0.8230239017554005
-  0.6443508030928182  0.5454740910209043  0.5381432194472726
-  0.1062598885949522  0.2749413120284499  0.5336098522688195
-  0.2905875486578091  0.1004206121165623  0.8185004046861083
-  0.9297688542593573  0.1201878185036251  0.1619513616718719
-  0.9384630226831360  0.5261913092938726  0.1947748632807444
-  0.5712063114181114  0.9157174396752665  0.4936963142826873
-  0.2526914069082718  0.7301215757162289  0.8629747740075776
-  0.5885785991643846  0.2059496924559126  0.6821007421686507
-  0.7830989072993487  0.5533003058122447  0.9262417846511573
-  0.0822153391481205  0.4403736916886365  0.6739116006240883
-  0.5463548945355902  0.3550867628012769  0.4390531475907071
-  0.6649389611065935  0.7006297095938352  0.6814275044074063
-  0.1645368528607244  0.9454748234433605  0.6751850183046780
-  0.8271559009576183  0.0355078280357572  0.9145445869245249
-  0.0848109682071294  0.6108859194665607  0.4420059034073893
-  0.4382664209869460  0.9691193700624927  0.1822645552220600
-  0.0368252033973344  0.0925606680223063  0.4302065522766315
-  0.4262835864572549  0.6772099041761191  0.1738038318846121
-  0.2896425582783375  0.2910093076828788  0.9171800811376110
-
-  0.00000000E+00  0.00000000E+00  0.00000000E+00
-  0.00000000E+00  0.00000000E+00  0.00000000E+00
-  0.00000000E+00  0.00000000E+00  0.00000000E+00
-  0.00000000E+00  0.00000000E+00  0.00000000E+00
-  0.00000000E+00  0.00000000E+00  0.00000000E+00
-  0.00000000E+00  0.00000000E+00  0.00000000E+00
-  0.00000000E+00  0.00000000E+00  0.00000000E+00
-  0.00000000E+00  0.00000000E+00  0.00000000E+00
-  0.00000000E+00  0.00000000E+00  0.00000000E+00
-  0.00000000E+00  0.00000000E+00  0.00000000E+00
-  0.00000000E+00  0.00000000E+00  0.00000000E+00
-  0.00000000E+00  0.00000000E+00  0.00000000E+00
-  0.00000000E+00  0.00000000E+00  0.00000000E+00
-  0.00000000E+00  0.00000000E+00  0.00000000E+00
-  0.00000000E+00  0.00000000E+00  0.00000000E+00
-  0.00000000E+00  0.00000000E+00  0.00000000E+00
-  0.00000000E+00  0.00000000E+00  0.00000000E+00
-  0.00000000E+00  0.00000000E+00  0.00000000E+00
-  0.00000000E+00  0.00000000E+00  0.00000000E+00
-  0.00000000E+00  0.00000000E+00  0.00000000E+00
diff --git a/test/functional/python/data/distorted/POSCAR-6 b/test/functional/python/data/distorted/POSCAR-6
deleted file mode 100644
index 8d465a26b..000000000
--- a/test/functional/python/data/distorted/POSCAR-6
+++ /dev/null
@@ -1,48 +0,0 @@
-FINDSYM finds Pm
-   1.00000000000000
-     8.0943599431500619    1.1192953662079574    0.2124852717787376
-    -0.3331047875897422   10.3307452998719995    0.5522385040675464
-     1.5026702063150483   -0.1235835645426292    3.2318413332096600
-   4   4  12
-Direct
-  0.5628373386139545  0.4675279486619908  0.3736509412121640
-  0.4144517745341517  0.2348839504977093  0.5228803782765324
-  0.4577172623262692  0.0247176004582578  0.9797603510330830
-  0.1107867235553859  0.4705593586175230  0.8264299232938191
-  0.8519506300745351  0.2622720843991122  0.5849356368374070
-  0.2671410488153801  0.7641324549232515  0.6702856042329719
-  0.8707220647547756  0.9737561901565297  0.0675007311013605
-  0.7625536988437068  0.6740848777320714  0.6740024400289993
-  0.7049290678618302  0.9578321138681671  0.7330643295890477
-  0.6462553590903216  0.2880401516311415  0.2907157922467546
-  0.3320947671702134  0.8856945920034146  0.1050905796370375
-  0.0042374676465210  0.3282885752447982  0.9327822996111709
-  0.4773743661091608  0.0509088045564334  0.4600878046306823
-  0.9241071631639931  0.6052235803192286  0.0127092421720842
-  0.6761186536175543  0.4714987190072530  0.7608088486683141
-  0.3675155533541983  0.1993459063454150  0.0699297342361592
-  0.2504622934616821  0.6089222995292373  0.1869660354586283
-  0.3471308203794815  0.4112918893853741  0.5898680554584943
-  0.5406525716243471  0.6475069829949255  0.3959695386207170
-  0.1231553750025310  0.5119387196681738  0.3139850336545835
-
-  0.00000000E+00  0.00000000E+00  0.00000000E+00
-  0.00000000E+00  0.00000000E+00  0.00000000E+00
-  0.00000000E+00  0.00000000E+00  0.00000000E+00
-  0.00000000E+00  0.00000000E+00  0.00000000E+00
-  0.00000000E+00  0.00000000E+00  0.00000000E+00
-  0.00000000E+00  0.00000000E+00  0.00000000E+00
-  0.00000000E+00  0.00000000E+00  0.00000000E+00
-  0.00000000E+00  0.00000000E+00  0.00000000E+00
-  0.00000000E+00  0.00000000E+00  0.00000000E+00
-  0.00000000E+00  0.00000000E+00  0.00000000E+00
-  0.00000000E+00  0.00000000E+00  0.00000000E+00
-  0.00000000E+00  0.00000000E+00  0.00000000E+00
-  0.00000000E+00  0.00000000E+00  0.00000000E+00
-  0.00000000E+00  0.00000000E+00  0.00000000E+00
-  0.00000000E+00  0.00000000E+00  0.00000000E+00
-  0.00000000E+00  0.00000000E+00  0.00000000E+00
-  0.00000000E+00  0.00000000E+00  0.00000000E+00
-  0.00000000E+00  0.00000000E+00  0.00000000E+00
-  0.00000000E+00  0.00000000E+00  0.00000000E+00
-  0.00000000E+00  0.00000000E+00  0.00000000E+00
diff --git a/test/functional/python/data/distorted/POSCAR-7-1 b/test/functional/python/data/distorted/POSCAR-7-1
deleted file mode 100644
index 6057ee27a..000000000
--- a/test/functional/python/data/distorted/POSCAR-7-1
+++ /dev/null
@@ -1,48 +0,0 @@
-FINDSYM finds Pc
-   1.00000000000000
-     3.7668658779046242   -0.2526363169248627   -0.3909143489813395
-     0.4126424943540823    7.5129095763967930   -0.0136225756754529
-     0.6901112196345119    0.0603991507863854    7.4962532790130991
-   4   4  12
-Direct
-  0.9525215854179879  0.1735141612887874  0.7435424941602350
-  0.9524739822599507  0.6735210653178597  0.2434632277491809
-  0.9524597533682075  0.6768418642821685  0.7401677083403142
-  0.9525357970439058  0.1768643727314607  0.2402074707235176
-  0.5042814350986156  0.4060570640528923  0.9634950823257925
-  0.5043776071753769  0.3971423498507791  0.4725044636138762
-  0.5043541530369365  0.9061088755369511  0.4633792004988111
-  0.5040377679741697  0.8970685669303987  0.9723981712277499
-  0.4395713802410722  0.1877909978827128  0.7553060494815979
-  0.9158719130536632  0.9307118467682090  0.2376235115863232
-  0.4395653037379523  0.1883698213177756  0.2548042015674308
-  0.4395074161919428  0.6883731372626732  0.7547580735678250
-  0.9287250570758719  0.4298180259292276  0.2716754705129796
-  0.9286085523637826  0.2048168416405981  0.9966170013660888
-  0.9158232419533636  0.6707213209807763  0.9974502608217271
-  0.9283827894076810  0.7047056862464066  0.4965602196967903
-  0.9287713911515645  0.9298090277507504  0.7716838694177337
-  0.9158562604089533  0.4306908021571946  0.7375890681822121
-  0.4395130866383787  0.6878349360194402  0.2551439498569619
-  0.9157795264006211  0.1707042360529422  0.4975145053028533
-
-  0.00000000E+00  0.00000000E+00  0.00000000E+00
-  0.00000000E+00  0.00000000E+00  0.00000000E+00
-  0.00000000E+00  0.00000000E+00  0.00000000E+00
-  0.00000000E+00  0.00000000E+00  0.00000000E+00
-  0.00000000E+00  0.00000000E+00  0.00000000E+00
-  0.00000000E+00  0.00000000E+00  0.00000000E+00
-  0.00000000E+00  0.00000000E+00  0.00000000E+00
-  0.00000000E+00  0.00000000E+00  0.00000000E+00
-  0.00000000E+00  0.00000000E+00  0.00000000E+00
-  0.00000000E+00  0.00000000E+00  0.00000000E+00
-  0.00000000E+00  0.00000000E+00  0.00000000E+00
-  0.00000000E+00  0.00000000E+00  0.00000000E+00
-  0.00000000E+00  0.00000000E+00  0.00000000E+00
-  0.00000000E+00  0.00000000E+00  0.00000000E+00
-  0.00000000E+00  0.00000000E+00  0.00000000E+00
-  0.00000000E+00  0.00000000E+00  0.00000000E+00
-  0.00000000E+00  0.00000000E+00  0.00000000E+00
-  0.00000000E+00  0.00000000E+00  0.00000000E+00
-  0.00000000E+00  0.00000000E+00  0.00000000E+00
-  0.00000000E+00  0.00000000E+00  0.00000000E+00
diff --git a/test/functional/python/data/distorted/POSCAR-7-2 b/test/functional/python/data/distorted/POSCAR-7-2
deleted file mode 100644
index c4bda8038..000000000
--- a/test/functional/python/data/distorted/POSCAR-7-2
+++ /dev/null
@@ -1,48 +0,0 @@
-FINDSYM finds Pc
-   1.00000000000000
-     3.7484850618560537    0.5179527621527573    0.2725676000178477
-     2.5954120365612385    7.9478524331504028    0.7065992265067038
-     3.1731369922769055    0.0785542643845797    7.7623356251774149
-   4   4  12
-Direct
-  0.4389346288864205  0.1795598238971019  0.7431541681120870
-  0.4389412564990736  0.6795644110895200  0.2431557484978026
-  0.9389356389821629  0.6765346698939011  0.7461778169618284
-  0.9389501232170477  0.1765415445420275  0.2461756297366314
-  0.3390501567323055  0.4481451150190989  0.0224142991053908
-  0.8390147964137699  0.4563780753333657  0.5142060952865755
-  0.3390152622678815  0.9481162864188853  0.5224106714099574
-  0.8390355287372468  0.9564111778151828  0.0142011459673810
-  0.9781846373640883  0.1649408017525918  0.7314431658862622
-  0.2466718723094136  0.9231612147636865  0.2162428250409335
-  0.4780695044177173  0.1643555753931630  0.2321488003074096
-  0.4780507965806047  0.6643414392518678  0.7321621645020625
-  0.7276808634381611  0.4223653701660671  0.2479653568307503
-  0.2276784133946161  0.1810091104319382  0.9891980490356383
-  0.7463791888996706  0.6492677818631516  0.9900013558969673
-  0.2276808569331891  0.6810235977688703  0.4892004444024919
-  0.7276847343627200  0.9223598206645673  0.7479570915952536
-  0.2466458869191910  0.4231569924803437  0.7162315854213671
-  0.9781965053169768  0.6649451293532957  0.2314368458367852
-  0.7463983483277447  0.1492850621013686  0.4899991401664211
-
-  0.00000000E+00  0.00000000E+00  0.00000000E+00
-  0.00000000E+00  0.00000000E+00  0.00000000E+00
-  0.00000000E+00  0.00000000E+00  0.00000000E+00
-  0.00000000E+00  0.00000000E+00  0.00000000E+00
-  0.00000000E+00  0.00000000E+00  0.00000000E+00
-  0.00000000E+00  0.00000000E+00  0.00000000E+00
-  0.00000000E+00  0.00000000E+00  0.00000000E+00
-  0.00000000E+00  0.00000000E+00  0.00000000E+00
-  0.00000000E+00  0.00000000E+00  0.00000000E+00
-  0.00000000E+00  0.00000000E+00  0.00000000E+00
-  0.00000000E+00  0.00000000E+00  0.00000000E+00
-  0.00000000E+00  0.00000000E+00  0.00000000E+00
-  0.00000000E+00  0.00000000E+00  0.00000000E+00
-  0.00000000E+00  0.00000000E+00  0.00000000E+00
-  0.00000000E+00  0.00000000E+00  0.00000000E+00
-  0.00000000E+00  0.00000000E+00  0.00000000E+00
-  0.00000000E+00  0.00000000E+00  0.00000000E+00
-  0.00000000E+00  0.00000000E+00  0.00000000E+00
-  0.00000000E+00  0.00000000E+00  0.00000000E+00
-  0.00000000E+00  0.00000000E+00  0.00000000E+00
diff --git a/test/functional/python/data/distorted/POSCAR-8 b/test/functional/python/data/distorted/POSCAR-8
deleted file mode 100644
index 5227bd992..000000000
--- a/test/functional/python/data/distorted/POSCAR-8
+++ /dev/null
@@ -1,48 +0,0 @@
-FINDSYM finds Cm
-   1.00000000000000
-     3.0399837305035393   -0.2689430591255473    0.3854696358687387
-     2.3242680883263844    8.9135745201241541    0.1859370039210433
-     0.5019497901415106    1.1955705707455986    9.1769697990207320
-   4   4  12
-Direct
-  0.6365543883399805  0.2168683250241590  0.8349212688156322
-  0.3180000041714035  0.9560280191806216  0.7340163351485731
-  0.8777658498052986  0.1151121088405078  0.4550310878776788
-  0.1065864621846289  0.0072121351676283  0.1059871883491276
-  0.8956928686074498  0.3695383567748922  0.1624958578471075
-  0.1922885604268676  0.4192789041684393  0.5205495216332791
-  0.9488203816782870  0.5994115216774315  0.8292348064600047
-  0.5898435066848926  0.7942902854820374  0.3520358955206325
-  0.3599410765687004  0.2377653830839307  0.3669711624331613
-  0.7524476676322344  0.0257219682341220  0.7953979917597759
-  0.5759129909960143  0.1345892233591163  0.0382336680660868
-  0.3676355339298624  0.7757062443086886  0.8147813248507079
-  0.3917193637416118  0.5021606191740612  0.0381871115153924
-  0.5565967621554688  0.5620020817252123  0.6498210853653984
-  0.3938088061491354  0.9971691044555090  0.5413402125396135
-  0.0109879077720433  0.0004392493049988  0.3040222591491542
-  0.0915177347389307  0.3099506674339617  0.8313742862297122
-  0.7396062065249935  0.2436662766992443  0.6014294689601524
-  0.6674747362028992  0.8704642893766082  0.1224072925140652
-  0.7367029916892964  0.5218437165288294  0.3287928749647472
-
-  0.00000000E+00  0.00000000E+00  0.00000000E+00
-  0.00000000E+00  0.00000000E+00  0.00000000E+00
-  0.00000000E+00  0.00000000E+00  0.00000000E+00
-  0.00000000E+00  0.00000000E+00  0.00000000E+00
-  0.00000000E+00  0.00000000E+00  0.00000000E+00
-  0.00000000E+00  0.00000000E+00  0.00000000E+00
-  0.00000000E+00  0.00000000E+00  0.00000000E+00
-  0.00000000E+00  0.00000000E+00  0.00000000E+00
-  0.00000000E+00  0.00000000E+00  0.00000000E+00
-  0.00000000E+00  0.00000000E+00  0.00000000E+00
-  0.00000000E+00  0.00000000E+00  0.00000000E+00
-  0.00000000E+00  0.00000000E+00  0.00000000E+00
-  0.00000000E+00  0.00000000E+00  0.00000000E+00
-  0.00000000E+00  0.00000000E+00  0.00000000E+00
-  0.00000000E+00  0.00000000E+00  0.00000000E+00
-  0.00000000E+00  0.00000000E+00  0.00000000E+00
-  0.00000000E+00  0.00000000E+00  0.00000000E+00
-  0.00000000E+00  0.00000000E+00  0.00000000E+00
-  0.00000000E+00  0.00000000E+00  0.00000000E+00
-  0.00000000E+00  0.00000000E+00  0.00000000E+00
diff --git a/test/functional/python/data/hexagonal/POSCAR-168 b/test/functional/python/data/hexagonal/POSCAR-168
deleted file mode 100644
index 5619dc3c2..000000000
--- a/test/functional/python/data/hexagonal/POSCAR-168
+++ /dev/null
@@ -1,64 +0,0 @@
-$cell vectors
-1.0
- 15.9359925014463339    0.0000000000000000    0.0000000000000000
- -7.9679962507231625   13.8009743407708498    0.0000000000000000
-  0.0000000000000000    0.0000000000000000    3.8919981686514271
- 12 6 39
-Direct
-  0.2634000000000000    0.1734000000000001    0.4999999999999993 # Ta1
-  0.3479000000000000    0.4368000000000000    0.5149999999999998 # Ta2
-  0.0899999999999999    0.2634000000000000    0.4999999999999993 # Ta3
-  0.9111000000000000    0.3478999999999999    0.5149999999999998 # Ta4
-  0.8266000000000000    0.0900000000000000    0.4999999999999993 # Ta5
-  0.5631999999999999    0.9111000000000000    0.5149999999999998 # Ta6
-  0.7365999999999998    0.8266000000000000    0.4999999999999993 # Ta7
-  0.6521000000000001    0.5632000000000000    0.5149999999999998 # Ta8
-  0.9100000000000004    0.7366000000000000    0.4999999999999993 # Ta9
-  0.0888999999999999    0.6521000000000000    0.5149999999999998 # Ta10
-  0.1733999999999997    0.9099999999999999    0.4999999999999993 # Ta11
-  0.4368000000000001    0.0889000000000000    0.5149999999999998 # Ta12
-  0.1790000000000002    0.4965000000000003    0.0309999999999994 # K1
-  0.6825000000000002    0.1790000000000000    0.0309999999999994 # K2
-  0.5035000000000002    0.6825000000000002    0.0309999999999994 # K3
-  0.8210000000000002    0.5035000000000002    0.0309999999999994 # K4
-  0.3174999999999999    0.8210000000000001    0.0309999999999994 # K5
-  0.4964999999999999    0.3174999999999999    0.0309999999999994 # K6
-  0.1870000000000001    0.0350000000000000    0.5790000000000001 # F1
-  0.0340000000000001    0.3489999999999999    0.5680000000000002 # F2
-  0.2200000000000000    0.3880000000000000    0.5759999999999997 # F3
-  0.3740000000000000    0.5690000000000002    0.5659999999999999 # F4
-  0.4540000000000001    0.0930000000000001    0.0469999999999999 # F5
-  0.2730000000000001    0.1779999999999999    0.0310000000000008 # F6
- -0.0000000000000001    0.5000000000000002    0.5859999999999995 # F7
-  0.1519999999999998    0.1869999999999999    0.5790000000000001 # F8
-  0.6850000000000001    0.0339999999999999    0.5680000000000002 # F9
-  0.8320000000000002    0.2200000000000002    0.5759999999999997 # F10
-  0.8049999999999998    0.3739999999999998    0.5659999999999999 # F11
-  0.3610000000000000    0.4540000000000002    0.0469999999999999 # F12
-  0.0949999999999999    0.2730000000000001    0.0310000000000008 # F13
-  0.5000000000000000    0.0000000000000000    0.5859999999999995 # F14
-  0.9650000000000002    0.1520000000000000    0.5790000000000001 # F15
-  0.6510000000000001    0.6850000000000001    0.5680000000000002 # F16
-  0.6119999999999999    0.8320000000000001    0.5759999999999997 # F17
-  0.4310000000000001    0.8050000000000002    0.5659999999999999 # F18
-  0.9069999999999999    0.3610000000000000    0.0469999999999999 # F19
-  0.8220000000000005    0.0950000000000002    0.0310000000000008 # F20
-  0.5000000000000000    0.5000000000000002    0.5859999999999995 # F21
-  0.8129999999999999    0.9650000000000001    0.5790000000000001 # F22
-  0.9660000000000000    0.6510000000000000    0.5680000000000002 # F23
-  0.7800000000000000    0.6120000000000000    0.5759999999999997 # F24
-  0.6260000000000001    0.4310000000000000    0.5659999999999999 # F25
-  0.5460000000000000    0.9069999999999999    0.0469999999999999 # F26
-  0.7270000000000000    0.8220000000000001    0.0310000000000008 # F27
-  0.8480000000000003    0.8130000000000001    0.5790000000000001 # F28
-  0.3149999999999997    0.9659999999999997    0.5680000000000002 # F29
-  0.1680000000000000    0.7800000000000002    0.5759999999999997 # F30
-  0.1949999999999998    0.6260000000000001    0.5659999999999999 # F31
-  0.6390000000000001    0.5459999999999998    0.0469999999999999 # F32
-  0.9050000000000002    0.7269999999999999    0.0310000000000008 # F33
-  0.0350000000000000    0.8480000000000001    0.5790000000000001 # F34
-  0.3490000000000000    0.3149999999999999    0.5680000000000002 # F35
-  0.3879999999999998    0.1679999999999998    0.5759999999999997 # F36
-  0.5690000000000000    0.1949999999999999    0.5659999999999999 # F37
-  0.0930000000000001    0.6390000000000000    0.0469999999999999 # F38
-  0.1780000000000000    0.9050000000000002    0.0310000000000008 # F39
diff --git a/test/functional/python/data/hexagonal/POSCAR-169 b/test/functional/python/data/hexagonal/POSCAR-169
deleted file mode 100644
index a18bda528..000000000
--- a/test/functional/python/data/hexagonal/POSCAR-169
+++ /dev/null
@@ -1,37 +0,0 @@
-$cell vectors
-1.0
-  7.1099966544480102    0.0000000000000000    0.0000000000000000
- -3.5549983272240024    6.1574377235743452    0.0000000000000000
-  0.0000000000000000    0.0000000000000000   19.3399908997221459
- 12 18
-Direct
-  0.6858000000000002    0.9890000000000003    0.1384000000000001 # In1
-  0.3415999999999998    0.3260000000000001    0.1662999999999999 # In2
-  0.6967999999999998    0.6857999999999997    0.3050666666666668 # In3
-  0.0156000000000001    0.3416000000000002    0.3329666666666666 # In4
-  0.0109999999999997    0.6967999999999998    0.4717333333333332 # In5
-  0.6739999999999996    0.0156000000000001    0.4996333333333334 # In6
-  0.3141999999999998    0.0109999999999998    0.6384000000000000 # In7
-  0.6583999999999994    0.6739999999999997    0.6663000000000000 # In8
-  0.3032000000000001    0.3142000000000001    0.8050666666666669 # In9
-  0.9843999999999997    0.6583999999999998    0.8329666666666665 # In10
-  0.9889999999999997    0.3032000000000003    0.9717333333333331 # In11
-  0.3260000000000003    0.9843999999999999    0.9996333333333333 # In12
-  0.3025999999999996    0.9569999999999996    0.1348000000000001 # Se1
-  0.0250000000000001    0.3645999999999999    0.1234999999999999 # Se2
-  0.7257999999999997    0.6530000000000004    0.1582000000000000 # Se3
-  0.3456000000000005    0.3025999999999999    0.3014666666666668 # Se4
-  0.6603999999999993    0.0249999999999996    0.2901666666666666 # Se5
-  0.0727999999999999    0.7258000000000000    0.3248666666666666 # Se6
-  0.0429999999999999    0.3456000000000001    0.4681333333333335 # Se7
-  0.6354000000000000    0.6603999999999998    0.4568333333333333 # Se8
-  0.3469999999999996    0.0727999999999999    0.4915333333333334 # Se9
-  0.6974000000000002    0.0430000000000002    0.6348000000000001 # Se10
-  0.9749999999999999    0.6354000000000002    0.6235000000000001 # Se11
-  0.2741999999999996    0.3469999999999997    0.6582000000000001 # Se12
-  0.6543999999999995    0.6974000000000000    0.8014666666666665 # Se13
-  0.3395999999999993    0.9749999999999995    0.7901666666666667 # Se14
-  0.9272000000000000    0.2741999999999999    0.8248666666666667 # Se15
-  0.9569999999999994    0.6543999999999999    0.9681333333333334 # Se16
-  0.3646000000000000    0.3396000000000003    0.9568333333333330 # Se17
-  0.6529999999999996    0.9271999999999999    0.9915333333333336 # Se18
diff --git a/test/functional/python/data/hexagonal/POSCAR-169-2 b/test/functional/python/data/hexagonal/POSCAR-169-2
deleted file mode 100644
index 314d8f309..000000000
--- a/test/functional/python/data/hexagonal/POSCAR-169-2
+++ /dev/null
@@ -1,91 +0,0 @@
-$cell vectors
-1.0
-  9.7089954315099458    0.0000000000000000    0.0000000000000000
- -4.8544977157549702    8.4082366889146698    0.0000000000000000
-  0.0000000000000000    0.0000000000000000   19.3429908983105179
- 6 24 24 12 6 12
-Direct
-  0.9639999999999999    0.1304000000000002    0.0000000000000000 # Pt1
-  0.8335999999999997    0.9639999999999997    0.1666666666666667 # Pt2
-  0.8695999999999998    0.8336000000000003    0.3333333333333335 # Pt3
-  0.0359999999999998    0.8695999999999998    0.5000000000000002 # Pt4
-  0.1664000000000003    0.0360000000000001    0.6666666666666670 # Pt5
-  0.1304000000000000    0.1664000000000003    0.8333333333333337 # Pt6
-  0.9059999999999997    0.3006999999999999    0.0013000000000001 # C1
-  1.1887999999999996    0.2833999999999997    0.0231999999999999 # C2
-  1.0142999999999998   -0.0439999999999999   -0.0009999999999999 # C3
-  0.7390000000000000   -0.0210000000000000   -0.0230000000000000 # C4
-  0.6053000000000002    0.9060000000000004    0.1679666666666668 # C5
-  0.9054000000000000    1.1888000000000001    0.1898666666666666 # C6
-  1.0582999999999996    1.0143000000000002    0.1656666666666668 # C7
-  0.7600000000000000    0.7390000000000000    0.1436666666666667 # C8
-  0.6992999999999998    0.6052999999999998    0.3346333333333333 # C9
-  0.7165999999999999    0.9054000000000002    0.3565333333333333 # C10
-  1.0439999999999998    1.0583000000000000    0.3323333333333335 # C11
-  1.0209999999999995    0.7600000000000000    0.3103333333333334 # C12
-  0.0940000000000003    0.6993000000000000    0.5013000000000001 # C13
- -0.1887999999999997    0.7166000000000002    0.5232000000000002 # C14
- -0.0142999999999999    1.0439999999999998    0.4990000000000003 # C15
-  0.2610000000000001    1.0209999999999999    0.4770000000000001 # C16
-  0.3947000000000001    0.0940000000000002    0.6679666666666668 # C17
-  0.0945999999999998   -0.1888000000000001    0.6898666666666667 # C18
- -0.0583000000000002   -0.0143000000000002    0.6656666666666667 # C19
-  0.2400000000000000    0.2610000000000000    0.6436666666666667 # C20
-  0.3007000000000002    0.3947000000000001    0.8346333333333336 # C21
-  0.2834000000000004    0.0946000000000003    0.8565333333333339 # C22
- -0.0439999999999998   -0.0583000000000001    0.8323333333333335 # C23
- -0.0210000000000001    0.2400000000000000    0.8103333333333337 # C24
-  0.8660000000000001    0.3951999999999997    0.0020999999999999 # N1
-  1.3207999999999995    0.3715999999999997    0.0370000000000001 # N2
-  1.0432999999999999   -0.1459999999999998   -0.0019999999999999 # N3
-  0.6070000000000000   -0.1069999999999998   -0.0370000000000001 # N4
-  0.4708000000000000    0.8659999999999997    0.1687666666666667 # N5
-  0.9491999999999998    1.3208000000000004    0.2036666666666668 # N6
-  1.1892999999999994    1.0432999999999997    0.1646666666666666 # N7
-  0.7140000000000000    0.6070000000000004    0.1296666666666667 # N8
-  0.6048000000000001    0.4708000000000001    0.3354333333333334 # N9
-  0.6284000000000001    0.9492000000000000    0.3703333333333333 # N10
-  1.1459999999999995    1.1893000000000002    0.3313333333333334 # N11
-  1.1070000000000000    0.7140000000000001    0.2963333333333334 # N12
-  0.1340000000000000    0.6048000000000002    0.5021000000000001 # N13
- -0.3207999999999996    0.6284000000000002    0.5370000000000003 # N14
- -0.0432999999999997    1.1460000000000004    0.4980000000000000 # N15
-  0.3930000000000001    1.1069999999999998    0.4630000000000001 # N16
-  0.5292000000000000    0.1340000000000002    0.6687666666666670 # N17
-  0.0508000000000001   -0.3208000000000003    0.7036666666666668 # N18
- -0.1892999999999997   -0.0433000000000000    0.6646666666666671 # N19
-  0.2860000000000004    0.3930000000000002    0.6296666666666668 # N20
-  0.3952000000000000    0.5292000000000000    0.8354333333333337 # N21
-  0.3715999999999999    0.0508000000000000    0.8703333333333335 # N22
- -0.1459999999999998   -0.1892999999999997    0.8313333333333335 # N23
- -0.1070000000000000    0.2859999999999998    0.7963333333333336 # N24
-  0.6590000000000000    0.5790000000000001    0.9600000000000005 # Cs1
-  0.4390000000000000    0.0841000000000003    0.0397000000000000 # Cs2
-  0.0800000000000001    0.6589999999999999    0.1266666666666666 # Cs3
-  0.3548999999999999    0.4390000000000000    0.2063666666666668 # Cs4
-  0.4209999999999997    0.0800000000000000    0.2933333333333333 # Cs5
-  0.9158999999999997    0.3549000000000003    0.3730333333333334 # Cs6
-  0.3410000000000000    0.4209999999999999    0.4600000000000003 # Cs7
-  0.5610000000000004    0.9159000000000003    0.5397000000000003 # Cs8
-  0.9199999999999998    0.3410000000000000    0.6266666666666668 # Cs9
-  0.6451000000000000    0.5609999999999999    0.7063666666666671 # Cs10
-  0.5789999999999997    0.9199999999999999    0.7933333333333336 # Cs11
-  0.0841000000000005    0.6451000000000002    0.8730333333333337 # Cs12
-  0.2926000000000001    0.6685000000000000    1.0004000000000002 # O1
-  0.6241000000000001    0.2926000000000004    0.1670666666666667 # O2
-  0.3314999999999997    0.6241000000000002    0.3337333333333334 # O3
-  0.7073999999999998    0.3315000000000000    0.5004000000000002 # O4
-  0.3759000000000002    0.7074000000000003    0.6670666666666669 # O5
-  0.6684999999999999    0.3759000000000002    0.8337333333333337 # O6
-  0.3992999999999998    0.7390000000000000    0.9869999999999999 # H1
-  0.2883000000000001    0.5689000000000000    1.0073000000000003 # H2
-  0.6603000000000001    0.3993000000000000    0.1536666666666667 # H3
-  0.7193999999999997    0.2882999999999998    0.1739666666666668 # H4
-  0.2610000000000002    0.6603000000000001    0.3203333333333335 # H5
-  0.4310999999999996    0.7193999999999998    0.3406333333333335 # H6
-  0.6006999999999997    0.2610000000000000    0.4870000000000002 # H7
-  0.7116999999999999    0.4311000000000000    0.5073000000000000 # H8
-  0.3396999999999999    0.6006999999999998    0.6536666666666670 # H9
-  0.2806000000000002    0.7117000000000001    0.6739666666666667 # H10
-  0.7389999999999998    0.3396999999999999    0.8203333333333338 # H11
-  0.5688999999999997    0.2806000000000001    0.8406333333333335 # H12
diff --git a/test/functional/python/data/hexagonal/POSCAR-170 b/test/functional/python/data/hexagonal/POSCAR-170
deleted file mode 100644
index 824de3892..000000000
--- a/test/functional/python/data/hexagonal/POSCAR-170
+++ /dev/null
@@ -1,37 +0,0 @@
-$cell vectors
-1.0
-  7.1099966544480102    0.0000000000000000    0.0000000000000000
- -3.5549983272240024    6.1574377235743452    0.0000000000000000
-  0.0000000000000000    0.0000000000000000   19.2999909185438199
- 12 18
-Direct
-  0.3330000000000001    0.0000000000000000    0.1379999999999998 # In1
- -0.0000000000000002    0.3330000000000000    0.1379999999999998 # In2
-  0.3330000000000000    0.3330000000000000    0.9713333333333335 # In3
-  0.6669999999999998    0.0000000000000000    0.9713333333333335 # In4
- -0.0000000000000002    0.3330000000000000    0.8046666666666666 # In5
-  0.6670000000000000    0.6669999999999999    0.8046666666666666 # In6
-  0.6669999999999998    0.0000000000000000    0.6380000000000001 # In7
-  0.0000000000000002    0.6669999999999999    0.6380000000000001 # In8
-  0.6670000000000000    0.6669999999999999    0.4713333333333333 # In9
-  0.3330000000000001    0.0000000000000000    0.4713333333333333 # In10
-  0.0000000000000002    0.6669999999999999    0.3046666666666666 # In11
-  0.3330000000000000    0.3330000000000000    0.3046666666666666 # In12
-  0.3330000000000001    0.0000000000000000    0.0000000000000000 # Se1
- -0.0000000000000002    0.3330000000000000    0.0000000000000000 # Se2
-  0.6669999999999996    0.3330000000000000    0.0000000000000000 # Se3
-  0.3330000000000000    0.3330000000000000    0.8333333333333335 # Se4
-  0.6669999999999998    0.0000000000000000    0.8333333333333335 # Se5
-  0.3339999999999999    0.6669999999999999    0.8333333333333335 # Se6
- -0.0000000000000002    0.3330000000000000    0.6666666666666667 # Se7
-  0.6670000000000000    0.6669999999999999    0.6666666666666667 # Se8
-  0.6670000000000003    0.3340000000000000    0.6666666666666667 # Se9
-  0.6669999999999998    0.0000000000000000    0.4999999999999999 # Se10
-  0.0000000000000002    0.6669999999999999    0.4999999999999999 # Se11
-  0.3329999999999995    0.6669999999999999    0.4999999999999999 # Se12
-  0.6670000000000000    0.6669999999999999    0.3333333333333332 # Se13
-  0.3330000000000001    0.0000000000000000    0.3333333333333332 # Se14
-  0.6660000000000001    0.3330000000000000    0.3333333333333332 # Se15
-  0.0000000000000002    0.6669999999999999    0.1666666666666667 # Se16
-  0.3330000000000000    0.3330000000000000    0.1666666666666667 # Se17
-  0.3329999999999996    0.6659999999999999    0.1666666666666667 # Se18
diff --git a/test/functional/python/data/hexagonal/POSCAR-170-2 b/test/functional/python/data/hexagonal/POSCAR-170-2
deleted file mode 100644
index cadeb7bf2..000000000
--- a/test/functional/python/data/hexagonal/POSCAR-170-2
+++ /dev/null
@@ -1,145 +0,0 @@
-$cell vectors
-1.0
- 10.5125950533825776    0.0000000000000000    0.0000000000000000
- -5.2562975266912852    9.1041743759279381    0.0000000000000000
-  0.0000000000000000    0.0000000000000000   14.9375929712352438
- 12 12 78 12 24
-Direct
-  0.6836000000000002    0.8419000000000003    0.0800999999999999 # Co1
-  0.4883000000000002    0.5115000000000003    0.2465999999999998 # Co2
-  0.8417000000000001    0.6836000000000001    0.9134333333333332 # Co3
-  0.9768000000000002    0.4883000000000001    0.0799333333333335 # Co4
-  0.1581000000000001    0.8417000000000002    0.7467666666666669 # Co5
-  0.4885000000000000    0.9768000000000002    0.9132666666666668 # Co6
-  0.3163999999999999    0.1581000000000002    0.5801000000000001 # Co7
-  0.5117000000000005    0.4885000000000002    0.7466000000000000 # Co8
-  0.1583000000000002    0.3164000000000000    0.4134333333333334 # Co9
-  0.0231999999999997    0.5116999999999999    0.5799333333333332 # Co10
-  0.8419000000000001    0.1583000000000004    0.2467666666666667 # Co11
-  0.5115000000000001    0.0232000000000002    0.4132666666666666 # Co12
-  0.7589000000000002    0.1682000000000002    0.0560999999999998 # P1
-  0.7588000000000001    0.5907000000000003    0.1068000000000000 # P2
-  0.5907000000000000    0.7589000000000000    0.8894333333333335 # P3
-  0.1680999999999999    0.7588000000000003    0.9401333333333333 # P4
-  0.8318000000000001    0.5907000000000003    0.7227666666666667 # P5
-  0.4092999999999998    0.1680999999999998    0.7734666666666665 # P6
-  0.2411000000000000    0.8318000000000004    0.5561000000000001 # P7
-  0.2412000000000001    0.4093000000000001    0.6068000000000002 # P8
-  0.4092999999999998    0.2410999999999999    0.3894333333333332 # P9
-  0.8319000000000003    0.2412000000000004    0.4401333333333332 # P10
-  0.1682000000000001    0.4093000000000001    0.2227666666666665 # P11
-  0.5907000000000000    0.8319000000000001    0.2734666666666665 # P12
-  0.8045999999999999    0.7538000000000001    0.1093000000000000 # O1
-  0.8052999999999999    0.0512999999999997    0.0549000000000000 # O2
-  0.6150999999999999    0.4973999999999998    0.1560000000000000 # O3
-  0.5023000000000000    0.3848000000000003    0.3400000000000000 # O4
-  0.5684999999999998    0.6909999999999997    0.3190000000000000 # O5
-  0.5375000000000002    0.7420000000000002    0.9872999999999998 # O6
-  0.5360000000000003    0.7949000000000005    0.1771999999999998 # O7
-  0.3084999999999999    0.4298999999999999    0.1784000000000000 # O8
-  0.3967999999999998    0.4009999999999999    0.9917000000000001 # O9
-  0.4187000000000002    0.1853000000000003    0.0991999999999998 # O10
-  0.3246000000000000    0.9386000000000003    0.1764999999999998 # O11
-  0.2931999999999999    0.4067000000000003    0.9894999999999998 # O12
-  0.2553999999999999    0.8383000000000003    0.1969999999999998 # O13
-  0.0508000000000002    0.8046000000000002    0.9426333333333332 # O14
-  0.7540000000000002    0.8052999999999999    0.8882333333333333 # O15
-  0.1177000000000002    0.6150999999999999    0.9893333333333334 # O16
-  0.1175000000000001    0.5023000000000001    0.1733333333333333 # O17
-  0.8775000000000002    0.5685000000000003    0.1523333333333332 # O18
-  0.7955000000000003    0.5375000000000001    0.8206333333333335 # O19
-  0.7410999999999999    0.5360000000000003    0.0105333333333334 # O20
-  0.8786000000000000    0.3085000000000001    0.0117333333333332 # O21
-  0.9958000000000001    0.3967999999999999    0.8250333333333331 # O22
-  0.2334000000000002    0.4186999999999999    0.9325333333333330 # O23
-  0.3859999999999997    0.3245999999999998    0.0098333333333334 # O24
-  0.8865000000000001    0.2932000000000003    0.8228333333333331 # O25
-  0.4171000000000000    0.2554000000000000    0.0303333333333334 # O26
-  0.2461999999999999    0.0508000000000001    0.7759666666666668 # O27
-  0.9487000000000003    0.7540000000000002    0.7215666666666665 # O28
-  0.5025999999999998    0.1177000000000001    0.8226666666666667 # O29
-  0.6152000000000002    0.1174999999999999    0.0066666666666665 # O30
-  0.3090000000000004    0.8775000000000005    0.9856666666666666 # O31
-  0.2580000000000002    0.7955000000000003    0.6539666666666664 # O32
-  0.2050999999999999    0.7411000000000003    0.8438666666666668 # O33
-  0.5701000000000002    0.8786000000000000    0.8450666666666665 # O34
-  0.5990000000000002    0.9957999999999999    0.6583666666666667 # O35
-  0.8147000000000003    0.2334000000000002    0.7658666666666664 # O36
-  0.0613999999999998    0.3860000000000001    0.8431666666666663 # O37
-  0.5932999999999999    0.8865000000000000    0.6561666666666663 # O38
-  0.1617000000000003    0.4171000000000004    0.8636666666666667 # O39
-  0.1954000000000001    0.2461999999999998    0.6093000000000003 # O40
-  0.1946999999999999    0.9487000000000003    0.5548999999999998 # O41
-  0.3849000000000000    0.5026000000000000    0.6560000000000001 # O42
-  0.4977000000000001    0.6152000000000002    0.8400000000000000 # O43
-  0.4315000000000001    0.3090000000000001    0.8190000000000001 # O44
-  0.4625000000000002    0.2579999999999998    0.4872999999999997 # O45
-  0.4640000000000000    0.2051000000000000    0.6772000000000000 # O46
-  0.6915000000000000    0.5700999999999999    0.6784000000000001 # O47
-  0.6032000000000001    0.5990000000000001    0.4916999999999999 # O48
-  0.5812999999999999    0.8147000000000002    0.5991999999999997 # O49
-  0.6753999999999999    0.0613999999999997    0.6764999999999997 # O50
-  0.7068000000000001    0.5933000000000003    0.4894999999999999 # O51
-  0.7445999999999999    0.1616999999999997    0.6969999999999996 # O52
-  0.9492000000000005    0.1954000000000003    0.4426333333333331 # O53
-  0.2460000000000001    0.1947000000000000    0.3882333333333332 # O54
-  0.8823000000000002    0.3849000000000000    0.4893333333333332 # O55
-  0.8825000000000005    0.4977000000000004    0.6733333333333335 # O56
-  0.1224999999999998    0.4315000000000001    0.6523333333333333 # O57
-  0.2045000000000001    0.4624999999999999    0.3206333333333333 # O58
-  0.2589000000000002    0.4640000000000004    0.5105333333333333 # O59
-  0.1213999999999999    0.6915000000000004    0.5117333333333335 # O60
-  0.0042000000000001    0.6032000000000001    0.3250333333333331 # O61
-  0.7666000000000001    0.5812999999999999    0.4325333333333333 # O62
-  0.6140000000000002    0.6754000000000001    0.5098333333333332 # O63
-  0.1135000000000002    0.7068000000000003    0.3228333333333329 # O64
-  0.5828999999999999    0.7445999999999999    0.5303333333333329 # O65
-  0.7538000000000002    0.9492000000000005    0.2759666666666667 # O66
-  0.0513000000000003    0.2460000000000003    0.2215666666666667 # O67
-  0.4974000000000003    0.8823000000000005    0.3226666666666664 # O68
-  0.3847999999999999    0.8825000000000006    0.5066666666666668 # O69
-  0.6909999999999997    0.1225000000000000    0.4856666666666666 # O70
-  0.7419999999999998    0.2045000000000001    0.1539666666666666 # O71
-  0.7949000000000003    0.2589000000000003    0.3438666666666665 # O72
-  0.4298999999999997    0.1214000000000000    0.3450666666666666 # O73
-  0.4010000000000001    0.0042000000000000    0.1583666666666668 # O74
-  0.1853000000000004    0.7666000000000005    0.2658666666666665 # O75
-  0.9385999999999999    0.6139999999999998    0.3431666666666665 # O76
-  0.4067000000000000    0.1135000000000000    0.1561666666666669 # O77
-  0.8382999999999999    0.5829000000000002    0.3636666666666665 # O78
-  0.3299999999999998    0.6333000000000001    0.0742999999999999 # Na1
-  0.3370999999999998    0.7006000000000003    0.0884999999999999 # Na2
-  0.6967000000000001    0.3300000000000003    0.9076333333333333 # Na3
-  0.6365000000000001    0.3371000000000001    0.9218333333333333 # Na4
-  0.3667000000000001    0.6967000000000002    0.7409666666666664 # Na5
-  0.2993999999999999    0.6365000000000003    0.7551666666666664 # Na6
-  0.6700000000000000    0.3666999999999999    0.5743000000000001 # Na7
-  0.6629000000000003    0.2994000000000002    0.5885000000000001 # Na8
-  0.3033000000000000    0.6700000000000003    0.4076333333333331 # Na9
-  0.3634999999999999    0.6629000000000005    0.4218333333333333 # Na10
-  0.6332999999999999    0.3033000000000003    0.2409666666666666 # Na11
-  0.7006000000000002    0.3635000000000002    0.2551666666666667 # Na12
-  0.0775000000000002    0.0744999999999999    0.9894999999999998 # N1
-  0.0547000000000000    0.0888000000000000    0.9344999999999998 # N2
-  0.0097000000000002    0.0699000000000001    0.8829999999999999 # N3
-  0.0985000000000002    0.1938000000000002    0.0432000000000000 # N4
-  0.0030000000000000    0.0775000000000001    0.8228333333333333 # N5
-  0.9659000000000003    0.0547000000000002    0.7678333333333335 # N6
-  0.9398000000000002    0.0097000000000003    0.7163333333333334 # N7
-  0.9047000000000001    0.0985000000000003    0.8765333333333334 # N8
-  0.9255000000000003    0.0030000000000002    0.6561666666666667 # N9
-  0.9112000000000001    0.9659000000000003    0.6011666666666666 # N10
-  0.9301000000000004    0.9398000000000002    0.5496666666666667 # N11
-  0.8061999999999999    0.9047000000000001    0.7098666666666665 # N12
-  0.9225000000000002    0.9255000000000001    0.4894999999999999 # N13
-  0.9452999999999998    0.9112000000000001    0.4345000000000000 # N14
-  0.9903000000000000    0.9301000000000004    0.3830000000000001 # N15
-  0.9015000000000004    0.8062000000000004    0.5431999999999998 # N16
-  0.9969999999999999    0.9224999999999998    0.3228333333333332 # N17
-  0.0341000000000000    0.9453000000000005    0.2678333333333332 # N18
-  0.0602000000000001    0.9903000000000002    0.2163333333333332 # N19
-  0.0952999999999998    0.9015000000000003    0.3765333333333335 # N20
-  0.0744999999999999    0.9970000000000006    0.1561666666666669 # N21
-  0.0887999999999998    0.0340999999999998    0.1011666666666665 # N22
-  0.0699000000000002    0.0601999999999999    0.0496666666666669 # N23
-  0.1937999999999999    0.0952999999999999    0.2098666666666667 # N24
diff --git a/test/functional/python/data/hexagonal/POSCAR-171 b/test/functional/python/data/hexagonal/POSCAR-171
deleted file mode 100644
index 550024659..000000000
--- a/test/functional/python/data/hexagonal/POSCAR-171
+++ /dev/null
@@ -1,79 +0,0 @@
-$cell vectors
-1.0
- 17.3899918172786023    0.0000000000000000    0.0000000000000000
- -8.6949959086392958   15.0601746853667855    0.0000000000000000
-  0.0000000000000000    0.0000000000000000   13.0359938660174706
- 24 48
-Direct
-  0.4370000000000001    0.5630000000000002    0.0000000000000000 # Si1
-  0.6199999999999999    0.6200000000000002    0.0000000000000000 # Si2
-  0.2760000000000000    0.4400000000000002    0.1179999999999999 # Si3
-  0.1630000000000001    0.4400000000000002    0.2160000000000002 # Si4
-  0.8740000000000000    0.4369999999999999    0.3333333333333333 # Si5
-  0.0000000000000002    0.6200000000000002    0.3333333333333333 # Si6
-  0.8360000000000003    0.2760000000000001    0.4513333333333333 # Si7
-  0.7230000000000000    0.1629999999999999    0.5493333333333335 # Si8
-  0.4370000000000001    0.8740000000000002    0.6666666666666665 # Si9
-  0.3799999999999999    0.0000000000000000    0.6666666666666665 # Si10
-  0.5600000000000001    0.8360000000000001    0.7846666666666666 # Si11
-  0.5600000000000001    0.7230000000000002    0.8826666666666667 # Si12
-  0.5629999999999999    0.4369999999999999    0.0000000000000000 # Si13
-  0.3799999999999998    0.3799999999999999    0.0000000000000000 # Si14
-  0.7240000000000000    0.5600000000000003    0.1179999999999999 # Si15
-  0.8370000000000001    0.5600000000000003    0.2160000000000002 # Si16
-  0.1260000000000000    0.5630000000000002    0.3333333333333333 # Si17
- -0.0000000000000001    0.3799999999999999    0.3333333333333333 # Si18
-  0.1639999999999998    0.7240000000000000    0.4513333333333333 # Si19
-  0.2770000000000000    0.8369999999999999    0.5493333333333335 # Si20
-  0.5629999999999997    0.1259999999999999    0.6666666666666665 # Si21
-  0.6200000000000001    0.0000000000000000    0.6666666666666665 # Si22
-  0.4400000000000001    0.1640000000000001    0.7846666666666666 # Si23
-  0.4400000000000001    0.2769999999999999    0.8826666666666667 # Si24
-  0.5299999999999999    0.5950000000000003    0.0660000000000000 # O1
-  0.3569999999999999    0.5379999999999999    0.0820000000000001 # O2
-  0.7039999999999998    0.6380000000000000    0.0740000000000001 # O3
-  0.2540000000000001    0.4320000000000001    0.2430000000000002 # O4
-  0.1780000000000000    0.4320000000000001    0.0910000000000000 # O5
-  0.0659999999999999    0.3620000000000000    0.2600000000000001 # O6
-  0.1809999999999997    0.5379999999999999    0.2520000000000000 # O7
-  0.0659999999999999    0.5950000000000003    0.2680000000000001 # O8
-  0.9350000000000002    0.5300000000000001    0.3993333333333334 # O9
-  0.8190000000000000    0.3570000000000002    0.4153333333333334 # O10
-  0.0660000000000001    0.7040000000000001    0.4073333333333334 # O11
-  0.8220000000000001    0.2540000000000001    0.5763333333333335 # O12
-  0.7460000000000002    0.1779999999999999    0.4243333333333333 # O13
-  0.7040000000000000    0.0660000000000000    0.5933333333333334 # O14
-  0.6430000000000003    0.1810000000000002    0.5853333333333334 # O15
-  0.4710000000000001    0.0660000000000000    0.6013333333333334 # O16
-  0.4050000000000000    0.9350000000000003    0.7326666666666667 # O17
-  0.4619999999999999    0.8190000000000000    0.7486666666666668 # O18
-  0.3620000000000000    0.0660000000000000    0.7406666666666668 # O19
-  0.5679999999999999    0.8220000000000001    0.9096666666666667 # O20
-  0.5679999999999998    0.7459999999999999    0.7576666666666665 # O21
-  0.6380000000000001    0.7040000000000001    0.9266666666666667 # O22
-  0.4619999999999998    0.6430000000000000    0.9186666666666666 # O23
-  0.4050000000000000    0.4710000000000001    0.9346666666666669 # O24
-  0.4699999999999999    0.4050000000000001    0.0660000000000000 # O25
-  0.6430000000000002    0.4620000000000001    0.0820000000000001 # O26
-  0.2959999999999999    0.3620000000000000    0.0740000000000001 # O27
-  0.7460000000000000    0.5680000000000001    0.2430000000000002 # O28
-  0.8220000000000001    0.5680000000000001    0.0910000000000000 # O29
-  0.9339999999999999    0.6380000000000000    0.2600000000000001 # O30
-  0.8190000000000000    0.4620000000000001    0.2520000000000000 # O31
-  0.9339999999999999    0.4050000000000001    0.2680000000000001 # O32
-  0.0649999999999999    0.4700000000000000    0.3993333333333334 # O33
-  0.1809999999999999    0.6430000000000000    0.4153333333333334 # O34
-  0.9339999999999999    0.2960000000000000    0.4073333333333334 # O35
-  0.1779999999999997    0.7459999999999999    0.5763333333333335 # O36
-  0.2540000000000000    0.8220000000000001    0.4243333333333333 # O37
-  0.2959999999999997    0.9340000000000002    0.5933333333333334 # O38
-  0.3569999999999998    0.8190000000000000    0.5853333333333334 # O39
-  0.5289999999999999    0.9340000000000002    0.6013333333333334 # O40
-  0.5950000000000000    0.0649999999999998    0.7326666666666667 # O41
-  0.5380000000000001    0.1810000000000002    0.7486666666666668 # O42
-  0.6380000000000001    0.9340000000000002    0.7406666666666668 # O43
-  0.4320000000000001    0.1779999999999999    0.9096666666666667 # O44
-  0.4320000000000002    0.2540000000000001    0.7576666666666665 # O45
-  0.3620000000000002    0.2960000000000000    0.9266666666666667 # O46
-  0.5380000000000000    0.3570000000000002    0.9186666666666666 # O47
-  0.5950000000000001    0.5289999999999999    0.9346666666666669 # O48
diff --git a/test/functional/python/data/hexagonal/POSCAR-171-2 b/test/functional/python/data/hexagonal/POSCAR-171-2
deleted file mode 100644
index 79f624be0..000000000
--- a/test/functional/python/data/hexagonal/POSCAR-171-2
+++ /dev/null
@@ -1,46 +0,0 @@
-$cell vectors
-1.0
-  6.3199970261760088    0.0000000000000000    0.0000000000000000
- -3.1599985130880044    5.4732779765105271    0.0000000000000000
-  0.0000000000000000    0.0000000000000000   19.2899909232492348
- 3 6 30
-Direct
-  0.0000000000000000    0.0000000000000000    0.0000000000000000 # Sr1
-  0.0000000000000000    0.0000000000000000    0.3333333333333335 # Sr2
-  0.0000000000000000    0.0000000000000000    0.6666666666666669 # Sr3
-  0.6919999999999992    0.0649999999999996    0.1619999999999999 # S1
-  0.6270000000000009    0.6920000000000004    0.4953333333333333 # S2
- -0.0649999999999997    0.6269999999999999    0.8286666666666666 # S3
-  0.3080000000000001   -0.0649999999999996    0.1619999999999999 # S4
-  0.3730000000000002    0.3079999999999997    0.4953333333333333 # S5
-  0.0650000000000005    0.3730000000000003    0.8286666666666666 # S6
-  0.7469999999999997    0.0040000000000000    0.0970000000000000 # O1
-  0.7519999999999999   -0.0150000000000004    0.2230000000000001 # O2
-  0.8080000000000002    0.3190000000000001    0.1659999999999999 # O3
-  0.1879999999999999    0.4480000000000004    0.0379999999999999 # O4
-  0.4489999999999999    0.1989999999999997    0.9519999999999997 # O5
-  0.7430000000000004    0.7470000000000002    0.4303333333333333 # O6
-  0.7670000000000000    0.7520000000000000    0.5563333333333333 # O7
-  0.4890000000000000    0.8079999999999996    0.4993333333333334 # O8
-  0.7400000000000000    0.1880000000000003    0.3713333333333333 # O9
-  0.2500000000000002    0.4490000000000002    0.2853333333333333 # O10
- -0.0039999999999991    0.7430000000000003    0.7636666666666668 # O11
-  0.0150000000000009    0.7670000000000006    0.8896666666666667 # O12
- -0.3189999999999995    0.4890000000000007    0.8326666666666664 # O13
-  0.5520000000000007    0.7400000000000000    0.7046666666666669 # O14
-  0.8010000000000004    0.2500000000000006    0.6186666666666668 # O15
-  0.2529999999999997   -0.0040000000000000    0.0970000000000000 # O16
-  0.2480000000000001    0.0150000000000004    0.2230000000000001 # O17
-  0.1920000000000001   -0.3190000000000001    0.1659999999999999 # O18
-  0.8120000000000007    0.5520000000000006    0.0379999999999999 # O19
-  0.5510000000000004    0.8010000000000005    0.9519999999999997 # O20
-  0.2569999999999997    0.2529999999999998    0.4303333333333333 # O21
-  0.2330000000000001    0.2480000000000000    0.5563333333333333 # O22
-  0.5110000000000000    0.1920000000000003    0.4993333333333334 # O23
-  0.2600000000000008    0.8120000000000008    0.3713333333333333 # O24
-  0.7499999999999999    0.5509999999999999    0.2853333333333333 # O25
-  0.0040000000000000    0.2569999999999998    0.7636666666666668 # O26
- -0.0149999999999996    0.2330000000000005    0.8896666666666667 # O27
-  0.3190000000000007    0.5110000000000003    0.8326666666666664 # O28
-  0.4480000000000003    0.2600000000000002    0.7046666666666669 # O29
-  0.1990000000000001    0.7500000000000006    0.6186666666666668 # O30
diff --git a/test/functional/python/data/hexagonal/POSCAR-172 b/test/functional/python/data/hexagonal/POSCAR-172
deleted file mode 100644
index d15a5c73d..000000000
--- a/test/functional/python/data/hexagonal/POSCAR-172
+++ /dev/null
@@ -1,46 +0,0 @@
-$cell vectors
-1.0
-  6.1979970835821048    0.0000000000000000    0.0000000000000000
- -3.0989985417910493    5.3676229269639650    0.0000000000000000
-  0.0000000000000000    0.0000000000000000   18.7269911881642592
- 3 6 30
-Direct
-  0.0000000000000000    0.0000000000000000    0.6666999999999996 # Ca1
-  0.0000000000000000    0.0000000000000000    0.3333666666666667 # Ca2
-  0.0000000000000000    0.0000000000000000    0.0000333333333334 # Ca3
-  0.3052999999999996   -0.0638000000000002    0.4961999999999998 # S1
-  0.3690999999999995    0.3053000000000001    0.1628666666666665 # S2
-  1.0637999999999999    0.3691000000000003    0.8295333333333330 # S3
-  0.6947000000000003    0.0638000000000002    0.4961999999999998 # S4
-  0.6308999999999995    0.6947000000000000    0.1628666666666665 # S5
-  0.9361999999999990    0.6308999999999997    0.8295333333333330 # S6
-  0.2610000000000000    0.0270000000000005    0.5633000000000000 # O1
-  0.2739999999999996    0.0429999999999999    0.4309999999999998 # O2
-  0.1839999999999998   -0.3329999999999997    0.4954999999999998 # O3
-  0.8114999999999999    0.5652999999999999    0.6271000000000000 # O4
-  0.5653000000000005    0.8115000000000003    0.7061999999999999 # O5
-  0.2339999999999997    0.2609999999999997    0.2299666666666667 # O6
-  0.2310000000000001    0.2739999999999995    0.0976666666666666 # O7
-  0.5169999999999999    0.1840000000000005    0.1621666666666666 # O8
-  0.2461999999999999    0.8115000000000003    0.2937666666666665 # O9
-  0.7537999999999994    0.5652999999999999    0.3728666666666666 # O10
-  0.9730000000000001    0.2340000000000002    0.8966333333333332 # O11
-  0.9569999999999996    0.2309999999999997    0.7643333333333330 # O12
-  1.3330000000000002    0.5170000000000001    0.8288333333333331 # O13
-  0.4346999999999998    0.2462000000000004    0.9604333333333330 # O14
-  0.1884999999999997    0.7537999999999997    0.0395333333333334 # O15
-  0.7389999999999999   -0.0270000000000005    0.5633000000000000 # O16
-  0.7260000000000002   -0.0429999999999999    0.4309999999999998 # O17
-  0.8160000000000001    0.3329999999999997    0.4954999999999998 # O18
-  0.1884999999999999    0.4347000000000001    0.6271000000000000 # O19
-  0.4346999999999994    0.1884999999999997    0.7061999999999999 # O20
-  0.7660000000000001    0.7390000000000003    0.2299666666666667 # O21
-  0.7689999999999992    0.7259999999999995    0.0976666666666666 # O22
-  0.4829999999999992    0.8159999999999997    0.1621666666666666 # O23
-  0.7538000000000000    0.1884999999999997    0.2937666666666665 # O24
-  0.2461999999999997    0.4347000000000001    0.3728666666666666 # O25
-  1.0269999999999997    0.7659999999999999    0.8966333333333332 # O26
-  1.0429999999999997    0.7689999999999994    0.7643333333333330 # O27
-  0.6669999999999998    0.4829999999999999    0.8288333333333331 # O28
-  0.5653000000000001    0.7537999999999997    0.9604333333333330 # O29
-  0.8115000000000001    0.2462000000000004    0.0395333333333334 # O30
diff --git a/test/functional/python/data/hexagonal/POSCAR-173 b/test/functional/python/data/hexagonal/POSCAR-173
deleted file mode 100644
index e89ca07d9..000000000
--- a/test/functional/python/data/hexagonal/POSCAR-173
+++ /dev/null
@@ -1,15 +0,0 @@
-POSCAR generated by cell class
-1.0
-  7.1329966436255470    0.0000000000000000    0.0000000000000000
- -3.5664983218127717    6.1773562984888608    0.0000000000000000
-  0.0000000000000000    0.0000000000000000    7.4139965114033100
- 6 2
-Direct
-  0.0337000000000000    0.3475000000000000    0.0000000000000000 # 11
-  0.6862000000000000    0.0337000000000000    0.5000000000000000 # 12
-  0.6525000000000000    0.6862000000000000    0.0000000000000000 # 13
-  0.9662999999999999    0.6525000000000000    0.5000000000000000 # 14
-  0.3138000000000001    0.9662999999999999    0.0000000000000000 # 15
-  0.3475000000000000    0.3138000000000001    0.5000000000000000 # 16
-  0.3333333333333333    0.6666666666666666    0.1460000000000000 # 21
-  0.6666666666666666    0.3333333333333333    0.6460000000000000 # 22
diff --git a/test/functional/python/data/hexagonal/POSCAR-173-2 b/test/functional/python/data/hexagonal/POSCAR-173-2
deleted file mode 100644
index 466d785b3..000000000
--- a/test/functional/python/data/hexagonal/POSCAR-173-2
+++ /dev/null
@@ -1,33 +0,0 @@
-POSCAR generated by cell class
-1.0
-  9.2249956592521620    0.0000000000000000    0.0000000000000000
- -4.6124978296260792    7.9890805907135478    0.0000000000000000
-  0.0000000000000000    0.0000000000000000    5.2239975418897897
- 2 6 18
-Direct
-  0.3333333333333333    0.6666666666666666    0.6387000000000002 # 11
-  0.6666666666666666    0.3333333333333333    0.1387000000000000 # 12
-  0.3128000000000001    0.9779000000000000    0.0000000000000000 # 21
-  0.3349000000000000    0.3128000000000001    0.5000000000000000 # 22
-  0.0221000000000000    0.3349000000000000    0.0000000000000000 # 23
-  0.6872000000000000    0.0221000000000000    0.5000000000000000 # 24
-  0.6651000000000000    0.6872000000000000    0.0000000000000000 # 25
-  0.9779000000000000    0.6651000000000000    0.5000000000000000 # 26
-  0.8240000000000000    0.0435000000000000    0.2414000000000000 # 31
-  0.5785000000000000    0.1266000000000000    0.3444000000000000 # 32
-  0.1967000000000000    0.7156000000000000    0.3994000000000000 # 33
-  0.7805000000000000    0.8240000000000000    0.7414000000000002 # 34
-  0.4519000000000000    0.5785000000000000    0.8444000000000002 # 35
-  0.4811000000000000    0.1967000000000000    0.8994000000000000 # 36
-  0.9565000000000000    0.7805000000000000    0.2414000000000000 # 37
-  0.8734000000000000    0.4519000000000000    0.3444000000000000 # 38
-  0.2844000000000000    0.4811000000000000    0.3994000000000000 # 39
-  0.1760000000000000    0.9565000000000000    0.7414000000000002 # 310
-  0.4215000000000000    0.8734000000000000    0.8444000000000002 # 311
-  0.8033000000000000    0.2844000000000000    0.8994000000000000 # 312
-  0.2195000000000000    0.1760000000000000    0.2414000000000000 # 313
-  0.5481000000000000    0.4215000000000000    0.3444000000000000 # 314
-  0.5189000000000000    0.8033000000000000    0.3994000000000000 # 315
-  0.0435000000000000    0.2195000000000000    0.7414000000000002 # 316
-  0.1266000000000000    0.5481000000000000    0.8444000000000002 # 317
-  0.7156000000000000    0.5189000000000000    0.8994000000000000 # 318
diff --git a/test/functional/python/data/hexagonal/POSCAR-174 b/test/functional/python/data/hexagonal/POSCAR-174
deleted file mode 100644
index d38d44a33..000000000
--- a/test/functional/python/data/hexagonal/POSCAR-174
+++ /dev/null
@@ -1,28 +0,0 @@
-POSCAR generated by cell class
-1.0
- 10.2742951655126777    0.0000000000000000    0.0000000000000000
- -5.1371475827563362    8.8978006193136228    0.0000000000000000
-  0.0000000000000000    0.0000000000000000    3.9874981237146900
- 7 2 12
-Direct
-  0.0000000000000000    0.0000000000000000    0.5000000000000000 # 11
-  0.8931000000000000    0.5841000000000000    0.5000000000000000 # 12
-  0.1140000000000000    0.4007000000000000    0.0000000000000000 # 13
-  0.6909999999999999    0.1069000000000000    0.5000000000000000 # 14
-  0.2867000000000000    0.8860000000000000    0.0000000000000000 # 15
-  0.4159000000000000    0.3090000000000000    0.5000000000000000 # 16
-  0.5993000000000002    0.7133000000000002    0.0000000000000000 # 17
-  0.6666666666666666    0.3333333333333333    0.0000000000000000 # 21
-  0.3333333333333333    0.6666666666666666    0.5000000000000000 # 22
-  0.3894000000000001    0.4270000000000000    0.0000000000000000 # 31
-  0.1650000000000000    0.2766000000000000    0.5000000000000000 # 32
-  0.4284000000000001    0.0460000000000000    0.5000000000000000 # 33
-  0.2100000000000000    0.0803000000000000    0.0000000000000000 # 34
-  0.0376000000000000    0.6106000000000000    0.0000000000000000 # 35
-  0.1116000000000000    0.8350000000000000    0.5000000000000000 # 36
-  0.6176000000000001    0.5716000000000000    0.5000000000000000 # 37
-  0.8703000000000000    0.7900000000000001    0.0000000000000000 # 38
-  0.5730000000000000    0.9624000000000000    0.0000000000000000 # 39
-  0.7234000000000002    0.8884000000000000    0.5000000000000000 # 310
-  0.9540000000000000    0.3824000000000001    0.5000000000000000 # 311
-  0.9197000000000000    0.1297000000000000    0.0000000000000000 # 312
diff --git a/test/functional/python/data/hexagonal/POSCAR-174-2 b/test/functional/python/data/hexagonal/POSCAR-174-2
deleted file mode 100644
index 7c23ea039..000000000
--- a/test/functional/python/data/hexagonal/POSCAR-174-2
+++ /dev/null
@@ -1,115 +0,0 @@
-POSCAR generated by cell class
-1.0
- 12.3199942029253826    0.0000000000000000    0.0000000000000000
- -6.1599971014626886   10.6694279542103985    0.0000000000000000
-  0.0000000000000000    0.0000000000000000    9.8799953510473006
- 72 18 18
-Direct
-  0.5110000000000000    0.7550000000000000    0.0000000000000000 # 11
-  0.5120000000000000    0.5960000000000000    0.1150000000000000 # 12
-  0.8990000000000000    0.0900000000000000    0.0000000000000000 # 13
-  0.0730000000000000    0.2310000000000000    0.1150000000000000 # 14
-  0.5290000000000000    0.0950000000000000    0.0000000000000000 # 15
-  0.4280000000000000    0.1780000000000000    0.1150000000000000 # 16
-  0.5010000000000000    0.7030000000000000    0.5000000000000000 # 17
-  0.4190000000000000    0.5190000000000000    0.6150000000000000 # 18
-  0.5720000000000000    0.4330000000000000    0.5000000000000000 # 19
-  0.4220000000000000    0.2650000000000000    0.6150000000000000 # 110
-  0.1830000000000000    0.0960000000000000    0.5000000000000000 # 111
-  0.1690000000000000    0.2480000000000000    0.6150000000000000 # 112
-  0.0000000000000000    0.0000000000000000    0.2720000000000001 # 113
-  0.3333333333333333    0.6666666666666666    0.2300000000000000 # 114
-  0.6666666666666666    0.3333333333333333    0.2300000000000000 # 115
-  0.3390000000000001    0.0190000000000000    0.3210000000000000 # 116
-  0.6540000000000000    0.9880000000000000    0.1800000000000000 # 117
-  0.2440000000000000    0.4890000000000000    0.0000000000000000 # 118
-  0.0840000000000000    0.4880000000000000    0.8850000000000000 # 119
-  0.1910000000000000    0.1010000000000000    0.0000000000000000 # 120
-  0.1580000000000000    0.9269999999999999    0.8850000000000000 # 121
-  0.5659999999999999    0.4710000000000000    0.0000000000000000 # 122
-  0.7500000000000000    0.5720000000000000    0.8850000000000000 # 123
-  0.2020000000000000    0.4990000000000000    0.5000000000000000 # 124
-  0.1000000000000000    0.5810000000000000    0.3850000000000000 # 125
-  0.8610000000000000    0.4280000000000000    0.5000000000000000 # 126
-  0.8430000000000000    0.5780000000000000    0.3850000000000000 # 127
-  0.9130000000000000    0.8169999999999999    0.5000000000000000 # 128
-  0.0790000000000000    0.8310000000000000    0.3850000000000000 # 129
-  0.0000000000000000    0.0000000000000000    0.7280000000000000 # 130
-  0.3333333333333333    0.6666666666666666    0.7700000000000000 # 131
-  0.6666666666666666    0.3333333333333333    0.7700000000000000 # 132
-  0.6800000000000002    0.6610000000000000    0.6790000000000002 # 133
-  0.3340000000000001    0.3460000000000000    0.8200000000000000 # 134
-  0.2450000000000000    0.7560000000000000    0.0000000000000000 # 135
-  0.4040000000000001    0.9159999999999999    0.1150000000000000 # 136
-  0.9100000000000000    0.8090000000000002    0.0000000000000000 # 137
-  0.7690000000000000    0.8420000000000000    0.1150000000000000 # 138
-  0.9050000000000000    0.4340000000000000    0.0000000000000000 # 139
-  0.8220000000000000    0.2500000000000000    0.1150000000000000 # 140
-  0.2970000000000000    0.7980000000000002    0.5000000000000000 # 141
-  0.4810000000000000    0.9000000000000000    0.6150000000000000 # 142
-  0.5669999999999999    0.1390000000000000    0.5000000000000000 # 143
-  0.7350000000000000    0.1570000000000000    0.6150000000000000 # 144
-  0.9040000000000000    0.0870000000000000    0.5000000000000000 # 145
-  0.7520000000000000    0.9209999999999999    0.6150000000000000 # 146
-  0.9810000000000000    0.3200000000000000    0.3210000000000000 # 147
-  0.0120000000000000    0.6660000000000001    0.1800000000000000 # 148
-  0.5120000000000000    0.5960000000000000    0.8850000000000000 # 149
-  0.0730000000000000    0.2310000000000000    0.8850000000000000 # 150
-  0.4280000000000000    0.1780000000000000    0.8850000000000000 # 151
-  0.4190000000000000    0.5190000000000000    0.3850000000000000 # 152
-  0.4220000000000000    0.2650000000000000    0.3850000000000000 # 153
-  0.1690000000000000    0.2480000000000000    0.3850000000000000 # 154
-  0.3390000000000001    0.0190000000000000    0.6790000000000002 # 155
-  0.6540000000000000    0.9880000000000000    0.8200000000000000 # 156
-  0.0840000000000000    0.4880000000000000    0.1150000000000000 # 157
-  0.1580000000000000    0.9269999999999999    0.1150000000000000 # 158
-  0.7500000000000000    0.5720000000000000    0.1150000000000000 # 159
-  0.1000000000000000    0.5810000000000000    0.6150000000000000 # 160
-  0.8430000000000000    0.5780000000000000    0.6150000000000000 # 161
-  0.0790000000000000    0.8310000000000000    0.6150000000000000 # 162
-  0.6800000000000002    0.6610000000000000    0.3210000000000000 # 163
-  0.3340000000000001    0.3460000000000000    0.1800000000000000 # 164
-  0.4040000000000001    0.9159999999999999    0.8850000000000000 # 165
-  0.7690000000000000    0.8420000000000000    0.8850000000000000 # 166
-  0.8220000000000000    0.2500000000000000    0.8850000000000000 # 167
-  0.4810000000000000    0.9000000000000000    0.3850000000000000 # 168
-  0.7350000000000000    0.1570000000000000    0.3850000000000000 # 169
-  0.7520000000000000    0.9209999999999999    0.3850000000000000 # 170
-  0.9810000000000000    0.3200000000000000    0.6790000000000002 # 171
-  0.0120000000000000    0.6660000000000001    0.8200000000000000 # 172
-  0.5100000000000000    0.6480000000000000    0.0000000000000000 # 21
-  0.0144000000000000    0.1850000000000000    0.0000000000000000 # 22
-  0.4600000000000000    0.1490000000000000    0.0000000000000000 # 23
-  0.4440000000000000    0.5800000000000000    0.5000000000000000 # 24
-  0.4700000000000000    0.3220000000000000    0.5000000000000000 # 25
-  0.1710000000000000    0.1960000000000000    0.5000000000000000 # 26
-  0.1380000000000000    0.4900000000000000    0.0000000000000000 # 27
-  0.1706000000000000    0.9856000000000000    0.0000000000000000 # 28
-  0.6889999999999999    0.5400000000000000    0.0000000000000000 # 29
-  0.1360000000000000    0.5560000000000002    0.5000000000000000 # 210
-  0.8520000000000000    0.5300000000000000    0.5000000000000000 # 211
-  0.0250000000000000    0.8290000000000000    0.5000000000000000 # 212
-  0.3520000000000000    0.8620000000000000    0.0000000000000000 # 213
-  0.8149999999999999    0.8294000000000000    0.0000000000000000 # 214
-  0.8510000000000000    0.3110000000000000    0.0000000000000000 # 215
-  0.4200000000000000    0.8640000000000000    0.5000000000000000 # 216
-  0.6780000000000002    0.1480000000000000    0.5000000000000000 # 217
-  0.8040000000000002    0.9750000000000000    0.5000000000000000 # 218
-  0.2284000000000000    0.1226000000000000    0.2375000000000000 # 31
-  0.2092000000000000    0.4363000000000001    0.2638000000000000 # 32
-  0.5515000000000000    0.1060000000000000    0.2537000000000000 # 33
-  0.8942000000000000    0.7716000000000000    0.7625000000000000 # 34
-  0.2271000000000000    0.7907999999999999    0.7362000000000000 # 35
-  0.5545000000000000    0.4485000000000000    0.7463000000000000 # 36
-  0.8774000000000000    0.1058000000000000    0.2375000000000000 # 37
-  0.5637000000000000    0.7729000000000000    0.2638000000000000 # 38
-  0.8940000000000000    0.4455000000000000    0.2537000000000000 # 39
-  0.2284000000000000    0.1226000000000000    0.7625000000000000 # 310
-  0.2092000000000000    0.4363000000000001    0.7362000000000000 # 311
-  0.5515000000000000    0.1060000000000000    0.7463000000000000 # 312
-  0.8942000000000000    0.7716000000000000    0.2375000000000000 # 313
-  0.2271000000000000    0.7907999999999999    0.2638000000000000 # 314
-  0.5545000000000000    0.4485000000000000    0.2537000000000000 # 315
-  0.8774000000000000    0.1058000000000000    0.7625000000000000 # 316
-  0.5637000000000000    0.7729000000000000    0.7362000000000000 # 317
-  0.8940000000000000    0.4455000000000000    0.7463000000000000 # 318
diff --git a/test/functional/python/data/hexagonal/POSCAR-175 b/test/functional/python/data/hexagonal/POSCAR-175
deleted file mode 100644
index 34c3c7f17..000000000
--- a/test/functional/python/data/hexagonal/POSCAR-175
+++ /dev/null
@@ -1,75 +0,0 @@
-POSCAR generated by cell class
-1.0
- 12.6520940466584602    0.0000000000000000    0.0000000000000000
- -6.3260470233292274   10.9570348554760866    0.0000000000000000
-  0.0000000000000000    0.0000000000000000    9.1380957001422392
- 54 14
-Direct
-  0.3333333333333333    0.6666666666666666    0.0000000000000000 # 11
-  0.3333333333333333    0.6666666666666666    0.3090000000000000 # 12
-  0.0120000000000000    0.1270000000000000    0.0000000000000000 # 13
-  0.2400000000000000    0.0600000000000000    0.5000000000000000 # 14
-  0.0680000000000000    0.2620000000000000    0.2410000000000000 # 15
-  0.1150000000000000    0.4980000000000000    0.1490000000000000 # 16
-  0.4390000000000000    0.1050000000000000    0.3260000000000000 # 17
-  0.6666666666666666    0.3333333333333333    0.0000000000000000 # 18
-  0.6666666666666666    0.3333333333333333    0.6909999999999999 # 19
-  0.9880000000000000    0.8730000000000000    0.0000000000000000 # 110
-  0.7600000000000000    0.9399999999999999    0.5000000000000000 # 111
-  0.9319999999999999    0.7380000000000000    0.7590000000000000 # 112
-  0.8850000000000000    0.5020000000000000    0.8510000000000000 # 113
-  0.5610000000000002    0.8950000000000000    0.6740000000000002 # 114
-  0.6666666666666666    0.3333333333333333    0.3090000000000000 # 115
-  0.8850000000000000    0.0120000000000000    0.0000000000000000 # 116
-  0.1800000000000000    0.2400000000000000    0.5000000000000000 # 117
-  0.8060000000000002    0.0680000000000000    0.2410000000000000 # 118
-  0.6170000000000000    0.1150000000000000    0.1490000000000000 # 119
-  0.3340000000000001    0.4390000000000000    0.3260000000000000 # 120
-  0.3333333333333333    0.6666666666666666    0.6909999999999999 # 121
-  0.1150000000000000    0.9880000000000000    0.0000000000000000 # 122
-  0.8200000000000000    0.7600000000000000    0.5000000000000000 # 123
-  0.1940000000000000    0.9319999999999999    0.7590000000000000 # 124
-  0.3830000000000000    0.8850000000000000    0.8510000000000000 # 125
-  0.6660000000000001    0.5610000000000002    0.6740000000000002 # 126
-  0.8730000000000000    0.8850000000000000    0.0000000000000000 # 127
-  0.9399999999999999    0.1800000000000000    0.5000000000000000 # 128
-  0.7380000000000000    0.8060000000000002    0.2410000000000000 # 129
-  0.5020000000000000    0.6170000000000000    0.1490000000000000 # 130
-  0.8950000000000000    0.3340000000000001    0.3260000000000000 # 131
-  0.1270000000000000    0.1150000000000000    0.0000000000000000 # 132
-  0.0600000000000000    0.8200000000000000    0.5000000000000000 # 133
-  0.2620000000000000    0.1940000000000000    0.7590000000000000 # 134
-  0.4980000000000000    0.3830000000000000    0.8510000000000000 # 135
-  0.1050000000000000    0.6660000000000001    0.6740000000000002 # 136
-  0.9319999999999999    0.7380000000000000    0.2410000000000000 # 137
-  0.8850000000000000    0.5020000000000000    0.1490000000000000 # 138
-  0.5610000000000002    0.8950000000000000    0.3260000000000000 # 139
-  0.0680000000000000    0.2620000000000000    0.7590000000000000 # 140
-  0.1150000000000000    0.4980000000000000    0.8510000000000000 # 141
-  0.4390000000000000    0.1050000000000000    0.6740000000000002 # 142
-  0.1940000000000000    0.9319999999999999    0.2410000000000000 # 143
-  0.3830000000000000    0.8850000000000000    0.1490000000000000 # 144
-  0.6660000000000001    0.5610000000000002    0.3260000000000000 # 145
-  0.8060000000000002    0.0680000000000000    0.7590000000000000 # 146
-  0.6170000000000000    0.1150000000000000    0.8510000000000000 # 147
-  0.3340000000000001    0.4390000000000000    0.6740000000000002 # 148
-  0.2620000000000000    0.1940000000000000    0.2410000000000000 # 149
-  0.4980000000000000    0.3830000000000000    0.1490000000000000 # 150
-  0.1050000000000000    0.6660000000000001    0.3260000000000000 # 151
-  0.7380000000000000    0.8060000000000002    0.7590000000000000 # 152
-  0.5020000000000000    0.6170000000000000    0.8510000000000000 # 153
-  0.8950000000000000    0.3340000000000001    0.6740000000000002 # 154
-  0.0000000000000000    0.0000000000000000    0.3240000000000000 # 21
-  0.3950000000000001    0.1250000000000000    0.0000000000000000 # 22
-  0.1230000000000000    0.4640000000000000    0.5000000000000000 # 23
-  0.6050000000000000    0.8750000000000000    0.0000000000000000 # 24
-  0.8770000000000000    0.5360000000000000    0.5000000000000000 # 25
-  0.2700000000000000    0.3950000000000001    0.0000000000000000 # 26
-  0.6590000000000000    0.1230000000000000    0.5000000000000000 # 27
-  0.0000000000000000    0.0000000000000000    0.6760000000000002 # 28
-  0.7300000000000000    0.6050000000000000    0.0000000000000000 # 29
-  0.3410000000000001    0.8770000000000000    0.5000000000000000 # 210
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-  0.5360000000000000    0.6590000000000000    0.5000000000000000 # 212
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-  0.4640000000000000    0.3410000000000001    0.5000000000000000 # 214
diff --git a/test/functional/python/data/hexagonal/POSCAR-175-2 b/test/functional/python/data/hexagonal/POSCAR-175-2
deleted file mode 100644
index 936c68ced..000000000
--- a/test/functional/python/data/hexagonal/POSCAR-175-2
+++ /dev/null
@@ -1,29 +0,0 @@
-POSCAR generated by cell class
-1.0
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- -2.7294987156562356    4.7276304547105985    0.0000000000000000
-  0.0000000000000000    0.0000000000000000    6.1789970925224003
- 6 4 12
-Direct
-  0.0000000000000000    0.0000000000000000    0.0000000000000000 # 11
-  0.0000000000000000    0.0000000000000000    0.5000000000000000 # 12
-  0.3333333333333333    0.6666666666666666    0.6670000000000001 # 13
-  0.6666666666666666    0.3333333333333333    0.3330000000000001 # 14
-  0.6666666666666666    0.3333333333333333    0.6670000000000001 # 15
-  0.3333333333333333    0.6666666666666666    0.3330000000000001 # 16
-  0.3333333333333333    0.6666666666666666    0.1670000000000000 # 21
-  0.6666666666666666    0.3333333333333333    0.8330000000000000 # 22
-  0.6666666666666666    0.3333333333333333    0.1670000000000000 # 23
-  0.3333333333333333    0.6666666666666666    0.8330000000000000 # 24
-  0.1390000000000000    0.4030000000000001    0.2500000000000000 # 31
-  0.8610000000000000    0.5970000000000000    0.7500000000000000 # 32
-  0.7360000000000000    0.1390000000000000    0.2500000000000000 # 33
-  0.2640000000000000    0.8610000000000000    0.7500000000000000 # 34
-  0.5970000000000000    0.7360000000000000    0.2500000000000000 # 35
-  0.4030000000000001    0.2640000000000000    0.7500000000000000 # 36
-  0.8610000000000000    0.5970000000000000    0.2500000000000000 # 37
-  0.1390000000000000    0.4030000000000001    0.7500000000000000 # 38
-  0.2640000000000000    0.8610000000000000    0.2500000000000000 # 39
-  0.7360000000000000    0.1390000000000000    0.7500000000000000 # 310
-  0.4030000000000001    0.2640000000000000    0.2500000000000000 # 311
-  0.5970000000000000    0.7360000000000000    0.7500000000000000 # 312
diff --git a/test/functional/python/data/hexagonal/POSCAR-176 b/test/functional/python/data/hexagonal/POSCAR-176
deleted file mode 100644
index 508d2546c..000000000
--- a/test/functional/python/data/hexagonal/POSCAR-176
+++ /dev/null
@@ -1,15 +0,0 @@
-POSCAR generated by cell class
-1.0
-  6.4179969800629095    0.0000000000000000    0.0000000000000000
- -3.2089984900314534    5.5581484261462890    0.0000000000000000
-  0.0000000000000000    0.0000000000000000    3.7429982387621501
- 2 6
-Direct
-  0.3333333333333333    0.6666666666666666    0.2500000000000000 # 11
-  0.6666666666666666    0.3333333333333333    0.7500000000000000 # 12
-  0.3923000000000000    0.3108000000000001    0.2500000000000000 # 21
-  0.6077000000000000    0.6892000000000000    0.7500000000000000 # 22
-  0.0815000000000000    0.3923000000000000    0.7500000000000000 # 23
-  0.9185000000000000    0.6077000000000000    0.2500000000000000 # 24
-  0.6892000000000000    0.0815000000000000    0.2500000000000000 # 25
-  0.3108000000000001    0.9185000000000000    0.7500000000000000 # 26
diff --git a/test/functional/python/data/hexagonal/POSCAR-176-2 b/test/functional/python/data/hexagonal/POSCAR-176-2
deleted file mode 100644
index 33ec46073..000000000
--- a/test/functional/python/data/hexagonal/POSCAR-176-2
+++ /dev/null
@@ -1,55 +0,0 @@
-$cell vectors
-1.0
- 11.6699945087775347    0.0000000000000000    0.0000000000000000
- -5.8349972543887612   10.1065117066262431    0.0000000000000000
-  0.0000000000000000    0.0000000000000000    9.9499953181093730
- 6 24 6 6 6
-Direct
-  0.3183999999999998    0.3618999999999999    0.2500000000000000 # Sb1
-  0.6815999999999997    0.6381000000000000    0.7500000000000002 # Sb2
-  0.9564999999999999    0.3184000000000002    0.7500000000000002 # Sb3
-  0.0435000000000001    0.6816000000000002    0.2500000000000000 # Sb4
-  0.6380999999999997    0.9565000000000002    0.2500000000000000 # Sb5
-  0.3619000000000001    0.0435000000000002    0.7500000000000002 # Sb6
-  0.1844999999999997    0.1379999999999998    0.2500000000000000 # Cl1
-  0.5276999999999996    0.3912999999999998    0.2500000000000000 # Cl2
-  0.3118999999999997    0.3760999999999999    0.0185000000000003 # Cl3
-  0.8154999999999997    0.8620000000000001    0.7500000000000002 # Cl4
-  0.4722999999999998    0.6087000000000001    0.7500000000000002 # Cl5
-  0.6880999999999997    0.6239000000000000    0.9815000000000004 # Cl6
-  1.0465000000000000    0.1845000000000001    0.7500000000000002 # Cl7
-  1.1363999999999994    0.5276999999999998    0.7500000000000002 # Cl8
-  0.9357999999999997    0.3118999999999998    0.5185000000000004 # Cl9
- -0.0464999999999998    0.8155000000000003    0.2500000000000000 # Cl10
- -0.1364000000000002    0.4723000000000000    0.2500000000000000 # Cl11
-  0.0641999999999998    0.6881000000000000    0.4815000000000004 # Cl12
-  0.8619999999999994    1.0465000000000002    0.2500000000000000 # Cl13
-  0.6087000000000000    1.1364000000000005    0.2500000000000000 # Cl14
-  0.6238999999999998    0.9357999999999999    0.0185000000000003 # Cl15
-  0.1380000000000001   -0.0464999999999998    0.7500000000000002 # Cl16
-  0.3913000000000000   -0.1364000000000000    0.7500000000000002 # Cl17
-  0.3761000000000002    0.0642000000000001    0.9815000000000004 # Cl18
-  0.6880999999999997    0.6239000000000000    0.5185000000000004 # Cl19
-  0.3118999999999997    0.3760999999999999    0.4815000000000004 # Cl20
-  0.0641999999999998    0.6881000000000000    0.0185000000000003 # Cl21
-  0.9357999999999997    0.3118999999999998    0.9815000000000004 # Cl22
-  0.3761000000000002    0.0642000000000001    0.5185000000000004 # Cl23
-  0.6238999999999998    0.9357999999999999    0.4815000000000004 # Cl24
-  0.3720000000000001    0.5740000000000002    0.2500000000000000 # N1
-  0.6280000000000001    0.4260000000000003    0.7500000000000002 # N2
-  0.7980000000000000    0.3720000000000003    0.7500000000000002 # N3
-  0.2020000000000001    0.6280000000000002    0.2500000000000000 # N4
-  0.4259999999999998    0.7979999999999999    0.2500000000000000 # N5
-  0.5740000000000001    0.2019999999999999    0.7500000000000002 # N6
-  0.2399999999999997    0.5370000000000004    0.2500000000000000 # C1
-  0.7599999999999998    0.4630000000000001    0.7500000000000002 # C2
-  0.7029999999999997    0.2400000000000001    0.7500000000000002 # C3
-  0.2969999999999998    0.7600000000000003    0.2500000000000000 # C4
-  0.4629999999999999    0.7030000000000003    0.2500000000000000 # C5
-  0.5369999999999998    0.2970000000000002    0.7500000000000002 # C6
-  0.1639999999999997    0.4139999999999999    0.2500000000000000 # O1
-  0.8359999999999996    0.5860000000000000    0.7500000000000002 # O2
-  0.7499999999999998    0.1640000000000002    0.7500000000000002 # O3
-  0.2499999999999998    0.8360000000000001    0.2500000000000000 # O4
-  0.5860000000000000    0.7500000000000001    0.2500000000000000 # O5
-  0.4140000000000002    0.2500000000000003    0.7500000000000002 # O6
diff --git a/test/functional/python/data/hexagonal/POSCAR-177 b/test/functional/python/data/hexagonal/POSCAR-177
deleted file mode 100644
index ca2cbeb58..000000000
--- a/test/functional/python/data/hexagonal/POSCAR-177
+++ /dev/null
@@ -1,68 +0,0 @@
-$cell vectors
-1.0
-  6.3412970161534687    0.0000000000000000    0.0000000000000000
- -3.1706485080767317    5.4917243089313610    0.0000000000000000
-  0.0000000000000000    0.0000000000000000    6.4621969592649675
- 1 12 48
-Direct
-  0.0000000000000000    0.0000000000000000    0.0000000000000000 # Pb1
-  0.6890000000000003    0.6340000000000007    0.4899999999999998 # S1
-  0.0550000000000004    0.6890000000000006    0.4899999999999998 # S2
-  0.3660000000000002    0.0549999999999999    0.4899999999999998 # S3
-  0.3110000000000002    0.3660000000000003    0.4899999999999998 # S4
-  0.9450000000000001    0.3110000000000005    0.4899999999999998 # S5
-  0.6339999999999998    0.9450000000000002    0.4899999999999998 # S6
-  0.0549999999999998    0.3660000000000003    0.5100000000000003 # S7
-  0.3109999999999995    0.9450000000000002    0.5100000000000003 # S8
-  0.6340000000000003    0.6890000000000006    0.5100000000000003 # S9
-  0.3660000000000002    0.3110000000000005    0.5100000000000003 # S10
-  0.9450000000000000    0.6340000000000007    0.5100000000000003 # S11
-  0.6889999999999996    0.0549999999999999    0.5100000000000003 # S12
-  0.7329999999999997    0.7949999999999999    0.6659999999999998 # O1
-  0.6980000000000004    0.7410000000000007    0.2810000000000003 # O2
-  0.8239999999999998    0.5030000000000002    0.4899999999999998 # O3
-  0.1990000000000004    0.7440000000000004    0.8739999999999996 # O4
-  0.9380000000000003    0.7330000000000003    0.6659999999999998 # O5
-  0.9570000000000000    0.6980000000000006    0.2810000000000003 # O6
-  0.3210000000000000    0.8240000000000002    0.4899999999999998 # O7
-  0.4550000000000002    0.1990000000000006    0.8739999999999996 # O8
-  0.2049999999999997    0.9380000000000004    0.6659999999999998 # O9
-  0.2589999999999999    0.9570000000000008    0.2810000000000003 # O10
-  0.4970000000000002    0.3210000000000001    0.4899999999999998 # O11
-  0.2559999999999997    0.4550000000000002    0.8739999999999996 # O12
-  0.2670000000000004    0.2050000000000000    0.6659999999999998 # O13
-  0.3020000000000002    0.2590000000000003    0.2810000000000003 # O14
-  0.1760000000000002    0.4969999999999999    0.4899999999999998 # O15
-  0.8009999999999997    0.2559999999999997    0.8739999999999996 # O16
-  0.0619999999999998    0.2669999999999998    0.6659999999999998 # O17
-  0.0429999999999998    0.3020000000000004    0.2809999999999995 # O18
-  0.6790000000000000    0.1759999999999997    0.4899999999999998 # O19
-  0.5450000000000003    0.8010000000000003    0.8739999999999996 # O20
-  0.7949999999999996    0.0619999999999998    0.6659999999999998 # O21
-  0.7409999999999999    0.0430000000000001    0.2810000000000003 # O22
-  0.5029999999999998    0.6790000000000000    0.4899999999999998 # O23
-  0.7439999999999996    0.5449999999999997    0.8739999999999996 # O24
-  0.9379999999999997    0.2050000000000000    0.3340000000000004 # O25
-  0.9570000000000001    0.2590000000000003    0.7189999999999998 # O26
-  0.3210000000000001    0.4969999999999999    0.5100000000000003 # O27
-  0.4550000000000000    0.2559999999999997    0.1259999999999996 # O28
-  0.2669999999999995    0.0619999999999998    0.3340000000000004 # O29
-  0.3020000000000004    0.0430000000000001    0.7189999999999998 # O30
-  0.1759999999999996    0.6790000000000000    0.5100000000000003 # O31
-  0.8009999999999998    0.5449999999999997    0.1259999999999996 # O32
-  0.7950000000000004    0.7330000000000003    0.3339999999999995 # O33
-  0.7410000000000003    0.6980000000000006    0.7189999999999998 # O34
-  0.5030000000000002    0.8240000000000002    0.5100000000000003 # O35
-  0.7440000000000003    0.1990000000000006    0.1259999999999996 # O36
-  0.2049999999999997    0.2669999999999998    0.3339999999999995 # O37
-  0.2590000000000003    0.3020000000000004    0.7189999999999998 # O38
-  0.4969999999999997    0.1759999999999997    0.5100000000000003 # O39
-  0.2560000000000001    0.8010000000000003    0.1259999999999996 # O40
-  0.0619999999999996    0.7949999999999999    0.3339999999999995 # O41
-  0.0430000000000005    0.7410000000000007    0.7189999999999998 # O42
-  0.6790000000000000    0.5030000000000002    0.5100000000000003 # O43
-  0.5450000000000002    0.7440000000000004    0.1259999999999996 # O44
-  0.7329999999999998    0.9380000000000004    0.3339999999999995 # O45
-  0.6980000000000002    0.9570000000000008    0.7189999999999998 # O46
-  0.8239999999999995    0.3210000000000001    0.5100000000000003 # O47
-  0.1990000000000001    0.4550000000000002    0.1259999999999996 # O48
diff --git a/test/functional/python/data/hexagonal/POSCAR-179 b/test/functional/python/data/hexagonal/POSCAR-179
deleted file mode 100644
index bb4cdf6fc..000000000
--- a/test/functional/python/data/hexagonal/POSCAR-179
+++ /dev/null
@@ -1,25 +0,0 @@
-POSCAR generated by cell class
-1.0
-  7.2212966020767100    0.0000000000000000    0.0000000000000000
- -3.6106483010383532    6.2538263056606782    0.0000000000000000
-  0.0000000000000000    0.0000000000000000    6.9071967498738802
- 6 12
-Direct
-  0.7671500000000000    0.2328500000000000    0.5833055583333334 # 11
-  0.5343000000000000    0.7671500000000000    0.4166388916666667 # 12
-  0.7671500000000000    0.5343000000000000    0.2499722250000000 # 13
-  0.2328500000000000    0.7671500000000000    0.0833055583333333 # 14
-  0.4657000000000000    0.2328500000000000    0.9166388916666666 # 15
-  0.2328500000000000    0.4657000000000000    0.7499722250000002 # 16
-  0.7778000000000002    0.3889000000000001    0.4166388916666667 # 21
-  0.6873000000000000    0.0000000000000000    0.4999722250000000 # 22
-  0.3889000000000001    0.7778000000000002    0.2499722250000000 # 23
-  0.6873000000000000    0.6873000000000000    0.3333055583333334 # 24
-  0.6111000000000000    0.3889000000000001    0.0833055583333333 # 25
-  0.0000000000000000    0.6873000000000000    0.1666388916666667 # 26
-  0.2222000000000000    0.6111000000000000    0.9166388916666666 # 27
-  0.3127000000000000    0.0000000000000000    0.9999722249999999 # 28
-  0.6111000000000000    0.2222000000000000    0.7499722250000002 # 29
-  0.3127000000000000    0.3127000000000000    0.8333055583333334 # 210
-  0.3889000000000001    0.6111000000000000    0.5833055583333334 # 211
-  0.0000000000000000    0.3127000000000000    0.6666388916666668 # 212
diff --git a/test/functional/python/data/hexagonal/POSCAR-179-2 b/test/functional/python/data/hexagonal/POSCAR-179-2
deleted file mode 100644
index 44c952d69..000000000
--- a/test/functional/python/data/hexagonal/POSCAR-179-2
+++ /dev/null
@@ -1,97 +0,0 @@
-POSCAR generated by cell class
-1.0
- 10.4119951007190821    0.0000000000000000    0.0000000000000000
- -5.2059975503595384    9.0170522613018402    0.0000000000000000
-  0.0000000000000000    0.0000000000000000   15.1839928552937504
- 12 12 60 6
-Direct
-  0.8424000000000001    0.6848000000000000    0.7500000000000000 # 11
-  0.4969500000000000    0.9939000000000000    0.7500000000000000 # 12
-  0.1576000000000000    0.8424000000000001    0.5833333333333334 # 13
-  0.5030500000000000    0.4969500000000000    0.5833333333333334 # 14
-  0.3152000000000000    0.1576000000000000    0.4166666666666667 # 15
-  0.0061000000000000    0.5030500000000000    0.4166666666666667 # 16
-  0.1576000000000000    0.3152000000000000    0.2500000000000000 # 17
-  0.5030500000000000    0.0061000000000000    0.2500000000000000 # 18
-  0.8424000000000001    0.1576000000000000    0.0833333333333334 # 19
-  0.4969500000000000    0.5030500000000000    0.0833333333333334 # 110
-  0.6848000000000000    0.8424000000000001    0.9166666666666666 # 111
-  0.9939000000000000    0.4969500000000000    0.9166666666666666 # 112
-  0.1704000000000000    0.4060000000000001    0.0601000000000000 # 21
-  0.7644000000000000    0.1704000000000000    0.8934333333333334 # 22
-  0.5940000000000000    0.7644000000000000    0.7267666666666668 # 23
-  0.8296000000000000    0.5940000000000000    0.5601000000000002 # 24
-  0.2356000000000000    0.8296000000000000    0.3934333333333334 # 25
-  0.4060000000000001    0.2356000000000000    0.2267666666666667 # 26
-  0.7644000000000000    0.5940000000000000    0.9399000000000000 # 27
-  0.8296000000000000    0.2356000000000000    0.2732333333333334 # 28
-  0.4060000000000001    0.1704000000000000    0.6065666666666668 # 29
-  0.5940000000000000    0.8296000000000000    0.1065666666666666 # 210
-  0.2356000000000000    0.4060000000000001    0.4399000000000000 # 211
-  0.1704000000000000    0.7644000000000000    0.7732333333333334 # 212
-  0.1976000000000000    0.4597000000000000    0.1566000000000000 # 31
-  0.0519000000000000    0.2464000000000000    0.0547000000000000 # 32
-  0.3130000000000000    0.4229000000000000    0.0201000000000000 # 33
-  0.1292000000000000    0.5030000000000000    0.0075000000000000 # 34
-  0.5908000000000000    0.7113000000000002    0.3441000000000000 # 35
-  0.7379000000000000    0.1976000000000000    0.9899333333333333 # 36
-  0.8055000000000000    0.0519000000000000    0.8880333333333333 # 37
-  0.8901000000000000    0.3130000000000000    0.8534333333333334 # 38
-  0.6262000000000000    0.1292000000000000    0.8408333333333334 # 39
-  0.8794999999999999    0.5908000000000000    0.1774333333333333 # 310
-  0.5403000000000000    0.7379000000000000    0.8232666666666668 # 311
-  0.7536000000000002    0.8055000000000000    0.7213666666666668 # 312
-  0.5770999999999999    0.8901000000000000    0.6867666666666667 # 313
-  0.4970000000000000    0.6262000000000000    0.6741666666666668 # 314
-  0.2887000000000000    0.8794999999999999    0.0107666666666667 # 315
-  0.8024000000000000    0.5403000000000000    0.6566000000000000 # 316
-  0.9480999999999999    0.7536000000000002    0.5547000000000002 # 317
-  0.6870000000000002    0.5770999999999999    0.5201000000000000 # 318
-  0.8708000000000000    0.4970000000000000    0.5075000000000000 # 319
-  0.4092000000000000    0.2887000000000000    0.8441000000000000 # 320
-  0.2621000000000000    0.8024000000000000    0.4899333333333334 # 321
-  0.1945000000000000    0.9480999999999999    0.3880333333333334 # 322
-  0.1099000000000000    0.6870000000000002    0.3534333333333334 # 323
-  0.3738000000000001    0.8708000000000000    0.3408333333333334 # 324
-  0.1205000000000000    0.4092000000000000    0.6774333333333333 # 325
-  0.4597000000000000    0.2621000000000000    0.3232666666666667 # 326
-  0.2464000000000000    0.1945000000000000    0.2213666666666666 # 327
-  0.4229000000000000    0.1099000000000000    0.1867666666666667 # 328
-  0.5030000000000000    0.3738000000000001    0.1741666666666667 # 329
-  0.7113000000000002    0.1205000000000000    0.5107666666666668 # 330
-  0.7379000000000000    0.5403000000000000    0.8434000000000001 # 331
-  0.8055000000000000    0.7536000000000002    0.9453000000000000 # 332
-  0.8901000000000000    0.5770999999999999    0.9799000000000000 # 333
-  0.6262000000000000    0.4970000000000000    0.9924999999999999 # 334
-  0.8794999999999999    0.2887000000000000    0.6559000000000001 # 335
-  0.8024000000000000    0.2621000000000000    0.1767333333333333 # 336
-  0.9480999999999999    0.1945000000000000    0.2786333333333334 # 337
-  0.6870000000000002    0.1099000000000000    0.3132333333333334 # 338
-  0.8708000000000000    0.3738000000000001    0.3258333333333333 # 339
-  0.4092000000000000    0.1205000000000000    0.9892333333333334 # 340
-  0.4597000000000000    0.1976000000000000    0.5100666666666668 # 341
-  0.2464000000000000    0.0519000000000000    0.6119666666666668 # 342
-  0.4229000000000000    0.3130000000000000    0.6465666666666666 # 343
-  0.5030000000000000    0.1292000000000000    0.6591666666666668 # 344
-  0.7113000000000002    0.5908000000000000    0.3225666666666667 # 345
-  0.5403000000000000    0.8024000000000000    0.0100666666666667 # 346
-  0.7536000000000002    0.9480999999999999    0.1119666666666667 # 347
-  0.5770999999999999    0.6870000000000002    0.1465666666666666 # 348
-  0.4970000000000000    0.8708000000000000    0.1591666666666667 # 349
-  0.2887000000000000    0.4092000000000000    0.8225666666666668 # 350
-  0.2621000000000000    0.4597000000000000    0.3434000000000001 # 351
-  0.1945000000000000    0.2464000000000000    0.4453000000000000 # 352
-  0.1099000000000000    0.4229000000000000    0.4799000000000000 # 353
-  0.3738000000000001    0.5030000000000000    0.4925000000000002 # 354
-  0.1205000000000000    0.7113000000000002    0.1559000000000000 # 355
-  0.1976000000000000    0.7379000000000000    0.6767333333333334 # 356
-  0.0519000000000000    0.8055000000000000    0.7786333333333334 # 357
-  0.3130000000000000    0.8901000000000000    0.8132333333333334 # 358
-  0.1292000000000000    0.6262000000000000    0.8258333333333334 # 359
-  0.5908000000000000    0.8794999999999999    0.4892333333333334 # 360
-  0.6712500000000000    0.3425000000000001    0.7500000000000000 # 41
-  0.3287500000000000    0.6712500000000000    0.5833333333333334 # 42
-  0.6575000000000000    0.3287500000000000    0.4166666666666667 # 43
-  0.3287500000000000    0.6575000000000000    0.2500000000000000 # 44
-  0.6712500000000000    0.3287500000000000    0.0833333333333334 # 45
-  0.3425000000000001    0.6712500000000000    0.9166666666666666 # 46
diff --git a/test/functional/python/data/hexagonal/POSCAR-180 b/test/functional/python/data/hexagonal/POSCAR-180
deleted file mode 100644
index 9208499d1..000000000
--- a/test/functional/python/data/hexagonal/POSCAR-180
+++ /dev/null
@@ -1,16 +0,0 @@
-$cell vectors
-1.0
-  4.8189977324592039    0.0000000000000000    0.0000000000000000
- -2.4094988662295993    4.1733744570892739    0.0000000000000000
-  0.0000000000000000    0.0000000000000000    6.5919968981886443
- 3 6
-Direct
-  0.5000000000000007    0.0000000000000000    0.4999999999999999 # Nb1
-  0.5000000000000001    0.5000000000000001    0.8333333333333329 # Nb2
- -0.0000000000000006    0.5000000000000001    0.1666666666666669 # Nb3
-  0.1599000000000003    0.3198000000000009    0.4999999999999999 # Si1
-  0.8401000000000004    0.1598999999999998    0.8333333333333329 # Si2
-  0.6801999999999997    0.8401000000000004    0.1666666666666669 # Si3
-  0.8401000000000005    0.6802000000000006    0.4999999999999999 # Si4
-  0.1598999999999998    0.8401000000000004    0.8333333333333329 # Si5
-  0.3198000000000004    0.1598999999999998    0.1666666666666669 # Si6
diff --git a/test/functional/python/data/hexagonal/POSCAR-180-2 b/test/functional/python/data/hexagonal/POSCAR-180-2
deleted file mode 100644
index d2197b41a..000000000
--- a/test/functional/python/data/hexagonal/POSCAR-180-2
+++ /dev/null
@@ -1,16 +0,0 @@
-$cell vectors
-1.0
-  4.8999976943453252    0.0000000000000000    0.0000000000000000
- -2.4499988471726595    4.2435224817882276    0.0000000000000000
-  0.0000000000000000    0.0000000000000000    5.3799974684852732
- 3 6
-Direct
-  0.4999999999999993    0.0000000000000000    0.0000000000000000 # Be1
-  0.4999999999999990    0.4999999999999994    0.3333333333333333 # Be2
- -0.0000000000000003    0.4999999999999994    0.6666666666666665 # Be3
-  0.2109999999999998    0.4220000000000002    0.4999999999999994 # F1
-  0.7889999999999990    0.2109999999999995    0.8333333333333328 # F2
-  0.5779999999999992    0.7889999999999994    0.1666666666666662 # F3
-  0.7889999999999988    0.5779999999999998    0.4999999999999994 # F4
-  0.2109999999999991    0.7889999999999994    0.8333333333333328 # F5
-  0.4219999999999990    0.2109999999999995    0.1666666666666662 # F6
diff --git a/test/functional/python/data/hexagonal/POSCAR-181 b/test/functional/python/data/hexagonal/POSCAR-181
deleted file mode 100644
index 689893aaf..000000000
--- a/test/functional/python/data/hexagonal/POSCAR-181
+++ /dev/null
@@ -1,16 +0,0 @@
-POSCAR generated by cell class
-1.0
-  4.4282979162998792    0.0000000000000000    0.0000000000000000
- -2.2141489581499387    3.8350184910413914    0.0000000000000000
-  0.0000000000000000    0.0000000000000000    6.3679970035900002
- 3 6
-Direct
-  0.5000000000000000    0.0000000000000000    0.0000000000000000 # 11
-  0.5000000000000000    0.5000000000000000    0.6666666666666667 # 12
-  0.0000000000000000    0.5000000000000000    0.3333333333333333 # 13
-  0.1657500000000000    0.3315000000000000    0.0000000000000000 # 21
-  0.8342500000000002    0.1657500000000000    0.6666666666666667 # 22
-  0.6685000000000000    0.8342500000000002    0.3333333333333333 # 23
-  0.8342500000000002    0.6685000000000000    0.0000000000000000 # 24
-  0.1657500000000000    0.8342500000000002    0.6666666666666667 # 25
-  0.3315000000000000    0.1657500000000000    0.3333333333333333 # 26
diff --git a/test/functional/python/data/hexagonal/POSCAR-181-2 b/test/functional/python/data/hexagonal/POSCAR-181-2
deleted file mode 100644
index a1f25e4cd..000000000
--- a/test/functional/python/data/hexagonal/POSCAR-181-2
+++ /dev/null
@@ -1,91 +0,0 @@
-$cell vectors
-1.0
- 10.4817950678752645    0.0000000000000000    0.0000000000000000
- -5.2408975339376269    9.0775008060424121    0.0000000000000000
-  0.0000000000000000    0.0000000000000000   11.1749947416957092
- 12 12 48 12
-Direct
-  0.2491999999999999    0.0000000000000000    0.0000000000000000 # Si1
-  0.2484999999999997    0.4970000000000000    0.0000000000000000 # Si2
-  0.2492000000000000    0.2491999999999999    0.6666666666666667 # Si3
-  0.7515000000000001    0.2484999999999997    0.6666666666666667 # Si4
-  0.0000000000000001    0.2491999999999999    0.3333333333333334 # Si5
-  0.5030000000000001    0.7515000000000004    0.3333333333333334 # Si6
-  0.7508000000000001    0.0000000000000000    0.0000000000000000 # Si7
-  0.7514999999999998    0.5030000000000000    0.0000000000000000 # Si8
-  0.7507999999999999    0.7508000000000001    0.6666666666666667 # Si9
-  0.2485000000000000    0.7515000000000004    0.6666666666666667 # Si10
- -0.0000000000000001    0.7508000000000001    0.3333333333333334 # Si11
-  0.4970000000000000    0.2484999999999997    0.3333333333333334 # Si12
-  0.2511000000000003    0.0000000000000000    0.4999999999999998 # Al1
-  0.2511999999999996    0.5023999999999998    0.4999999999999998 # Al2
-  0.2511000000000001    0.2511000000000002    0.1666666666666669 # Al3
-  0.7488000000000005    0.2512000000000003    0.1666666666666669 # Al4
-  0.0000000000000004    0.2511000000000002    0.8333333333333331 # Al5
-  0.4976000000000001    0.7488000000000004    0.8333333333333331 # Al6
-  0.7488999999999998    0.0000000000000000    0.5000000000000002 # Al7
-  0.7487999999999998    0.4976000000000001    0.5000000000000002 # Al8
-  0.7488999999999999    0.7488999999999998    0.1666666666666669 # Al9
-  0.2512000000000000    0.7488000000000004    0.1666666666666669 # Al10
- -0.0000000000000004    0.7488999999999998    0.8333333333333331 # Al11
-  0.5024000000000002    0.2512000000000003    0.8333333333333331 # Al12
-  0.0866000000000001    0.1987000000000001    0.2424000000000001 # O1
-  0.6036999999999999    0.7013000000000000    0.2621999999999998 # O2
-  0.1051000000000000    0.7076000000000000    0.2625999999999999 # O3
-  0.5917999999999999    0.2025999999999997    0.2499000000000000 # O4
-  0.8879000000000004    0.0866000000000002    0.9090666666666667 # O5
-  0.9024000000000001    0.6037000000000000    0.9288666666666668 # O6
-  0.3975000000000002    0.1051000000000003    0.9292666666666667 # O7
-  0.3892000000000000    0.5918000000000001    0.9165666666666668 # O8
-  0.8013000000000001    0.8879000000000002    0.5757333333333333 # O9
-  0.2986999999999996    0.9024000000000001    0.5955333333333331 # O10
-  0.2924000000000001    0.3975000000000002    0.5959333333333333 # O11
-  0.7973999999999999    0.3891999999999998    0.5832333333333334 # O12
-  0.9133999999999998    0.8012999999999999    0.2424000000000001 # O13
-  0.3963000000000001    0.2987000000000000    0.2621999999999998 # O14
-  0.8949000000000000    0.2923999999999999    0.2625999999999999 # O15
-  0.4082000000000001    0.7974000000000002    0.2499000000000000 # O16
-  0.1120999999999999    0.9133999999999998    0.9090666666666667 # O17
-  0.0976000000000000    0.3963000000000000    0.9288666666666668 # O18
-  0.6025000000000003    0.8949000000000004    0.9292666666666667 # O19
-  0.6108000000000001    0.4082000000000000    0.9165666666666668 # O20
-  0.1987000000000000    0.1120999999999999    0.5757333333333333 # O21
-  0.7013000000000000    0.0976000000000000    0.5955333333333331 # O22
-  0.7076000000000000    0.6024999999999997    0.5959333333333333 # O23
-  0.2026000000000002    0.6108000000000002    0.5832333333333334 # O24
-  0.8878999999999999    0.8012999999999999    0.7576000000000001 # O25
-  0.9024000000000002    0.2987000000000000    0.7377999999999999 # O26
-  0.3974999999999997    0.2923999999999999    0.7374000000000003 # O27
-  0.3891999999999998    0.7974000000000002    0.7501000000000001 # O28
-  0.9133999999999998    0.1120999999999999    0.4242666666666667 # O29
-  0.3963000000000000    0.0976000000000000    0.4044666666666669 # O30
-  0.8948999999999999    0.6024999999999997    0.4040666666666669 # O31
-  0.4081999999999999    0.6108000000000002    0.4167666666666668 # O32
-  0.1987000000000000    0.0866000000000002    0.0909333333333333 # O33
-  0.7012999999999998    0.6037000000000000    0.0711333333333331 # O34
-  0.7075999999999997    0.1050999999999997    0.0707333333333335 # O35
-  0.2026000000000001    0.5918000000000001    0.0834333333333334 # O36
-  0.8012999999999995    0.9133999999999998    0.0909333333333333 # O37
-  0.2986999999999996    0.3963000000000000    0.0711333333333331 # O38
-  0.2923999999999998    0.8949000000000004    0.0707333333333335 # O39
-  0.7973999999999999    0.4082000000000000    0.0834333333333334 # O40
-  0.1121000000000003    0.1987000000000001    0.7576000000000001 # O41
-  0.0975999999999998    0.7013000000000000    0.7377999999999999 # O42
-  0.6024999999999997    0.7076000000000000    0.7374000000000003 # O43
-  0.6108000000000000    0.2026000000000003    0.7501000000000001 # O44
-  0.0865999999999998    0.8879000000000002    0.4242666666666667 # O45
-  0.6037000000000001    0.9024000000000001    0.4044666666666669 # O46
-  0.1051000000000002    0.3975000000000002    0.4040666666666669 # O47
-  0.5917999999999997    0.3891999999999998    0.4167666666666668 # O48
-  0.0000000000000000    0.0000000000000000    0.4999999999999998 # Li1
-  0.5000000000000000    0.0000000000000000    0.0000000000000000 # Li2
-  0.5000000000000000    0.0000000000000000    0.3240000000000001 # Li3
-  0.0000000000000000    0.0000000000000000    0.1666666666666669 # Li4
-  0.4999999999999998    0.5000000000000000    0.6666666666666667 # Li5
-  0.4999999999999998    0.5000000000000000    0.9906666666666668 # Li6
-  0.0000000000000000    0.0000000000000000    0.8333333333333331 # Li7
- -0.0000000000000002    0.5000000000000000    0.3333333333333334 # Li8
- -0.0000000000000002    0.5000000000000000    0.6573333333333334 # Li9
-  0.5000000000000000    0.0000000000000000    0.6760000000000000 # Li10
-  0.4999999999999998    0.5000000000000000    0.3426666666666666 # Li11
- -0.0000000000000002    0.5000000000000000    0.0093333333333333 # Li12
diff --git a/test/functional/python/data/hexagonal/POSCAR-182 b/test/functional/python/data/hexagonal/POSCAR-182
deleted file mode 100644
index 6a9b78857..000000000
--- a/test/functional/python/data/hexagonal/POSCAR-182
+++ /dev/null
@@ -1,27 +0,0 @@
-POSCAR generated by cell class
-1.0
-  5.3099975014231919    0.0000000000000000    0.0000000000000000
- -2.6549987507115946    4.5985927302643805    0.0000000000000000
-  0.0000000000000000    0.0000000000000000   14.2499932947797596
- 4 4 12
-Direct
-  0.3333333333333333    0.6666666666666666    0.0680000000000000 # 11
-  0.6666666666666666    0.3333333333333333    0.5679999999999999 # 12
-  0.6666666666666666    0.3333333333333333    0.9319999999999999 # 13
-  0.3333333333333333    0.6666666666666666    0.4320000000000000 # 14
-  0.0000000000000000    0.0000000000000000    0.2500000000000000 # 21
-  0.3333333333333333    0.6666666666666666    0.2500000000000000 # 22
-  0.0000000000000000    0.0000000000000000    0.7500000000000000 # 23
-  0.6666666666666666    0.3333333333333333    0.7500000000000000 # 24
-  0.9630000000000000    0.2970000000000000    0.1810000000000000 # 31
-  0.6660000000000001    0.9630000000000000    0.6810000000000002 # 32
-  0.7030000000000000    0.6660000000000001    0.1810000000000000 # 33
-  0.0370000000000000    0.7030000000000000    0.6810000000000002 # 34
-  0.3340000000000001    0.0370000000000000    0.1810000000000000 # 35
-  0.2970000000000000    0.3340000000000001    0.6810000000000002 # 36
-  0.6660000000000001    0.7030000000000000    0.8190000000000000 # 37
-  0.0370000000000000    0.3340000000000001    0.8190000000000000 # 38
-  0.2970000000000000    0.9630000000000000    0.8190000000000000 # 39
-  0.7030000000000000    0.0370000000000000    0.3190000000000000 # 310
-  0.3340000000000001    0.2970000000000000    0.3190000000000000 # 311
-  0.9630000000000000    0.6660000000000001    0.3190000000000000 # 312
diff --git a/test/functional/python/data/hexagonal/POSCAR-182-2 b/test/functional/python/data/hexagonal/POSCAR-182-2
deleted file mode 100644
index f1aa38748..000000000
--- a/test/functional/python/data/hexagonal/POSCAR-182-2
+++ /dev/null
@@ -1,21 +0,0 @@
-POSCAR generated by cell class
-1.0
-  5.4579974317830109    0.0000000000000000    0.0000000000000000
- -2.7289987158915041    4.7267644297143114    0.0000000000000000
-  0.0000000000000000    0.0000000000000000    9.0159957575953893
- 2 4 8
-Direct
-  0.0000000000000000    0.0000000000000000    0.2500000000000000 # 11
-  0.0000000000000000    0.0000000000000000    0.7500000000000000 # 12
-  0.3333333333333333    0.6666666666666666    0.0550000000000001 # 21
-  0.6666666666666666    0.3333333333333333    0.5550000000000002 # 22
-  0.6666666666666666    0.3333333333333333    0.9450000000000000 # 23
-  0.3333333333333333    0.6666666666666666    0.4450000000000000 # 24
-  0.3333333333333333    0.6666666666666666    0.2500000000000000 # 31
-  0.3430000000000001    0.0000000000000000    0.0000000000000000 # 32
-  0.6666666666666666    0.3333333333333333    0.7500000000000000 # 33
-  0.3430000000000001    0.3430000000000001    0.5000000000000000 # 34
-  0.0000000000000000    0.3430000000000001    0.0000000000000000 # 35
-  0.6570000000000000    0.0000000000000000    0.5000000000000000 # 36
-  0.6570000000000000    0.6570000000000000    0.0000000000000000 # 37
-  0.0000000000000000    0.6570000000000000    0.5000000000000000 # 38
diff --git a/test/functional/python/data/hexagonal/POSCAR-183 b/test/functional/python/data/hexagonal/POSCAR-183
deleted file mode 100644
index 34b6d57ce..000000000
--- a/test/functional/python/data/hexagonal/POSCAR-183
+++ /dev/null
@@ -1,143 +0,0 @@
-POSCAR generated by cell class
-1.0
- 19.4999908244354607    0.0000000000000000    0.0000000000000000
- -9.7499954122177268   16.8874874275245688    0.0000000000000000
-  0.0000000000000000    0.0000000000000000   10.2999951534197596
- 84 52
-Direct
-  0.0000000000000000    0.0000000000000000    0.6770000000000002 # 11
-  0.2650000000000000    0.0000000000000000    0.5990000000000000 # 12
-  0.4220000000000000    0.8440000000000000    0.5540000000000002 # 13
-  0.1450000000000000    0.0000000000000000    0.8040000000000002 # 14
-  0.4290000000000000    0.0000000000000000    0.6420000000000000 # 15
-  0.2870000000000000    0.5740000000000000    0.7210000000000000 # 16
-  0.1450000000000000    0.2900000000000000    0.7610000000000000 # 17
-  0.4280000000000000    0.1440000000000000    0.6810000000000002 # 18
-  0.3333333333333333    0.6666666666666666    0.4840000000000000 # 19
-  0.5000000000000000    0.0000000000000000    0.3940000000000001 # 110
-  0.0830000000000000    0.1660000000000000    0.5720000000000000 # 111
-  0.1620000000000000    0.3240000000000000    0.4900000000000000 # 112
-  0.2500000000000000    0.5000000000000000    0.4620000000000000 # 113
-  0.4150000000000000    0.0840000000000000    0.4190000000000000 # 114
-  0.2650000000000000    0.2650000000000000    0.5990000000000000 # 115
-  0.5780000000000000    0.4220000000000000    0.5540000000000002 # 116
-  0.1450000000000000    0.1450000000000000    0.8040000000000002 # 117
-  0.4290000000000000    0.4290000000000000    0.6420000000000000 # 118
-  0.7130000000000000    0.2870000000000000    0.7210000000000000 # 119
-  0.8550000000000000    0.1450000000000000    0.7610000000000000 # 120
-  0.2840000000000000    0.4280000000000000    0.6810000000000002 # 121
-  0.6666666666666666    0.3333333333333333    0.4840000000000000 # 122
-  0.5000000000000000    0.5000000000000000    0.3940000000000001 # 123
-  0.9169999999999999    0.0830000000000000    0.5720000000000000 # 124
-  0.8380000000000000    0.1620000000000000    0.4900000000000000 # 125
-  0.7500000000000000    0.2500000000000000    0.4620000000000000 # 126
-  0.3310000000000000    0.4150000000000000    0.4190000000000000 # 127
-  0.0000000000000000    0.2650000000000000    0.5990000000000000 # 128
-  0.1560000000000000    0.5780000000000000    0.5540000000000002 # 129
-  0.0000000000000000    0.1450000000000000    0.8040000000000002 # 130
-  0.0000000000000000    0.4290000000000000    0.6420000000000000 # 131
-  0.4260000000000000    0.7130000000000000    0.7210000000000000 # 132
-  0.7100000000000000    0.8550000000000000    0.7610000000000000 # 133
-  0.8560000000000000    0.2840000000000000    0.6810000000000002 # 134
-  0.0000000000000000    0.5000000000000000    0.3940000000000001 # 135
-  0.8340000000000000    0.9169999999999999    0.5720000000000000 # 136
-  0.6760000000000002    0.8380000000000000    0.4900000000000000 # 137
-  0.5000000000000000    0.7500000000000000    0.4620000000000000 # 138
-  0.9159999999999999    0.3310000000000000    0.4190000000000000 # 139
-  0.7350000000000000    0.0000000000000000    0.5990000000000000 # 140
-  0.5780000000000000    0.1560000000000000    0.5540000000000002 # 141
-  0.8550000000000000    0.0000000000000000    0.8040000000000002 # 142
-  0.5710000000000000    0.0000000000000000    0.6420000000000000 # 143
-  0.7130000000000000    0.4260000000000000    0.7210000000000000 # 144
-  0.8550000000000000    0.7100000000000000    0.7610000000000000 # 145
-  0.5720000000000000    0.8560000000000000    0.6810000000000002 # 146
-  0.9169999999999999    0.8340000000000000    0.5720000000000000 # 147
-  0.8380000000000000    0.6760000000000002    0.4900000000000000 # 148
-  0.7500000000000000    0.5000000000000000    0.4620000000000000 # 149
-  0.5850000000000000    0.9159999999999999    0.4190000000000000 # 150
-  0.7350000000000000    0.7350000000000000    0.5990000000000000 # 151
-  0.4220000000000000    0.5780000000000000    0.5540000000000002 # 152
-  0.8550000000000000    0.8550000000000000    0.8040000000000002 # 153
-  0.5710000000000000    0.5710000000000000    0.6420000000000000 # 154
-  0.2870000000000000    0.7130000000000000    0.7210000000000000 # 155
-  0.1450000000000000    0.8550000000000000    0.7610000000000000 # 156
-  0.7160000000000000    0.5720000000000000    0.6810000000000002 # 157
-  0.0830000000000000    0.9169999999999999    0.5720000000000000 # 158
-  0.1620000000000000    0.8380000000000000    0.4900000000000000 # 159
-  0.2500000000000000    0.7500000000000000    0.4620000000000000 # 160
-  0.6690000000000002    0.5850000000000000    0.4190000000000000 # 161
-  0.0000000000000000    0.7350000000000000    0.5990000000000000 # 162
-  0.8440000000000000    0.4220000000000000    0.5540000000000002 # 163
-  0.0000000000000000    0.8550000000000000    0.8040000000000002 # 164
-  0.0000000000000000    0.5710000000000000    0.6420000000000000 # 165
-  0.5740000000000000    0.2870000000000000    0.7210000000000000 # 166
-  0.2900000000000000    0.1450000000000000    0.7610000000000000 # 167
-  0.1440000000000000    0.7160000000000000    0.6810000000000002 # 168
-  0.1660000000000000    0.0830000000000000    0.5720000000000000 # 169
-  0.3240000000000000    0.1620000000000000    0.4900000000000000 # 170
-  0.5000000000000000    0.2500000000000000    0.4620000000000000 # 171
-  0.0840000000000000    0.6690000000000002    0.4190000000000000 # 172
-  0.7160000000000000    0.1440000000000000    0.6810000000000002 # 173
-  0.6690000000000002    0.0840000000000000    0.4190000000000000 # 174
-  0.4280000000000000    0.2840000000000000    0.6810000000000002 # 175
-  0.4150000000000000    0.3310000000000000    0.4190000000000000 # 176
-  0.8560000000000000    0.5720000000000000    0.6810000000000002 # 177
-  0.9159999999999999    0.5850000000000000    0.4190000000000000 # 178
-  0.1440000000000000    0.4280000000000000    0.6810000000000002 # 179
-  0.0840000000000000    0.4150000000000000    0.4190000000000000 # 180
-  0.2840000000000000    0.8560000000000000    0.6810000000000002 # 181
-  0.3310000000000000    0.9159999999999999    0.4190000000000000 # 182
-  0.5720000000000000    0.7160000000000000    0.6810000000000002 # 183
-  0.5850000000000000    0.6690000000000002    0.4190000000000000 # 184
-  0.0000000000000000    0.0000000000000000    0.9399999999999999 # 21
-  0.3333333333333333    0.6666666666666666    0.9399999999999999 # 22
-  0.1130000000000000    0.2260000000000000    0.0110000000000000 # 23
-  0.2220000000000000    0.4440000000000000    0.9090000000000000 # 24
-  0.4330000000000000    0.8660000000000000    0.8169999999999999 # 25
-  0.3200000000000000    0.0000000000000000    0.8440000000000000 # 26
-  0.0000000000000000    0.0000000000000000    0.4200000000000000 # 27
-  0.1980000000000000    0.3960000000000001    0.2480000000000000 # 28
-  0.3950000000000001    0.7900000000000001    0.3000000000000000 # 29
-  0.4040000000000001    0.0000000000000000    0.1860000000000000 # 210
-  0.2020000000000000    0.0000000000000000    0.3670000000000000 # 211
-  0.6666666666666666    0.3333333333333333    0.9399999999999999 # 212
-  0.8870000000000000    0.1130000000000000    0.0110000000000000 # 213
-  0.7780000000000000    0.2220000000000000    0.9090000000000000 # 214
-  0.5669999999999999    0.4330000000000000    0.8169999999999999 # 215
-  0.3200000000000000    0.3200000000000000    0.8440000000000000 # 216
-  0.8020000000000002    0.1980000000000000    0.2480000000000000 # 217
-  0.6050000000000000    0.3950000000000001    0.3000000000000000 # 218
-  0.4040000000000001    0.4040000000000001    0.1860000000000000 # 219
-  0.2020000000000000    0.2020000000000000    0.3670000000000000 # 220
-  0.7740000000000000    0.8870000000000000    0.0110000000000000 # 221
-  0.5560000000000002    0.7780000000000000    0.9090000000000000 # 222
-  0.1340000000000000    0.5669999999999999    0.8169999999999999 # 223
-  0.0000000000000000    0.3200000000000000    0.8440000000000000 # 224
-  0.6040000000000000    0.8020000000000002    0.2480000000000000 # 225
-  0.2100000000000000    0.6050000000000000    0.3000000000000000 # 226
-  0.0000000000000000    0.4040000000000001    0.1860000000000000 # 227
-  0.0000000000000000    0.2020000000000000    0.3670000000000000 # 228
-  0.8870000000000000    0.7740000000000000    0.0110000000000000 # 229
-  0.7780000000000000    0.5560000000000002    0.9090000000000000 # 230
-  0.5669999999999999    0.1340000000000000    0.8169999999999999 # 231
-  0.6800000000000002    0.0000000000000000    0.8440000000000000 # 232
-  0.8020000000000002    0.6040000000000000    0.2480000000000000 # 233
-  0.6050000000000000    0.2100000000000000    0.3000000000000000 # 234
-  0.5960000000000000    0.0000000000000000    0.1860000000000000 # 235
-  0.7980000000000002    0.0000000000000000    0.3670000000000000 # 236
-  0.1130000000000000    0.8870000000000000    0.0110000000000000 # 237
-  0.2220000000000000    0.7780000000000000    0.9090000000000000 # 238
-  0.4330000000000000    0.5669999999999999    0.8169999999999999 # 239
-  0.6800000000000002    0.6800000000000002    0.8440000000000000 # 240
-  0.1980000000000000    0.8020000000000002    0.2480000000000000 # 241
-  0.3950000000000001    0.6050000000000000    0.3000000000000000 # 242
-  0.5960000000000000    0.5960000000000000    0.1860000000000000 # 243
-  0.7980000000000002    0.7980000000000002    0.3670000000000000 # 244
-  0.2260000000000000    0.1130000000000000    0.0110000000000000 # 245
-  0.4440000000000000    0.2220000000000000    0.9090000000000000 # 246
-  0.8660000000000000    0.4330000000000000    0.8169999999999999 # 247
-  0.0000000000000000    0.6800000000000002    0.8440000000000000 # 248
-  0.3960000000000001    0.1980000000000000    0.2480000000000000 # 249
-  0.7900000000000001    0.3950000000000001    0.3000000000000000 # 250
-  0.0000000000000000    0.5960000000000000    0.1860000000000000 # 251
-  0.0000000000000000    0.7980000000000002    0.3670000000000000 # 252
diff --git a/test/functional/python/data/hexagonal/POSCAR-183-2 b/test/functional/python/data/hexagonal/POSCAR-183-2
deleted file mode 100644
index 09fbcd1bb..000000000
--- a/test/functional/python/data/hexagonal/POSCAR-183-2
+++ /dev/null
@@ -1,10 +0,0 @@
-$cell vectors
-1.0
-  3.3959984020401435    0.0000000000000000    0.0000000000000000
- -1.6979992010200717    2.9410208873781261    0.0000000000000000
-  0.0000000000000000    0.0000000000000000    5.0919976040013033
- 1 1 1
-Direct
-  0.0000000000000000    0.0000000000000000    0.0000000000000000 # Au1
-  0.0000000000000000    0.0000000000000000    0.4040000000000003 # C1
-  0.0000000000000000    0.0000000000000000    0.6419999999999999 # N1
diff --git a/test/functional/python/data/hexagonal/POSCAR-184 b/test/functional/python/data/hexagonal/POSCAR-184
deleted file mode 100644
index 781992e05..000000000
--- a/test/functional/python/data/hexagonal/POSCAR-184
+++ /dev/null
@@ -1,79 +0,0 @@
-$cell vectors
-1.0
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-  0.0000000000000000    0.0000000000000000    8.4525960226986268
- 12 12 48
-Direct
-  0.4524999999999998    0.3295000000000000    0.0538000000000002 # P1
-  0.1230000000000002    0.4525000000000002    0.0538000000000002 # P2
-  0.6705000000000000    0.1230000000000002    0.0538000000000002 # P3
-  0.5475000000000002    0.6705000000000001    0.0538000000000002 # P4
-  0.8769999999999998    0.5474999999999999    0.0538000000000002 # P5
-  0.3295000000000002    0.8770000000000002    0.0538000000000002 # P6
-  0.8770000000000000    0.3295000000000000    0.5537999999999998 # P7
-  0.4525000000000001    0.1230000000000002    0.5537999999999998 # P8
-  0.6704999999999999    0.5474999999999999    0.5537999999999998 # P9
-  0.3295000000000002    0.4525000000000002    0.5537999999999998 # P10
-  0.1230000000000001    0.6705000000000001    0.5537999999999998 # P11
-  0.5475000000000000    0.8770000000000002    0.5537999999999998 # P12
-  0.4564999999999999    0.3359000000000000    0.4264000000000002 # Al1
-  0.1206000000000000    0.4565000000000002    0.4264000000000002 # Al2
-  0.6641000000000000    0.1206000000000001    0.4264000000000002 # Al3
-  0.5434999999999998    0.6641000000000000    0.4264000000000002 # Al4
-  0.8794000000000001    0.5434999999999999    0.4264000000000002 # Al5
-  0.3359000000000002    0.8794000000000003    0.4264000000000002 # Al6
-  0.8794000000000001    0.3359000000000000    0.9264000000000000 # Al7
-  0.4565000000000000    0.1206000000000001    0.9264000000000000 # Al8
-  0.6640999999999999    0.5434999999999999    0.9264000000000000 # Al9
-  0.3359000000000001    0.4565000000000002    0.9264000000000000 # Al10
-  0.1206000000000000    0.6641000000000000    0.9264000000000000 # Al11
-  0.5435000000000002    0.8794000000000003    0.9264000000000000 # Al12
-  0.4199999999999998    0.2068999999999999    0.9979999999999997 # O1
-  0.4519000000000001    0.3295000000000000    0.2245999999999999 # O2
-  0.3610000000000001    0.3628999999999999    0.9919999999999998 # O3
-  0.5736999999999998    0.4199000000000000    0.9869999999999999 # O4
-  0.2130999999999999    0.4199999999999998    0.9979999999999997 # O5
-  0.1224000000000001    0.4519000000000000    0.2245999999999999 # O6
-  0.9981000000000000    0.3610000000000003    0.9919999999999998 # O7
-  0.1538000000000000    0.5737000000000001    0.9869999999999999 # O8
-  0.7930999999999999    0.2130999999999999    0.9979999999999997 # O9
-  0.6705000000000000    0.1224000000000001    0.2245999999999999 # O10
-  0.6371000000000002    0.9980999999999999    0.9919999999999998 # O11
-  0.5801000000000001    0.1538000000000000    0.9869999999999999 # O12
-  0.5800000000000002    0.7931000000000001    0.9979999999999997 # O13
-  0.5481000000000000    0.6705000000000001    0.2245999999999999 # O14
-  0.6390000000000003    0.6371000000000001    0.9919999999999998 # O15
-  0.4263000000000002    0.5801000000000002    0.9869999999999999 # O16
-  0.7868999999999999    0.5799999999999998    0.9979999999999997 # O17
-  0.8776000000000000    0.5481000000000000    0.2245999999999999 # O18
-  0.0019000000000000    0.6389999999999999    0.9919999999999998 # O19
-  0.8462000000000001    0.4263000000000000    0.9869999999999999 # O20
-  0.2069000000000001    0.7869000000000003    0.9979999999999997 # O21
-  0.3295000000000001    0.8776000000000002    0.2245999999999999 # O22
-  0.3629000000000002    0.0019000000000002    0.9919999999999998 # O23
-  0.4198999999999999    0.8462000000000001    0.9869999999999999 # O24
-  0.7868999999999999    0.2068999999999999    0.4979999999999999 # O25
-  0.8776000000000002    0.3295000000000000    0.7246000000000001 # O26
-  0.0019000000000000    0.3628999999999999    0.4920000000000002 # O27
-  0.8462000000000001    0.4199000000000000    0.4869999999999996 # O28
-  0.4199999999999999    0.2130999999999999    0.4979999999999999 # O29
-  0.4519000000000000    0.1224000000000001    0.7246000000000001 # O30
-  0.3610000000000001    0.9980999999999999    0.4920000000000002 # O31
-  0.5736999999999999    0.1538000000000000    0.4869999999999996 # O32
-  0.7931000000000002    0.5800000000000003    0.4979999999999999 # O33
-  0.6705000000000002    0.5481000000000000    0.7246000000000001 # O34
-  0.6371000000000003    0.6390000000000003    0.4920000000000002 # O35
-  0.5801000000000001    0.4263000000000000    0.4869999999999996 # O36
-  0.2068999999999998    0.4199999999999998    0.4979999999999999 # O37
-  0.3295000000000002    0.4519000000000000    0.7246000000000001 # O38
-  0.3628999999999999    0.3610000000000003    0.4920000000000002 # O39
-  0.4198999999999999    0.5737000000000001    0.4869999999999996 # O40
-  0.2131000000000001    0.7931000000000001    0.4979999999999999 # O41
-  0.1223999999999999    0.6705000000000001    0.7246000000000001 # O42
-  0.9981000000000000    0.6371000000000001    0.4920000000000002 # O43
-  0.1538000000000001    0.5801000000000002    0.4869999999999996 # O44
-  0.5799999999999998    0.7869000000000003    0.4979999999999999 # O45
-  0.5481000000000000    0.8776000000000002    0.7246000000000001 # O46
-  0.6390000000000000    0.0019000000000002    0.4920000000000002 # O47
-  0.4263000000000002    0.8462000000000001    0.4869999999999996 # O48
diff --git a/test/functional/python/data/hexagonal/POSCAR-184-2 b/test/functional/python/data/hexagonal/POSCAR-184-2
deleted file mode 100644
index 9ac8bbed3..000000000
--- a/test/functional/python/data/hexagonal/POSCAR-184-2
+++ /dev/null
@@ -1,85 +0,0 @@
-$cell vectors
-1.0
- 13.8019935055824767    0.0000000000000000    0.0000000000000000
- -6.9009967527912330   11.9528769987022603    0.0000000000000000
-  0.0000000000000000    0.0000000000000000    8.5029959989833230
- 12 12 48 6
-Direct
-  0.4532000000000000    0.3277000000000003    0.0530000000000001 # P1
-  0.1255000000000000    0.4532000000000000    0.0530000000000001 # P2
-  0.6723000000000001    0.1255000000000002    0.0530000000000001 # P3
-  0.5467999999999998    0.6723000000000002    0.0530000000000001 # P4
-  0.8745000000000001    0.5468000000000001    0.0530000000000001 # P5
-  0.3276999999999998    0.8745000000000004    0.0530000000000001 # P6
-  0.8745000000000001    0.3277000000000003    0.5529999999999998 # P7
-  0.4531999999999999    0.1255000000000002    0.5529999999999998 # P8
-  0.6722999999999999    0.5468000000000001    0.5529999999999998 # P9
-  0.3277000000000001    0.4532000000000000    0.5529999999999998 # P10
-  0.1254999999999999    0.6723000000000002    0.5529999999999998 # P11
-  0.5468000000000000    0.8745000000000004    0.5529999999999998 # P12
-  0.4555999999999999    0.3370999999999999    0.4250000000000000 # Al1
-  0.1185000000000002    0.4556000000000002    0.4250000000000000 # Al2
-  0.6629000000000000    0.1185000000000002    0.4250000000000000 # Al3
-  0.5444000000000000    0.6629000000000000    0.4250000000000000 # Al4
-  0.8815000000000000    0.5444000000000000    0.4250000000000000 # Al5
-  0.3371000000000001    0.8815000000000003    0.4250000000000000 # Al6
-  0.8814999999999995    0.3370999999999999    0.9249999999999997 # Al7
-  0.4555999999999999    0.1185000000000002    0.9249999999999997 # Al8
-  0.6629000000000000    0.5444000000000000    0.9249999999999997 # Al9
-  0.3371000000000001    0.4556000000000002    0.9249999999999997 # Al10
-  0.1184999999999999    0.6629000000000000    0.9249999999999997 # Al11
-  0.5443999999999999    0.8815000000000003    0.9249999999999997 # Al12
-  0.3626000000000001    0.3587000000000000    0.0011000000000003 # O1
-  0.4196000000000000    0.2140999999999999    0.0077000000000002 # O2
-  0.5659999999999998    0.4103000000000000    0.9949999999999997 # O3
-  0.4539999999999998    0.3295000000000002    0.2389000000000002 # O4
-  0.0039000000000000    0.3626000000000002    0.0011000000000003 # O5
-  0.2055000000000000    0.4195999999999999    0.0077000000000002 # O6
-  0.1556999999999999    0.5660000000000002    0.9949999999999997 # O7
-  0.1245000000000003    0.4540000000000003    0.2389000000000002 # O8
-  0.6412999999999999    0.0039000000000002    0.0011000000000003 # O9
-  0.7859000000000002    0.2055000000000001    0.0077000000000002 # O10
-  0.5897000000000000    0.1557000000000001    0.9949999999999997 # O11
-  0.6704999999999999    0.1245000000000001    0.2389000000000002 # O12
-  0.6374000000000000    0.6412999999999999    0.0011000000000003 # O13
-  0.5804000000000000    0.7859000000000002    0.0077000000000002 # O14
-  0.4340000000000002    0.5897000000000001    0.9949999999999997 # O15
-  0.5459999999999999    0.6705000000000002    0.2389000000000002 # O16
-  0.9961000000000000    0.6374000000000003    0.0011000000000003 # O17
-  0.7945000000000000    0.5804000000000000    0.0077000000000002 # O18
-  0.8442999999999997    0.4339999999999999    0.9949999999999997 # O19
-  0.8754999999999999    0.5460000000000002    0.2389000000000002 # O20
-  0.3587000000000000    0.9961000000000003    0.0011000000000003 # O21
-  0.2141000000000001    0.7945000000000000    0.0077000000000002 # O22
-  0.4102999999999999    0.8443000000000004    0.9949999999999997 # O23
-  0.3295000000000000    0.8755000000000005    0.2389000000000002 # O24
-  0.9960999999999995    0.3587000000000000    0.5011000000000001 # O25
-  0.7944999999999997    0.2140999999999999    0.5076999999999999 # O26
-  0.8442999999999998    0.4103000000000000    0.4949999999999999 # O27
-  0.8755000000000001    0.3295000000000002    0.7389000000000000 # O28
-  0.3626000000000002    0.0039000000000002    0.5011000000000001 # O29
-  0.4195999999999998    0.2055000000000001    0.5076999999999999 # O30
-  0.5659999999999999    0.1557000000000001    0.4949999999999999 # O31
-  0.4540000000000000    0.1245000000000001    0.7389000000000000 # O32
-  0.6413000000000000    0.6374000000000003    0.5011000000000001 # O33
-  0.7858999999999999    0.5804000000000000    0.5076999999999999 # O34
-  0.5896999999999999    0.4339999999999999    0.4949999999999999 # O35
-  0.6705000000000001    0.5460000000000002    0.7389000000000000 # O36
-  0.3586999999999999    0.3626000000000002    0.5011000000000001 # O37
-  0.2141000000000000    0.4195999999999999    0.5076999999999999 # O38
-  0.4102999999999999    0.5660000000000002    0.4949999999999999 # O39
-  0.3295000000000002    0.4540000000000003    0.7389000000000000 # O40
-  0.0038999999999996    0.6412999999999999    0.5011000000000001 # O41
-  0.2054999999999999    0.7859000000000002    0.5076999999999999 # O42
-  0.1556999999999999    0.5897000000000001    0.4949999999999999 # O43
-  0.1245000000000002    0.6705000000000002    0.7389000000000000 # O44
-  0.6374000000000001    0.9961000000000003    0.5011000000000001 # O45
-  0.5803999999999998    0.7945000000000000    0.5076999999999999 # O46
-  0.4340000000000003    0.8443000000000004    0.4949999999999999 # O47
-  0.5460000000000003    0.8755000000000005    0.7389000000000000 # O48
-  0.5000000000000001    0.5000000000000002    0.3179000000000002 # F1
-  0.0000000000000002    0.5000000000000002    0.3179000000000002 # F2
-  0.5000000000000000    0.0000000000000000    0.3179000000000002 # F3
-  0.0000000000000002    0.5000000000000002    0.8178999999999998 # F4
-  0.5000000000000000    0.0000000000000000    0.8178999999999998 # F5
-  0.5000000000000001    0.5000000000000002    0.8178999999999998 # F6
diff --git a/test/functional/python/data/hexagonal/POSCAR-185 b/test/functional/python/data/hexagonal/POSCAR-185
deleted file mode 100644
index f9cde0d4c..000000000
--- a/test/functional/python/data/hexagonal/POSCAR-185
+++ /dev/null
@@ -1,73 +0,0 @@
-POSCAR generated by cell class
-1.0
-  9.8849953486945896    0.0000000000000000    0.0000000000000000
- -4.9424976743472930    8.5606570882605304    0.0000000000000000
-  0.0000000000000000    0.0000000000000000   10.8049949157961596
- 16 8 42
-Direct
-  0.3333333333333333    0.6666666666666666    0.3831000000000000 # 11
-  0.2420000000000000    0.0000000000000000    0.2321000000000000 # 12
-  0.6028000000000000    0.0000000000000000    0.0930000000000000 # 13
-  0.6666666666666666    0.3333333333333333    0.8831000000000000 # 14
-  0.2420000000000000    0.2420000000000000    0.7321000000000000 # 15
-  0.6028000000000000    0.6028000000000000    0.5930000000000000 # 16
-  0.0000000000000000    0.2420000000000000    0.2321000000000000 # 17
-  0.0000000000000000    0.6028000000000000    0.0930000000000000 # 18
-  0.7580000000000000    0.0000000000000000    0.7321000000000000 # 19
-  0.3972000000000000    0.0000000000000000    0.5930000000000000 # 110
-  0.7580000000000000    0.7580000000000000    0.2321000000000000 # 111
-  0.3972000000000000    0.3972000000000000    0.0930000000000000 # 112
-  0.0000000000000000    0.7580000000000000    0.7321000000000000 # 113
-  0.0000000000000000    0.3972000000000000    0.5930000000000000 # 114
-  0.3333333333333333    0.6666666666666666    0.8831000000000000 # 115
-  0.6666666666666666    0.3333333333333333    0.3831000000000000 # 116
-  0.0000000000000000    0.0000000000000000    0.0000000000000000 # 21
-  0.6449000000000000    0.0000000000000000    0.4017000000000000 # 22
-  0.0000000000000000    0.0000000000000000    0.5000000000000000 # 23
-  0.6449000000000000    0.6449000000000000    0.9016999999999999 # 24
-  0.0000000000000000    0.6449000000000000    0.4017000000000000 # 25
-  0.3551000000000001    0.0000000000000000    0.9016999999999999 # 26
-  0.3551000000000001    0.3551000000000001    0.4017000000000000 # 27
-  0.0000000000000000    0.3551000000000001    0.9016999999999999 # 28
-  0.8404000000000001    0.0000000000000000    0.3854000000000001 # 31
-  0.8457000000000000    0.0000000000000000    0.1081000000000000 # 32
-  0.4364000000000000    0.2730000000000001    0.2700000000000000 # 33
-  0.5461000000000000    0.7019000000000000    0.0348000000000001 # 34
-  0.4415000000000000    0.0000000000000000    0.3754000000000000 # 35
-  0.8404000000000001    0.8404000000000001    0.8854000000000000 # 36
-  0.8457000000000000    0.8457000000000000    0.6081000000000000 # 37
-  0.1634000000000000    0.4364000000000000    0.7700000000000000 # 38
-  0.8442000000000000    0.5461000000000000    0.5347999999999999 # 39
-  0.4415000000000000    0.4415000000000000    0.8754000000000000 # 310
-  0.0000000000000000    0.8404000000000001    0.3854000000000001 # 311
-  0.0000000000000000    0.8457000000000000    0.1081000000000000 # 312
-  0.7270000000000000    0.1634000000000000    0.2700000000000000 # 313
-  0.2981000000000000    0.8442000000000000    0.0348000000000001 # 314
-  0.0000000000000000    0.4415000000000000    0.3754000000000000 # 315
-  0.1596000000000000    0.0000000000000000    0.8854000000000000 # 316
-  0.1543000000000000    0.0000000000000000    0.6081000000000000 # 317
-  0.5636000000000000    0.7270000000000000    0.7700000000000000 # 318
-  0.4539000000000000    0.2981000000000000    0.5347999999999999 # 319
-  0.5585000000000000    0.0000000000000000    0.8754000000000000 # 320
-  0.1596000000000000    0.1596000000000000    0.3854000000000001 # 321
-  0.1543000000000000    0.1543000000000000    0.1081000000000000 # 322
-  0.8366000000000000    0.5636000000000000    0.2700000000000000 # 323
-  0.1558000000000000    0.4539000000000000    0.0348000000000001 # 324
-  0.5585000000000000    0.5585000000000000    0.3754000000000000 # 325
-  0.0000000000000000    0.1596000000000000    0.8854000000000000 # 326
-  0.0000000000000000    0.1543000000000000    0.6081000000000000 # 327
-  0.2730000000000001    0.8366000000000000    0.7700000000000000 # 328
-  0.7019000000000000    0.1558000000000000    0.5347999999999999 # 329
-  0.0000000000000000    0.5585000000000000    0.8754000000000000 # 330
-  0.8366000000000000    0.2730000000000001    0.7700000000000000 # 331
-  0.1558000000000000    0.7019000000000000    0.5347999999999999 # 332
-  0.4364000000000000    0.1634000000000000    0.7700000000000000 # 333
-  0.5461000000000000    0.8442000000000000    0.5347999999999999 # 334
-  0.7270000000000000    0.5636000000000000    0.7700000000000000 # 335
-  0.2981000000000000    0.4539000000000000    0.5347999999999999 # 336
-  0.2730000000000001    0.4364000000000000    0.2700000000000000 # 337
-  0.7019000000000000    0.5461000000000000    0.0348000000000001 # 338
-  0.1634000000000000    0.7270000000000000    0.2700000000000000 # 339
-  0.8442000000000000    0.2981000000000000    0.0348000000000001 # 340
-  0.5636000000000000    0.8366000000000000    0.2700000000000000 # 341
-  0.4539000000000000    0.1558000000000000    0.0348000000000001 # 342
diff --git a/test/functional/python/data/hexagonal/POSCAR-185-2 b/test/functional/python/data/hexagonal/POSCAR-185-2
deleted file mode 100644
index a341fdafe..000000000
--- a/test/functional/python/data/hexagonal/POSCAR-185-2
+++ /dev/null
@@ -1,37 +0,0 @@
-POSCAR generated by cell class
-1.0
-  6.2599970544085126    0.0000000000000000    0.0000000000000000
- -3.1299985272042550    5.4213164767335291    0.0000000000000000
-  0.0000000000000000    0.0000000000000000   12.2489942363338393
- 6 6 18
-Direct
-  0.0000000000000000    0.0000000000000000    0.2664000000000001 # 11
-  0.3333333333333333    0.6666666666666666    0.2352000000000000 # 12
-  0.0000000000000000    0.0000000000000000    0.7664000000000000 # 13
-  0.6666666666666666    0.3333333333333333    0.7352000000000000 # 14
-  0.3333333333333333    0.6666666666666666    0.7352000000000000 # 15
-  0.6666666666666666    0.3333333333333333    0.2352000000000000 # 16
-  0.3340000000000001    0.0000000000000000    0.0000000000000000 # 21
-  0.3340000000000001    0.3340000000000001    0.5000000000000000 # 22
-  0.0000000000000000    0.3340000000000001    0.0000000000000000 # 23
-  0.6660000000000001    0.0000000000000000    0.5000000000000000 # 24
-  0.6660000000000001    0.6660000000000001    0.0000000000000000 # 25
-  0.0000000000000000    0.6660000000000001    0.5000000000000000 # 26
-  0.3090000000000000    0.0000000000000000    0.1698000000000000 # 31
-  0.6321000000000000    0.0000000000000000    0.3303000000000000 # 32
-  0.0000000000000000    0.0000000000000000    0.4861000000000000 # 33
-  0.3333333333333333    0.6666666666666666    0.0320000000000000 # 34
-  0.3090000000000000    0.3090000000000000    0.6698000000000000 # 35
-  0.6321000000000000    0.6321000000000000    0.8303000000000001 # 36
-  0.0000000000000000    0.0000000000000000    0.9861000000000000 # 37
-  0.6666666666666666    0.3333333333333333    0.5320000000000000 # 38
-  0.0000000000000000    0.3090000000000000    0.1698000000000000 # 39
-  0.0000000000000000    0.6321000000000000    0.3303000000000000 # 310
-  0.6909999999999999    0.0000000000000000    0.6698000000000000 # 311
-  0.3679000000000000    0.0000000000000000    0.8303000000000001 # 312
-  0.6909999999999999    0.6909999999999999    0.1698000000000000 # 313
-  0.3679000000000000    0.3679000000000000    0.3303000000000000 # 314
-  0.0000000000000000    0.6909999999999999    0.6698000000000000 # 315
-  0.0000000000000000    0.3679000000000000    0.8303000000000001 # 316
-  0.3333333333333333    0.6666666666666666    0.5320000000000000 # 317
-  0.6666666666666666    0.3333333333333333    0.0320000000000000 # 318
diff --git a/test/functional/python/data/hexagonal/POSCAR-186 b/test/functional/python/data/hexagonal/POSCAR-186
deleted file mode 100644
index 080c8af3e..000000000
--- a/test/functional/python/data/hexagonal/POSCAR-186
+++ /dev/null
@@ -1,29 +0,0 @@
-POSCAR generated by cell class
-1.0
-  9.9799953039931282    0.0000000000000000    0.0000000000000000
- -4.9899976519965623    8.6429294629074516    0.0000000000000000
-  0.0000000000000000    0.0000000000000000    7.6399964050608702
- 2 8 12
-Direct
-  0.3333333333333333    0.6666666666666666    0.5010000000000000 # 11
-  0.6666666666666666    0.3333333333333333    0.0009999999999999 # 12
-  0.3333333333333333    0.6666666666666666    0.8330000000000000 # 21
-  0.8090000000000002    0.6180000000000000    0.8960000000000000 # 22
-  0.1910000000000000    0.8090000000000002    0.3960000000000001 # 23
-  0.3820000000000000    0.1910000000000000    0.8960000000000000 # 24
-  0.1910000000000000    0.3820000000000000    0.3960000000000001 # 25
-  0.8090000000000002    0.1910000000000000    0.8960000000000000 # 26
-  0.6666666666666666    0.3333333333333333    0.3330000000000001 # 27
-  0.6180000000000000    0.8090000000000002    0.3960000000000001 # 28
-  0.1470000000000000    0.2940000000000000    0.7969999999999999 # 31
-  0.5280000000000000    0.0560000000000000    0.6250000000000000 # 32
-  0.8530000000000000    0.1470000000000000    0.2970000000000001 # 33
-  0.4720000000000000    0.5280000000000000    0.1250000000000000 # 34
-  0.7060000000000000    0.8530000000000000    0.7969999999999999 # 35
-  0.9440000000000000    0.4720000000000000    0.6250000000000000 # 36
-  0.8530000000000000    0.7060000000000000    0.2970000000000001 # 37
-  0.4720000000000000    0.9440000000000000    0.1250000000000000 # 38
-  0.1470000000000000    0.8530000000000000    0.7969999999999999 # 39
-  0.5280000000000000    0.4720000000000000    0.6250000000000000 # 310
-  0.2940000000000000    0.1470000000000000    0.2970000000000001 # 311
-  0.0560000000000000    0.5280000000000000    0.1250000000000000 # 312
diff --git a/test/functional/python/data/hexagonal/POSCAR-186-2 b/test/functional/python/data/hexagonal/POSCAR-186-2
deleted file mode 100644
index 06718a240..000000000
--- a/test/functional/python/data/hexagonal/POSCAR-186-2
+++ /dev/null
@@ -1,63 +0,0 @@
-POSCAR generated by cell class
-1.0
-  8.0999961886116587    0.0000000000000000    0.0000000000000000
- -4.0499980943058276    7.0148024698948266    0.0000000000000000
-  0.0000000000000000    0.0000000000000000   13.3399937229727694
- 12 40 4
-Direct
-  0.5057000000000000    0.4943000000000000    0.9950000000000000 # 11
-  0.3494000000000000    0.1747000000000000    0.2370000000000000 # 12
-  0.0114000000000000    0.5057000000000000    0.4950000000000000 # 13
-  0.1747000000000000    0.3494000000000000    0.7370000000000000 # 14
-  0.5057000000000000    0.0114000000000000    0.9950000000000000 # 15
-  0.8253000000000001    0.1747000000000000    0.2370000000000000 # 16
-  0.4943000000000000    0.5057000000000000    0.4950000000000000 # 17
-  0.6506000000000000    0.8253000000000001    0.7370000000000000 # 18
-  0.9886000000000000    0.4943000000000000    0.9950000000000000 # 19
-  0.8253000000000001    0.6506000000000000    0.2370000000000000 # 110
-  0.4943000000000000    0.9886000000000000    0.4950000000000000 # 111
-  0.1747000000000000    0.8253000000000001    0.7370000000000000 # 112
-  0.1160000000000000    0.2320000000000000    0.2010000000000000 # 21
-  0.2160000000000000    0.4320000000000000    0.0420000000000000 # 22
-  0.5140000000000000    0.4860000000000000    0.1780000000000000 # 23
-  0.3360000000000001    0.3270000000000000    0.3650000000000000 # 24
-  0.6666666666666666    0.3333333333333333    0.9640000000000000 # 25
-  0.6666666666666666    0.3333333333333333    0.3110000000000000 # 26
-  0.3680000000000001    0.1840000000000000    0.0670000000000000 # 27
-  0.8840000000000000    0.1160000000000000    0.7010000000000002 # 28
-  0.7840000000000000    0.2160000000000000    0.5420000000000000 # 29
-  0.0280000000000000    0.5140000000000000    0.6779999999999999 # 210
-  0.0090000000000000    0.3360000000000001    0.8650000000000000 # 211
-  0.3333333333333333    0.6666666666666666    0.4640000000000000 # 212
-  0.3333333333333333    0.6666666666666666    0.8109999999999999 # 213
-  0.1840000000000000    0.3680000000000001    0.5669999999999999 # 214
-  0.7680000000000000    0.8840000000000000    0.2010000000000000 # 215
-  0.5679999999999999    0.7840000000000000    0.0420000000000000 # 216
-  0.5140000000000000    0.0280000000000000    0.1780000000000000 # 217
-  0.6730000000000002    0.0090000000000000    0.3650000000000000 # 218
-  0.8159999999999999    0.1840000000000000    0.0670000000000000 # 219
-  0.8840000000000000    0.7680000000000000    0.7010000000000002 # 220
-  0.7840000000000000    0.5679999999999999    0.5420000000000000 # 221
-  0.4860000000000000    0.5140000000000000    0.6779999999999999 # 222
-  0.6640000000000000    0.6730000000000002    0.8650000000000000 # 223
-  0.6320000000000000    0.8159999999999999    0.5669999999999999 # 224
-  0.1160000000000000    0.8840000000000000    0.2010000000000000 # 225
-  0.2160000000000000    0.7840000000000000    0.0420000000000000 # 226
-  0.9720000000000000    0.4860000000000000    0.1780000000000000 # 227
-  0.9910000000000000    0.6640000000000000    0.3650000000000000 # 228
-  0.8159999999999999    0.6320000000000000    0.0670000000000000 # 229
-  0.2320000000000000    0.1160000000000000    0.7010000000000002 # 230
-  0.4320000000000000    0.2160000000000000    0.5420000000000000 # 231
-  0.4860000000000000    0.9720000000000000    0.6779999999999999 # 232
-  0.3270000000000000    0.9910000000000000    0.8650000000000000 # 233
-  0.1840000000000000    0.8159999999999999    0.5669999999999999 # 234
-  0.9910000000000000    0.3270000000000000    0.3650000000000000 # 235
-  0.3360000000000001    0.0090000000000000    0.3650000000000000 # 236
-  0.6730000000000002    0.6640000000000000    0.3650000000000000 # 237
-  0.3270000000000000    0.3360000000000001    0.8650000000000000 # 238
-  0.0090000000000000    0.6730000000000002    0.8650000000000000 # 239
-  0.6640000000000000    0.9910000000000000    0.8650000000000000 # 240
-  0.0000000000000000    0.0000000000000000    0.0150000000000001 # 31
-  0.3333333333333333    0.6666666666666666    0.2470000000000000 # 32
-  0.0000000000000000    0.0000000000000000    0.5150000000000000 # 33
-  0.6666666666666666    0.3333333333333333    0.7470000000000000 # 34
diff --git a/test/functional/python/data/hexagonal/POSCAR-187 b/test/functional/python/data/hexagonal/POSCAR-187
deleted file mode 100644
index f626f6047..000000000
--- a/test/functional/python/data/hexagonal/POSCAR-187
+++ /dev/null
@@ -1,9 +0,0 @@
-POSCAR generated by cell class
-1.0
-  2.9064986323703392    0.0000000000000000    0.0000000000000000
- -1.4532493161851689    2.5171016516974420    0.0000000000000000
-  0.0000000000000000    0.0000000000000000    2.8365986652612101
- 1 1
-Direct
-  0.0000000000000000    0.0000000000000000    0.0000000000000000 # 11
-  0.6666666666666666    0.3333333333333333    0.5000000000000000 # 21
diff --git a/test/functional/python/data/hexagonal/POSCAR-187-2 b/test/functional/python/data/hexagonal/POSCAR-187-2
deleted file mode 100644
index 8ccb4b482..000000000
--- a/test/functional/python/data/hexagonal/POSCAR-187-2
+++ /dev/null
@@ -1,21 +0,0 @@
-POSCAR generated by cell class
-1.0
-  5.4479974364884285    0.0000000000000000    0.0000000000000000
- -2.7239987182442129    4.7181041797514780    0.0000000000000000
-  0.0000000000000000    0.0000000000000000    8.0909961928465304
- 1 1 4 8
-Direct
-  0.0000000000000000    0.0000000000000000    0.0000000000000000 # 11
-  0.0000000000000000    0.0000000000000000    0.5000000000000000 # 21
-  0.3333333333333333    0.6666666666666666    0.2450000000000000 # 31
-  0.6666666666666666    0.3333333333333333    0.2550000000000000 # 32
-  0.3333333333333333    0.6666666666666666    0.7550000000000000 # 33
-  0.6666666666666666    0.3333333333333333    0.7450000000000000 # 34
-  0.3333333333333333    0.6666666666666666    0.0000000000000000 # 41
-  0.6666666666666666    0.3333333333333333    0.5000000000000000 # 42
-  0.5150000000000000    0.4850000000000000    0.2600000000000000 # 43
-  0.9700000000000000    0.4850000000000000    0.7400000000000000 # 44
-  0.5150000000000000    0.0300000000000000    0.2600000000000000 # 45
-  0.5150000000000000    0.4850000000000000    0.7400000000000000 # 46
-  0.9700000000000000    0.4850000000000000    0.2600000000000000 # 47
-  0.5150000000000000    0.0300000000000000    0.7400000000000000 # 48
diff --git a/test/functional/python/data/hexagonal/POSCAR-188 b/test/functional/python/data/hexagonal/POSCAR-188
deleted file mode 100644
index acc10a0f3..000000000
--- a/test/functional/python/data/hexagonal/POSCAR-188
+++ /dev/null
@@ -1,15 +0,0 @@
-POSCAR generated by cell class
-1.0
-  6.1199971202843626    0.0000000000000000    0.0000000000000000
- -3.0599985601421800    5.3000729772538673    0.0000000000000000
-  0.0000000000000000    0.0000000000000000    5.6579973376746597
- 2 6
-Direct
-  0.0000000000000000    0.0000000000000000    0.0000000000000000 # 11
-  0.0000000000000000    0.0000000000000000    0.5000000000000000 # 12
-  0.3170000000000000    0.0260000000000000    0.2500000000000000 # 21
-  0.7090000000000000    0.6830000000000002    0.2500000000000000 # 22
-  0.9740000000000000    0.2910000000000000    0.2500000000000000 # 23
-  0.9740000000000000    0.6830000000000002    0.7500000000000000 # 24
-  0.7090000000000000    0.0260000000000000    0.7500000000000000 # 25
-  0.3170000000000000    0.2910000000000000    0.7500000000000000 # 26
diff --git a/test/functional/python/data/hexagonal/POSCAR-188-2 b/test/functional/python/data/hexagonal/POSCAR-188-2
deleted file mode 100644
index deead7ba5..000000000
--- a/test/functional/python/data/hexagonal/POSCAR-188-2
+++ /dev/null
@@ -1,63 +0,0 @@
-POSCAR generated by cell class
-1.0
-  9.2179956625459525    0.0000000000000000    0.0000000000000000
- -4.6089978312729745    7.9830184157395632    0.0000000000000000
-  0.0000000000000000    0.0000000000000000   18.0419915104853708
- 18 6 32
-Direct
-  0.0095000000000000    0.3841000000000000    0.0842000000000000 # 11
-  0.3897000000000000    0.3619000000000000    0.2500000000000000 # 12
-  0.3746000000000000    0.9904999999999999    0.4158000000000000 # 13
-  0.9722000000000000    0.6103000000000000    0.2500000000000000 # 14
-  0.6159000000000000    0.6254000000000000    0.0842000000000000 # 15
-  0.6381000000000000    0.0278000000000000    0.2500000000000000 # 16
-  0.0095000000000000    0.3841000000000000    0.4158000000000000 # 17
-  0.3746000000000000    0.9904999999999999    0.0842000000000000 # 18
-  0.6159000000000000    0.6254000000000000    0.4158000000000000 # 19
-  0.6159000000000000    0.9904999999999999    0.9157999999999999 # 110
-  0.6381000000000000    0.6103000000000000    0.7500000000000000 # 111
-  0.3746000000000000    0.3841000000000000    0.9157999999999999 # 112
-  0.9722000000000000    0.3619000000000000    0.7500000000000000 # 113
-  0.0095000000000000    0.6254000000000000    0.9157999999999999 # 114
-  0.3897000000000000    0.0278000000000000    0.7500000000000000 # 115
-  0.3746000000000000    0.3841000000000000    0.5842000000000002 # 116
-  0.0095000000000000    0.6254000000000000    0.5842000000000002 # 117
-  0.6159000000000000    0.9904999999999999    0.5842000000000002 # 118
-  0.0000000000000000    0.0000000000000000    0.0000000000000000 # 21
-  0.0000000000000000    0.0000000000000000    0.1629000000000000 # 22
-  0.0000000000000000    0.0000000000000000    0.5000000000000000 # 23
-  0.0000000000000000    0.0000000000000000    0.3371000000000000 # 24
-  0.0000000000000000    0.0000000000000000    0.8371000000000000 # 25
-  0.0000000000000000    0.0000000000000000    0.6629000000000002 # 26
-  0.2289000000000000    0.2206000000000000    0.0841000000000000 # 31
-  0.0054000000000000    0.2205000000000000    0.2500000000000000 # 32
-  0.3333333333333333    0.6666666666666666    0.0000000000000000 # 33
-  0.3333333333333333    0.6666666666666666    0.1936000000000000 # 34
-  0.6666666666666666    0.3333333333333333    0.1591000000000000 # 35
-  0.6666666666666666    0.3333333333333333    0.0179000000000000 # 36
-  0.9917000000000000    0.7711000000000000    0.4159000000000001 # 37
-  0.2151000000000000    0.9945999999999999    0.2500000000000000 # 38
-  0.3333333333333333    0.6666666666666666    0.5000000000000000 # 39
-  0.3333333333333333    0.6666666666666666    0.3064000000000000 # 310
-  0.6666666666666666    0.3333333333333333    0.3409000000000000 # 311
-  0.6666666666666666    0.3333333333333333    0.4821000000000000 # 312
-  0.7794000000000000    0.0083000000000000    0.0841000000000000 # 313
-  0.7795000000000000    0.7849000000000002    0.2500000000000000 # 314
-  0.2289000000000000    0.2206000000000000    0.4159000000000001 # 315
-  0.9917000000000000    0.7711000000000000    0.0841000000000000 # 316
-  0.7794000000000000    0.0083000000000000    0.4159000000000001 # 317
-  0.7794000000000000    0.7711000000000000    0.9158999999999999 # 318
-  0.7795000000000000    0.9945999999999999    0.7500000000000000 # 319
-  0.3333333333333333    0.6666666666666666    0.8064000000000000 # 320
-  0.6666666666666666    0.3333333333333333    0.8409000000000000 # 321
-  0.6666666666666666    0.3333333333333333    0.9821000000000000 # 322
-  0.9917000000000000    0.2206000000000000    0.9158999999999999 # 323
-  0.2151000000000000    0.2205000000000000    0.7500000000000000 # 324
-  0.2289000000000000    0.0083000000000000    0.9158999999999999 # 325
-  0.0054000000000000    0.7849000000000002    0.7500000000000000 # 326
-  0.9917000000000000    0.2206000000000000    0.5841000000000000 # 327
-  0.3333333333333333    0.6666666666666666    0.6936000000000000 # 328
-  0.6666666666666666    0.3333333333333333    0.6591000000000000 # 329
-  0.6666666666666666    0.3333333333333333    0.5179000000000000 # 330
-  0.2289000000000000    0.0083000000000000    0.5841000000000000 # 331
-  0.7794000000000000    0.7711000000000000    0.5841000000000000 # 332
diff --git a/test/functional/python/data/hexagonal/POSCAR-189 b/test/functional/python/data/hexagonal/POSCAR-189
deleted file mode 100644
index 634aaa111..000000000
--- a/test/functional/python/data/hexagonal/POSCAR-189
+++ /dev/null
@@ -1,19 +0,0 @@
-POSCAR generated by cell class
-1.0
-  8.1539961632024003    0.0000000000000000    0.0000000000000000
- -4.0769980816011984    7.0615678196941225    0.0000000000000000
-  0.0000000000000000    0.0000000000000000    6.1369971122851501
- 6 6
-Direct
-  0.3110000000000000    0.0000000000000000    0.0000000000000000 # 11
-  0.6461000000000000    0.0000000000000000    0.5000000000000000 # 12
-  0.6889999999999999    0.6889999999999999    0.0000000000000000 # 13
-  0.3539000000000000    0.3539000000000000    0.5000000000000000 # 14
-  0.0000000000000000    0.3110000000000000    0.0000000000000000 # 15
-  0.0000000000000000    0.6461000000000000    0.5000000000000000 # 16
-  0.0000000000000000    0.0000000000000000    0.2992000000000001 # 21
-  0.3333333333333333    0.6666666666666666    0.2090000000000000 # 22
-  0.0000000000000000    0.0000000000000000    0.7008000000000000 # 23
-  0.3333333333333333    0.6666666666666666    0.7910000000000001 # 24
-  0.6666666666666666    0.3333333333333333    0.7910000000000001 # 25
-  0.6666666666666666    0.3333333333333333    0.2090000000000000 # 26
diff --git a/test/functional/python/data/hexagonal/POSCAR-189-2 b/test/functional/python/data/hexagonal/POSCAR-189-2
deleted file mode 100644
index a913330ea..000000000
--- a/test/functional/python/data/hexagonal/POSCAR-189-2
+++ /dev/null
@@ -1,25 +0,0 @@
-$cell vectors
-1.0
-  9.6499954592719082    0.0000000000000000    0.0000000000000000
- -4.8249977296359523    8.3571412141339536    0.0000000000000000
-  0.0000000000000000    0.0000000000000000    3.8569981851203901
- 3 3 12
-Direct
-  0.5723000000000001    0.0000000000000000    0.4999999999999994 # Cs1
-  0.4277000000000002    0.4277000000000001    0.4999999999999994 # Cs2
- -0.0000000000000003    0.5722999999999998    0.4999999999999994 # Cs3
-  0.2237999999999998    0.0000000000000000    0.0000000000000000 # Cr1
-  0.7762000000000002    0.7762000000000000    0.0000000000000000 # Cr2
-  0.0000000000000000    0.2238000000000000    0.0000000000000000 # Cr3
-  0.8349000000000000    0.0000000000000000    0.0000000000000000 # F1
-  0.2200999999999998    0.0000000000000000    0.4999999999999994 # F2
-  0.4365000000000004    0.1596000000000002    0.0000000000000000 # F3
-  0.1651000000000002    0.1650999999999998    0.0000000000000000 # F4
-  0.7799000000000000    0.7799000000000001    0.4999999999999994 # F5
-  0.7230999999999999    0.5635000000000000    0.0000000000000000 # F6
-  0.0000000000000000    0.8349000000000003    0.0000000000000000 # F7
- -0.0000000000000004    0.2200999999999998    0.4999999999999994 # F8
-  0.8403999999999998    0.2768999999999999    0.0000000000000000 # F9
-  0.2769000000000001    0.8404000000000005    0.0000000000000000 # F10
-  0.5635000000000002    0.7231000000000002    0.0000000000000000 # F11
-  0.1596000000000002    0.4365000000000001    0.0000000000000000 # F12
diff --git a/test/functional/python/data/hexagonal/POSCAR-190 b/test/functional/python/data/hexagonal/POSCAR-190
deleted file mode 100644
index 5d37224b6..000000000
--- a/test/functional/python/data/hexagonal/POSCAR-190
+++ /dev/null
@@ -1,23 +0,0 @@
-POSCAR generated by cell class
-1.0
-  4.5960978373429686    0.0000000000000000    0.0000000000000000
- -2.2980489186714834    3.9803374854177300    0.0000000000000000
-  0.0000000000000000    0.0000000000000000    8.9299957980619808
- 2 6 8
-Direct
-  0.3333333333333333    0.6666666666666666    0.2500000000000000 # 11
-  0.6666666666666666    0.3333333333333333    0.7500000000000000 # 12
-  0.3333333333333333    0.6666666666666666    0.5707000000000000 # 21
-  0.0000000000000000    0.0000000000000000    0.0000000000000000 # 22
-  0.3333333333333333    0.6666666666666666    0.9293000000000000 # 23
-  0.0000000000000000    0.0000000000000000    0.5000000000000000 # 24
-  0.6666666666666666    0.3333333333333333    0.4293000000000000 # 25
-  0.6666666666666666    0.3333333333333333    0.0707000000000000 # 26
-  0.6666666666666666    0.3333333333333333    0.2500000000000000 # 31
-  0.6670000000000001    0.0000000000000000    0.0000000000000000 # 32
-  0.3330000000000001    0.3330000000000001    0.5000000000000000 # 33
-  0.0000000000000000    0.6670000000000001    0.0000000000000000 # 34
-  0.6670000000000001    0.0000000000000000    0.5000000000000000 # 35
-  0.3330000000000001    0.3330000000000001    0.0000000000000000 # 36
-  0.0000000000000000    0.6670000000000001    0.5000000000000000 # 37
-  0.3333333333333333    0.6666666666666666    0.7500000000000000 # 38
diff --git a/test/functional/python/data/hexagonal/POSCAR-190-2 b/test/functional/python/data/hexagonal/POSCAR-190-2
deleted file mode 100644
index a93e36680..000000000
--- a/test/functional/python/data/hexagonal/POSCAR-190-2
+++ /dev/null
@@ -1,43 +0,0 @@
-POSCAR generated by cell class
-1.0
- 10.5609950306083586    0.0000000000000000    0.0000000000000000
- -5.2804975153041767    9.1460899857480538    0.0000000000000000
-  0.0000000000000000    0.0000000000000000   13.5219936373341696
- 12 4 20
-Direct
-  0.3710000000000000    0.0000000000000000    0.0000000000000000 # 11
-  0.6040000000000000    0.9690000000000000    0.2500000000000000 # 12
-  0.6290000000000000    0.6290000000000000    0.5000000000000000 # 13
-  0.3650000000000000    0.3960000000000001    0.2500000000000000 # 14
-  0.0000000000000000    0.3710000000000000    0.0000000000000000 # 15
-  0.0310000000000000    0.6350000000000000    0.2500000000000000 # 16
-  0.3710000000000000    0.0000000000000000    0.5000000000000000 # 17
-  0.6290000000000000    0.6290000000000000    0.0000000000000000 # 18
-  0.0000000000000000    0.3710000000000000    0.5000000000000000 # 19
-  0.6350000000000000    0.0310000000000000    0.7500000000000000 # 110
-  0.3960000000000001    0.3650000000000000    0.7500000000000000 # 111
-  0.9690000000000000    0.6040000000000000    0.7500000000000000 # 112
-  0.0000000000000000    0.0000000000000000    0.3900000000000000 # 21
-  0.0000000000000000    0.0000000000000000    0.1100000000000000 # 22
-  0.0000000000000000    0.0000000000000000    0.6100000000000000 # 23
-  0.0000000000000000    0.0000000000000000    0.8900000000000000 # 24
-  0.7430000000000000    0.0000000000000000    0.0000000000000000 # 31
-  0.2630000000000000    0.0020000000000000    0.2500000000000000 # 32
-  0.3333333333333333    0.6666666666666666    0.3990000000000001 # 33
-  0.3333333333333333    0.6666666666666666    0.8660000000000000 # 34
-  0.2570000000000000    0.2570000000000000    0.5000000000000000 # 35
-  0.7390000000000000    0.7370000000000000    0.2500000000000000 # 36
-  0.3333333333333333    0.6666666666666666    0.1010000000000000 # 37
-  0.3333333333333333    0.6666666666666666    0.6340000000000000 # 38
-  0.0000000000000000    0.7430000000000000    0.0000000000000000 # 39
-  0.9980000000000000    0.2610000000000000    0.2500000000000000 # 310
-  0.7430000000000000    0.0000000000000000    0.5000000000000000 # 311
-  0.2570000000000000    0.2570000000000000    0.0000000000000000 # 312
-  0.0000000000000000    0.7430000000000000    0.5000000000000000 # 313
-  0.2610000000000000    0.9980000000000000    0.7500000000000000 # 314
-  0.6666666666666666    0.3333333333333333    0.6010000000000000 # 315
-  0.6666666666666666    0.3333333333333333    0.1340000000000000 # 316
-  0.7370000000000000    0.7390000000000000    0.7500000000000000 # 317
-  0.0020000000000000    0.2630000000000000    0.7500000000000000 # 318
-  0.6666666666666666    0.3333333333333333    0.8990000000000000 # 319
-  0.6666666666666666    0.3333333333333333    0.3660000000000000 # 320
diff --git a/test/functional/python/data/hexagonal/POSCAR-191 b/test/functional/python/data/hexagonal/POSCAR-191
deleted file mode 100644
index 3ae894aaa..000000000
--- a/test/functional/python/data/hexagonal/POSCAR-191
+++ /dev/null
@@ -1,10 +0,0 @@
-POSCAR generated by cell class
-1.0
-  3.9599981366545900    0.0000000000000000    0.0000000000000000
- -1.9799990683272899    3.4294589852819102    0.0000000000000000
-  0.0000000000000000    0.0000000000000000    3.8439981912374299
- 1 2
-Direct
-  0.0000000000000000    0.0000000000000000    0.0000000000000000 # 11
-  0.3333333333333333    0.6666666666666666    0.5000000000000000 # 21
-  0.6666666666666666    0.3333333333333333    0.5000000000000000 # 22
diff --git a/test/functional/python/data/hexagonal/POSCAR-191-2 b/test/functional/python/data/hexagonal/POSCAR-191-2
deleted file mode 100644
index 9f6e2e6c0..000000000
--- a/test/functional/python/data/hexagonal/POSCAR-191-2
+++ /dev/null
@@ -1,40 +0,0 @@
-POSCAR generated by cell class
-1.0
- 11.2569947031112800    0.0000000000000000    0.0000000000000000
- -5.6284973515556400    9.7488433831612404    0.0000000000000000
-  0.0000000000000000    0.0000000000000000    5.8529972459190196
- 9 7 15 2
-Direct
-  0.5000000000000000    0.0000000000000000    0.0000000000000000 # 11
-  0.2070000000000000    0.4140000000000000    0.5000000000000000 # 12
-  0.7930000000000001    0.5860000000000000    0.5000000000000000 # 13
-  0.5000000000000000    0.5000000000000000    0.0000000000000000 # 14
-  0.7930000000000001    0.2070000000000000    0.5000000000000000 # 15
-  0.2070000000000000    0.7930000000000001    0.5000000000000000 # 16
-  0.0000000000000000    0.5000000000000000    0.0000000000000000 # 17
-  0.5860000000000000    0.7930000000000001    0.5000000000000000 # 18
-  0.4140000000000000    0.2070000000000000    0.5000000000000000 # 19
-  0.0000000000000000    0.0000000000000000    0.5000000000000000 # 21
-  0.1310000000000000    0.2620000000000000    0.0000000000000000 # 22
-  0.8690000000000000    0.7380000000000000    0.0000000000000000 # 23
-  0.8690000000000000    0.1310000000000000    0.0000000000000000 # 24
-  0.1310000000000000    0.8690000000000000    0.0000000000000000 # 25
-  0.7380000000000000    0.8690000000000000    0.0000000000000000 # 26
-  0.2620000000000000    0.1310000000000000    0.0000000000000000 # 27
-  0.5000000000000000    0.0000000000000000    0.5000000000000000 # 31
-  0.2500000000000000    0.0000000000000000    0.2170000000000000 # 32
-  0.7500000000000000    0.0000000000000000    0.7830000000000000 # 33
-  0.5000000000000000    0.5000000000000000    0.5000000000000000 # 34
-  0.2500000000000000    0.2500000000000000    0.2170000000000000 # 35
-  0.7500000000000000    0.7500000000000000    0.7830000000000000 # 36
-  0.0000000000000000    0.5000000000000000    0.5000000000000000 # 37
-  0.0000000000000000    0.2500000000000000    0.2170000000000000 # 38
-  0.0000000000000000    0.7500000000000000    0.7830000000000000 # 39
-  0.7500000000000000    0.0000000000000000    0.2170000000000000 # 310
-  0.2500000000000000    0.0000000000000000    0.7830000000000000 # 311
-  0.7500000000000000    0.7500000000000000    0.2170000000000000 # 312
-  0.2500000000000000    0.2500000000000000    0.7830000000000000 # 313
-  0.0000000000000000    0.7500000000000000    0.2170000000000000 # 314
-  0.0000000000000000    0.2500000000000000    0.7830000000000000 # 315
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-  0.6666666666666666    0.3333333333333333    0.0000000000000000 # 42
diff --git a/test/functional/python/data/hexagonal/POSCAR-192 b/test/functional/python/data/hexagonal/POSCAR-192
deleted file mode 100644
index 3e13fb8e4..000000000
--- a/test/functional/python/data/hexagonal/POSCAR-192
+++ /dev/null
@@ -1,107 +0,0 @@
-POSCAR generated by cell class
-1.0
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- 2 64 10 24
-Direct
-  0.0000000000000000    0.0000000000000000    0.2500000000000000 # 11
-  0.0000000000000000    0.0000000000000000    0.7500000000000000 # 12
-  0.3333333333333333    0.6666666666666666    0.0000000000000000 # 21
-  0.1209000000000000    0.3640000000000000    0.0000000000000000 # 22
-  0.2136000000000000    0.2695000000000000    0.1403000000000000 # 23
-  0.1560000000000000    0.4896000000000000    0.1644000000000000 # 24
-  0.6666666666666666    0.3333333333333333    0.0000000000000000 # 25
-  0.8791000000000000    0.6360000000000000    0.0000000000000000 # 26
-  0.7864000000000000    0.7305000000000001    0.8597000000000000 # 27
-  0.8440000000000000    0.5104000000000000    0.8356000000000000 # 28
-  0.7569000000000000    0.1209000000000000    0.0000000000000000 # 29
-  0.9440999999999999    0.2136000000000000    0.1403000000000000 # 210
-  0.6664000000000000    0.1560000000000000    0.1644000000000000 # 211
-  0.2431000000000000    0.8791000000000000    0.0000000000000000 # 212
-  0.0559000000000000    0.7864000000000000    0.8597000000000000 # 213
-  0.3336000000000000    0.8440000000000000    0.8356000000000000 # 214
-  0.6360000000000000    0.7569000000000000    0.0000000000000000 # 215
-  0.7305000000000001    0.9440999999999999    0.1403000000000000 # 216
-  0.5104000000000000    0.6664000000000000    0.1644000000000000 # 217
-  0.3640000000000000    0.2431000000000000    0.0000000000000000 # 218
-  0.2695000000000000    0.0559000000000000    0.8597000000000000 # 219
-  0.4896000000000000    0.3336000000000000    0.8356000000000000 # 220
-  0.7864000000000000    0.7305000000000001    0.1403000000000000 # 221
-  0.8440000000000000    0.5104000000000000    0.1644000000000000 # 222
-  0.2136000000000000    0.2695000000000000    0.8597000000000000 # 223
-  0.1560000000000000    0.4896000000000000    0.8356000000000000 # 224
-  0.0559000000000000    0.7864000000000000    0.1403000000000000 # 225
-  0.3336000000000000    0.8440000000000000    0.1644000000000000 # 226
-  0.9440999999999999    0.2136000000000000    0.8597000000000000 # 227
-  0.6664000000000000    0.1560000000000000    0.8356000000000000 # 228
-  0.2695000000000000    0.0559000000000000    0.1403000000000000 # 229
-  0.4896000000000000    0.3336000000000000    0.1644000000000000 # 230
-  0.7305000000000001    0.9440999999999999    0.8597000000000000 # 231
-  0.5104000000000000    0.6664000000000000    0.8356000000000000 # 232
-  0.6666666666666666    0.3333333333333333    0.5000000000000000 # 233
-  0.7569000000000000    0.6360000000000000    0.5000000000000000 # 234
-  0.9440999999999999    0.7305000000000001    0.3597000000000001 # 235
-  0.6664000000000000    0.5104000000000000    0.3356000000000000 # 236
-  0.2431000000000000    0.3640000000000000    0.5000000000000000 # 237
-  0.0559000000000000    0.2695000000000000    0.6403000000000000 # 238
-  0.3336000000000000    0.4896000000000000    0.6644000000000000 # 239
-  0.8791000000000000    0.2431000000000000    0.5000000000000000 # 240
-  0.7864000000000000    0.0559000000000000    0.3597000000000001 # 241
-  0.8440000000000000    0.3336000000000000    0.3356000000000000 # 242
-  0.1209000000000000    0.7569000000000000    0.5000000000000000 # 243
-  0.2136000000000000    0.9440999999999999    0.6403000000000000 # 244
-  0.1560000000000000    0.6664000000000000    0.6644000000000000 # 245
-  0.3640000000000000    0.1209000000000000    0.5000000000000000 # 246
-  0.2695000000000000    0.2136000000000000    0.3597000000000001 # 247
-  0.4896000000000000    0.1560000000000000    0.3356000000000000 # 248
-  0.3333333333333333    0.6666666666666666    0.5000000000000000 # 249
-  0.6360000000000000    0.8791000000000000    0.5000000000000000 # 250
-  0.7305000000000001    0.7864000000000000    0.6403000000000000 # 251
-  0.5104000000000000    0.8440000000000000    0.6644000000000000 # 252
-  0.7305000000000001    0.7864000000000000    0.3597000000000001 # 253
-  0.5104000000000000    0.8440000000000000    0.3356000000000000 # 254
-  0.2695000000000000    0.2136000000000000    0.6403000000000000 # 255
-  0.4896000000000000    0.1560000000000000    0.6644000000000000 # 256
-  0.0559000000000000    0.2695000000000000    0.3597000000000001 # 257
-  0.3336000000000000    0.4896000000000000    0.3356000000000000 # 258
-  0.9440999999999999    0.7305000000000001    0.6403000000000000 # 259
-  0.6664000000000000    0.5104000000000000    0.6644000000000000 # 260
-  0.2136000000000000    0.9440999999999999    0.3597000000000001 # 261
-  0.1560000000000000    0.6664000000000000    0.3356000000000000 # 262
-  0.7864000000000000    0.0559000000000000    0.6403000000000000 # 263
-  0.8440000000000000    0.3336000000000000    0.6644000000000000 # 264
-  0.3333333333333333    0.6666666666666666    0.2500000000000000 # 31
-  0.5000000000000000    0.0000000000000000    0.2500000000000000 # 32
-  0.6666666666666666    0.3333333333333333    0.7500000000000000 # 33
-  0.5000000000000000    0.0000000000000000    0.7500000000000000 # 34
-  0.6666666666666666    0.3333333333333333    0.2500000000000000 # 35
-  0.5000000000000000    0.5000000000000000    0.2500000000000000 # 36
-  0.5000000000000000    0.5000000000000000    0.7500000000000000 # 37
-  0.0000000000000000    0.5000000000000000    0.2500000000000000 # 38
-  0.0000000000000000    0.5000000000000000    0.7500000000000000 # 39
-  0.3333333333333333    0.6666666666666666    0.7500000000000000 # 310
-  0.1103000000000000    0.3396000000000000    0.1121000000000000 # 41
-  0.8897000000000002    0.6604000000000000    0.8879000000000000 # 42
-  0.7707000000000002    0.1103000000000000    0.1121000000000000 # 43
-  0.2293000000000000    0.8897000000000002    0.8879000000000000 # 44
-  0.6604000000000000    0.7707000000000002    0.1121000000000000 # 45
-  0.3396000000000000    0.2293000000000000    0.8879000000000000 # 46
-  0.8897000000000002    0.6604000000000000    0.1121000000000000 # 47
-  0.1103000000000000    0.3396000000000000    0.8879000000000000 # 48
-  0.2293000000000000    0.8897000000000002    0.1121000000000000 # 49
-  0.7707000000000002    0.1103000000000000    0.8879000000000000 # 410
-  0.3396000000000000    0.2293000000000000    0.1121000000000000 # 411
-  0.6604000000000000    0.7707000000000002    0.8879000000000000 # 412
-  0.7707000000000002    0.6604000000000000    0.3879000000000001 # 413
-  0.2293000000000000    0.3396000000000000    0.6121000000000000 # 414
-  0.8897000000000002    0.2293000000000000    0.3879000000000001 # 415
-  0.1103000000000000    0.7707000000000002    0.6121000000000000 # 416
-  0.3396000000000000    0.1103000000000000    0.3879000000000001 # 417
-  0.6604000000000000    0.8897000000000002    0.6121000000000000 # 418
-  0.6604000000000000    0.8897000000000002    0.3879000000000001 # 419
-  0.3396000000000000    0.1103000000000000    0.6121000000000000 # 420
-  0.2293000000000000    0.3396000000000000    0.3879000000000001 # 421
-  0.7707000000000002    0.6604000000000000    0.6121000000000000 # 422
-  0.1103000000000000    0.7707000000000002    0.3879000000000001 # 423
-  0.8897000000000002    0.2293000000000000    0.6121000000000000 # 424
diff --git a/test/functional/python/data/hexagonal/POSCAR-192-2 b/test/functional/python/data/hexagonal/POSCAR-192-2
deleted file mode 100644
index 77df7b4d6..000000000
--- a/test/functional/python/data/hexagonal/POSCAR-192-2
+++ /dev/null
@@ -1,65 +0,0 @@
-POSCAR generated by cell class
-1.0
-  9.7682954036068192    0.0000000000000000    0.0000000000000000
- -4.8841477018033999    8.4595919711942695    0.0000000000000000
-  0.0000000000000000    0.0000000000000000    9.3407956047634304
- 4 18 36
-Direct
-  0.3333333333333333    0.6666666666666666    0.2500000000000000 # 11
-  0.6666666666666666    0.3333333333333333    0.7500000000000000 # 12
-  0.6666666666666666    0.3333333333333333    0.2500000000000000 # 13
-  0.3333333333333333    0.6666666666666666    0.7500000000000000 # 14
-  0.5000000000000000    0.5000000000000000    0.2500000000000000 # 21
-  0.3724000000000000    0.2662000000000000    0.0000000000000000 # 22
-  0.5000000000000000    0.5000000000000000    0.7500000000000000 # 23
-  0.6276000000000002    0.7338000000000000    0.0000000000000000 # 24
-  0.0000000000000000    0.5000000000000000    0.2500000000000000 # 25
-  0.1062000000000000    0.3724000000000000    0.0000000000000000 # 26
-  0.0000000000000000    0.5000000000000000    0.7500000000000000 # 27
-  0.8938000000000001    0.6276000000000002    0.0000000000000000 # 28
-  0.5000000000000000    0.0000000000000000    0.2500000000000000 # 29
-  0.7338000000000000    0.1062000000000000    0.0000000000000000 # 210
-  0.5000000000000000    0.0000000000000000    0.7500000000000000 # 211
-  0.2662000000000000    0.8938000000000001    0.0000000000000000 # 212
-  0.1062000000000000    0.7338000000000000    0.5000000000000000 # 213
-  0.8938000000000001    0.2662000000000000    0.5000000000000000 # 214
-  0.6276000000000002    0.8938000000000001    0.5000000000000000 # 215
-  0.3724000000000000    0.1062000000000000    0.5000000000000000 # 216
-  0.2662000000000000    0.3724000000000000    0.5000000000000000 # 217
-  0.7338000000000000    0.6276000000000002    0.5000000000000000 # 218
-  0.4853000000000000    0.3492000000000000    0.1439000000000000 # 31
-  0.2304000000000000    0.3081000000000000    0.0000000000000000 # 32
-  0.5147000000000002    0.6508000000000002    0.8561000000000000 # 33
-  0.7696000000000000    0.6919000000000000    0.0000000000000000 # 34
-  0.1361000000000000    0.4853000000000000    0.1439000000000000 # 35
-  0.9223000000000000    0.2304000000000000    0.0000000000000000 # 36
-  0.8639000000000000    0.5147000000000002    0.8561000000000000 # 37
-  0.0777000000000000    0.7696000000000000    0.0000000000000000 # 38
-  0.6508000000000002    0.1361000000000000    0.1439000000000000 # 39
-  0.6919000000000000    0.9223000000000000    0.0000000000000000 # 310
-  0.3492000000000000    0.8639000000000000    0.8561000000000000 # 311
-  0.3081000000000000    0.0777000000000000    0.0000000000000000 # 312
-  0.5147000000000002    0.6508000000000002    0.1439000000000000 # 313
-  0.4853000000000000    0.3492000000000000    0.8561000000000000 # 314
-  0.8639000000000000    0.5147000000000002    0.1439000000000000 # 315
-  0.1361000000000000    0.4853000000000000    0.8561000000000000 # 316
-  0.3492000000000000    0.8639000000000000    0.1439000000000000 # 317
-  0.6508000000000002    0.1361000000000000    0.8561000000000000 # 318
-  0.1361000000000000    0.6508000000000002    0.3561000000000001 # 319
-  0.9223000000000000    0.6919000000000000    0.5000000000000000 # 320
-  0.8639000000000000    0.3492000000000000    0.6439000000000000 # 321
-  0.0777000000000000    0.3081000000000000    0.5000000000000000 # 322
-  0.5147000000000002    0.8639000000000000    0.3561000000000001 # 323
-  0.7696000000000000    0.0777000000000000    0.5000000000000000 # 324
-  0.4853000000000000    0.1361000000000000    0.6439000000000000 # 325
-  0.2304000000000000    0.9223000000000000    0.5000000000000000 # 326
-  0.3492000000000000    0.4853000000000000    0.3561000000000001 # 327
-  0.3081000000000000    0.2304000000000000    0.5000000000000000 # 328
-  0.6508000000000002    0.5147000000000002    0.6439000000000000 # 329
-  0.6919000000000000    0.7696000000000000    0.5000000000000000 # 330
-  0.6508000000000002    0.5147000000000002    0.3561000000000001 # 331
-  0.3492000000000000    0.4853000000000000    0.6439000000000000 # 332
-  0.8639000000000000    0.3492000000000000    0.3561000000000001 # 333
-  0.1361000000000000    0.6508000000000002    0.6439000000000000 # 334
-  0.4853000000000000    0.1361000000000000    0.3561000000000001 # 335
-  0.5147000000000002    0.8639000000000000    0.6439000000000000 # 336
diff --git a/test/functional/python/data/hexagonal/POSCAR-193 b/test/functional/python/data/hexagonal/POSCAR-193
deleted file mode 100644
index 6c2532c86..000000000
--- a/test/functional/python/data/hexagonal/POSCAR-193
+++ /dev/null
@@ -1,23 +0,0 @@
-POSCAR generated by cell class
-1.0
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- -4.2449980025501803    7.3525522184453100    0.0000000000000000
-  0.0000000000000000    0.0000000000000000    6.0839971372238697
- 10 6
-Direct
-  0.3333333333333333    0.6666666666666666    0.0000000000000000 # 11
-  0.2435000000000000    0.0000000000000000    0.2500000000000000 # 12
-  0.6666666666666666    0.3333333333333333    0.0000000000000000 # 13
-  0.7565000000000000    0.0000000000000000    0.7500000000000000 # 14
-  0.6666666666666666    0.3333333333333333    0.5000000000000000 # 15
-  0.2435000000000000    0.2435000000000000    0.7500000000000000 # 16
-  0.3333333333333333    0.6666666666666666    0.5000000000000000 # 17
-  0.7565000000000000    0.7565000000000000    0.2500000000000000 # 18
-  0.0000000000000000    0.2435000000000000    0.2500000000000000 # 19
-  0.0000000000000000    0.7565000000000000    0.7500000000000000 # 110
-  0.6031000000000000    0.0000000000000000    0.2500000000000000 # 21
-  0.3969000000000000    0.0000000000000000    0.7500000000000000 # 22
-  0.6031000000000000    0.6031000000000000    0.7500000000000000 # 23
-  0.3969000000000000    0.3969000000000000    0.2500000000000000 # 24
-  0.0000000000000000    0.6031000000000000    0.2500000000000000 # 25
-  0.0000000000000000    0.3969000000000000    0.7500000000000000 # 26
diff --git a/test/functional/python/data/hexagonal/POSCAR-193-2 b/test/functional/python/data/hexagonal/POSCAR-193-2
deleted file mode 100644
index d787907ff..000000000
--- a/test/functional/python/data/hexagonal/POSCAR-193-2
+++ /dev/null
@@ -1,47 +0,0 @@
-POSCAR generated by cell class
-1.0
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- -4.8744977063441404    8.4428776887660000    0.0000000000000000
-  0.0000000000000000    0.0000000000000000   16.4699922501770288
- 20 14 6
-Direct
-  0.3333333333333333    0.6666666666666666    0.2500000000000000 # 11
-  0.3333333333333333    0.6666666666666666    0.0000000000000000 # 12
-  0.2522000000000000    0.0000000000000000    0.4018000000000001 # 13
-  0.6666666666666666    0.3333333333333333    0.7500000000000000 # 14
-  0.6666666666666666    0.3333333333333333    0.0000000000000000 # 15
-  0.7478000000000000    0.0000000000000000    0.5982000000000000 # 16
-  0.6666666666666666    0.3333333333333333    0.5000000000000000 # 17
-  0.2522000000000000    0.2522000000000000    0.9017999999999999 # 18
-  0.3333333333333333    0.6666666666666666    0.5000000000000000 # 19
-  0.7478000000000000    0.7478000000000000    0.0982000000000000 # 110
-  0.0000000000000000    0.2522000000000000    0.4018000000000001 # 111
-  0.0000000000000000    0.7478000000000000    0.5982000000000000 # 112
-  0.7478000000000000    0.0000000000000000    0.9017999999999999 # 113
-  0.2522000000000000    0.0000000000000000    0.0982000000000000 # 114
-  0.7478000000000000    0.7478000000000000    0.4018000000000001 # 115
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-  0.0000000000000000    0.7478000000000000    0.9017999999999999 # 117
-  0.0000000000000000    0.2522000000000000    0.0982000000000000 # 118
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-  0.3955000000000001    0.0000000000000000    0.8832000000000000 # 21
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-  0.0000000000000000    0.3955000000000001    0.8832000000000000 # 27
-  0.0000000000000000    0.6045000000000000    0.1168000000000000 # 28
-  0.6045000000000000    0.0000000000000000    0.3832000000000000 # 29
-  0.3955000000000001    0.0000000000000000    0.6168000000000000 # 210
-  0.6045000000000000    0.6045000000000000    0.8832000000000000 # 211
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-  0.0000000000000000    0.3955000000000001    0.6168000000000000 # 214
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diff --git a/test/functional/python/data/hexagonal/POSCAR-194 b/test/functional/python/data/hexagonal/POSCAR-194
deleted file mode 100644
index 8b6c1aef7..000000000
--- a/test/functional/python/data/hexagonal/POSCAR-194
+++ /dev/null
@@ -1,15 +0,0 @@
-POSCAR generated by cell class
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- 4 4
-Direct
-  0.3333333333333333    0.6666666666666666    0.1710000000000000 # 11
-  0.6666666666666666    0.3333333333333333    0.8290000000000000 # 12
-  0.6666666666666666    0.3333333333333333    0.6710000000000002 # 13
-  0.3333333333333333    0.6666666666666666    0.3290000000000000 # 14
-  0.3333333333333333    0.6666666666666666    0.6016000000000000 # 21
-  0.6666666666666666    0.3333333333333333    0.3984000000000000 # 22
-  0.6666666666666666    0.3333333333333333    0.1016000000000000 # 23
-  0.3333333333333333    0.6666666666666666    0.8984000000000000 # 24
diff --git a/test/functional/python/data/hexagonal/POSCAR-194-2 b/test/functional/python/data/hexagonal/POSCAR-194-2
deleted file mode 100644
index ee9c6d60c..000000000
--- a/test/functional/python/data/hexagonal/POSCAR-194-2
+++ /dev/null
@@ -1,31 +0,0 @@
-POSCAR generated by cell class
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- 4 6 14
-Direct
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diff --git a/test/functional/python/data/hexagonal/unitcell_168.yaml b/test/functional/python/data/hexagonal/unitcell_168.yaml
new file mode 100644
index 000000000..6c9d6830c
--- /dev/null
+++ b/test/functional/python/data/hexagonal/unitcell_168.yaml
@@ -0,0 +1,33 @@
+space_group:
+  number: 168
+
+unitcell:
+  lattice:
+  - [   10.00000000000000,     0.00000000000000,     0.00000000000000]
+  - [   -5.00000000000000,     8.66025403784439,     0.00000000000000]
+  - [    0.00000000000000,     0.00000000000000,    11.00000000000000]
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+  - number: 2
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+  - number: 1
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+  - number: 2
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+  - number: 1
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+  - number: 2
+    coordinates: [   -0.16376790000000,     0.35180610000000,     0.56800529000000]
+  - number: 1
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+  - number: 2
+    coordinates: [   -0.51557400000000,    -0.16376790000000,     0.56800529000000]
+  - number: 1
+    coordinates: [    0.03675919000000,    -0.37199720000000,     0.06329474000000]
+  - number: 2
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+  - number: 1
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+  - number: 2
+    coordinates: [    0.16376790000000,    -0.35180610000000,     0.56800529000000]
diff --git a/test/functional/python/data/hexagonal/unitcell_169.yaml b/test/functional/python/data/hexagonal/unitcell_169.yaml
new file mode 100644
index 000000000..e75566289
--- /dev/null
+++ b/test/functional/python/data/hexagonal/unitcell_169.yaml
@@ -0,0 +1,33 @@
+space_group:
+  number: 169
+
+unitcell:
+  lattice:
+  - [   10.00000000000000,     0.00000000000000,     0.00000000000000]
+  - [   -5.00000000000000,     8.66025403784439,     0.00000000000000]
+  - [    0.00000000000000,     0.00000000000000,    11.00000000000000]
+  points:
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+    coordinates: [    0.37199720000000,     0.40875639000000,     0.06329474000000]
+  - number: 2
+    coordinates: [    0.51557400000000,     0.16376790000000,     0.56800529000000]
+  - number: 1
+    coordinates: [   -0.03675919000000,     0.37199720000000,     0.22996140666667]
+  - number: 2
+    coordinates: [    0.35180610000000,     0.51557400000000,     0.73467195666667]
+  - number: 1
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+  - number: 2
+    coordinates: [   -0.16376790000000,     0.35180610000000,     0.90133862333333]
+  - number: 1
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+  - number: 2
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+  - number: 1
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+  - number: 2
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+  - number: 1
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+  - number: 2
+    coordinates: [    0.16376790000000,    -0.35180610000000,     1.40133862333333]
diff --git a/test/functional/python/data/hexagonal/unitcell_170.yaml b/test/functional/python/data/hexagonal/unitcell_170.yaml
new file mode 100644
index 000000000..3b72dc3db
--- /dev/null
+++ b/test/functional/python/data/hexagonal/unitcell_170.yaml
@@ -0,0 +1,33 @@
+space_group:
+  number: 170
+
+unitcell:
+  lattice:
+  - [   10.00000000000000,     0.00000000000000,     0.00000000000000]
+  - [   -5.00000000000000,     8.66025403784439,     0.00000000000000]
+  - [    0.00000000000000,     0.00000000000000,    11.00000000000000]
+  points:
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+  - number: 2
+    coordinates: [    0.51557400000000,     0.16376790000000,     0.56800529000000]
+  - number: 1
+    coordinates: [   -0.03675919000000,     0.37199720000000,     0.89662807333333]
+  - number: 2
+    coordinates: [    0.35180610000000,     0.51557400000000,     1.40133862333333]
+  - number: 1
+    coordinates: [   -0.40875639000000,    -0.03675919000000,     0.72996140666667]
+  - number: 2
+    coordinates: [   -0.16376790000000,     0.35180610000000,     1.23467195666667]
+  - number: 1
+    coordinates: [   -0.37199720000000,    -0.40875639000000,     0.56329474000000]
+  - number: 2
+    coordinates: [   -0.51557400000000,    -0.16376790000000,     1.06800529000000]
+  - number: 1
+    coordinates: [    0.03675919000000,    -0.37199720000000,     0.39662807333333]
+  - number: 2
+    coordinates: [   -0.35180610000000,    -0.51557400000000,     0.90133862333333]
+  - number: 1
+    coordinates: [    0.40875639000000,     0.03675919000000,     0.22996140666667]
+  - number: 2
+    coordinates: [    0.16376790000000,    -0.35180610000000,     0.73467195666667]
diff --git a/test/functional/python/data/hexagonal/unitcell_171.yaml b/test/functional/python/data/hexagonal/unitcell_171.yaml
new file mode 100644
index 000000000..246a55492
--- /dev/null
+++ b/test/functional/python/data/hexagonal/unitcell_171.yaml
@@ -0,0 +1,33 @@
+space_group:
+  number: 171
+
+unitcell:
+  lattice:
+  - [   10.00000000000000,     0.00000000000000,     0.00000000000000]
+  - [   -5.00000000000000,     8.66025403784439,     0.00000000000000]
+  - [    0.00000000000000,     0.00000000000000,    11.00000000000000]
+  points:
+  - number: 1
+    coordinates: [    0.37199720000000,     0.40875639000000,     0.06329474000000]
+  - number: 2
+    coordinates: [    0.51557400000000,     0.16376790000000,     0.56800529000000]
+  - number: 1
+    coordinates: [   -0.03675919000000,     0.37199720000000,     0.39662807333333]
+  - number: 2
+    coordinates: [    0.35180610000000,     0.51557400000000,     0.90133862333333]
+  - number: 1
+    coordinates: [   -0.40875639000000,    -0.03675919000000,     0.72996140666667]
+  - number: 2
+    coordinates: [   -0.16376790000000,     0.35180610000000,     1.23467195666667]
+  - number: 1
+    coordinates: [   -0.37199720000000,    -0.40875639000000,     0.06329474000000]
+  - number: 2
+    coordinates: [   -0.51557400000000,    -0.16376790000000,     0.56800529000000]
+  - number: 1
+    coordinates: [    0.03675919000000,    -0.37199720000000,     0.39662807333333]
+  - number: 2
+    coordinates: [   -0.35180610000000,    -0.51557400000000,     0.90133862333333]
+  - number: 1
+    coordinates: [    0.40875639000000,     0.03675919000000,     0.72996140666667]
+  - number: 2
+    coordinates: [    0.16376790000000,    -0.35180610000000,     1.23467195666667]
diff --git a/test/functional/python/data/hexagonal/unitcell_172.yaml b/test/functional/python/data/hexagonal/unitcell_172.yaml
new file mode 100644
index 000000000..61b9006f8
--- /dev/null
+++ b/test/functional/python/data/hexagonal/unitcell_172.yaml
@@ -0,0 +1,33 @@
+space_group:
+  number: 172
+
+unitcell:
+  lattice:
+  - [   10.00000000000000,     0.00000000000000,     0.00000000000000]
+  - [   -5.00000000000000,     8.66025403784439,     0.00000000000000]
+  - [    0.00000000000000,     0.00000000000000,    11.00000000000000]
+  points:
+  - number: 1
+    coordinates: [    0.37199720000000,     0.40875639000000,     0.06329474000000]
+  - number: 2
+    coordinates: [    0.51557400000000,     0.16376790000000,     0.56800529000000]
+  - number: 1
+    coordinates: [   -0.03675919000000,     0.37199720000000,     0.72996140666667]
+  - number: 2
+    coordinates: [    0.35180610000000,     0.51557400000000,     1.23467195666667]
+  - number: 1
+    coordinates: [   -0.40875639000000,    -0.03675919000000,     0.39662807333333]
+  - number: 2
+    coordinates: [   -0.16376790000000,     0.35180610000000,     0.90133862333333]
+  - number: 1
+    coordinates: [   -0.37199720000000,    -0.40875639000000,     0.06329474000000]
+  - number: 2
+    coordinates: [   -0.51557400000000,    -0.16376790000000,     0.56800529000000]
+  - number: 1
+    coordinates: [    0.03675919000000,    -0.37199720000000,     0.72996140666667]
+  - number: 2
+    coordinates: [   -0.35180610000000,    -0.51557400000000,     1.23467195666667]
+  - number: 1
+    coordinates: [    0.40875639000000,     0.03675919000000,     0.39662807333333]
+  - number: 2
+    coordinates: [    0.16376790000000,    -0.35180610000000,     0.90133862333333]
diff --git a/test/functional/python/data/hexagonal/unitcell_173.yaml b/test/functional/python/data/hexagonal/unitcell_173.yaml
new file mode 100644
index 000000000..3948ffe18
--- /dev/null
+++ b/test/functional/python/data/hexagonal/unitcell_173.yaml
@@ -0,0 +1,33 @@
+space_group:
+  number: 173
+
+unitcell:
+  lattice:
+  - [   10.00000000000000,     0.00000000000000,     0.00000000000000]
+  - [   -5.00000000000000,     8.66025403784439,     0.00000000000000]
+  - [    0.00000000000000,     0.00000000000000,    11.00000000000000]
+  points:
+  - number: 1
+    coordinates: [    0.37199720000000,     0.40875639000000,     0.06329474000000]
+  - number: 2
+    coordinates: [    0.51557400000000,     0.16376790000000,     0.56800529000000]
+  - number: 1
+    coordinates: [   -0.03675919000000,     0.37199720000000,     0.56329474000000]
+  - number: 2
+    coordinates: [    0.35180610000000,     0.51557400000000,     1.06800529000000]
+  - number: 1
+    coordinates: [   -0.40875639000000,    -0.03675919000000,     0.06329474000000]
+  - number: 2
+    coordinates: [   -0.16376790000000,     0.35180610000000,     0.56800529000000]
+  - number: 1
+    coordinates: [   -0.37199720000000,    -0.40875639000000,     0.56329474000000]
+  - number: 2
+    coordinates: [   -0.51557400000000,    -0.16376790000000,     1.06800529000000]
+  - number: 1
+    coordinates: [    0.03675919000000,    -0.37199720000000,     0.06329474000000]
+  - number: 2
+    coordinates: [   -0.35180610000000,    -0.51557400000000,     0.56800529000000]
+  - number: 1
+    coordinates: [    0.40875639000000,     0.03675919000000,     0.56329474000000]
+  - number: 2
+    coordinates: [    0.16376790000000,    -0.35180610000000,     1.06800529000000]
diff --git a/test/functional/python/data/hexagonal/unitcell_174.yaml b/test/functional/python/data/hexagonal/unitcell_174.yaml
new file mode 100644
index 000000000..91881c98e
--- /dev/null
+++ b/test/functional/python/data/hexagonal/unitcell_174.yaml
@@ -0,0 +1,33 @@
+space_group:
+  number: 174
+
+unitcell:
+  lattice:
+  - [   10.00000000000000,     0.00000000000000,     0.00000000000000]
+  - [   -5.00000000000000,     8.66025403784439,     0.00000000000000]
+  - [    0.00000000000000,     0.00000000000000,    11.00000000000000]
+  points:
+  - number: 1
+    coordinates: [    0.37199720000000,     0.40875639000000,     0.06329474000000]
+  - number: 2
+    coordinates: [    0.51557400000000,     0.16376790000000,     0.56800529000000]
+  - number: 1
+    coordinates: [    0.03675919000000,    -0.37199720000000,    -0.06329474000000]
+  - number: 2
+    coordinates: [   -0.35180610000000,    -0.51557400000000,    -0.56800529000000]
+  - number: 1
+    coordinates: [   -0.40875639000000,    -0.03675919000000,     0.06329474000000]
+  - number: 2
+    coordinates: [   -0.16376790000000,     0.35180610000000,     0.56800529000000]
+  - number: 1
+    coordinates: [    0.37199720000000,     0.40875639000000,    -0.06329474000000]
+  - number: 2
+    coordinates: [    0.51557400000000,     0.16376790000000,    -0.56800529000000]
+  - number: 1
+    coordinates: [    0.03675919000000,    -0.37199720000000,     0.06329474000000]
+  - number: 2
+    coordinates: [   -0.35180610000000,    -0.51557400000000,     0.56800529000000]
+  - number: 1
+    coordinates: [   -0.40875639000000,    -0.03675919000000,    -0.06329474000000]
+  - number: 2
+    coordinates: [   -0.16376790000000,     0.35180610000000,    -0.56800529000000]
diff --git a/test/functional/python/data/hexagonal/unitcell_175.yaml b/test/functional/python/data/hexagonal/unitcell_175.yaml
new file mode 100644
index 000000000..ce46b3496
--- /dev/null
+++ b/test/functional/python/data/hexagonal/unitcell_175.yaml
@@ -0,0 +1,57 @@
+space_group:
+  number: 175
+
+unitcell:
+  lattice:
+  - [   10.00000000000000,     0.00000000000000,     0.00000000000000]
+  - [   -5.00000000000000,     8.66025403784439,     0.00000000000000]
+  - [    0.00000000000000,     0.00000000000000,    11.00000000000000]
+  points:
+  - number: 1
+    coordinates: [    0.37199720000000,     0.40875639000000,     0.06329474000000]
+  - number: 2
+    coordinates: [    0.51557400000000,     0.16376790000000,     0.56800529000000]
+  - number: 1
+    coordinates: [   -0.37199720000000,    -0.40875639000000,    -0.06329474000000]
+  - number: 2
+    coordinates: [   -0.51557400000000,    -0.16376790000000,    -0.56800529000000]
+  - number: 1
+    coordinates: [   -0.03675919000000,     0.37199720000000,     0.06329474000000]
+  - number: 2
+    coordinates: [    0.35180610000000,     0.51557400000000,     0.56800529000000]
+  - number: 1
+    coordinates: [    0.03675919000000,    -0.37199720000000,    -0.06329474000000]
+  - number: 2
+    coordinates: [   -0.35180610000000,    -0.51557400000000,    -0.56800529000000]
+  - number: 1
+    coordinates: [   -0.40875639000000,    -0.03675919000000,     0.06329474000000]
+  - number: 2
+    coordinates: [   -0.16376790000000,     0.35180610000000,     0.56800529000000]
+  - number: 1
+    coordinates: [    0.40875639000000,     0.03675919000000,    -0.06329474000000]
+  - number: 2
+    coordinates: [    0.16376790000000,    -0.35180610000000,    -0.56800529000000]
+  - number: 1
+    coordinates: [   -0.37199720000000,    -0.40875639000000,     0.06329474000000]
+  - number: 2
+    coordinates: [   -0.51557400000000,    -0.16376790000000,     0.56800529000000]
+  - number: 1
+    coordinates: [    0.37199720000000,     0.40875639000000,    -0.06329474000000]
+  - number: 2
+    coordinates: [    0.51557400000000,     0.16376790000000,    -0.56800529000000]
+  - number: 1
+    coordinates: [    0.03675919000000,    -0.37199720000000,     0.06329474000000]
+  - number: 2
+    coordinates: [   -0.35180610000000,    -0.51557400000000,     0.56800529000000]
+  - number: 1
+    coordinates: [   -0.03675919000000,     0.37199720000000,    -0.06329474000000]
+  - number: 2
+    coordinates: [    0.35180610000000,     0.51557400000000,    -0.56800529000000]
+  - number: 1
+    coordinates: [    0.40875639000000,     0.03675919000000,     0.06329474000000]
+  - number: 2
+    coordinates: [    0.16376790000000,    -0.35180610000000,     0.56800529000000]
+  - number: 1
+    coordinates: [   -0.40875639000000,    -0.03675919000000,    -0.06329474000000]
+  - number: 2
+    coordinates: [   -0.16376790000000,     0.35180610000000,    -0.56800529000000]
diff --git a/test/functional/python/data/hexagonal/unitcell_176.yaml b/test/functional/python/data/hexagonal/unitcell_176.yaml
new file mode 100644
index 000000000..ca2d1262b
--- /dev/null
+++ b/test/functional/python/data/hexagonal/unitcell_176.yaml
@@ -0,0 +1,57 @@
+space_group:
+  number: 176
+
+unitcell:
+  lattice:
+  - [   10.00000000000000,     0.00000000000000,     0.00000000000000]
+  - [   -5.00000000000000,     8.66025403784439,     0.00000000000000]
+  - [    0.00000000000000,     0.00000000000000,    11.00000000000000]
+  points:
+  - number: 1
+    coordinates: [    0.37199720000000,     0.40875639000000,     0.06329474000000]
+  - number: 2
+    coordinates: [    0.51557400000000,     0.16376790000000,     0.56800529000000]
+  - number: 1
+    coordinates: [   -0.37199720000000,    -0.40875639000000,    -0.06329474000000]
+  - number: 2
+    coordinates: [   -0.51557400000000,    -0.16376790000000,    -0.56800529000000]
+  - number: 1
+    coordinates: [   -0.03675919000000,     0.37199720000000,     0.56329474000000]
+  - number: 2
+    coordinates: [    0.35180610000000,     0.51557400000000,     1.06800529000000]
+  - number: 1
+    coordinates: [    0.03675919000000,    -0.37199720000000,     0.43670526000000]
+  - number: 2
+    coordinates: [   -0.35180610000000,    -0.51557400000000,    -0.06800529000000]
+  - number: 1
+    coordinates: [   -0.40875639000000,    -0.03675919000000,     0.06329474000000]
+  - number: 2
+    coordinates: [   -0.16376790000000,     0.35180610000000,     0.56800529000000]
+  - number: 1
+    coordinates: [    0.40875639000000,     0.03675919000000,    -0.06329474000000]
+  - number: 2
+    coordinates: [    0.16376790000000,    -0.35180610000000,    -0.56800529000000]
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+    coordinates: [   -0.37199720000000,    -0.40875639000000,     0.56329474000000]
+  - number: 2
+    coordinates: [   -0.51557400000000,    -0.16376790000000,     1.06800529000000]
+  - number: 1
+    coordinates: [    0.37199720000000,     0.40875639000000,     0.43670526000000]
+  - number: 2
+    coordinates: [    0.51557400000000,     0.16376790000000,    -0.06800529000000]
+  - number: 1
+    coordinates: [    0.03675919000000,    -0.37199720000000,     0.06329474000000]
+  - number: 2
+    coordinates: [   -0.35180610000000,    -0.51557400000000,     0.56800529000000]
+  - number: 1
+    coordinates: [   -0.03675919000000,     0.37199720000000,    -0.06329474000000]
+  - number: 2
+    coordinates: [    0.35180610000000,     0.51557400000000,    -0.56800529000000]
+  - number: 1
+    coordinates: [    0.40875639000000,     0.03675919000000,     0.56329474000000]
+  - number: 2
+    coordinates: [    0.16376790000000,    -0.35180610000000,     1.06800529000000]
+  - number: 1
+    coordinates: [   -0.40875639000000,    -0.03675919000000,     0.43670526000000]
+  - number: 2
+    coordinates: [   -0.16376790000000,     0.35180610000000,    -0.06800529000000]
diff --git a/test/functional/python/data/hexagonal/unitcell_177.yaml b/test/functional/python/data/hexagonal/unitcell_177.yaml
new file mode 100644
index 000000000..b88bf2aa5
--- /dev/null
+++ b/test/functional/python/data/hexagonal/unitcell_177.yaml
@@ -0,0 +1,57 @@
+space_group:
+  number: 177
+
+unitcell:
+  lattice:
+  - [   10.00000000000000,     0.00000000000000,     0.00000000000000]
+  - [   -5.00000000000000,     8.66025403784439,     0.00000000000000]
+  - [    0.00000000000000,     0.00000000000000,    11.00000000000000]
+  points:
+  - number: 1
+    coordinates: [    0.37199720000000,     0.40875639000000,     0.06329474000000]
+  - number: 2
+    coordinates: [    0.51557400000000,     0.16376790000000,     0.56800529000000]
+  - number: 1
+    coordinates: [   -0.03675919000000,     0.37199720000000,     0.06329474000000]
+  - number: 2
+    coordinates: [    0.35180610000000,     0.51557400000000,     0.56800529000000]
+  - number: 1
+    coordinates: [   -0.40875639000000,    -0.03675919000000,     0.06329474000000]
+  - number: 2
+    coordinates: [   -0.16376790000000,     0.35180610000000,     0.56800529000000]
+  - number: 1
+    coordinates: [   -0.37199720000000,    -0.40875639000000,     0.06329474000000]
+  - number: 2
+    coordinates: [   -0.51557400000000,    -0.16376790000000,     0.56800529000000]
+  - number: 1
+    coordinates: [    0.03675919000000,    -0.37199720000000,     0.06329474000000]
+  - number: 2
+    coordinates: [   -0.35180610000000,    -0.51557400000000,     0.56800529000000]
+  - number: 1
+    coordinates: [    0.40875639000000,     0.03675919000000,     0.06329474000000]
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+    coordinates: [    0.16376790000000,    -0.35180610000000,     0.56800529000000]
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+    coordinates: [   -0.40875639000000,    -0.37199720000000,    -0.06329474000000]
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+    coordinates: [   -0.16376790000000,    -0.51557400000000,    -0.56800529000000]
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+    coordinates: [   -0.37199720000000,     0.03675919000000,    -0.06329474000000]
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+    coordinates: [   -0.51557400000000,    -0.35180610000000,    -0.56800529000000]
+  - number: 1
+    coordinates: [    0.03675919000000,     0.40875639000000,    -0.06329474000000]
+  - number: 2
+    coordinates: [   -0.35180610000000,     0.16376790000000,    -0.56800529000000]
+  - number: 1
+    coordinates: [    0.40875639000000,     0.37199720000000,    -0.06329474000000]
+  - number: 2
+    coordinates: [    0.16376790000000,     0.51557400000000,    -0.56800529000000]
+  - number: 1
+    coordinates: [    0.37199720000000,    -0.03675919000000,    -0.06329474000000]
+  - number: 2
+    coordinates: [    0.51557400000000,     0.35180610000000,    -0.56800529000000]
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+    coordinates: [   -0.03675919000000,    -0.40875639000000,    -0.06329474000000]
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+    coordinates: [    0.35180610000000,    -0.16376790000000,    -0.56800529000000]
diff --git a/test/functional/python/data/hexagonal/unitcell_178.yaml b/test/functional/python/data/hexagonal/unitcell_178.yaml
new file mode 100644
index 000000000..2429f676d
--- /dev/null
+++ b/test/functional/python/data/hexagonal/unitcell_178.yaml
@@ -0,0 +1,57 @@
+space_group:
+  number: 178
+
+unitcell:
+  lattice:
+  - [   10.00000000000000,     0.00000000000000,     0.00000000000000]
+  - [   -5.00000000000000,     8.66025403784439,     0.00000000000000]
+  - [    0.00000000000000,     0.00000000000000,    11.00000000000000]
+  points:
+  - number: 1
+    coordinates: [    0.37199720000000,     0.40875639000000,     0.06329474000000]
+  - number: 2
+    coordinates: [    0.51557400000000,     0.16376790000000,     0.56800529000000]
+  - number: 1
+    coordinates: [   -0.03675919000000,     0.37199720000000,     0.22996140666667]
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+    coordinates: [    0.35180610000000,     0.51557400000000,     0.73467195666667]
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+    coordinates: [   -0.40875639000000,    -0.03675919000000,     0.39662807333333]
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+    coordinates: [   -0.16376790000000,     0.35180610000000,     0.90133862333333]
+  - number: 1
+    coordinates: [   -0.37199720000000,    -0.40875639000000,     0.56329474000000]
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+    coordinates: [   -0.51557400000000,    -0.16376790000000,     1.06800529000000]
+  - number: 1
+    coordinates: [    0.03675919000000,    -0.37199720000000,     0.72996140666667]
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+    coordinates: [   -0.35180610000000,    -0.51557400000000,     1.23467195666667]
+  - number: 1
+    coordinates: [    0.40875639000000,     0.03675919000000,     0.89662807333333]
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+    coordinates: [    0.16376790000000,    -0.35180610000000,     1.40133862333333]
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+    coordinates: [    0.03675919000000,     0.40875639000000,     0.43670526000000]
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+    coordinates: [   -0.35180610000000,     0.16376790000000,    -0.06800529000000]
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+    coordinates: [    0.40875639000000,     0.37199720000000,     0.27003859333333]
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+    coordinates: [    0.16376790000000,     0.51557400000000,    -0.23467195666667]
+  - number: 1
+    coordinates: [    0.37199720000000,    -0.03675919000000,     0.10337192666667]
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+    coordinates: [    0.51557400000000,     0.35180610000000,    -0.40133862333333]
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+    coordinates: [   -0.03675919000000,    -0.40875639000000,    -0.06329474000000]
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+    coordinates: [    0.35180610000000,    -0.16376790000000,    -0.56800529000000]
diff --git a/test/functional/python/data/hexagonal/unitcell_179.yaml b/test/functional/python/data/hexagonal/unitcell_179.yaml
new file mode 100644
index 000000000..14e250a74
--- /dev/null
+++ b/test/functional/python/data/hexagonal/unitcell_179.yaml
@@ -0,0 +1,57 @@
+space_group:
+  number: 179
+
+unitcell:
+  lattice:
+  - [   10.00000000000000,     0.00000000000000,     0.00000000000000]
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diff --git a/test/functional/python/data/hexagonal/unitcell_180.yaml b/test/functional/python/data/hexagonal/unitcell_180.yaml
new file mode 100644
index 000000000..82eda5dda
--- /dev/null
+++ b/test/functional/python/data/hexagonal/unitcell_180.yaml
@@ -0,0 +1,57 @@
+space_group:
+  number: 180
+
+unitcell:
+  lattice:
+  - [   10.00000000000000,     0.00000000000000,     0.00000000000000]
+  - [   -5.00000000000000,     8.66025403784439,     0.00000000000000]
+  - [    0.00000000000000,     0.00000000000000,    11.00000000000000]
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diff --git a/test/functional/python/data/hexagonal/unitcell_181.yaml b/test/functional/python/data/hexagonal/unitcell_181.yaml
new file mode 100644
index 000000000..b7665eee3
--- /dev/null
+++ b/test/functional/python/data/hexagonal/unitcell_181.yaml
@@ -0,0 +1,57 @@
+space_group:
+  number: 181
+
+unitcell:
+  lattice:
+  - [   10.00000000000000,     0.00000000000000,     0.00000000000000]
+  - [   -5.00000000000000,     8.66025403784439,     0.00000000000000]
+  - [    0.00000000000000,     0.00000000000000,    11.00000000000000]
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diff --git a/test/functional/python/data/hexagonal/unitcell_182.yaml b/test/functional/python/data/hexagonal/unitcell_182.yaml
new file mode 100644
index 000000000..a043a9588
--- /dev/null
+++ b/test/functional/python/data/hexagonal/unitcell_182.yaml
@@ -0,0 +1,57 @@
+space_group:
+  number: 182
+
+unitcell:
+  lattice:
+  - [   10.00000000000000,     0.00000000000000,     0.00000000000000]
+  - [   -5.00000000000000,     8.66025403784439,     0.00000000000000]
+  - [    0.00000000000000,     0.00000000000000,    11.00000000000000]
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diff --git a/test/functional/python/data/hexagonal/unitcell_183.yaml b/test/functional/python/data/hexagonal/unitcell_183.yaml
new file mode 100644
index 000000000..fb925a504
--- /dev/null
+++ b/test/functional/python/data/hexagonal/unitcell_183.yaml
@@ -0,0 +1,57 @@
+space_group:
+  number: 183
+
+unitcell:
+  lattice:
+  - [   10.00000000000000,     0.00000000000000,     0.00000000000000]
+  - [   -5.00000000000000,     8.66025403784439,     0.00000000000000]
+  - [    0.00000000000000,     0.00000000000000,    11.00000000000000]
+  points:
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diff --git a/test/functional/python/data/hexagonal/unitcell_184.yaml b/test/functional/python/data/hexagonal/unitcell_184.yaml
new file mode 100644
index 000000000..de4c4071f
--- /dev/null
+++ b/test/functional/python/data/hexagonal/unitcell_184.yaml
@@ -0,0 +1,57 @@
+space_group:
+  number: 184
+
+unitcell:
+  lattice:
+  - [   10.00000000000000,     0.00000000000000,     0.00000000000000]
+  - [   -5.00000000000000,     8.66025403784439,     0.00000000000000]
+  - [    0.00000000000000,     0.00000000000000,    11.00000000000000]
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diff --git a/test/functional/python/data/hexagonal/unitcell_185.yaml b/test/functional/python/data/hexagonal/unitcell_185.yaml
new file mode 100644
index 000000000..7268fc783
--- /dev/null
+++ b/test/functional/python/data/hexagonal/unitcell_185.yaml
@@ -0,0 +1,57 @@
+space_group:
+  number: 185
+
+unitcell:
+  lattice:
+  - [   10.00000000000000,     0.00000000000000,     0.00000000000000]
+  - [   -5.00000000000000,     8.66025403784439,     0.00000000000000]
+  - [    0.00000000000000,     0.00000000000000,    11.00000000000000]
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diff --git a/test/functional/python/data/hexagonal/unitcell_186.yaml b/test/functional/python/data/hexagonal/unitcell_186.yaml
new file mode 100644
index 000000000..9cecb5158
--- /dev/null
+++ b/test/functional/python/data/hexagonal/unitcell_186.yaml
@@ -0,0 +1,57 @@
+space_group:
+  number: 186
+
+unitcell:
+  lattice:
+  - [   10.00000000000000,     0.00000000000000,     0.00000000000000]
+  - [   -5.00000000000000,     8.66025403784439,     0.00000000000000]
+  - [    0.00000000000000,     0.00000000000000,    11.00000000000000]
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diff --git a/test/functional/python/data/hexagonal/unitcell_187.yaml b/test/functional/python/data/hexagonal/unitcell_187.yaml
new file mode 100644
index 000000000..a06d2c4a2
--- /dev/null
+++ b/test/functional/python/data/hexagonal/unitcell_187.yaml
@@ -0,0 +1,57 @@
+space_group:
+  number: 187
+
+unitcell:
+  lattice:
+  - [   10.00000000000000,     0.00000000000000,     0.00000000000000]
+  - [   -5.00000000000000,     8.66025403784439,     0.00000000000000]
+  - [    0.00000000000000,     0.00000000000000,    11.00000000000000]
+  points:
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diff --git a/test/functional/python/data/hexagonal/unitcell_188.yaml b/test/functional/python/data/hexagonal/unitcell_188.yaml
new file mode 100644
index 000000000..f5c05e988
--- /dev/null
+++ b/test/functional/python/data/hexagonal/unitcell_188.yaml
@@ -0,0 +1,57 @@
+space_group:
+  number: 188
+
+unitcell:
+  lattice:
+  - [   10.00000000000000,     0.00000000000000,     0.00000000000000]
+  - [   -5.00000000000000,     8.66025403784439,     0.00000000000000]
+  - [    0.00000000000000,     0.00000000000000,    11.00000000000000]
+  points:
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diff --git a/test/functional/python/data/hexagonal/unitcell_189.yaml b/test/functional/python/data/hexagonal/unitcell_189.yaml
new file mode 100644
index 000000000..565f42e94
--- /dev/null
+++ b/test/functional/python/data/hexagonal/unitcell_189.yaml
@@ -0,0 +1,57 @@
+space_group:
+  number: 189
+
+unitcell:
+  lattice:
+  - [   10.00000000000000,     0.00000000000000,     0.00000000000000]
+  - [   -5.00000000000000,     8.66025403784439,     0.00000000000000]
+  - [    0.00000000000000,     0.00000000000000,    11.00000000000000]
+  points:
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diff --git a/test/functional/python/data/hexagonal/unitcell_190.yaml b/test/functional/python/data/hexagonal/unitcell_190.yaml
new file mode 100644
index 000000000..3debce80d
--- /dev/null
+++ b/test/functional/python/data/hexagonal/unitcell_190.yaml
@@ -0,0 +1,57 @@
+space_group:
+  number: 190
+
+unitcell:
+  lattice:
+  - [   10.00000000000000,     0.00000000000000,     0.00000000000000]
+  - [   -5.00000000000000,     8.66025403784439,     0.00000000000000]
+  - [    0.00000000000000,     0.00000000000000,    11.00000000000000]
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diff --git a/test/functional/python/data/hexagonal/unitcell_191.yaml b/test/functional/python/data/hexagonal/unitcell_191.yaml
new file mode 100644
index 000000000..bd9dfdb65
--- /dev/null
+++ b/test/functional/python/data/hexagonal/unitcell_191.yaml
@@ -0,0 +1,105 @@
+space_group:
+  number: 191
+
+unitcell:
+  lattice:
+  - [   10.00000000000000,     0.00000000000000,     0.00000000000000]
+  - [   -5.00000000000000,     8.66025403784439,     0.00000000000000]
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+  - number: 2
+    coordinates: [   -0.51557400000000,    -0.35180610000000,     0.56800529000000]
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+    coordinates: [   -0.03675919000000,    -0.40875639000000,    -0.06329474000000]
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+    coordinates: [   -0.35180610000000,     0.16376790000000,     0.56800529000000]
diff --git a/test/functional/python/data/hexagonal/unitcell_192.yaml b/test/functional/python/data/hexagonal/unitcell_192.yaml
new file mode 100644
index 000000000..346859a35
--- /dev/null
+++ b/test/functional/python/data/hexagonal/unitcell_192.yaml
@@ -0,0 +1,105 @@
+space_group:
+  number: 192
+
+unitcell:
+  lattice:
+  - [   10.00000000000000,     0.00000000000000,     0.00000000000000]
+  - [   -5.00000000000000,     8.66025403784439,     0.00000000000000]
+  - [    0.00000000000000,     0.00000000000000,    11.00000000000000]
+  points:
+  - number: 1
+    coordinates: [    0.37199720000000,     0.40875639000000,     0.06329474000000]
+  - number: 2
+    coordinates: [    0.51557400000000,     0.16376790000000,     0.56800529000000]
+  - number: 1
+    coordinates: [   -0.37199720000000,    -0.40875639000000,    -0.06329474000000]
+  - number: 2
+    coordinates: [   -0.51557400000000,    -0.16376790000000,    -0.56800529000000]
+  - number: 1
+    coordinates: [   -0.03675919000000,     0.37199720000000,     0.06329474000000]
+  - number: 2
+    coordinates: [    0.35180610000000,     0.51557400000000,     0.56800529000000]
+  - number: 1
+    coordinates: [    0.03675919000000,    -0.37199720000000,    -0.06329474000000]
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+  - number: 2
+    coordinates: [    0.51557400000000,     0.16376790000000,    -0.56800529000000]
+  - number: 1
+    coordinates: [    0.03675919000000,    -0.37199720000000,     0.06329474000000]
+  - number: 2
+    coordinates: [   -0.35180610000000,    -0.51557400000000,     0.56800529000000]
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+    coordinates: [   -0.03675919000000,     0.37199720000000,    -0.06329474000000]
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+    coordinates: [    0.35180610000000,     0.51557400000000,    -0.56800529000000]
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+  - number: 1
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+  - number: 2
+    coordinates: [   -0.16376790000000,    -0.51557400000000,    -0.06800529000000]
+  - number: 1
+    coordinates: [    0.40875639000000,     0.37199720000000,     0.56329474000000]
+  - number: 2
+    coordinates: [    0.16376790000000,     0.51557400000000,     1.06800529000000]
+  - number: 1
+    coordinates: [   -0.37199720000000,     0.03675919000000,     0.43670526000000]
+  - number: 2
+    coordinates: [   -0.51557400000000,    -0.35180610000000,    -0.06800529000000]
+  - number: 1
+    coordinates: [    0.37199720000000,    -0.03675919000000,     0.56329474000000]
+  - number: 2
+    coordinates: [    0.51557400000000,     0.35180610000000,     1.06800529000000]
+  - number: 1
+    coordinates: [    0.03675919000000,     0.40875639000000,     0.43670526000000]
+  - number: 2
+    coordinates: [   -0.35180610000000,     0.16376790000000,    -0.06800529000000]
+  - number: 1
+    coordinates: [   -0.03675919000000,    -0.40875639000000,     0.56329474000000]
+  - number: 2
+    coordinates: [    0.35180610000000,    -0.16376790000000,     1.06800529000000]
+  - number: 1
+    coordinates: [    0.40875639000000,     0.37199720000000,     0.43670526000000]
+  - number: 2
+    coordinates: [    0.16376790000000,     0.51557400000000,    -0.06800529000000]
+  - number: 1
+    coordinates: [   -0.40875639000000,    -0.37199720000000,     0.56329474000000]
+  - number: 2
+    coordinates: [   -0.16376790000000,    -0.51557400000000,     1.06800529000000]
+  - number: 1
+    coordinates: [    0.37199720000000,    -0.03675919000000,     0.43670526000000]
+  - number: 2
+    coordinates: [    0.51557400000000,     0.35180610000000,    -0.06800529000000]
+  - number: 1
+    coordinates: [   -0.37199720000000,     0.03675919000000,     0.56329474000000]
+  - number: 2
+    coordinates: [   -0.51557400000000,    -0.35180610000000,     1.06800529000000]
+  - number: 1
+    coordinates: [   -0.03675919000000,    -0.40875639000000,     0.43670526000000]
+  - number: 2
+    coordinates: [    0.35180610000000,    -0.16376790000000,    -0.06800529000000]
+  - number: 1
+    coordinates: [    0.03675919000000,     0.40875639000000,     0.56329474000000]
+  - number: 2
+    coordinates: [   -0.35180610000000,     0.16376790000000,     1.06800529000000]
diff --git a/test/functional/python/data/hexagonal/unitcell_193.yaml b/test/functional/python/data/hexagonal/unitcell_193.yaml
new file mode 100644
index 000000000..071e46066
--- /dev/null
+++ b/test/functional/python/data/hexagonal/unitcell_193.yaml
@@ -0,0 +1,105 @@
+space_group:
+  number: 193
+
+unitcell:
+  lattice:
+  - [   10.00000000000000,     0.00000000000000,     0.00000000000000]
+  - [   -5.00000000000000,     8.66025403784439,     0.00000000000000]
+  - [    0.00000000000000,     0.00000000000000,    11.00000000000000]
+  points:
+  - number: 1
+    coordinates: [    0.37199720000000,     0.40875639000000,     0.06329474000000]
+  - number: 2
+    coordinates: [    0.51557400000000,     0.16376790000000,     0.56800529000000]
+  - number: 1
+    coordinates: [   -0.37199720000000,    -0.40875639000000,    -0.06329474000000]
+  - number: 2
+    coordinates: [   -0.51557400000000,    -0.16376790000000,    -0.56800529000000]
+  - number: 1
+    coordinates: [   -0.03675919000000,     0.37199720000000,     0.56329474000000]
+  - number: 2
+    coordinates: [    0.35180610000000,     0.51557400000000,     1.06800529000000]
+  - number: 1
+    coordinates: [    0.03675919000000,    -0.37199720000000,     0.43670526000000]
+  - number: 2
+    coordinates: [   -0.35180610000000,    -0.51557400000000,    -0.06800529000000]
+  - number: 1
+    coordinates: [   -0.40875639000000,    -0.03675919000000,     0.06329474000000]
+  - number: 2
+    coordinates: [   -0.16376790000000,     0.35180610000000,     0.56800529000000]
+  - number: 1
+    coordinates: [    0.40875639000000,     0.03675919000000,    -0.06329474000000]
+  - number: 2
+    coordinates: [    0.16376790000000,    -0.35180610000000,    -0.56800529000000]
+  - number: 1
+    coordinates: [   -0.37199720000000,    -0.40875639000000,     0.56329474000000]
+  - number: 2
+    coordinates: [   -0.51557400000000,    -0.16376790000000,     1.06800529000000]
+  - number: 1
+    coordinates: [    0.37199720000000,     0.40875639000000,     0.43670526000000]
+  - number: 2
+    coordinates: [    0.51557400000000,     0.16376790000000,    -0.06800529000000]
+  - number: 1
+    coordinates: [    0.03675919000000,    -0.37199720000000,     0.06329474000000]
+  - number: 2
+    coordinates: [   -0.35180610000000,    -0.51557400000000,     0.56800529000000]
+  - number: 1
+    coordinates: [   -0.03675919000000,     0.37199720000000,    -0.06329474000000]
+  - number: 2
+    coordinates: [    0.35180610000000,     0.51557400000000,    -0.56800529000000]
+  - number: 1
+    coordinates: [    0.40875639000000,     0.03675919000000,     0.56329474000000]
+  - number: 2
+    coordinates: [    0.16376790000000,    -0.35180610000000,     1.06800529000000]
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+    coordinates: [   -0.16376790000000,    -0.51557400000000,    -0.56800529000000]
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+    coordinates: [    0.16376790000000,     0.51557400000000,     0.56800529000000]
+  - number: 1
+    coordinates: [   -0.37199720000000,     0.03675919000000,     0.43670526000000]
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+    coordinates: [   -0.51557400000000,    -0.35180610000000,    -0.06800529000000]
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+    coordinates: [    0.51557400000000,     0.35180610000000,     1.06800529000000]
+  - number: 1
+    coordinates: [    0.03675919000000,     0.40875639000000,    -0.06329474000000]
+  - number: 2
+    coordinates: [   -0.35180610000000,     0.16376790000000,    -0.56800529000000]
+  - number: 1
+    coordinates: [   -0.03675919000000,    -0.40875639000000,     0.06329474000000]
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+  - number: 1
+    coordinates: [    0.40875639000000,     0.37199720000000,     0.43670526000000]
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+    coordinates: [    0.16376790000000,     0.51557400000000,    -0.06800529000000]
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+    coordinates: [   -0.40875639000000,    -0.37199720000000,     0.56329474000000]
+  - number: 2
+    coordinates: [   -0.16376790000000,    -0.51557400000000,     1.06800529000000]
+  - number: 1
+    coordinates: [    0.37199720000000,    -0.03675919000000,    -0.06329474000000]
+  - number: 2
+    coordinates: [    0.51557400000000,     0.35180610000000,    -0.56800529000000]
+  - number: 1
+    coordinates: [   -0.37199720000000,     0.03675919000000,     0.06329474000000]
+  - number: 2
+    coordinates: [   -0.51557400000000,    -0.35180610000000,     0.56800529000000]
+  - number: 1
+    coordinates: [   -0.03675919000000,    -0.40875639000000,     0.43670526000000]
+  - number: 2
+    coordinates: [    0.35180610000000,    -0.16376790000000,    -0.06800529000000]
+  - number: 1
+    coordinates: [    0.03675919000000,     0.40875639000000,     0.56329474000000]
+  - number: 2
+    coordinates: [   -0.35180610000000,     0.16376790000000,     1.06800529000000]
diff --git a/test/functional/python/data/hexagonal/unitcell_194.yaml b/test/functional/python/data/hexagonal/unitcell_194.yaml
new file mode 100644
index 000000000..5e13ef01f
--- /dev/null
+++ b/test/functional/python/data/hexagonal/unitcell_194.yaml
@@ -0,0 +1,105 @@
+space_group:
+  number: 194
+
+unitcell:
+  lattice:
+  - [   10.00000000000000,     0.00000000000000,     0.00000000000000]
+  - [   -5.00000000000000,     8.66025403784439,     0.00000000000000]
+  - [    0.00000000000000,     0.00000000000000,    11.00000000000000]
+  points:
+  - number: 1
+    coordinates: [    0.37199720000000,     0.40875639000000,     0.06329474000000]
+  - number: 2
+    coordinates: [    0.51557400000000,     0.16376790000000,     0.56800529000000]
+  - number: 1
+    coordinates: [   -0.37199720000000,    -0.40875639000000,    -0.06329474000000]
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+    coordinates: [   -0.51557400000000,    -0.16376790000000,    -0.56800529000000]
+  - number: 1
+    coordinates: [   -0.03675919000000,     0.37199720000000,     0.56329474000000]
+  - number: 2
+    coordinates: [    0.35180610000000,     0.51557400000000,     1.06800529000000]
+  - number: 1
+    coordinates: [    0.03675919000000,    -0.37199720000000,     0.43670526000000]
+  - number: 2
+    coordinates: [   -0.35180610000000,    -0.51557400000000,    -0.06800529000000]
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+  - number: 1
+    coordinates: [    0.37199720000000,    -0.03675919000000,     0.43670526000000]
+  - number: 2
+    coordinates: [    0.51557400000000,     0.35180610000000,    -0.06800529000000]
+  - number: 1
+    coordinates: [   -0.37199720000000,     0.03675919000000,     0.56329474000000]
+  - number: 2
+    coordinates: [   -0.51557400000000,    -0.35180610000000,     1.06800529000000]
+  - number: 1
+    coordinates: [   -0.03675919000000,    -0.40875639000000,    -0.06329474000000]
+  - number: 2
+    coordinates: [    0.35180610000000,    -0.16376790000000,    -0.56800529000000]
+  - number: 1
+    coordinates: [    0.03675919000000,     0.40875639000000,     0.06329474000000]
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diff --git a/test/functional/python/data/layer/POSCAR-78 b/test/functional/python/data/layer/POSCAR-78
deleted file mode 100644
index 76ba5575e..000000000
--- a/test/functional/python/data/layer/POSCAR-78
+++ /dev/null
@@ -1,11 +0,0 @@
-Mo  S
- 1.0000000000000000
-     3.1800000000000002    0.0000000000000000    0.0000000000000000
-    -1.5900000000000001    2.7539607840345148    0.0000000000000000
-     0.0000000000000000   -0.0000000000000000   23.1900000000000013
- Mo  S
-   1   2
-Cartesian
-  0.0000000000000000  0.0000000000000000 11.5950000000000006
-  1.5900000000000001  0.9179869280115049 13.1900000000000013
-  1.5900000000000001  0.9179869280115049 10.0000000000000000
diff --git a/test/functional/python/data/monoclinic/POSCAR-003 b/test/functional/python/data/monoclinic/POSCAR-003
deleted file mode 100644
index db56967ac..000000000
--- a/test/functional/python/data/monoclinic/POSCAR-003
+++ /dev/null
@@ -1,19 +0,0 @@
-$cell vectors
-1.0
-  4.1604980423109605    0.0000000000000000    0.0000000000000000
-  0.0000000000000000    4.1293980569448125    0.0000000000000000
- -1.4636598779478052    0.0000000000000000    7.2753263255789911
- 4 8
-Direct
-  0.1823999999999999    0.0000000000000000    0.6965000000000000 # Si1
-  0.3809000000000004    0.5855999999999997    0.1779000000000001 # Si2
-  0.8176000000000002    0.0000000000000000    0.3035000000000002 # Si3
-  0.6190999999999998    0.5855999999999997    0.8221000000000001 # Si4
-  0.0239000000000005    0.7519999999999996    0.1891999999999999 # O1
-  0.5000000000000007    0.7384999999999996    0.0000000000000000 # O2
-  0.3855999999999995    0.7146999999999997    0.6406999999999998 # O3
-  0.0000000000000000    0.1589999999999998    0.5000000000000000 # O4
-  0.4896000000000000    0.2018999999999995    0.1880000000000000 # O5
-  0.9760999999999995    0.7519999999999996    0.8108000000000002 # O6
-  0.6144000000000006    0.7146999999999997    0.3593000000000003 # O7
-  0.5104000000000001    0.2018999999999995    0.8120000000000001 # O8
diff --git a/test/functional/python/data/monoclinic/POSCAR-004 b/test/functional/python/data/monoclinic/POSCAR-004
deleted file mode 100644
index f299e4ea8..000000000
--- a/test/functional/python/data/monoclinic/POSCAR-004
+++ /dev/null
@@ -1,31 +0,0 @@
-$cell vectors
-1.0
-  8.7534958811126096    0.0000000000000000    0.0000000000000000
- -0.0192362783949727    5.0120607273357765    0.0000000000000000
-  0.0000000000000000    0.0000000000000000    8.2140961349228423
- 8 16
-Direct
-  0.1755000000000003    0.5534000000000000    0.6844999999999998 # Si1
-  0.1596999999999998    0.4489999999999998    0.3085999999999998 # Si2
-  0.6754999999999995    0.0534000000000000    0.6844999999999998 # Si3
-  0.6596999999999997    0.9489999999999996    0.3085999999999998 # Si4
-  0.8244999999999997    0.4465999999999999    0.1844999999999998 # Si5
-  0.8403000000000002    0.5510000000000000    0.8085999999999998 # Si6
-  0.3245000000000003    0.9465999999999999    0.1844999999999998 # Si7
-  0.3403000000000002    0.0510000000000001    0.8085999999999998 # Si8
-  0.3336000000000000    0.0003000000000005    0.9969999999999998 # O1
-  0.9879999999999999    0.4265000000000000    0.2852999999999996 # O2
-  0.2669999999999998    0.3304999999999996    0.7728000000000000 # O3
-  0.2409999999999997    0.6714000000000003    0.2105999999999999 # O4
-  0.8335999999999999    0.5003000000000005    0.9969999999999998 # O5
-  0.4879999999999999    0.9265000000000001    0.2852999999999996 # O6
-  0.7669999999999998    0.8304999999999996    0.7728000000000000 # O7
-  0.7409999999999997    0.1714000000000004    0.2105999999999999 # O8
-  0.6664000000000000    0.9997000000000003    0.4969999999999999 # O9
-  0.0120000000000000    0.5734999999999998    0.7852999999999997 # O10
-  0.7330000000000001    0.6695000000000002    0.2728000000000000 # O11
-  0.7589999999999997    0.3286000000000006    0.7105999999999999 # O12
-  0.1664000000000000    0.4997000000000005    0.4969999999999999 # O13
-  0.5119999999999999    0.0734999999999998    0.7852999999999997 # O14
-  0.2330000000000002    0.1695000000000003    0.2728000000000000 # O15
-  0.2590000000000003    0.8286000000000004    0.7105999999999999 # O16
diff --git a/test/functional/python/data/monoclinic/POSCAR-004-2 b/test/functional/python/data/monoclinic/POSCAR-004-2
deleted file mode 100644
index ccd84a9fd..000000000
--- a/test/functional/python/data/monoclinic/POSCAR-004-2
+++ /dev/null
@@ -1,39 +0,0 @@
-$cell vectors
-1.0
- 11.8809944094932192    0.0000000000000000    0.0000000000000000
-  0.0000000000000000    7.3439965443412314    0.0000000000000000
- -4.3146051628917297    0.0000000000000000   10.9420608705358156
- 4 16 12
-Direct
-  0.2391999999999999    0.1249999999999999    0.2335000000000002 # Pb1
-  0.7581999999999997    0.8791000000000004    0.2534000000000001 # Pb2
-  0.7607999999999997    0.6250000000000003    0.7664999999999998 # Pb3
-  0.2417999999999999    0.3791000000000000    0.7466000000000000 # Pb4
-  0.8502999999999998    0.1316000000000002    0.6712000000000000 # Cs1
-  0.1628000000000000    0.9026000000000001    0.8286000000000001 # Cs2
-  0.5781000000000001    0.8272000000000008    0.4570000000000001 # Cs3
-  0.5764999999999998    0.6881000000000004    0.9598000000000001 # Cs4
-  0.9296999999999999    0.9274000000000006    0.0416999999999998 # Cs5
-  0.0598000000000000    0.0982000000000001    0.4557000000000003 # Cs6
-  0.6238999999999999    0.3496000000000004    0.3583000000000000 # Cs7
-  0.3655000000000001    0.6865000000000003    0.1447000000000002 # Cs8
-  0.1496999999999999    0.6315999999999998    0.3287999999999999 # Cs9
-  0.8371999999999997    0.4026000000000004    0.1713999999999999 # Cs10
-  0.4219000000000001    0.3272000000000004    0.5429999999999999 # Cs11
-  0.4234999999999999    0.1880999999999999    0.0401999999999999 # Cs12
-  0.0702999999999999    0.4274000000000007    0.9583000000000002 # Cs13
-  0.9401999999999999    0.5982000000000005    0.5443000000000001 # Cs14
-  0.3760999999999998    0.8496000000000009    0.6417000000000000 # Cs15
-  0.6345000000000003    0.1865000000000005    0.8553000000000003 # Cs16
-  0.3653000000000001    0.3410000000000000    0.2661000000000000 # O1
-  0.0750000000000000    0.2446000000000004    0.2248000000000003 # O2
-  0.2932999999999998   -0.0213999999999996    0.3979000000000002 # O3
-  0.6355000000000000    0.6671000000000001    0.2355000000000002 # O4
-  0.6828999999999998    1.0614000000000001    0.1026000000000002 # O5
-  0.7930999999999999    1.0245000000000002    0.4191999999999999 # O6
-  0.6347000000000000    0.8410000000000004    0.7338999999999999 # O7
-  0.9249999999999996    0.7446000000000007    0.7752000000000001 # O8
-  0.7067000000000000    0.4786000000000008    0.6021000000000003 # O9
-  0.3645000000000000    0.1671000000000004    0.7645000000000003 # O10
-  0.3171000000000000    0.5614000000000006    0.8974000000000002 # O11
-  0.2069000000000001    0.5245000000000005    0.5808000000000001 # O12
diff --git a/test/functional/python/data/monoclinic/POSCAR-005 b/test/functional/python/data/monoclinic/POSCAR-005
deleted file mode 100644
index cad9d1ab8..000000000
--- a/test/functional/python/data/monoclinic/POSCAR-005
+++ /dev/null
@@ -1,31 +0,0 @@
-$cell vectors
-1.0
- 12.5199941088170252    0.0000000000000000    0.0000000000000000
-  0.0000000000000000    3.8299981978250193    0.0000000000000000
- -2.0057067389242573    0.0000000000000000    6.3612890682370393
- 4 4 16
-Direct
-  0.1971000000000001    0.0076000000000006    0.8135000000000000 # Fe1
-  0.6971000000000001    0.5076000000000006    0.8135000000000000 # Fe2
-  0.8029000000000002    0.0076000000000006    0.1865000000000002 # Fe3
-  0.3028999999999999    0.5075999999999993    0.1865000000000002 # Fe4
-  0.1030999999999999    1.0000000000000000    0.2305000000000004 # Nb1
-  0.6031000000000002    0.5000000000000000    0.2304999999999996 # Nb2
-  0.8969000000000001    0.0000000000000000    0.7694999999999997 # Nb3
-  0.3969000000000001    0.5000000000000000    0.7694999999999997 # Nb4
-  0.2593999999999998    0.9939999999999989    0.1460999999999998 # O1
-  0.3624000000000003    0.0085999999999996    0.7990000000000005 # O2
-  0.0548000000000002    0.0253000000000001    0.8609000000000007 # O3
-  0.1373000000000000    0.9769999999999995    0.5146000000000001 # O4
-  0.7594000000000003    0.4939999999999992    0.1460999999999998 # O5
-  0.8624000000000003    0.5085999999999996    0.7990000000000005 # O6
-  0.5548000000000001    0.5253000000000001    0.8608999999999999 # O7
-  0.6373000000000000    0.4769999999999996    0.5146000000000001 # O8
-  0.7406000000000003    0.9939999999999989    0.8539000000000004 # O9
-  0.6376000000000003    0.0085999999999996    0.2009999999999998 # O10
-  0.9451999999999999    0.0253000000000001    0.1391000000000004 # O11
-  0.8627000000000000    0.9769999999999995    0.4854000000000002 # O12
-  0.2406000000000003    0.4940000000000005    0.8539000000000004 # O13
-  0.1376000000000002    0.5085999999999996    0.2009999999999998 # O14
-  0.4452000000000000    0.5253000000000001    0.1391000000000004 # O15
-  0.3627000000000001    0.4769999999999996    0.4854000000000002 # O16
diff --git a/test/functional/python/data/monoclinic/POSCAR-005-2 b/test/functional/python/data/monoclinic/POSCAR-005-2
deleted file mode 100644
index 33d46fb97..000000000
--- a/test/functional/python/data/monoclinic/POSCAR-005-2
+++ /dev/null
@@ -1,109 +0,0 @@
-$cell vectors
-1.0
- 12.8619939478917384    0.0000000000000000    0.0000000000000000
-  0.0000000000000000   11.2049947275794572    0.0000000000000000
- -2.4344899442270513    0.0000000000000000    7.7684668590611343
- 2 8 28 8 56
-Direct
-  0.0000000000000000    0.0000000000000000    0.0000000000000000 # Ge1
-  0.5000000000000002    0.5000000000000000    0.0000000000000000 # Ge2
-  0.1489999999999999    0.1221000000000001    0.1340000000000001 # Se1
-  0.4532000000000003    0.3793999999999998    0.2029999999999999 # Se2
-  0.6490000000000001    0.6220999999999997    0.1340000000000001 # Se3
- -0.0468000000000000   -0.1206000000000001    0.2029999999999999 # Se4
- -0.1489999999999999    0.1221000000000001   -0.1340000000000001 # Se5
-  0.5467999999999998    0.3793999999999998   -0.2029999999999999 # Se6
-  0.3509999999999999    0.6220999999999997   -0.1340000000000001 # Se7
-  0.0468000000000000   -0.1206000000000001   -0.2029999999999999 # Se8
-  0.4737000000000002    0.0792000000000002    0.1913999999999998 # O1
-  0.1702000000000001    0.4308999999999998    0.0881999999999998 # O2
-  0.2222000000000000    0.7199999999999998    0.1441999999999998 # O3
-  0.3599999999999999    0.5679999999999997    0.4488999999999997 # O4
-  0.0010000000000002    0.2979000000000002    0.3009000000000003 # O5
-  0.3522000000000001   -0.0119999999999999    0.4135000000000003 # O6
-  0.1811000000000000    0.7679999999999999    0.4795000000000001 # O7
-  0.9737000000000001    0.5791999999999997    0.1913999999999998 # O8
-  0.6702000000000000    0.9309000000000002    0.0881999999999998 # O9
-  0.7221999999999998    0.2199999999999998    0.1441999999999998 # O10
-  0.8600000000000000    0.0680000000000002    0.4488999999999997 # O11
-  0.5010000000000000    0.7978999999999996    0.3009000000000003 # O12
-  0.8522000000000004    0.4880000000000001    0.4135000000000003 # O13
-  0.6811000000000004    0.2679999999999998    0.4795000000000001 # O14
-  0.5263000000000002    0.0792000000000002    0.8086000000000001 # O15
-  0.8297999999999999    0.4309000000000002    0.9118000000000002 # O16
-  0.7778000000000003    0.7199999999999998    0.8558000000000002 # O17
-  0.6400000000000001    0.5680000000000002    0.5511000000000003 # O18
-  0.9990000000000006    0.2979000000000002    0.6991000000000004 # O19
-  0.6478000000000000   -0.0119999999999999    0.5864999999999998 # O20
-  0.8189000000000000    0.7679999999999999    0.5205000000000000 # O21
-  0.0263000000000000    0.5792000000000002    0.8086000000000001 # O22
-  0.3298000000000001    0.9309000000000002    0.9118000000000002 # O23
-  0.2777999999999998    0.2199999999999998    0.8558000000000002 # O24
-  0.1399999999999999    0.0680000000000002    0.5511000000000003 # O25
-  0.4990000000000002    0.7978999999999996    0.6991000000000004 # O26
-  0.1477999999999998    0.4880000000000001    0.5864999999999998 # O27
-  0.3188999999999998    0.2679999999999998    0.5205000000000000 # O28
-  0.1470000000000000    0.2782000000000002    0.5812000000000002 # Na1
-  0.1665999999999999    0.5740000000000002    0.3204999999999999 # Na2
-  0.6470000000000001    0.7781999999999997    0.5812000000000002 # Na3
-  0.6666000000000002    0.0740000000000002    0.3204999999999999 # Na4
-  0.8530000000000002    0.2782000000000002    0.4188000000000000 # Na5
-  0.8334000000000003    0.5740000000000002    0.6795000000000002 # Na6
-  0.3530000000000000    0.7781999999999997    0.4188000000000000 # Na7
-  0.3334000000000000    0.0740000000000002    0.6795000000000002 # Na8
-  0.4140000000000002    0.0350000000000000    0.1389999999999998 # H1
-  0.4430000000000001    0.1660000000000002    0.1760000000000001 # H2
-  0.1469999999999999    0.3650000000000001    0.0960000000000003 # H3
-  0.2389999999999999    0.4210000000000000    0.1380000000000002 # H4
-  0.1729999999999999    0.7829999999999996    0.1230000000000000 # H5
-  0.2520000000000002    0.7060000000000001    0.0740000000000001 # H6
-  0.3920000000000001    0.5580000000000002    0.5709999999999998 # H7
-  0.4079999999999999    0.5599999999999999    0.3900000000000001 # H8
-  0.0400000000000001    0.3599999999999999    0.2780000000000001 # H9
-  0.0019999999999999    0.2480000000000002    0.1989999999999998 # H10
-  0.2829999999999999    0.0119999999999999    0.3330000000000000 # H11
-  0.4130000000000002    0.0110000000000002    0.3730000000000002 # H12
-  0.1270000000000001    0.8059999999999998    0.4729999999999999 # H13
-  0.1999999999999998    0.7199999999999998    0.5499999999999998 # H14
-  0.9139999999999999    0.5350000000000000    0.1389999999999998 # H15
-  0.9430000000000005    0.6659999999999998    0.1760000000000001 # H16
-  0.6470000000000001    0.8649999999999997    0.0960000000000003 # H17
-  0.7390000000000002    0.9210000000000000    0.1380000000000002 # H18
-  0.6730000000000002    0.2829999999999998    0.1230000000000000 # H19
-  0.7520000000000001    0.2060000000000000    0.0740000000000001 # H20
-  0.8919999999999999    0.0580000000000002    0.5709999999999998 # H21
-  0.9080000000000003    0.0600000000000000    0.3900000000000001 # H22
-  0.5400000000000004    0.8599999999999999    0.2780000000000001 # H23
-  0.5020000000000002    0.7479999999999998    0.1989999999999998 # H24
-  0.7830000000000001    0.5119999999999999    0.3330000000000000 # H25
-  0.9130000000000005    0.5109999999999998    0.3730000000000002 # H26
-  0.6269999999999999    0.3059999999999998    0.4729999999999999 # H27
-  0.7000000000000000    0.2199999999999998    0.5499999999999998 # H28
-  0.5860000000000003    0.0350000000000000    0.8610000000000002 # H29
-  0.5569999999999999    0.1660000000000002    0.8240000000000001 # H30
-  0.8530000000000002    0.3650000000000001    0.9040000000000006 # H31
-  0.7610000000000002    0.4210000000000000    0.8619999999999999 # H32
-  0.8269999999999998    0.7829999999999996    0.8769999999999999 # H33
-  0.7480000000000000    0.7060000000000001    0.9260000000000002 # H34
-  0.6080000000000001    0.5580000000000002    0.4290000000000002 # H35
-  0.5920000000000002    0.5599999999999999    0.6099999999999999 # H36
-  0.9600000000000000    0.3599999999999999    0.7219999999999998 # H37
-  0.9980000000000002    0.2480000000000002    0.8010000000000002 # H38
-  0.7170000000000002    0.0119999999999999    0.6670000000000001 # H39
-  0.5870000000000001    0.0110000000000002    0.6270000000000006 # H40
-  0.8730000000000001    0.8059999999999998    0.5270000000000002 # H41
-  0.7999999999999998    0.7199999999999998    0.4500000000000002 # H42
-  0.0860000000000001    0.5350000000000000    0.8610000000000002 # H43
-  0.0570000000000001    0.6659999999999998    0.8240000000000001 # H44
-  0.3530000000000001    0.8649999999999997    0.9040000000000006 # H45
-  0.2610000000000000    0.9210000000000000    0.8619999999999999 # H46
-  0.3270000000000000    0.2830000000000002    0.8769999999999999 # H47
-  0.2480000000000001    0.2060000000000000    0.9260000000000002 # H48
-  0.1080000000000002    0.0580000000000002    0.4290000000000002 # H49
-  0.0919999999999999    0.0600000000000000    0.6099999999999999 # H50
-  0.4600000000000002    0.8599999999999999    0.7219999999999998 # H51
-  0.4980000000000004    0.7479999999999998    0.8010000000000002 # H52
-  0.2169999999999999    0.5119999999999999    0.6670000000000001 # H53
-  0.0870000000000002    0.5110000000000002    0.6270000000000006 # H54
-  0.3730000000000002    0.3059999999999998    0.5270000000000002 # H55
-  0.3000000000000000    0.2199999999999998    0.4500000000000002 # H56
diff --git a/test/functional/python/data/monoclinic/POSCAR-006 b/test/functional/python/data/monoclinic/POSCAR-006
deleted file mode 100644
index c61673d33..000000000
--- a/test/functional/python/data/monoclinic/POSCAR-006
+++ /dev/null
@@ -1,59 +0,0 @@
-$cell vectors
-1.0
- 10.9429948508613997    0.0000000000000000    0.0000000000000000
- -0.2213964213055486    6.9674800963360299    0.0000000000000000
-  0.0000000000000000    0.0000000000000000    9.6699954498610730
- 4 12 36
-Direct
-  0.0000000000000000    0.0000000000000000    0.0000000000000000 # Er1
-  0.4799000000000001    0.8628000000000005    0.0000000000000000 # Er2
-  0.4441999999999999    0.4846999999999997    0.4999999999999998 # Er3
-  0.9268999999999997    0.3449000000000003    0.4999999999999998 # Er4
-  0.0856000000000000    0.4889999999999999    0.0000000000000000 # P1
-  0.1758000000000000    0.5030000000000002    0.2820000000000001 # P2
-  0.3651000000000000    0.9960000000000006    0.4999999999999998 # P3
-  0.2342999999999999    0.9050000000000004    0.2368999999999997 # P4
-  0.5719999999999998    0.3509999999999999    0.0000000000000000 # P5
-  0.6999000000000000    0.4379999999999997    0.2557999999999997 # P6
-  0.7449000000000001    0.8490000000000002    0.2150000000000000 # P7
-  0.8319999999999996    0.8590000000000001    0.4999999999999998 # P8
-  0.1758000000000000    0.5030000000000002    0.7180000000000002 # P9
-  0.2342999999999999    0.9050000000000004    0.7630999999999999 # P10
-  0.6999000000000000    0.4379999999999997    0.7441999999999999 # P11
-  0.7449000000000001    0.8490000000000002    0.7850000000000001 # P12
-  0.0539999999999999    0.6850000000000004    0.0000000000000000 # O1
-  0.0199999999999999    0.3110000000000001    0.0000000000000000 # O2
-  0.0620000000000002    0.4100000000000000    0.3330000000000002 # O3
-  0.1670000000000001    0.7230000000000001    0.3079999999999999 # O4
-  0.3059999999999999    0.4580000000000004    0.3330000000000002 # O5
-  0.1859999999999999    0.4580000000000004    0.1220000000000001 # O6
-  0.1489999999999999    0.0270000000000001    0.1539999999999999 # O7
-  0.2569999999999998    0.0170000000000001    0.3679999999999998 # O8
-  0.3389999999999999    0.8490000000000002    0.1600000000000000 # O9
-  0.4449999999999997    0.1570000000000003    0.4999999999999998 # O10
-  0.3999999999999999    0.7980000000000007    0.4999999999999998 # O11
-  0.4689999999999998    0.1809999999999998    0.0000000000000000 # O12
-  0.5039999999999998    0.5550000000000002    0.0000000000000000 # O13
-  0.6469999999999999    0.3189999999999998    0.1309999999999998 # O14
-  0.5800000000000002    0.5139999999999999    0.3210000000000001 # O15
-  0.7900000000000001    0.3160000000000001    0.3239999999999998 # O16
-  0.7760000000000000    0.6240000000000001    0.2050000000000001 # O17
-  0.6320000000000000    0.8980000000000001    0.1519999999999997 # O18
-  0.8499999999999999    0.9520000000000003    0.1510000000000002 # O19
-  0.7429999999999997    0.8599999999999997    0.3760000000000001 # O20
-  0.9339999999999999    0.0270000000000001    0.4999999999999998 # O21
-  0.8999999999999999    0.6630000000000003    0.4999999999999998 # O22
-  0.0620000000000002    0.4100000000000000    0.6669999999999999 # O23
-  0.1670000000000001    0.7230000000000001    0.6920000000000002 # O24
-  0.3059999999999999    0.4580000000000004    0.6669999999999999 # O25
-  0.1859999999999999    0.4580000000000004    0.8780000000000001 # O26
-  0.1489999999999999    0.0270000000000001    0.8459999999999995 # O27
-  0.2569999999999998    0.0170000000000001    0.6320000000000002 # O28
-  0.3389999999999999    0.8490000000000002    0.8400000000000001 # O29
-  0.6469999999999999    0.3189999999999998    0.8690000000000002 # O30
-  0.5800000000000002    0.5139999999999999    0.6789999999999999 # O31
-  0.7900000000000001    0.3160000000000001    0.6760000000000003 # O32
-  0.7760000000000000    0.6240000000000001    0.7950000000000000 # O33
-  0.6320000000000000    0.8980000000000001    0.8479999999999999 # O34
-  0.8499999999999999    0.9520000000000003    0.8489999999999998 # O35
-  0.7429999999999997    0.8599999999999997    0.6240000000000000 # O36
diff --git a/test/functional/python/data/monoclinic/POSCAR-006-2 b/test/functional/python/data/monoclinic/POSCAR-006-2
deleted file mode 100644
index 9b42ee40b..000000000
--- a/test/functional/python/data/monoclinic/POSCAR-006-2
+++ /dev/null
@@ -1,20 +0,0 @@
-$cell vectors
-1.0
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-  0.0000000000000000    3.2087984901255653    0.0000000000000000
- -2.1919524756195758    0.0000000000000000    6.1584385797973074
- 8 5
-Direct
-  0.0000000000000000    0.0000000000000000    0.0000000000000000 # Mo1
-  0.7805999999999996    0.0000000000000000    0.2389999999999996 # Mo2
-  0.2468000000000000    0.0000000000000000    0.7931000000000002 # Mo3
-  0.3060999999999997    0.0000000000000000    0.3569000000000003 # Mo4
-  0.5705999999999998    0.0000000000000000    0.7939000000000001 # Mo5
-  0.0529000000000002    0.5000000000000008    0.3937000000000003 # Mo6
-  0.7805000000000000    0.5000000000000008    0.6113000000000000 # Mo7
-  0.4976999999999995    0.4999999999999992    0.1232000000000000 # Mo8
-  0.5831000000000000    0.0000000000000000    0.4300999999999999 # P1
-  0.9855999999999998    0.0000000000000000    0.6235999999999996 # P2
-  0.2090000000000003    0.4999999999999992    0.0659000000000003 # P3
-  0.3715999999999997    0.5000000000000008    0.6552999999999999 # P4
-  0.7857999999999997    0.5000000000000008    0.9812999999999997 # P5
diff --git a/test/functional/python/data/monoclinic/POSCAR-007 b/test/functional/python/data/monoclinic/POSCAR-007
deleted file mode 100644
index 407da35d8..000000000
--- a/test/functional/python/data/monoclinic/POSCAR-007
+++ /dev/null
@@ -1,43 +0,0 @@
-$cell vectors
-1.0
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- -3.4507059968801284    0.0000000000000000    5.8698437366030412
- 12 24
-Direct
-  0.0000000000000003    0.9879999999999998    0.4999999999999999 # Ge1
-  0.2513000000000007    0.7375000000000000    0.5020000000000001 # Ge2
-  0.4957000000000000    0.5131000000000000    0.9982999999999999 # Ge3
-  0.7435999999999999    0.7624000000000001    0.0001000000000001 # Ge4
-  0.1359000000000001    0.8749000000000000    0.2483999999999996 # Ge5
-  0.6391999999999999    0.6248000000000000    0.7509000000000001 # Ge6
-  0.0000000000000000    0.0120000000000001    0.0000000000000000 # Ge7
-  0.2513000000000003    0.2624999999999997    0.0020000000000001 # Ge8
-  0.4957000000000005    0.4869000000000001    0.4983000000000000 # Ge9
-  0.7436000000000000    0.2375999999999999    0.5001000000000000 # Ge10
-  0.1358999999999997    0.1250999999999999    0.7483999999999995 # Ge11
-  0.6392000000000002    0.3752000000000000    0.2509000000000000 # Ge12
-  0.2869999999999998    0.9503999999999999    0.1540000000000000 # S1
-  0.1530000000000003    0.8975999999999998    0.5689999999999998 # S2
-  0.3770000000000000    0.7989999999999998    0.3469999999999996 # S3
-  0.8830000000000000    0.6979000000000000    0.8430000000000002 # S4
-  0.7810000000000001    0.5518999999999999    0.6359999999999996 # S5
-  0.7639999999999999    0.9995000000000001    0.1270000000000004 # S6
-  0.8320000000000005    0.8517000000000001    0.9210000000000004 # S7
-  0.3800000000000004    0.7536000000000002    0.8650000000000001 # S8
-  0.8730000000000001    0.7460000000000002    0.3650000000000000 # S9
-  0.3040000000000002    0.6441000000000000    0.4330000000000002 # S10
-  0.6110000000000001    0.6055999999999999    0.0540000000000002 # S11
-  0.2620000000000001    0.5075000000000000    0.1239999999999997 # S12
-  0.2870000000000001    0.0495999999999999    0.6540000000000000 # S13
-  0.1529999999999999    0.1023999999999999    0.0689999999999999 # S14
-  0.3770000000000003    0.2009999999999996    0.8469999999999995 # S15
-  0.8829999999999997    0.3021000000000000    0.3430000000000002 # S16
-  0.7810000000000001    0.4481000000000002    0.1360000000000005 # S17
-  0.7640000000000003    0.0005000000000001    0.6270000000000003 # S18
-  0.8320000000000001    0.1482999999999998    0.4210000000000003 # S19
-  0.3800000000000000    0.2463999999999996    0.3650000000000000 # S20
-  0.8730000000000004    0.2539999999999998    0.8650000000000001 # S21
-  0.3040000000000005    0.3558999999999996    0.9330000000000002 # S22
-  0.6110000000000007    0.3944000000000002    0.5540000000000003 # S23
-  0.2619999999999996    0.4924999999999999    0.6239999999999996 # S24
diff --git a/test/functional/python/data/monoclinic/POSCAR-007-2 b/test/functional/python/data/monoclinic/POSCAR-007-2
deleted file mode 100644
index fa1a09564..000000000
--- a/test/functional/python/data/monoclinic/POSCAR-007-2
+++ /dev/null
@@ -1,107 +0,0 @@
-$cell vectors
-1.0
- 16.4529922581762413    0.0000000000000000    0.0000000000000000
-  0.0000000000000000    5.4049974567217269    0.0000000000000000
- -2.0448445973693867    0.0000000000000000   12.9252406328975358
- 20 60 20
-Direct
-  0.5000000000000001    0.8117000000000009    0.5000000000000002 # P1
-  0.5923999999999999    0.1525999999999998    0.3871000000000003 # P2
-  0.6974000000000000    0.8092000000000000    0.2959000000000001 # P3
-  0.8091000000000000    0.1719000000000005    0.2179000000000001 # P4
-  0.9080999999999998    0.8398000000000007    0.1149999999999998 # P5
-  0.0732999999999999    0.1580999999999998    0.4086000000000000 # P6
-  0.1743000000000002    0.8247000000000000    0.3101999999999999 # P7
-  0.2865999999999999    0.1884000000000005    0.2316000000000000 # P8
-  0.3898000000000001    0.8475000000000005    0.1381000000000000 # P9
-  0.4815999999999999    0.1899000000000002    0.0219000000000000 # P10
-  0.0000000000000000    0.1883000000000002    0.0000000000000000 # P11
-  0.0924000000000002    0.8474000000000000    0.8871000000000000 # P12
-  0.1974000000000000    0.1907999999999999    0.7959000000000004 # P13
-  0.3090999999999999    0.8281000000000005    0.7178999999999999 # P14
-  0.4081000000000001    0.1602000000000003    0.6150000000000000 # P15
-  0.5732999999999999    0.8419000000000000    0.9086000000000002 # P16
-  0.6742999999999999    0.1753000000000000    0.8102000000000001 # P17
-  0.7866000000000000    0.8116000000000004    0.7316000000000003 # P18
-  0.8897999999999998    0.1525000000000005    0.6380999999999998 # P19
-  0.9815999999999999    0.8100999999999999    0.5219000000000001 # P20
-  0.5376000000000001    0.9559000000000005    0.4057999999999998 # O1
-  0.6419999999999997    0.0513999999999999    0.2993999999999998 # O2
-  0.7772000000000002    0.9187999999999998    0.2546000000000002 # O3
-  0.8947999999999998    0.0786000000000000    0.1861000000000000 # O4
-  0.4788999999999999    0.0544000000000002    0.5552000000000002 # O5
-  0.0903999999999999    0.9228000000000004    0.3418999999999999 # O6
-  0.2086000000000001    0.0842000000000003    0.2705000000000000 # O7
-  0.3433000000000002    0.9473000000000000    0.2284000000000000 # O8
-  0.4445999999999999    0.0822000000000002    0.1207999999999999 # O9
-  0.0024000000000002    0.0648999999999997    0.4676999999999999 # O10
-  0.4243999999999999    0.6757000000000002    0.4579999999999998 # O11
-  0.5665000000000001    0.6880000000000003    0.5713000000000001 # O12
-  0.5400000000000000    0.3553999999999999    0.3366000000000002 # O13
-  0.6516999999999999    0.2026999999999997    0.4834000000000000 # O14
-  0.6537999999999999    0.6428999999999998    0.2132999999999998 # O15
-  0.7226999999999998    0.7169000000000006    0.4033000000000001 # O16
-  0.7527000000000001    0.2455000000000001    0.1238000000000001 # O17
-  0.8294000000000001    0.3495000000000006    0.3014000000000000 # O18
-  0.8332999999999998    0.7832999999999999    0.0433000000000001 # O19
-  0.9455999999999999    0.6418000000000004    0.1833999999999999 # O20
-  0.0368000000000001    0.3559000000000004    0.3366000000000002 # O21
-  0.1507000000000000    0.2112000000000000    0.4845000000000001 # O22
-  0.1523999999999999    0.6592000000000002    0.2176000000000000 # O23
-  0.2277000000000001    0.7359000000000003    0.4054000000000000 # O24
-  0.2594000000000000    0.2757000000000004    0.1244000000000000 # O25
-  0.3276999999999999    0.3601000000000004    0.3072000000000000 # O26
-  0.3298000000000001    0.7979000000000002    0.0439000000000000 # O27
-  0.4455999999999999    0.6511000000000002    0.1853000000000000 # O28
-  0.4185000000000000    0.3264000000000002    0.9509999999999997 # O29
-  0.5574999999999998    0.3242999999999998    0.0794999999999999 # O30
-  0.0376000000000000    0.0441000000000004    0.9058000000000000 # O31
-  0.1419999999999998    0.9486000000000000    0.7994000000000001 # O32
-  0.2772000000000001    0.0812000000000001    0.7545999999999999 # O33
-  0.3948000000000001    0.9213999999999999    0.6861000000000002 # O34
-  0.9789000000000000    0.9456000000000007    0.0552000000000000 # O35
-  0.5903999999999999    0.0772000000000007    0.8419000000000001 # O36
-  0.7086000000000001    0.9158000000000006    0.7705000000000002 # O37
-  0.8432999999999998    0.0527000000000000    0.7283999999999998 # O38
-  0.9445999999999999    0.9177999999999997    0.6208000000000000 # O39
-  0.5024000000000000    0.9351000000000003    0.9677000000000002 # O40
-  0.9243999999999999    0.3243000000000007    0.9580000000000001 # O41
-  0.0665000000000000    0.3119999999999997    0.0712999999999999 # O42
-  0.0400000000000000    0.6446000000000001    0.8365999999999999 # O43
-  0.1517000000000001    0.7973000000000002    0.9834000000000002 # O44
-  0.1538000000000000    0.3571000000000002    0.7133000000000000 # O45
-  0.2227000000000000    0.2831000000000004    0.9033000000000001 # O46
-  0.2526999999999999    0.7544999999999999    0.6237999999999999 # O47
-  0.3294000000000000    0.6505000000000004    0.8014000000000001 # O48
-  0.3332999999999998    0.2167000000000000    0.5432999999999999 # O49
-  0.4455999999999998    0.3582000000000005    0.6834000000000002 # O50
-  0.5368000000000001    0.6441000000000004    0.8365999999999999 # O51
-  0.6506999999999999    0.7887999999999999    0.9844999999999999 # O52
-  0.6524000000000000    0.3407999999999998    0.7176000000000002 # O53
-  0.7277000000000001    0.2641000000000006    0.9053999999999999 # O54
-  0.7594000000000000    0.7243000000000006    0.6244000000000000 # O55
-  0.8276999999999999    0.6399000000000006    0.8071999999999999 # O56
-  0.8297999999999999    0.2020999999999999    0.5439000000000003 # O57
-  0.9456000000000001    0.3488999999999998    0.6853000000000001 # O58
-  0.9184999999999998    0.6735999999999998    0.4510000000000001 # O59
-  0.0575000000000001    0.6757000000000002    0.5795000000000001 # O60
-  0.3173999999999997    0.5069999999999996    0.4469000000000000 # Li1
-  0.4339000000000000    0.5199999999999999    0.3236000000000002 # Li2
-  0.5496999999999997    0.4930000000000003    0.2016000000000001 # Li3
-  0.6651000000000000    0.4930000000000003    0.0826999999999999 # Li4
-  0.7428999999999999    0.0069999999999996    0.0134000000000002 # Li5
-  0.8184000000000002    0.4800000000000002    0.4438000000000001 # Li6
-  0.9332000000000000    0.5220000000000000    0.3227000000000001 # Li7
-  0.0505999999999999    0.4620000000000004    0.2034000000000001 # Li8
-  0.1678999999999999    0.5250000000000002    0.0813000000000000 # Li9
-  0.2459999999999999    0.0396999999999998    0.0081000000000000 # Li10
-  0.8174000000000001    0.4930000000000003    0.9469000000000001 # Li11
-  0.9339000000000001    0.4800000000000002    0.8235999999999999 # Li12
-  0.0497000000000001    0.5070000000000007    0.7015999999999999 # Li13
-  0.1651000000000000    0.5070000000000007    0.5827000000000001 # Li14
-  0.2429000000000002    0.9930000000000003    0.5134000000000000 # Li15
-  0.3184000000000001    0.5200000000000008    0.9437999999999999 # Li16
-  0.4331999999999999    0.4780000000000000    0.8226999999999999 # Li17
-  0.5506000000000000    0.5380000000000005    0.7034000000000000 # Li18
-  0.6679000000000000    0.4750000000000007    0.5813000000000003 # Li19
-  0.7459999999999999    0.9603000000000002    0.5081000000000001 # Li20
diff --git a/test/functional/python/data/monoclinic/POSCAR-008 b/test/functional/python/data/monoclinic/POSCAR-008
deleted file mode 100644
index bb59c01a4..000000000
--- a/test/functional/python/data/monoclinic/POSCAR-008
+++ /dev/null
@@ -1,117 +0,0 @@
-$cell vectors
-1.0
- 16.6499921654795102    0.0000000000000000    0.0000000000000000
- -2.3753536987087220   10.6441730008861644    0.0000000000000000
-  0.0000000000000000    0.0000000000000000   14.0819933738307803
- 36 14 60
-Direct
-  0.1170000000000001    0.4740000000000000    0.0000000000000000 # La1
-  0.8820000000000002    0.5270000000000000    0.0000000000000000 # La2
-  0.2309999999999999    0.1709999999999998    0.0000000000000000 # La3
-  0.7720000000000000    0.8299999999999994    0.0000000000000000 # La4
-  0.4760000000000001    0.1349999999999998    0.0000000000000000 # La5
-  0.5350000000000001    0.8489999999999993    0.0000000000000000 # La6
-  0.0320000000000000    0.7669999999999996    0.2010000000000001 # La7
-  0.9730000000000001    0.2270000000000001    0.2000000000000000 # La8
-  0.3229999999999998    0.8809999999999993    0.2039999999999998 # La9
-  0.6790000000000000    0.1170000000000000    0.2039999999999998 # La10
-  0.3209999999999998    0.4789999999999999    0.2060000000000000 # La11
-  0.6520000000000002    0.5349999999999997    0.1849999999999998 # La12
-  0.6169999999999999    0.4740000000000000    0.4999999999999999 # La13
-  0.3820000000000003    0.5270000000000000    0.4999999999999999 # La14
-  0.7310000000000000    0.1709999999999998    0.4999999999999999 # La15
-  0.2720000000000000    0.8299999999999994    0.4999999999999999 # La16
-  0.9760000000000000    0.1350000000000003    0.4999999999999999 # La17
-  0.0350000000000003    0.8489999999999993    0.4999999999999999 # La18
-  0.5320000000000001    0.7670000000000001    0.7010000000000000 # La19
-  0.4729999999999999    0.2270000000000001    0.7000000000000001 # La20
-  0.8230000000000002    0.8809999999999998    0.7039999999999997 # La21
-  0.1790000000000002    0.1170000000000000    0.7039999999999997 # La22
-  0.8210000000000001    0.4789999999999999    0.7060000000000000 # La23
-  0.1520000000000000    0.5349999999999997    0.6849999999999998 # La24
-  0.0320000000000000    0.7670000000000001    0.7989999999999999 # La25
-  0.9730000000000001    0.2270000000000001    0.7999999999999998 # La26
-  0.3230000000000000    0.8809999999999998    0.7960000000000002 # La27
-  0.6790000000000000    0.1170000000000000    0.7960000000000002 # La28
-  0.3210000000000002    0.4789999999999999    0.7939999999999999 # La29
-  0.6520000000000002    0.5349999999999997    0.8149999999999997 # La30
-  0.5320000000000001    0.7669999999999996    0.2989999999999999 # La31
-  0.4729999999999999    0.2270000000000001    0.2999999999999999 # La32
-  0.8230000000000001    0.8809999999999993    0.2960000000000002 # La33
-  0.1790000000000002    0.1170000000000000    0.2960000000000002 # La34
-  0.8210000000000001    0.4789999999999999    0.2940000000000000 # La35
-  0.1520000000000000    0.5349999999999997    0.3150000000000002 # La36
-  0.1809999999999999    0.8179999999999996    0.0000000000000000 # Mn1
-  0.8129999999999998    0.1859999999999998    0.0000000000000000 # Mn2
-  0.3250000000000000    0.6760000000000002    0.0000000000000000 # Mn3
-  0.6649999999999999    0.3349999999999997    0.0000000000000000 # Mn4
-  0.5420000000000000    0.5989999999999996    0.0000000000000000 # Mn5
-  0.4729999999999999    0.4599999999999999    0.0690000000000000 # Mn6
-  0.6810000000000003    0.8179999999999996    0.4999999999999999 # Mn7
-  0.3130000000000000    0.1859999999999998    0.4999999999999999 # Mn8
-  0.8250000000000000    0.6760000000000002    0.4999999999999999 # Mn9
-  0.1650000000000001    0.3349999999999997    0.4999999999999999 # Mn10
-  0.0419999999999999    0.5989999999999996    0.4999999999999999 # Mn11
-  0.9730000000000000    0.4599999999999999    0.5690000000000000 # Mn12
-  0.4729999999999999    0.4599999999999999    0.9309999999999999 # Mn13
-  0.9730000000000000    0.4599999999999999    0.4310000000000000 # Mn14
-  0.0420000000000000    0.7059999999999994    0.0000000000000000 # S1
-  0.9670000000000001    0.3069999999999998    0.0000000000000000 # S2
-  0.3179999999999999    0.4380000000000001    0.0000000000000000 # S3
-  0.7140000000000000    0.5559999999999998    0.0000000000000000 # S4
-  0.3559999999999999    0.9119999999999997    0.0000000000000000 # S5
-  0.6619999999999999    0.0769999999999999    0.0000000000000000 # S6
-  0.1720000000000000    0.9699999999999995    0.1289999999999999 # S7
-  0.8330000000000000    0.0420000000000001    0.1340000000000001 # S8
-  0.2129999999999999    0.6649999999999997    0.1289999999999999 # S9
-  0.7810000000000000    0.3589999999999996    0.1349999999999998 # S10
-  0.4260000000000001    0.7149999999999999    0.1310000000000000 # S11
-  0.5600000000000001    0.3210000000000000    0.1229999999999999 # S12
-  0.1480000000000001    0.2959999999999999    0.1460000000000001 # S13
-  0.8500000000000000    0.7029999999999997    0.1500000000000000 # S14
-  0.3460000000000001    0.1870000000000000    0.1570000000000001 # S15
-  0.6450000000000001    0.7869999999999999    0.1409999999999998 # S16
-  0.4999999999999999    0.0040000000000001    0.2029999999999998 # S17
-  0.0060000000000000    0.5069999999999998    0.2000000000000000 # S18
-  0.5419999999999999    0.7060000000000000    0.4999999999999999 # S19
-  0.4670000000000002    0.3069999999999998    0.4999999999999999 # S20
-  0.8180000000000001    0.4380000000000001    0.4999999999999999 # S21
-  0.2140000000000001    0.5559999999999998    0.4999999999999999 # S22
-  0.8560000000000000    0.9119999999999997    0.4999999999999999 # S23
-  0.1619999999999999    0.0769999999999999    0.4999999999999999 # S24
-  0.6719999999999999    0.9699999999999999    0.6289999999999999 # S25
-  0.3329999999999999    0.0420000000000001    0.6340000000000002 # S26
-  0.7130000000000001    0.6649999999999997    0.6289999999999999 # S27
-  0.2810000000000002    0.3590000000000001    0.6350000000000002 # S28
-  0.9260000000000000    0.7149999999999999    0.6309999999999999 # S29
-  0.0600000000000000    0.3210000000000000    0.6229999999999998 # S30
-  0.6480000000000000    0.2959999999999999    0.6460000000000000 # S31
-  0.3500000000000002    0.7029999999999997    0.6499999999999999 # S32
-  0.8460000000000000    0.1870000000000000    0.6569999999999999 # S33
-  0.1450000000000002    0.7869999999999999    0.6409999999999998 # S34
-  0.0000000000000001    0.0040000000000001    0.7029999999999996 # S35
-  0.5060000000000001    0.5069999999999998    0.7000000000000001 # S36
-  0.1720000000000000    0.9699999999999999    0.8710000000000000 # S37
-  0.8330000000000000    0.0420000000000001    0.8660000000000001 # S38
-  0.2130000000000002    0.6650000000000000    0.8710000000000000 # S39
-  0.7810000000000001    0.3590000000000001    0.8649999999999998 # S40
-  0.4260000000000001    0.7149999999999999    0.8690000000000000 # S41
-  0.5600000000000001    0.3210000000000000    0.8770000000000000 # S42
-  0.1480000000000001    0.2959999999999999    0.8539999999999999 # S43
-  0.8500000000000000    0.7029999999999997    0.8500000000000000 # S44
-  0.3460000000000001    0.1870000000000000    0.8430000000000000 # S45
-  0.6450000000000001    0.7869999999999999    0.8589999999999998 # S46
-  0.4999999999999999    0.0040000000000001    0.7969999999999998 # S47
-  0.0060000000000000    0.5069999999999998    0.7999999999999998 # S48
-  0.6719999999999998    0.9699999999999995    0.3710000000000001 # S49
-  0.3329999999999999    0.0420000000000001    0.3659999999999999 # S50
-  0.7130000000000001    0.6649999999999997    0.3710000000000001 # S51
-  0.2810000000000002    0.3590000000000001    0.3650000000000002 # S52
-  0.9260000000000000    0.7149999999999999    0.3689999999999999 # S53
-  0.0600000000000000    0.3210000000000000    0.3770000000000001 # S54
-  0.6480000000000000    0.2959999999999999    0.3539999999999998 # S55
-  0.3500000000000002    0.7029999999999997    0.3500000000000000 # S56
-  0.8460000000000000    0.1870000000000000    0.3430000000000000 # S57
-  0.1449999999999999    0.7869999999999999    0.3589999999999998 # S58
-  0.0000000000000001    0.0040000000000001    0.2969999999999998 # S59
-  0.5060000000000001    0.5069999999999998    0.2999999999999999 # S60
diff --git a/test/functional/python/data/monoclinic/POSCAR-008-2 b/test/functional/python/data/monoclinic/POSCAR-008-2
deleted file mode 100644
index 3bf021001..000000000
--- a/test/functional/python/data/monoclinic/POSCAR-008-2
+++ /dev/null
@@ -1,231 +0,0 @@
-$cell vectors
-1.0
- 14.0879933710075278    0.0000000000000000    0.0000000000000000
-  0.0000000000000000    8.1377961708251743    0.0000000000000000
- -9.3329661406760032    0.0000000000000053   26.6955687404802120
- 48 16 160
-Direct
-  0.0039000000000006    0.0000000000000000    0.9990000000000003 # Er1
-  0.2451000000000003    0.2404999999999998    0.9980000000000001 # Er2
-  0.3961000000000002   -0.0000000000000001    0.1179999999999999 # Er3
-  0.1584000000000000    0.2373000000000000    0.1187999999999999 # Er4
-  0.1602000000000002   -0.0000000000000002    0.2490999999999999 # Er5
-  0.4095000000000002    0.2603000000000003    0.2488000000000002 # Er6
-  0.9084000000000000   -0.0000000000000002    0.3689000000000001 # Er7
-  0.1518000000000002    0.2412999999999998    0.3668000000000001 # Er8
-  0.6498000000000003   -0.0000000000000003    0.4984000000000002 # Er9
-  0.4112000000000002    0.2374999999999996    0.4968000000000002 # Er10
-  0.4179000000000002   -0.0000000000000004    0.6191000000000002 # Er11
-  0.1500000000000000    0.2580999999999998    0.6188000000000000 # Er12
-  0.1634000000000002   -0.0000000000000005    0.7483000000000001 # Er13
-  0.4051000000000002    0.2405999999999995    0.7486000000000003 # Er14
-  0.5712999999999999    0.0000000000000001    0.8680000000000000 # Er15
-  0.3319000000000001    0.2396999999999996    0.8681999999999999 # Er16
-  0.5039000000000002    0.5000000000000000    0.9990000000000003 # Er17
-  0.7451000000000001    0.7404999999999998    0.9980000000000003 # Er18
-  0.8961000000000000    0.4999999999999999    0.1179999999999999 # Er19
-  0.6583999999999999    0.7373000000000000    0.1187999999999999 # Er20
-  0.6601999999999999    0.4999999999999998    0.2490999999999999 # Er21
-  0.9095000000000002    0.7603000000000003    0.2488000000000000 # Er22
-  0.4083999999999998    0.4999999999999998    0.3689000000000001 # Er23
-  0.6518000000000002    0.7412999999999998    0.3668000000000003 # Er24
-  0.1498000000000001    0.4999999999999997    0.4984000000000002 # Er25
-  0.9112000000000000    0.7375000000000003    0.4968000000000002 # Er26
-  0.9179000000000000    0.4999999999999996    0.6191000000000002 # Er27
-  0.6500000000000001    0.7580999999999998    0.6188000000000000 # Er28
-  0.6634000000000000    0.5000000000000002    0.7483000000000001 # Er29
-  0.9051000000000000    0.7406000000000001    0.7486000000000003 # Er30
-  0.0713000000000001    0.5000000000000001    0.8680000000000000 # Er31
-  0.8319000000000000    0.7396999999999997    0.8681999999999999 # Er32
-  0.2451000000000003    0.7595000000000002    0.9980000000000001 # Er33
-  0.1584000000000000    0.7626999999999999    0.1187999999999999 # Er34
-  0.4095000000000002    0.7397000000000001    0.2488000000000002 # Er35
-  0.1518000000000002    0.7587000000000003    0.3668000000000001 # Er36
-  0.4112000000000002    0.7625000000000004    0.4968000000000002 # Er37
-  0.1500000000000000    0.7418999999999999    0.6188000000000000 # Er38
-  0.4051000000000002    0.7594000000000001    0.7486000000000003 # Er39
-  0.3319000000000001    0.7602999999999999    0.8681999999999999 # Er40
-  0.7451000000000001    0.2594999999999995    0.9980000000000003 # Er41
-  0.6583999999999999    0.2626999999999998    0.1187999999999999 # Er42
-  0.9094999999999999    0.2397000000000000    0.2488000000000002 # Er43
-  0.6518000000000002    0.2587000000000004    0.3668000000000003 # Er44
-  0.9112000000000000    0.2624999999999997    0.4968000000000002 # Er45
-  0.6500000000000001    0.2419000000000000    0.6188000000000000 # Er46
-  0.9051000000000000    0.2594000000000001    0.7486000000000003 # Er47
-  0.8319000000000000    0.2602999999999999    0.8681999999999999 # Er48
-  0.4840000000000002    0.0000000000000000    0.9920000000000002 # K1
-  0.9160000000000000   -0.0000000000000001    0.1259999999999999 # K2
-  0.6550000000000001   -0.0000000000000002    0.2440000000000000 # K3
-  0.4090000000000000   -0.0000000000000002    0.3700000000000002 # K4
-  0.1550000000000002   -0.0000000000000003    0.4930000000000000 # K5
-  0.9030000000000000   -0.0000000000000004    0.6129999999999999 # K6
-  0.6620000000000001   -0.0000000000000005    0.7490000000000001 # K7
-  0.0720000000000001    0.0000000000000001    0.8690000000000001 # K8
-  0.9840000000000000    0.5000000000000000    0.9920000000000002 # K9
-  0.4159999999999998    0.4999999999999999    0.1259999999999999 # K10
-  0.1550000000000000    0.4999999999999998    0.2440000000000000 # K11
-  0.9089999999999999    0.4999999999999998    0.3700000000000002 # K12
-  0.6550000000000000    0.4999999999999997    0.4930000000000000 # K13
-  0.4029999999999999    0.4999999999999996    0.6129999999999999 # K14
-  0.1619999999999999    0.5000000000000002    0.7490000000000001 # K15
-  0.5720000000000002    0.5000000000000001    0.8690000000000001 # K16
-  0.1090000000000000    0.1540000000000003    0.1820000000000000 # F1
-  0.2750000000000001    0.3399999999999999    0.1850000000000001 # F2
-  0.4379999999999999    0.1660000000000002    0.1830000000000001 # F3
-  0.1260000000000001    0.3380000000000000    0.4320000000000001 # F4
-  0.2860000000000001    0.1679999999999997    0.4310000000000002 # F5
-  0.4600000000000001    0.3220000000000002    0.4340000000000001 # F6
-  0.1000000000000003    0.1609999999999998    0.6810000000000002 # F7
-  0.2719999999999999    0.3299999999999999    0.6840000000000002 # F8
-  0.4370000000000001    0.1670000000000000    0.6810000000000002 # F9
-  0.1290000000000002    0.3329999999999995    0.9350000000000001 # F10
-  0.2970000000000002    0.1760000000000000    0.9360000000000003 # F11
-  0.4620000000000002    0.3240000000000001    0.9340000000000003 # F12
-  0.6949999999999998   -0.0000000000000004    0.5860000000000001 # F13
-  0.4710000000000002    0.2290000000000001    0.5850000000000001 # F14
-  0.2520000000000000   -0.0000000000000005    0.8369999999999999 # F15
-  0.4560000000000002    0.2219999999999995    0.8330000000000001 # F16
-  0.3730000000000000   -0.0000000000000003    0.5380000000000001 # F17
-  0.0870000000000001    0.2789999999999997    0.5340000000000003 # F18
-  0.4960000000000000   -0.0000000000000005    0.7779999999999999 # F19
-  0.2750000000000005    0.2179999999999996    0.7790000000000004 # F20
-  0.3470000000000001    0.0000000000000000    0.0340000000000001 # F21
-  0.1010000000000001    0.2270000000000002    0.0280000000000001 # F22
-  0.0629999999999999   -0.0000000000000001    0.0810000000000000 # F23
-  0.2989999999999999    0.2300000000000000    0.0870000000000001 # F24
-  0.8539999999999996   -0.0000000000000002    0.2809999999999999 # F25
-  0.0859999999999999    0.2129999999999998    0.2780000000000000 # F26
-  0.7209999999999999    0.0000000000000000    0.0210000000000001 # F27
-  0.3940000000000000    0.3410000000000001    0.0190000000000002 # F28
-  0.6660000000000000   -0.0000000000000001    0.1020000000000001 # F29
-  0.0079999999999999    0.3309999999999998    0.0980000000000000 # F30
-  0.2609999999999999   -0.0000000000000001    0.1439999999999999 # F31
-  0.9659999999999997   -0.0000000000000001    0.2189999999999998 # F32
-  0.4680000000000000   -0.0000000000000002    0.2670000000000000 # F33
-  0.2670000000000001    0.1660000000000001    0.2589999999999999 # F34
-  0.6300000000000000   -0.0000000000000002    0.3590000000000002 # F35
-  0.2910000000000000    0.3119999999999998    0.3550000000000001 # F36
-  0.4690000000000001   -0.0000000000000003    0.4800000000000000 # F37
-  0.1250000000000002   -0.0000000000000004    0.5960000000000001 # F38
-  0.2730000000000000    0.1689999999999998    0.5970000000000001 # F39
-  0.9569999999999999   -0.0000000000000003    0.5250000000000001 # F40
-  0.2890000000000000    0.3499999999999999    0.5180000000000001 # F41
-  0.8150000000000002    0.0000000000000001    0.8480000000000002 # F42
-  0.1670000000000000    0.3289999999999996    0.8630000000000000 # F43
-  0.4210000000000002    0.0000000000000001    0.8950000000000001 # F44
-  0.8900000000000002   -0.0000000000000005    0.7680000000000001 # F45
-  0.0660000000000004    0.1619999999999998    0.7560000000000001 # F46
-  0.5680000000000002   -0.0000000000000004    0.6390000000000001 # F47
-  0.2059999999999999   -0.0000000000000002    0.3439999999999999 # F48
-  0.4780000000000000    0.2749999999999998    0.3420000000000001 # F49
-  0.0940000000000000   -0.0000000000000003    0.4020000000000002 # F50
-  0.1330000000000001    0.0000000000000000    0.9760000000000000 # F51
-  0.3119999999999998   -0.0000000000000005    0.7260000000000000 # F52
-  0.6090000000000002    0.6540000000000001    0.1820000000000000 # F53
-  0.7750000000000001    0.8400000000000004    0.1850000000000001 # F54
-  0.9379999999999999    0.6660000000000001    0.1829999999999998 # F55
-  0.6260000000000001    0.8379999999999999    0.4320000000000002 # F56
-  0.7860000000000000    0.6680000000000004    0.4310000000000004 # F57
-  0.9600000000000000    0.8220000000000001    0.4340000000000001 # F58
-  0.6000000000000001    0.6609999999999996    0.6810000000000002 # F59
-  0.7720000000000001    0.8299999999999998    0.6840000000000002 # F60
-  0.9370000000000002    0.6670000000000000    0.6810000000000002 # F61
-  0.6290000000000000    0.8329999999999996    0.9350000000000002 # F62
-  0.7969999999999999    0.6760000000000000    0.9360000000000003 # F63
-  0.9620000000000001    0.8240000000000001    0.9340000000000003 # F64
-  0.1950000000000000    0.4999999999999996    0.5859999999999999 # F65
-  0.9709999999999999    0.7290000000000002    0.5850000000000001 # F66
-  0.7520000000000002    0.5000000000000001    0.8369999999999999 # F67
-  0.9560000000000000    0.7219999999999995    0.8330000000000001 # F68
-  0.8730000000000001    0.4999999999999997    0.5380000000000001 # F69
-  0.5870000000000003    0.7790000000000004    0.5340000000000003 # F70
-  0.9960000000000002    0.5000000000000001    0.7779999999999999 # F71
-  0.7750000000000001    0.7180000000000002    0.7790000000000004 # F72
-  0.8470000000000001    0.5000000000000000    0.0340000000000003 # F73
-  0.6010000000000002    0.7270000000000002    0.0280000000000001 # F74
-  0.5630000000000002    0.4999999999999999    0.0810000000000000 # F75
-  0.7989999999999999    0.7300000000000000    0.0870000000000003 # F76
-  0.3540000000000003    0.4999999999999998    0.2810000000000003 # F77
-  0.5860000000000000    0.7129999999999997    0.2780000000000004 # F78
-  0.2209999999999999    0.5000000000000000    0.0209999999999999 # F79
-  0.8940000000000002    0.8410000000000002    0.0190000000000002 # F80
-  0.1660000000000002    0.4999999999999999    0.1020000000000001 # F81
-  0.5080000000000001    0.8309999999999996    0.0980000000000000 # F82
-  0.7610000000000001    0.4999999999999999    0.1439999999999999 # F83
-  0.4659999999999998    0.4999999999999998    0.2190000000000002 # F84
-  0.9680000000000001    0.4999999999999998    0.2670000000000000 # F85
-  0.7670000000000000    0.6660000000000000    0.2589999999999999 # F86
-  0.1300000000000001    0.4999999999999998    0.3590000000000000 # F87
-  0.7909999999999999    0.8119999999999998    0.3550000000000003 # F88
-  0.9690000000000002    0.4999999999999997    0.4800000000000000 # F89
-  0.6250000000000000    0.4999999999999996    0.5960000000000001 # F90
-  0.7730000000000001    0.6689999999999997    0.5970000000000001 # F91
-  0.4569999999999999    0.4999999999999997    0.5250000000000001 # F92
-  0.7890000000000001    0.8499999999999999    0.5180000000000001 # F93
-  0.3150000000000001    0.5000000000000001    0.8480000000000002 # F94
-  0.6670000000000001    0.8289999999999996    0.8630000000000000 # F95
-  0.9210000000000003    0.5000000000000001    0.8950000000000001 # F96
-  0.3900000000000001    0.5000000000000002    0.7680000000000001 # F97
-  0.5660000000000003    0.6619999999999998    0.7560000000000001 # F98
-  0.0680000000000004    0.4999999999999996    0.6390000000000001 # F99
-  0.7060000000000000    0.4999999999999998    0.3440000000000004 # F100
-  0.9779999999999998    0.7749999999999999    0.3420000000000001 # F101
-  0.5940000000000001    0.4999999999999997    0.4020000000000002 # F102
-  0.6330000000000000    0.5000000000000000    0.9760000000000002 # F103
-  0.8120000000000001    0.5000000000000002    0.7260000000000000 # F104
-  0.1090000000000000    0.8460000000000001    0.1820000000000000 # F105
-  0.2750000000000001    0.6599999999999998    0.1850000000000001 # F106
-  0.4379999999999999    0.8340000000000001    0.1830000000000001 # F107
-  0.1260000000000001    0.6619999999999999    0.4320000000000001 # F108
-  0.2860000000000001    0.8319999999999996    0.4310000000000002 # F109
-  0.4600000000000001    0.6779999999999999    0.4340000000000001 # F110
-  0.1000000000000003    0.8390000000000000    0.6810000000000002 # F111
-  0.2719999999999999    0.6699999999999998    0.6840000000000002 # F112
-  0.4370000000000001    0.8329999999999997    0.6810000000000002 # F113
-  0.1290000000000002    0.6669999999999999    0.9350000000000001 # F114
-  0.2970000000000002    0.8240000000000001    0.9360000000000003 # F115
-  0.4620000000000002    0.6760000000000000    0.9340000000000003 # F116
-  0.4710000000000002    0.7710000000000004    0.5850000000000001 # F117
-  0.4560000000000002    0.7780000000000000    0.8330000000000001 # F118
-  0.0870000000000005    0.7210000000000002    0.5340000000000003 # F119
-  0.2750000000000005    0.7820000000000000    0.7790000000000004 # F120
-  0.1010000000000001    0.7730000000000004    0.0280000000000001 # F121
-  0.2989999999999999    0.7699999999999998    0.0870000000000001 # F122
-  0.0859999999999999    0.7869999999999998    0.2780000000000000 # F123
-  0.3940000000000000    0.6589999999999998    0.0190000000000002 # F124
-  0.0079999999999999    0.6689999999999999    0.0980000000000000 # F125
-  0.2670000000000001    0.8340000000000000    0.2589999999999999 # F126
-  0.2910000000000000    0.6879999999999996    0.3550000000000001 # F127
-  0.2730000000000000    0.8310000000000002    0.5970000000000001 # F128
-  0.2890000000000000    0.6500000000000000    0.5180000000000001 # F129
-  0.1670000000000000    0.6709999999999999    0.8630000000000000 # F130
-  0.0660000000000004    0.8379999999999997    0.7560000000000001 # F131
-  0.4780000000000000    0.7250000000000004    0.3420000000000001 # F132
-  0.6090000000000002    0.3460000000000001    0.1820000000000000 # F133
-  0.7750000000000001    0.1599999999999999    0.1850000000000001 # F134
-  0.9379999999999999    0.3340000000000002    0.1829999999999998 # F135
-  0.6260000000000001    0.1620000000000001    0.4320000000000002 # F136
-  0.7860000000000000    0.3319999999999997    0.4310000000000004 # F137
-  0.9600000000000000    0.1780000000000000    0.4340000000000001 # F138
-  0.6000000000000001    0.3390000000000000    0.6810000000000002 # F139
-  0.7720000000000001    0.1699999999999999    0.6840000000000002 # F140
-  0.9370000000000002    0.3329999999999997    0.6810000000000002 # F141
-  0.6290000000000000    0.1669999999999999    0.9350000000000002 # F142
-  0.7969999999999999    0.3240000000000001    0.9360000000000003 # F143
-  0.9620000000000001    0.1760000000000000    0.9340000000000003 # F144
-  0.9709999999999999    0.2709999999999997    0.5850000000000001 # F145
-  0.9560000000000000    0.2780000000000000    0.8330000000000001 # F146
-  0.5870000000000003    0.2209999999999996    0.5340000000000003 # F147
-  0.7750000000000001    0.2820000000000000    0.7790000000000004 # F148
-  0.6010000000000002    0.2729999999999997    0.0280000000000001 # F149
-  0.7989999999999999    0.2699999999999999    0.0870000000000003 # F150
-  0.5860000000000000    0.2869999999999999    0.2780000000000004 # F151
-  0.8940000000000002    0.1589999999999999    0.0190000000000002 # F152
-  0.5080000000000001    0.1690000000000001    0.0980000000000000 # F153
-  0.7670000000000000    0.3340000000000002    0.2589999999999999 # F154
-  0.7909999999999999    0.1879999999999997    0.3550000000000003 # F155
-  0.7730000000000001    0.3310000000000001    0.5970000000000001 # F156
-  0.7890000000000001    0.1500000000000000    0.5180000000000001 # F157
-  0.6670000000000001    0.1709999999999999    0.8630000000000000 # F158
-  0.5660000000000003    0.3379999999999998    0.7560000000000001 # F159
-  0.9779999999999998    0.2249999999999997    0.3420000000000001 # F160
diff --git a/test/functional/python/data/monoclinic/POSCAR-009 b/test/functional/python/data/monoclinic/POSCAR-009
deleted file mode 100644
index 9b46098ff..000000000
--- a/test/functional/python/data/monoclinic/POSCAR-009
+++ /dev/null
@@ -1,91 +0,0 @@
-$cell vectors
-1.0
- 16.2779923405210489    0.0000000000000000    0.0000000000000000
-  0.0000000000000000    5.6320973498616942    0.0000000000000000
- -9.3425844380395358    0.0000000000000000    9.3759078039472250
- 12 8 40 24
-Direct
-  0.1967999999999999    0.0370000000000002    0.2919999999999998 # Ca1
-  0.8017000000000002    0.0499000000000000    0.2121000000000002 # Ca2
-  0.5038999999999998    0.0282000000000005    0.0312999999999999 # Ca3
-  0.6968000000000001    0.5370000000000003    0.2919999999999998 # Ca4
-  0.3017000000000000    0.5498999999999999    0.2121000000000002 # Ca5
-  0.0039000000000000    0.5281999999999996    0.0312999999999999 # Ca6
-  0.1968000000000000    0.9630000000000000    0.7919999999999997 # Ca7
-  0.8016999999999999    0.9501000000000002    0.7120999999999996 # Ca8
-  0.5039000000000000    0.9717999999999996    0.5313000000000000 # Ca9
-  0.6967999999999999    0.4629999999999999    0.7919999999999997 # Ca10
-  0.3016999999999998    0.4501000000000001    0.7120999999999996 # Ca11
-  0.0038999999999998    0.4717999999999996    0.5313000000000000 # Ca12
-  0.1176000000000000    0.0512000000000001    0.0018000000000002 # Si1
-  0.8692000000000002    0.9806999999999994    0.0018000000000002 # Si2
-  0.6176000000000001    0.5512000000000001    0.0018000000000002 # Si3
-  0.3692000000000001    0.4806999999999995    0.0018000000000002 # Si4
-  0.1176000000000001    0.9488000000000001    0.5018000000000002 # Si5
-  0.8692000000000002    0.0192999999999996    0.5018000000000002 # Si6
-  0.6176000000000000    0.4487999999999999    0.5018000000000002 # Si7
-  0.3692000000000002    0.5192999999999997    0.5018000000000002 # Si8
- -0.0098000000000000    0.9093999999999999    0.3428999999999999 # O1
-  1.0019000000000002    0.9087999999999995    0.1582000000000001 # O2
-  0.7827000000000000    0.9781999999999992    0.0234000000000000 # O3
-  0.2122000000000000    0.0545999999999996   -0.0133999999999997 # O4
-  0.3367999999999998    0.7340999999999999    0.3968999999999998 # O5
-  0.3665000000000000    0.2699000000000001    0.4404999999999998 # O6
-  0.1522999999999999    0.2708999999999996    0.1063999999999999 # O7
-  0.1366000000000003   -0.1917999999999997    0.0812000000000002 # O8
-  0.5928000000000000    0.8932000000000000    0.2696000000000002 # O9
-  0.4182999999999999   -0.0305000000000001    0.2665000000000000 # O10
-  0.4901999999999999    0.4093999999999998    0.3428999999999999 # O11
-  0.5019000000000002    0.4088000000000003    0.1582000000000001 # O12
-  0.2826999999999998    0.4781999999999994    0.0234000000000000 # O13
-  0.7122000000000003    0.5545999999999995   -0.0133999999999997 # O14
-  0.8367999999999999    0.2340999999999999    0.3968999999999998 # O15
-  0.8664999999999998   -0.2301000000000000    0.4404999999999998 # O16
-  0.6523000000000001    0.7708999999999996    0.1063999999999999 # O17
-  0.6366000000000001    0.3082000000000004    0.0812000000000002 # O18
-  0.0928000000000002    0.3931999999999999    0.2696000000000002 # O19
-  0.9183000000000001    0.4694999999999999    0.2665000000000000 # O20
- -0.0098000000000001    0.0906000000000002   -0.1571000000000000 # O21
-  1.0019000000000000    0.0911999999999997    0.6582000000000001 # O22
-  0.7827000000000002    0.0217999999999997    0.5234000000000000 # O23
-  0.2122000000000001    0.9453999999999996    0.4866000000000003 # O24
-  0.3368000000000003    0.2658999999999992   -0.1030999999999997 # O25
-  0.3664999999999999    0.7301000000000000   -0.0595000000000002 # O26
-  0.1522999999999997    0.7290999999999996    0.6063999999999998 # O27
-  0.1365999999999997    1.1917999999999995    0.5811999999999996 # O28
-  0.5928000000000001    0.1068000000000001    0.7696000000000002 # O29
-  0.4183000000000001    1.0304999999999991    0.7665000000000000 # O30
-  0.4902000000000000    0.5905999999999993   -0.1571000000000000 # O31
-  0.5019000000000000    0.5911999999999997    0.6582000000000001 # O32
-  0.2827000000000000    0.5217999999999998    0.5234000000000000 # O33
-  0.7121999999999997    0.4453999999999995    0.4866000000000003 # O34
-  0.8368000000000004    0.7658999999999991   -0.1030999999999997 # O35
-  0.8665000000000002    1.2301000000000000   -0.0595000000000002 # O36
-  0.6522999999999999    0.2290999999999996    0.6063999999999998 # O37
-  0.6365999999999999    0.6917999999999996    0.5811999999999996 # O38
-  0.0928000000000000    0.6068000000000001    0.7696000000000002 # O39
-  0.9182999999999999    0.5305000000000002    0.7665000000000000 # O40
-  0.4960000000000002    0.4149999999999997    0.2430000000000002 # H1
-  0.2280000000000001    0.2399999999999994    0.0000000000000000 # H2
-  0.1500000000000002    0.4499999999999998    0.3750000000000002 # H3
-  0.0299999999999999    0.3600000000000001    0.2700000000000001 # H4
-  0.4300000000000000    0.1049999999999997    0.3119999999999999 # H5
-  0.3460000000000000   -0.0249999999999996    0.1640000000000001 # H6
-  0.9960000000000003    0.9149999999999997    0.2430000000000002 # H7
-  0.7279999999999999    0.7399999999999994    0.0000000000000000 # H8
-  0.6500000000000004    0.9500000000000000    0.3750000000000002 # H9
-  0.5300000000000000    0.8600000000000000    0.2700000000000001 # H10
-  0.9299999999999999    0.6049999999999998    0.3119999999999999 # H11
-  0.8460000000000001    0.4750000000000004    0.1640000000000001 # H12
-  0.4960000000000003    0.5849999999999995    0.7430000000000002 # H13
-  0.2279999999999999    0.7599999999999997    0.5000000000000000 # H14
-  0.1499999999999996    0.5500000000000003    0.8749999999999996 # H15
-  0.0300000000000001    0.6400000000000000    0.7700000000000001 # H16
-  0.4299999999999998    0.8949999999999994    0.8119999999999999 # H17
-  0.3460000000000002    1.0249999999999997    0.6640000000000001 # H18
-  0.9960000000000000    0.0850000000000004    0.7430000000000002 # H19
-  0.7279999999999998    0.2599999999999997    0.5000000000000000 # H20
-  0.6499999999999998    0.0500000000000002    0.8749999999999996 # H21
-  0.5300000000000002    0.1400000000000000    0.7700000000000001 # H22
-  0.9299999999999999    0.3950000000000004    0.8119999999999999 # H23
-  0.8460000000000001    0.5249999999999997    0.6640000000000001 # H24
diff --git a/test/functional/python/data/monoclinic/POSCAR-009-2 b/test/functional/python/data/monoclinic/POSCAR-009-2
deleted file mode 100644
index cf9b65b96..000000000
--- a/test/functional/python/data/monoclinic/POSCAR-009-2
+++ /dev/null
@@ -1,163 +0,0 @@
-$cell vectors
-1.0
- 10.4229950955431203    0.0000000000000000    0.0000000000000000
-  0.0000000000000000   18.6869912069859261    0.0000000000000000
-  1.3424000453009146    0.0000000000000000    9.1237692914539323
- 12 36 108
-Direct
-  0.5073000000000001    0.0878000000000001    0.0067000000000001 # Al1
-  0.5053000000000000    0.4202000000000000    0.0056999999999997 # Al2
-  0.4866999999999999    0.7452000000000000    0.9929999999999999 # Al3
-  0.0072999999999998    0.5878000000000000    0.5067000000000002 # Al4
-  0.0053000000000001    0.9202000000000000    0.5057000000000003 # Al5
-  0.9867000000000002    0.2452000000000000    0.4929999999999999 # Al6
-  0.5072999999999998    0.9122000000000000    0.5067000000000002 # Al7
-  0.5053000000000003    0.5798000000000002    0.5057000000000003 # Al8
-  0.4867000000000002    0.2547999999999999    0.4929999999999999 # Al9
-  0.0073000000000000    0.4122000000000004    0.0067000000000001 # Al10
-  0.0052999999999998    0.0797999999999999    0.0057000000000003 # Al11
-  0.9867000000000001    0.7547999999999998    0.9929999999999999 # Al12
-  0.6472999999999998    0.0276000000000002    0.7010000000000001 # P1
-  0.6310000000000002    0.3646000000000001    0.6889000000000002 # P2
-  0.6289000000000005    0.6969000000000000    0.6839999999999998 # P3
-  0.8755999999999999    0.0310000000000002    0.3182000000000001 # P4
-  0.8573000000000003    0.3634999999999999    0.3106999999999998 # P5
-  0.8616999999999998    0.6986000000000001    0.3065000000000002 # P6
-  0.7316999999999999    0.1486000000000001    0.4929999999999999 # P7
-  0.7688000000000001    0.4848000000000000    0.5120999999999999 # P8
-  0.7559999999999999    0.8183000000000001    0.5081000000000000 # P9
-  0.1472999999999999    0.5276000000000004    0.2010000000000001 # P10
-  0.1310000000000004    0.8645999999999998    0.1889000000000001 # P11
-  0.1288999999999999    0.1968999999999998    0.1840000000000005 # P12
-  0.3755999999999996    0.5310000000000001    0.8182000000000001 # P13
-  0.3572999999999998    0.8634999999999999    0.8107000000000004 # P14
-  0.3617000000000000    0.1986000000000001    0.8065000000000002 # P15
-  0.2317000000000000    0.6486000000000000    0.9929999999999999 # P16
-  0.2688000000000004    0.9847999999999998    0.0121000000000000 # P17
-  0.2560000000000002    0.3183000000000004    0.0081000000000000 # P18
-  0.6473000000000001    0.9723999999999998    0.2010000000000001 # P19
-  0.6309999999999999    0.6354000000000001    0.1889000000000001 # P20
-  0.6289000000000000    0.3030999999999999    0.1839999999999999 # P21
-  0.8756000000000000    0.9690000000000003    0.8182000000000001 # P22
-  0.8573000000000000    0.6365000000000000    0.8107000000000004 # P23
-  0.8617000000000000    0.3014000000000006    0.8065000000000002 # P24
-  0.7317000000000001    0.8513999999999998    0.9929999999999999 # P25
-  0.7688000000000000    0.5152000000000000    0.0121000000000000 # P26
-  0.7560000000000002    0.1817000000000000    0.0081000000000000 # P27
-  0.1473000000000002    0.4723999999999999    0.7010000000000001 # P28
-  0.1310000000000001    0.1354000000000004    0.6889000000000002 # P29
-  0.1289000000000003    0.8031000000000000    0.6839999999999998 # P30
-  0.3755999999999999    0.4689999999999998    0.3182000000000001 # P31
-  0.3573000000000000    0.1365000000000000    0.3107000000000004 # P32
-  0.3617000000000002    0.8014000000000001    0.3065000000000002 # P33
-  0.2317000000000002    0.3513999999999999    0.4929999999999999 # P34
-  0.2688000000000001    0.0152000000000000    0.5120999999999999 # P35
-  0.2559999999999999    0.6816999999999998    0.5081000000000000 # P36
-  0.0179000000000002    0.2129999999999998    0.2993999999999999 # O1
-  0.0500999999999998    0.5353000000000004    0.3341999999999998 # O2
-  0.0295000000000002    0.8908000000000001    0.3070999999999999 # O3
-  0.2243999999999999    0.1459999999999999    0.2522000000000003 # O4
-  0.2883999999999997    0.5224000000000004    0.2448999999999998 # O5
-  0.2246000000000001    0.8110000000000002    0.2562000000000002 # O6
-  0.0964000000000002    0.1632000000000000    0.0483999999999999 # O7
-  0.1262000000000000    0.4695000000000004    0.1000000000000001 # O8
-  0.0885000000000003    0.8295000000000000    0.0597000000000003 # O9
-  0.1579999999999999    0.0245000000000000    0.9706000000000000 # O10
-  0.1365000000000002    0.3430000000000003    0.9521000000000002 # O11
-  0.1334000000000000    0.6959000000000001    0.9418000000000004 # O12
-  0.3729000000000001    0.0255000000000001    0.0674000000000003 # O13
-  0.3474999999999999    0.3714000000000002    0.0537000000000001 # O14
-  0.3467000000000000    0.6824000000000000    0.0431000000000002 # O15
-  0.3887999999999996    0.1438000000000000    0.9139000000000004 # O16
-  0.4131000000000001    0.5003000000000002    0.9546000000000001 # O17
-  0.3713999999999998    0.8125999999999999    0.9321000000000002 # O18
-  0.4625000000000000    0.2123000000000002    0.6776999999999997 # O19
-  0.4857000000000002    0.5524000000000000    0.7033999999999998 # O20
-  0.4637000000000002    0.8636999999999999    0.6857000000000002 # O21
-  0.2250000000000001    0.0715000000000004    0.6379000000000001 # O22
-  0.1584000000000000    0.3985000000000001    0.6194000000000000 # O23
-  0.2157000000000002    0.7340000000000001    0.6434000000000002 # O24
-  0.3340000000000002    0.0589000000000000    0.3746999999999999 # O25
-  0.2756000000000003    0.4054999999999999    0.3627000000000001 # O26
-  0.3376000000000005    0.7270000000000000    0.3856999999999999 # O27
-  0.5178999999999999    0.7129999999999997    0.7993999999999999 # O28
-  0.5501000000000001    0.0352999999999999    0.8342000000000004 # O29
-  0.5294999999999999    0.3907999999999999    0.8070999999999999 # O30
-  0.7244000000000003    0.6460000000000001    0.7522000000000003 # O31
-  0.7884000000000001    0.0224000000000001    0.7448999999999997 # O32
-  0.7246000000000000    0.3110000000000003    0.7562000000000002 # O33
-  0.5964000000000000    0.6631999999999998    0.5483999999999999 # O34
-  0.6261999999999999    0.9695000000000003    0.6000000000000001 # O35
-  0.5885000000000000    0.3294999999999998    0.5597000000000002 # O36
-  0.6580000000000003    0.5244999999999999    0.4706000000000006 # O37
-  0.6365000000000001    0.8430000000000000    0.4521000000000003 # O38
-  0.6333999999999997    0.1958999999999999    0.4418000000000002 # O39
-  0.8728999999999999    0.5255000000000001    0.5674000000000002 # O40
-  0.8474999999999998    0.8714000000000000    0.5537000000000002 # O41
-  0.8466999999999996    0.1824000000000000    0.5431000000000002 # O42
-  0.8888000000000000    0.6437999999999998    0.4138999999999998 # O43
-  0.9131000000000000    0.0002999999999999    0.4546000000000003 # O44
-  0.8713999999999995    0.3126000000000000    0.4321000000000001 # O45
-  0.9625000000000004    0.7122999999999998    0.1776999999999998 # O46
-  0.9857000000000000    0.0524000000000001    0.2033999999999998 # O47
-  0.9637000000000001    0.3637000000000006    0.1857000000000003 # O48
-  0.7249999999999999    0.5715000000000000    0.1379000000000002 # O49
-  0.6584000000000004    0.8985000000000000    0.1194000000000000 # O50
-  0.7157000000000000    0.2339999999999999    0.1434000000000002 # O51
-  0.8340000000000000    0.5589000000000000    0.8746999999999998 # O52
-  0.7756000000000002    0.9055000000000001    0.8627000000000001 # O53
-  0.8375999999999997    0.2270000000000001    0.8856999999999998 # O54
-  0.0178999999999999    0.7870000000000000    0.7993999999999999 # O55
-  0.0501000000000000    0.4647000000000004    0.8342000000000004 # O56
-  0.0294999999999999    0.1092000000000003    0.8070999999999999 # O57
-  0.2244000000000002    0.8540000000000000    0.7522000000000003 # O58
-  0.2883999999999999    0.4776000000000001    0.7448999999999997 # O59
-  0.2246000000000000    0.1890000000000003    0.7562000000000002 # O60
-  0.0964000000000000    0.8368000000000000    0.5483999999999999 # O61
-  0.1262000000000003    0.5305000000000001    0.6000000000000001 # O62
-  0.0885000000000001    0.1705000000000001    0.5597000000000002 # O63
-  0.1580000000000001    0.9754999999999999    0.4706000000000006 # O64
-  0.1365000000000000    0.6569999999999998    0.4521000000000003 # O65
-  0.1333999999999998    0.3041000000000001    0.4418000000000002 # O66
-  0.3728999999999999    0.9745000000000003    0.5674000000000002 # O67
-  0.3475000000000001    0.6285999999999999    0.5537000000000002 # O68
-  0.3466999999999998    0.3176000000000000    0.5431000000000002 # O69
-  0.3887999999999998    0.8562000000000000    0.4139000000000004 # O70
-  0.4130999999999999    0.4996999999999999    0.4546000000000003 # O71
-  0.3714000000000001    0.1873999999999999    0.4321000000000001 # O72
-  0.4625000000000003    0.7877000000000000    0.1776999999999998 # O73
-  0.4857000000000005    0.4475999999999998    0.2033999999999998 # O74
-  0.4636999999999999    0.1362999999999999    0.1857000000000003 # O75
-  0.2250000000000004    0.9285000000000001    0.1379000000000002 # O76
-  0.1583999999999997    0.6015000000000004    0.1194000000000000 # O77
-  0.2156999999999999    0.2660000000000004    0.1434000000000002 # O78
-  0.3339999999999999    0.9410999999999998    0.8746999999999998 # O79
-  0.2756000000000001    0.5945000000000001    0.8627000000000001 # O80
-  0.3376000000000002    0.2730000000000004    0.8856999999999998 # O81
-  0.5178999999999998    0.2869999999999998    0.2993999999999999 # O82
-  0.5501000000000004    0.9647000000000001    0.3341999999999998 # O83
-  0.5295000000000002    0.6092000000000000    0.3070999999999999 # O84
-  0.7243999999999999    0.3539999999999998    0.2522000000000003 # O85
-  0.7884000000000002    0.9775999999999999    0.2448999999999998 # O86
-  0.7246000000000002    0.6889999999999998    0.2562000000000002 # O87
-  0.5964000000000003    0.3368000000000000    0.0483999999999999 # O88
-  0.6262000000000001    0.0305000000000001    0.1000000000000001 # O89
-  0.5884999999999999    0.6705000000000000    0.0597000000000003 # O90
-  0.6580000000000000    0.4755000000000000    0.9706000000000000 # O91
-  0.6364999999999998    0.1569999999999999    0.9521000000000002 # O92
-  0.6334000000000002    0.8041000000000000    0.9418000000000004 # O93
-  0.8729000000000001    0.4745000000000004    0.0674000000000003 # O94
-  0.8475000000000000    0.1286000000000000    0.0537000000000001 # O95
-  0.8467000000000006    0.8175999999999999    0.0431000000000002 # O96
-  0.8888000000000004    0.3562000000000005    0.9139000000000004 # O97
-  0.9131000000000001    0.9997000000000001    0.9546000000000001 # O98
-  0.8713999999999998    0.6874000000000001    0.9321000000000002 # O99
-  0.9625000000000000    0.2877000000000003    0.6776999999999997 # O100
-  0.9857000000000001    0.9476000000000004    0.7033999999999998 # O101
-  0.9636999999999996    0.6362999999999999    0.6857000000000002 # O102
-  0.7250000000000002    0.4285000000000001    0.6379000000000001 # O103
-  0.6584000000000001    0.1015000000000001    0.6194000000000000 # O104
-  0.7157000000000002    0.7660000000000001    0.6434000000000002 # O105
-  0.8340000000000002    0.4411000000000000    0.3746999999999999 # O106
-  0.7755999999999998    0.0945000000000001    0.3627000000000001 # O107
-  0.8376000000000001    0.7730000000000000    0.3856999999999999 # O108
diff --git a/test/functional/python/data/monoclinic/POSCAR-010 b/test/functional/python/data/monoclinic/POSCAR-010
deleted file mode 100644
index 594223600..000000000
--- a/test/functional/python/data/monoclinic/POSCAR-010
+++ /dev/null
@@ -1,34 +0,0 @@
-$cell vectors
-1.0
- 12.3929941685758322    0.0000000000000000    0.0000000000000000
-  0.0000000000000000    3.7769982227637287    0.0000000000000000
- -5.9123807570976545    0.0000000000000000   14.2035825069011992
- 9 15 3
-Direct
-  0.1746000000000000    0.5000000000000007    0.6143000000000001 # In1
-  0.4999999999999998    0.5000000000000007    0.5000000000000001 # In2
-  0.4770999999999999    0.0000000000000000    0.2861000000000001 # In3
-  0.7706000000000000    0.5000000000000007    0.2691000000000000 # In4
-  0.8827000000000002    0.0000000000000000    0.0710999999999999 # In5
-  0.8254000000000000    0.5000000000000007    0.3857000000000000 # In6
-  0.5228999999999997    0.0000000000000000    0.7139000000000002 # In7
-  0.2293999999999999    0.5000000000000007    0.7308999999999999 # In8
-  0.1172999999999998    0.0000000000000000    0.9289000000000002 # In9
-  0.2679000000000002    0.0000000000000000    0.1017999999999999 # S1
-  0.5560999999999998    0.5000000000000007    0.2140000000000001 # S2
-  0.0651999999999999    0.0000000000000000    0.2147000000000000 # S3
-  0.6120999999999995    0.0000000000000000    0.4547999999999999 # S4
-  0.7705999999999998    0.5000000000000007    0.1081999999999998 # S5
-  0.8655000000000002    0.0000000000000000    0.3647999999999998 # S6
-  0.3529999999999999    0.5000000000000007    0.3203999999999999 # S7
-  0.0000000000000000    0.5000000000000007    0.0000000000000000 # S8
-  0.7320999999999998    0.0000000000000000    0.8982000000000001 # S9
-  0.4438999999999997    0.5000000000000007    0.7860000000000001 # S10
-  0.9347999999999996    0.0000000000000000    0.7853000000000000 # S11
-  0.3878999999999999    0.0000000000000000    0.5452000000000000 # S12
-  0.2294000000000002    0.5000000000000007    0.8918000000000001 # S13
-  0.1344999999999998    0.0000000000000000    0.6351999999999998 # S14
-  0.6470000000000000    0.5000000000000007    0.6796000000000001 # S15
-  0.5000000000000000    0.0000000000000000    0.0000000000000000 # Rb1
-  0.1338000000000001    0.5000000000000007    0.4274000000000002 # Rb2
-  0.8661999999999999    0.5000000000000007    0.5725999999999999 # Rb3
diff --git a/test/functional/python/data/monoclinic/POSCAR-010-2 b/test/functional/python/data/monoclinic/POSCAR-010-2
deleted file mode 100644
index 594223600..000000000
--- a/test/functional/python/data/monoclinic/POSCAR-010-2
+++ /dev/null
@@ -1,34 +0,0 @@
-$cell vectors
-1.0
- 12.3929941685758322    0.0000000000000000    0.0000000000000000
-  0.0000000000000000    3.7769982227637287    0.0000000000000000
- -5.9123807570976545    0.0000000000000000   14.2035825069011992
- 9 15 3
-Direct
-  0.1746000000000000    0.5000000000000007    0.6143000000000001 # In1
-  0.4999999999999998    0.5000000000000007    0.5000000000000001 # In2
-  0.4770999999999999    0.0000000000000000    0.2861000000000001 # In3
-  0.7706000000000000    0.5000000000000007    0.2691000000000000 # In4
-  0.8827000000000002    0.0000000000000000    0.0710999999999999 # In5
-  0.8254000000000000    0.5000000000000007    0.3857000000000000 # In6
-  0.5228999999999997    0.0000000000000000    0.7139000000000002 # In7
-  0.2293999999999999    0.5000000000000007    0.7308999999999999 # In8
-  0.1172999999999998    0.0000000000000000    0.9289000000000002 # In9
-  0.2679000000000002    0.0000000000000000    0.1017999999999999 # S1
-  0.5560999999999998    0.5000000000000007    0.2140000000000001 # S2
-  0.0651999999999999    0.0000000000000000    0.2147000000000000 # S3
-  0.6120999999999995    0.0000000000000000    0.4547999999999999 # S4
-  0.7705999999999998    0.5000000000000007    0.1081999999999998 # S5
-  0.8655000000000002    0.0000000000000000    0.3647999999999998 # S6
-  0.3529999999999999    0.5000000000000007    0.3203999999999999 # S7
-  0.0000000000000000    0.5000000000000007    0.0000000000000000 # S8
-  0.7320999999999998    0.0000000000000000    0.8982000000000001 # S9
-  0.4438999999999997    0.5000000000000007    0.7860000000000001 # S10
-  0.9347999999999996    0.0000000000000000    0.7853000000000000 # S11
-  0.3878999999999999    0.0000000000000000    0.5452000000000000 # S12
-  0.2294000000000002    0.5000000000000007    0.8918000000000001 # S13
-  0.1344999999999998    0.0000000000000000    0.6351999999999998 # S14
-  0.6470000000000000    0.5000000000000007    0.6796000000000001 # S15
-  0.5000000000000000    0.0000000000000000    0.0000000000000000 # Rb1
-  0.1338000000000001    0.5000000000000007    0.4274000000000002 # Rb2
-  0.8661999999999999    0.5000000000000007    0.5725999999999999 # Rb3
diff --git a/test/functional/python/data/monoclinic/POSCAR-011 b/test/functional/python/data/monoclinic/POSCAR-011
deleted file mode 100644
index 3d6fb58d7..000000000
--- a/test/functional/python/data/monoclinic/POSCAR-011
+++ /dev/null
@@ -1,29 +0,0 @@
-$cell vectors
-1.0
- 11.4066946326711829    0.0000000000000000    0.0000000000000000
-  0.0000000000000000    4.1669980392524382    0.0000000000000000
- -4.7272549381584179    0.0000000000000000   10.0459281056782022
- 2 2 6 6 6
-Direct
-  0.1451000000000000    0.2499999999999997    0.7220999999999999 # Hg1
-  0.8548999999999999    0.7500000000000002    0.2779000000000001 # Hg2
-  0.4044000000000000    0.2499999999999997    0.2791999999999998 # Rb1
-  0.5955999999999999    0.7500000000000002    0.7208000000000001 # Rb2
-  0.1203999999999999    0.2499999999999997    0.5792000000000000 # S1
-  0.6774999999999995    0.2499999999999997    0.1988999999999998 # S2
-  0.0670999999999995    0.2500000000000009    0.8915999999999996 # S3
-  0.8795999999999995    0.7500000000000002    0.4207999999999998 # S4
-  0.3224999999999997    0.7500000000000002    0.8010999999999998 # S5
-  0.9328999999999997    0.7500000000000002    0.1084000000000001 # S6
-  0.2748999999999998    0.2499999999999997    0.5271999999999998 # C1
-  0.6381999999999997    0.2499999999999997    0.0321999999999998 # C2
-  0.9101999999999998    0.2499999999999997    0.7984999999999998 # C3
-  0.7251000000000002    0.7500000000000002    0.4728000000000001 # C4
-  0.3617999999999997    0.7500000000000002    0.9678000000000001 # C5
-  0.0898000000000002    0.7500000000000002    0.2015000000000002 # C6
-  0.3866999999999996    0.2499999999999997    0.5515999999999999 # N1
-  0.6131999999999996    0.2500000000000009    0.9256999999999997 # N2
-  0.8003999999999998    0.2499999999999997    0.7450000000000000 # N3
-  0.6132999999999997    0.7500000000000002    0.4484000000000001 # N4
-  0.3867999999999999    0.7500000000000002    0.0743000000000002 # N5
-  0.1995999999999996    0.7500000000000002    0.2549999999999999 # N6
diff --git a/test/functional/python/data/monoclinic/POSCAR-011-2 b/test/functional/python/data/monoclinic/POSCAR-011-2
deleted file mode 100644
index 13ede91de..000000000
--- a/test/functional/python/data/monoclinic/POSCAR-011-2
+++ /dev/null
@@ -1,33 +0,0 @@
-$cell vectors
-1.0
-  7.0129967000905600    0.0000000000000000    0.0000000000000000
-  0.0000000000000000    9.5389955115020459    0.0000000000000000
- -0.2256254105124980    0.0000000000000000    4.8747790475873298
- 2 4 2 18
-Direct
-  0.1885999999999999    0.2500000000000002    0.3101000000000001 # Te1
-  0.8113999999999993    0.7500000000000004    0.6898999999999998 # Te2
-  0.0544000000000000    0.5751999999999999    0.2551999999999995 # Al1
-  0.9455999999999999    0.4248000000000001    0.7447999999999995 # Al2
-  0.9455999999999999    0.0752000000000002    0.7447999999999995 # Al3
-  0.0544000000000000    0.9248000000000000    0.2551999999999995 # Al4
-  0.6069000000000000    0.2500000000000002    0.9622999999999996 # S1
-  0.3931000000000000    0.7500000000000004    0.0377000000000004 # S2
-  0.9939999999999997    0.2500000000000002    0.5800999999999997 # O1
-  0.0685999999999997    0.3920000000000003    0.0887000000000004 # O2
-  0.1681999999999999    0.4846000000000001    0.5657000000000001 # O3
-  0.4057999999999997    0.2500000000000002    0.8663000000000004 # O4
-  0.6249999999999999    0.2500000000000002    0.2618999999999996 # O5
-  0.7030999999999996    0.3760000000000002    0.8528000000000006 # O6
-  0.0060000000000003    0.7499999999999999    0.4199000000000003 # O7
-  0.9313999999999995    0.6080000000000003    0.9112999999999994 # O8
-  0.8318000000000001    0.5153999999999999    0.4342999999999999 # O9
-  0.5941999999999996    0.7500000000000004    0.1336999999999996 # O10
-  0.3750000000000001    0.7500000000000004    0.7380999999999992 # O11
-  0.2969000000000003    0.6239999999999998    0.1471999999999996 # O12
-  0.9313999999999995    0.8919999999999999    0.9112999999999994 # O13
-  0.8318000000000001    0.9845999999999998    0.4342999999999999 # O14
-  0.2969000000000003    0.8759999999999999    0.1471999999999996 # O15
-  0.0685999999999997    0.1080000000000000    0.0887000000000004 # O16
-  0.1681999999999999    0.0154000000000002    0.5657000000000001 # O17
-  0.7030999999999996    0.1240000000000000    0.8528000000000006 # O18
diff --git a/test/functional/python/data/monoclinic/POSCAR-012 b/test/functional/python/data/monoclinic/POSCAR-012
deleted file mode 100644
index d22c9f9fb..000000000
--- a/test/functional/python/data/monoclinic/POSCAR-012
+++ /dev/null
@@ -1,32 +0,0 @@
-Li4Mn2O6 (C2/m)
-   1.00000000000000
-     2.5087734371281813   -4.3370210904945425   -0.0001864449730122
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-   4   2   6
-Direct
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-  0.5756434868853120  0.9330229577916995  0.2241889911961508
-  0.0669770422083076  0.4243565131146880  0.7758110088038492
-
-  0.00000000E+00  0.00000000E+00  0.00000000E+00
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-  0.00000000E+00  0.00000000E+00  0.00000000E+00
-  0.00000000E+00  0.00000000E+00  0.00000000E+00
-  0.00000000E+00  0.00000000E+00  0.00000000E+00
-  0.00000000E+00  0.00000000E+00  0.00000000E+00
-  0.00000000E+00  0.00000000E+00  0.00000000E+00
-  0.00000000E+00  0.00000000E+00  0.00000000E+00
-  0.00000000E+00  0.00000000E+00  0.00000000E+00
-  0.00000000E+00  0.00000000E+00  0.00000000E+00
-  0.00000000E+00  0.00000000E+00  0.00000000E+00
diff --git a/test/functional/python/data/monoclinic/POSCAR-012-2 b/test/functional/python/data/monoclinic/POSCAR-012-2
deleted file mode 100644
index 41aa96a70..000000000
--- a/test/functional/python/data/monoclinic/POSCAR-012-2
+++ /dev/null
@@ -1,56 +0,0 @@
-Li8Mn4O12 (C2/m)
-   1.00000000000000
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-  0.7542765099624731  0.8213554511815957  0.2241529848260981
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-  0.2457234900375269  0.8213554511815957  0.7758470151739019
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-  0.7542765099624731  0.1786445488184114  0.2241529848260981
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-  0.00000000E+00  0.00000000E+00  0.00000000E+00
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-  0.00000000E+00  0.00000000E+00  0.00000000E+00
-  0.00000000E+00  0.00000000E+00  0.00000000E+00
-  0.00000000E+00  0.00000000E+00  0.00000000E+00
-  0.00000000E+00  0.00000000E+00  0.00000000E+00
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-  0.00000000E+00  0.00000000E+00  0.00000000E+00
-  0.00000000E+00  0.00000000E+00  0.00000000E+00
-  0.00000000E+00  0.00000000E+00  0.00000000E+00
-  0.00000000E+00  0.00000000E+00  0.00000000E+00
-  0.00000000E+00  0.00000000E+00  0.00000000E+00
-  0.00000000E+00  0.00000000E+00  0.00000000E+00
-  0.00000000E+00  0.00000000E+00  0.00000000E+00
-  0.00000000E+00  0.00000000E+00  0.00000000E+00
-  0.00000000E+00  0.00000000E+00  0.00000000E+00
-  0.00000000E+00  0.00000000E+00  0.00000000E+00
diff --git a/test/functional/python/data/monoclinic/POSCAR-012-3 b/test/functional/python/data/monoclinic/POSCAR-012-3
deleted file mode 100644
index 91bbaa456..000000000
--- a/test/functional/python/data/monoclinic/POSCAR-012-3
+++ /dev/null
@@ -1,59 +0,0 @@
-$cell vectors
-1.0
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-  0.0000000000000000    8.4229960366266621    0.0000000000000000
- -2.0520515828621373    0.0000000000000000   10.2230773734968192
- 16 2 34
-Direct
-  0.0587999999999998    0.2445000000000002    0.7042999999999998 # U1
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-  0.6820000000000003    0.0000000000000000    0.0219000000000001 # U3
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-  0.7047000000000001    0.5000000000000003    0.4551999999999999 # U5
-  0.1819999999999999    0.5000000000000003    0.0219000000000001 # U6
-  0.9411999999999997    0.7555000000000003    0.2956999999999997 # U7
-  0.7952999999999999    0.0000000000000000    0.5448000000000001 # U8
-  0.3179999999999998    0.0000000000000000    0.9780999999999999 # U9
-  0.4412000000000000    0.2555000000000001    0.2956999999999997 # U10
-  0.2953000000000000    0.5000000000000003    0.5448000000000001 # U11
-  0.8180000000000003    0.5000000000000003    0.9780999999999999 # U12
-  0.9411999999999997    0.2445000000000002    0.2956999999999997 # U13
-  0.4412000000000000    0.7444999999999999    0.2956999999999997 # U14
-  0.0587999999999998    0.7555000000000003    0.7042999999999998 # U15
-  0.5588000000000001    0.2555000000000001    0.7042999999999998 # U16
-  0.0000000000000000    0.0000000000000000    0.0000000000000000 # Cr1
-  0.5000000000000002    0.5000000000000003    0.0000000000000000 # Cr2
-  0.1273000000000002    0.3050999999999998    0.4669999999999998 # S1
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-  0.0000000000000002    0.0000000000000000    0.5000000000000000 # S7
-  0.6273000000000000    0.8051000000000001    0.4669999999999998 # S8
-  0.6327000000000000    0.6889000000000002    0.9735000000000001 # S9
-  0.7106000000000000    0.5000000000000003    0.7218999999999997 # S10
-  0.5568999999999997    0.5000000000000003    0.2258999999999999 # S11
-  0.8020999999999998    0.5000000000000003    0.2432999999999998 # S12
-  0.0202000000000000    0.5000000000000003    0.1666999999999997 # S13
-  0.5000000000000000    0.5000000000000003    0.5000000000000000 # S14
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-  0.9431000000000000    0.0000000000000000    0.7740999999999997 # S18
-  0.6979000000000002    0.0000000000000000    0.7566999999999997 # S19
-  0.4798000000000001    0.0000000000000000    0.8332999999999997 # S20
-  0.3727000000000000    0.1948999999999998    0.5329999999999997 # S21
-  0.3673000000000000    0.3110999999999997    0.0265000000000000 # S22
-  0.2894000000000000    0.5000000000000003    0.2780999999999998 # S23
-  0.4430999999999998    0.5000000000000003    0.7740999999999997 # S24
-  0.1978999999999999    0.5000000000000003    0.7567000000000002 # S25
-  0.9798000000000000    0.5000000000000003    0.8332999999999997 # S26
-  0.8727000000000000    0.3050999999999998    0.5329999999999997 # S27
-  0.8672999999999998    0.1888999999999999    0.0265000000000000 # S28
-  0.3727000000000000    0.8051000000000001    0.5329999999999997 # S29
-  0.3673000000000000    0.6889000000000002    0.0265000000000000 # S30
-  0.1272999999999998    0.6949000000000001    0.4669999999999998 # S31
-  0.1327000000000002    0.8111000000000000    0.9735000000000001 # S32
-  0.6273000000000000    0.1948999999999998    0.4669999999999998 # S33
-  0.6327000000000000    0.3111000000000003    0.9735000000000001 # S34
diff --git a/test/functional/python/data/monoclinic/POSCAR-013 b/test/functional/python/data/monoclinic/POSCAR-013
deleted file mode 100644
index 3c3f59bdf..000000000
--- a/test/functional/python/data/monoclinic/POSCAR-013
+++ /dev/null
@@ -1,21 +0,0 @@
-$cell vectors
-1.0
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-  0.0000000000000000    6.7559968210197967    0.0000000000000000
- -0.5498746159809801    0.0000000000000000    5.8170658220020517
- 2 2 8 2
-Direct
- -0.0000000000000003    0.2030999999999998    0.2499999999999998 # Pb1
-  0.0000000000000003    0.7969000000000004    0.7500000000000004 # Pb2
-  0.5000000000000002    0.7962999999999997    0.2499999999999998 # As1
-  0.4999999999999997    0.2037000000000002    0.7500000000000004 # As2
-  0.3608999999999996    0.6473000000000000    0.4435000000000006 # O1
-  0.2479000000000000    0.9321999999999997    0.1098000000000000 # O2
-  0.6390999999999994    0.3527000000000000    0.5565000000000002 # O3
-  0.7520999999999999    0.0678000000000001    0.8902000000000000 # O4
-  0.6390999999999999    0.6473000000000000    0.0564999999999999 # O5
-  0.7520999999999994    0.9321999999999997    0.3902000000000004 # O6
-  0.3609000000000001    0.3527000000000000    0.9435000000000002 # O7
-  0.2478999999999995    0.0678000000000001    0.6098000000000005 # O8
-  0.5000000000000000    0.4999999999999996    0.5000000000000004 # H1
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diff --git a/test/functional/python/data/monoclinic/POSCAR-013-2 b/test/functional/python/data/monoclinic/POSCAR-013-2
deleted file mode 100644
index 168403b60..000000000
--- a/test/functional/python/data/monoclinic/POSCAR-013-2
+++ /dev/null
@@ -1,63 +0,0 @@
-$cell vectors
-1.0
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- -4.3627821523573518    0.0000000000000000   11.2946738742120942
- 12 4 16 12 12
-Direct
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-  0.2500000000000001    0.5903999999999999    0.5000000000000000 # K2
-  0.1697000000000002    0.6475000000000000    0.1259000000000003 # K3
-  0.3822000000000000    0.1409999999999997    0.3243999999999999 # K4
-  0.7499999999999999    0.8714000000000001    0.0000000000000000 # K5
-  0.7499999999999999    0.4096000000000000    0.5000000000000000 # K6
-  0.8302999999999996    0.3524999999999999    0.8740999999999995 # K7
-  0.6178000000000000    0.8589999999999994    0.6756000000000002 # K8
-  0.3303000000000000    0.6475000000000000    0.8740999999999995 # K9
-  0.1178000000000002    0.1410000000000004    0.6756000000000002 # K10
-  0.6697000000000001    0.3524999999999999    0.1259000000000003 # K11
-  0.8821999999999999    0.8589999999999994    0.3243999999999999 # K12
-  0.0294000000000002    0.2349000000000000    0.2199000000000000 # Cr1
-  0.9706000000000004    0.7650999999999998    0.7801000000000001 # Cr2
-  0.4706000000000000    0.2349000000000000    0.7801000000000001 # Cr3
-  0.5294000000000001    0.7650999999999998    0.2199000000000000 # Cr4
- -0.1294999999999999    0.1253000000000001    0.1609000000000000 # O1
- -0.0681000000000003    0.1319999999999997    0.0763999999999999 # O2
-  0.1825999999999999    0.3549999999999999    0.2890999999999999 # O3
-  0.1608000000000001    0.2947999999999998    0.1695000000000000 # O4
-  1.1294999999999999    0.8746999999999999    0.8391000000000000 # O5
-  1.0681000000000003    0.8680000000000001    0.9236000000000002 # O6
-  0.8174000000000000    0.6450000000000000    0.7109000000000000 # O7
-  0.8391999999999999    0.7052000000000003    0.8305000000000001 # O8
-  0.6295000000000001    0.1253000000000001    0.8391000000000000 # O9
-  0.5681000000000000    0.1320000000000004    0.9236000000000002 # O10
-  0.3173999999999998    0.3549999999999999    0.7109000000000000 # O11
-  0.3392000000000002    0.2947999999999998    0.8305000000000001 # O12
-  0.3704999999999999    0.8746999999999999    0.1609000000000000 # O13
-  0.4319000000000000    0.8679999999999994    0.0763999999999999 # O14
-  0.6826000000000001    0.6450000000000000    0.2890999999999999 # O15
-  0.6608000000000004    0.7051999999999995    0.1695000000000000 # O16
- -0.0267000000000000    0.2840000000000001    0.4577000000000001 # N1
-  0.1632000000000000   -0.1370999999999998    0.3230999999999999 # N2
- -0.0994999999999998    0.6097999999999997    0.1253000000000001 # N3
-  1.0266999999999999    0.7159999999999997    0.5422999999999998 # N4
-  0.8368000000000000    1.1371000000000000    0.6769000000000001 # N5
-  1.0995000000000001    0.3902000000000002    0.8746999999999999 # N6
-  0.5266999999999997    0.2840000000000001    0.5422999999999998 # N7
-  0.3367999999999998   -0.1370999999999998    0.6769000000000001 # N8
-  0.5994999999999999    0.6097999999999997    0.8746999999999999 # N9
-  0.4733000000000002    0.7159999999999997    0.4577000000000001 # N10
-  0.6632000000000002    1.1371000000000000    0.3230999999999999 # N11
-  0.4005000000000000    0.3902000000000002    0.1253000000000001 # N12
- -0.0052999999999997    0.2704000000000000    0.3753000000000001 # C1
-  0.1156000000000002   -0.0062000000000003    0.2860000000000000 # C2
- -0.0541000000000001    0.4773000000000001    0.1616000000000002 # C3
-  1.0053000000000001    0.7295999999999998    0.6246999999999999 # C4
-  0.8843999999999997    1.0062000000000002    0.7139999999999999 # C5
-  1.0541000000000003    0.5226999999999998    0.8384000000000004 # C6
-  0.5053000000000000    0.2704000000000000    0.6246999999999999 # C7
-  0.3844000000000000   -0.0061999999999996    0.7139999999999999 # C8
-  0.5541000000000000    0.4773000000000001    0.8384000000000004 # C9
-  0.4947000000000000    0.7295999999999998    0.3753000000000001 # C10
-  0.6156000000000003    1.0061999999999995    0.2860000000000000 # C11
-  0.4459000000000001    0.5226999999999998    0.1616000000000002 # C12
diff --git a/test/functional/python/data/monoclinic/POSCAR-013-3 b/test/functional/python/data/monoclinic/POSCAR-013-3
deleted file mode 100644
index 0d3431d44..000000000
--- a/test/functional/python/data/monoclinic/POSCAR-013-3
+++ /dev/null
@@ -1,27 +0,0 @@
-$cell vectors
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- 2 6 12
-Direct
-  0.2500000000000001    0.1470000000000004    0.2499999999999999 # Am1
-  0.7500000000000000    0.8530000000000004    0.7500000000000002 # Am2
-  0.7500000000000000    0.3788999999999997    0.2499999999999999 # Cl1
-  0.0566999999999998    0.8315000000000000    0.2589000000000003 # Cl2
-  0.2500000000000001    0.6211000000000003    0.7500000000000002 # Cl3
-  0.9432999999999996    0.1685000000000002    0.7410999999999998 # Cl4
-  0.4433000000000002    0.8315000000000000    0.2411000000000001 # Cl5
-  0.5566999999999999    0.1685000000000002    0.7589000000000000 # Cl6
-  0.2815999999999996    0.0444999999999999    0.5468000000000004 # O1
-  0.1461999999999999    0.4265000000000002    0.0853999999999997 # O2
-  0.4421000000000000    0.3002000000000003    0.1044000000000003 # O3
-  0.7183999999999993    0.9555000000000002    0.4532000000000004 # O4
-  0.8537999999999997    0.5734999999999998    0.9146000000000003 # O5
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-  0.2183999999999999    0.0444999999999999    0.9532000000000002 # O7
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-  0.7816000000000002    0.9555000000000002    0.0468000000000000 # O10
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diff --git a/test/functional/python/data/monoclinic/POSCAR-014 b/test/functional/python/data/monoclinic/POSCAR-014
deleted file mode 100644
index a29d59475..000000000
--- a/test/functional/python/data/monoclinic/POSCAR-014
+++ /dev/null
@@ -1,33 +0,0 @@
-$cell vectors
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- 2 4 20
-Direct
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-  0.0122999999999998    0.0350000000000001   -0.2670999999999996 # F1
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-  0.2713000000000004   -0.0952999999999999    0.0510000000000000 # F7
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diff --git a/test/functional/python/data/monoclinic/POSCAR-014-2 b/test/functional/python/data/monoclinic/POSCAR-014-2
deleted file mode 100644
index 71c13b440..000000000
--- a/test/functional/python/data/monoclinic/POSCAR-014-2
+++ /dev/null
@@ -1,39 +0,0 @@
-$cell vectors
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-Direct
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diff --git a/test/functional/python/data/monoclinic/POSCAR-015 b/test/functional/python/data/monoclinic/POSCAR-015
deleted file mode 100644
index d507cc16c..000000000
--- a/test/functional/python/data/monoclinic/POSCAR-015
+++ /dev/null
@@ -1,56 +0,0 @@
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-  0.00000000E+00  0.00000000E+00  0.00000000E+00
-  0.00000000E+00  0.00000000E+00  0.00000000E+00
-  0.00000000E+00  0.00000000E+00  0.00000000E+00
-  0.00000000E+00  0.00000000E+00  0.00000000E+00
-  0.00000000E+00  0.00000000E+00  0.00000000E+00
-  0.00000000E+00  0.00000000E+00  0.00000000E+00
-  0.00000000E+00  0.00000000E+00  0.00000000E+00
-  0.00000000E+00  0.00000000E+00  0.00000000E+00
-  0.00000000E+00  0.00000000E+00  0.00000000E+00
-  0.00000000E+00  0.00000000E+00  0.00000000E+00
-  0.00000000E+00  0.00000000E+00  0.00000000E+00
-  0.00000000E+00  0.00000000E+00  0.00000000E+00
-  0.00000000E+00  0.00000000E+00  0.00000000E+00
-  0.00000000E+00  0.00000000E+00  0.00000000E+00
-  0.00000000E+00  0.00000000E+00  0.00000000E+00
-  0.00000000E+00  0.00000000E+00  0.00000000E+00
-  0.00000000E+00  0.00000000E+00  0.00000000E+00
-  0.00000000E+00  0.00000000E+00  0.00000000E+00
-  0.00000000E+00  0.00000000E+00  0.00000000E+00
-  0.00000000E+00  0.00000000E+00  0.00000000E+00
-  0.00000000E+00  0.00000000E+00  0.00000000E+00
-  0.00000000E+00  0.00000000E+00  0.00000000E+00
-  0.00000000E+00  0.00000000E+00  0.00000000E+00
-  0.00000000E+00  0.00000000E+00  0.00000000E+00
diff --git a/test/functional/python/data/monoclinic/POSCAR-015-2 b/test/functional/python/data/monoclinic/POSCAR-015-2
deleted file mode 100644
index 777dc6e50..000000000
--- a/test/functional/python/data/monoclinic/POSCAR-015-2
+++ /dev/null
@@ -1,104 +0,0 @@
-Li8Fe8B8O24
-   1.00000000000000
-     5.1896717218247641    0.0000000000000000   -0.0189686341521314
-     0.0000000000000000    9.1276864679946002    0.0000000000000000
-    -0.2840727811367046    0.0000000000000000   10.3538966582196892
-   8   8   8  24
-Direct
-  0.1680321311868838  0.4921359179247418  0.1552609574603068
-  0.6680321311868838  0.9921359179247418  0.1552609574603068
-  0.8319678688131162  0.4921359179247418  0.3447390425396932
-  0.3319678688131162  0.9921359179247418  0.3447390425396932
-  0.1680321311868838  0.5078640820752582  0.6552609574603068
-  0.6680321311868838  0.0078640820752582  0.6552609574603068
-  0.8319678688131162  0.5078640820752582  0.8447390425396932
-  0.3319678688131162  0.0078640820752582  0.8447390425396932
-  0.1610418360745243  0.1609376151836912  0.1198205759274416
-  0.6610418360745243  0.6609376151836912  0.1198205759274416
-  0.8389581639254757  0.1609376151836912  0.3801794240725584
-  0.3389581639254757  0.6609376151836912  0.3801794240725584
-  0.1610418360745243  0.8390623848163088  0.6198205759274416
-  0.6610418360745243  0.3390623848163088  0.6198205759274416
-  0.8389581639254757  0.8390623848163088  0.8801794240725584
-  0.3389581639254757  0.3390623848163088  0.8801794240725584
-  0.1586401653095066  0.8312293926917533  0.1292794808190365
-  0.6586401653095066  0.3312293926917533  0.1292794808190365
-  0.8413598346904934  0.8312293926917533  0.3707205191809635
-  0.3413598346904934  0.3312293926917533  0.3707205191809635
-  0.1586401653095066  0.1687706073082467  0.6292794808190365
-  0.6586401653095066  0.6687706073082467  0.6292794808190365
-  0.8413598346904934  0.1687706073082467  0.8707205191809635
-  0.3413598346904934  0.6687706073082467  0.8707205191809635
-  0.7983610938570394  0.4602821060692150  0.1441169851547386
-  0.2983610938570394  0.9602821060692150  0.1441169851547386
-  0.2016389061429606  0.4602821060692150  0.3558830148452614
-  0.7016389061429606  0.9602821060692150  0.3558830148452614
-  0.7983610938570394  0.5397178939307850  0.6441169851547315
-  0.2983610938570394  0.0397178939307850  0.6441169851547315
-  0.2016389061429606  0.5397178939307850  0.8558830148452685
-  0.7016389061429606  0.0397178939307850  0.8558830148452685
-  0.8983141053721511  0.8387090739264877  0.0902747669649813
-  0.3983141053721511  0.3387090739264877  0.0902747669649813
-  0.1016858946278489  0.8387090739264877  0.4097252330350187
-  0.6016858946278489  0.3387090739264877  0.4097252330350187
-  0.8983141053721511  0.1612909260735123  0.5902747669649813
-  0.3983141053721511  0.6612909260735123  0.5902747669649813
-  0.1016858946278489  0.1612909260735123  0.9097252330350187
-  0.6016858946278489  0.6612909260735123  0.9097252330350187
-  0.7757662241826537  0.1977398827078076  0.1570560850705860
-  0.2757662241826537  0.6977398827078076  0.1570560850705860
-  0.2242337758173463  0.1977398827078076  0.3429439149294140
-  0.7242337758173463  0.6977398827078076  0.3429439149294140
-  0.7757662241826537  0.8022601172921924  0.6570560850705860
-  0.2757662241826537  0.3022601172921924  0.6570560850705860
-  0.2242337758173463  0.8022601172921924  0.8429439149294140
-  0.7242337758173463  0.3022601172921924  0.8429439149294140
-
-  0.00000000E+00  0.00000000E+00  0.00000000E+00
-  0.00000000E+00  0.00000000E+00  0.00000000E+00
-  0.00000000E+00  0.00000000E+00  0.00000000E+00
-  0.00000000E+00  0.00000000E+00  0.00000000E+00
-  0.00000000E+00  0.00000000E+00  0.00000000E+00
-  0.00000000E+00  0.00000000E+00  0.00000000E+00
-  0.00000000E+00  0.00000000E+00  0.00000000E+00
-  0.00000000E+00  0.00000000E+00  0.00000000E+00
-  0.00000000E+00  0.00000000E+00  0.00000000E+00
-  0.00000000E+00  0.00000000E+00  0.00000000E+00
-  0.00000000E+00  0.00000000E+00  0.00000000E+00
-  0.00000000E+00  0.00000000E+00  0.00000000E+00
-  0.00000000E+00  0.00000000E+00  0.00000000E+00
-  0.00000000E+00  0.00000000E+00  0.00000000E+00
-  0.00000000E+00  0.00000000E+00  0.00000000E+00
-  0.00000000E+00  0.00000000E+00  0.00000000E+00
-  0.00000000E+00  0.00000000E+00  0.00000000E+00
-  0.00000000E+00  0.00000000E+00  0.00000000E+00
-  0.00000000E+00  0.00000000E+00  0.00000000E+00
-  0.00000000E+00  0.00000000E+00  0.00000000E+00
-  0.00000000E+00  0.00000000E+00  0.00000000E+00
-  0.00000000E+00  0.00000000E+00  0.00000000E+00
-  0.00000000E+00  0.00000000E+00  0.00000000E+00
-  0.00000000E+00  0.00000000E+00  0.00000000E+00
-  0.00000000E+00  0.00000000E+00  0.00000000E+00
-  0.00000000E+00  0.00000000E+00  0.00000000E+00
-  0.00000000E+00  0.00000000E+00  0.00000000E+00
-  0.00000000E+00  0.00000000E+00  0.00000000E+00
-  0.00000000E+00  0.00000000E+00  0.00000000E+00
-  0.00000000E+00  0.00000000E+00  0.00000000E+00
-  0.00000000E+00  0.00000000E+00  0.00000000E+00
-  0.00000000E+00  0.00000000E+00  0.00000000E+00
-  0.00000000E+00  0.00000000E+00  0.00000000E+00
-  0.00000000E+00  0.00000000E+00  0.00000000E+00
-  0.00000000E+00  0.00000000E+00  0.00000000E+00
-  0.00000000E+00  0.00000000E+00  0.00000000E+00
-  0.00000000E+00  0.00000000E+00  0.00000000E+00
-  0.00000000E+00  0.00000000E+00  0.00000000E+00
-  0.00000000E+00  0.00000000E+00  0.00000000E+00
-  0.00000000E+00  0.00000000E+00  0.00000000E+00
-  0.00000000E+00  0.00000000E+00  0.00000000E+00
-  0.00000000E+00  0.00000000E+00  0.00000000E+00
-  0.00000000E+00  0.00000000E+00  0.00000000E+00
-  0.00000000E+00  0.00000000E+00  0.00000000E+00
-  0.00000000E+00  0.00000000E+00  0.00000000E+00
-  0.00000000E+00  0.00000000E+00  0.00000000E+00
-  0.00000000E+00  0.00000000E+00  0.00000000E+00
-  0.00000000E+00  0.00000000E+00  0.00000000E+00
diff --git a/test/functional/python/data/monoclinic/POSCAR-015-3 b/test/functional/python/data/monoclinic/POSCAR-015-3
deleted file mode 100644
index 325ca5d91..000000000
--- a/test/functional/python/data/monoclinic/POSCAR-015-3
+++ /dev/null
@@ -1,55 +0,0 @@
-$cell vectors
-1.0
-  9.4129955707903132    0.0000000000000000    0.0000000000000000
-  0.0000000000000000   11.5219945784177114    0.0000000000000000
- -0.0925408600059566    0.0000000000000000    5.0491496501145567
- 12 32 4
-Direct
-  0.2414999999999999    0.0864000000000001    0.2466000000000006 # Ta1
-  0.0000000000000001    0.3299000000000002    0.2500000000000006 # Ta2
-  0.7414999999999995    0.5864000000000003    0.2466000000000006 # Ta3
-  0.4999999999999997    0.8299000000000004    0.2500000000000006 # Ta4
-  0.7584999999999993    0.9136000000000003    0.7534000000000006 # Ta5
- -0.0000000000000001    0.6701000000000001    0.7500000000000006 # Ta6
-  0.2584999999999998    0.4136000000000002    0.7534000000000006 # Ta7
-  0.4999999999999994    0.1701000000000000    0.7500000000000006 # Ta8
-  0.7584999999999996    0.0864000000000001    0.2534000000000005 # Ta9
-  0.2585000000000001    0.5864000000000003    0.2534000000000005 # Ta10
-  0.2414999999999996    0.9136000000000003    0.7466000000000006 # Ta11
-  0.7414999999999997    0.4136000000000002    0.7466000000000006 # Ta12
-  0.3541000000000000    0.4516000000000001    0.4413000000000004 # O1
-  0.3845999999999999    0.1788000000000002    0.4270000000000002 # O2
-  0.1332000000000000    0.4375000000000000    0.0792000000000005 # O3
-  0.1184999999999998    0.1967000000000000    0.1069000000000002 # O4
-  0.8540999999999995    0.9516000000000002    0.4413000000000004 # O5
-  0.8845999999999995    0.6788000000000000    0.4270000000000002 # O6
-  0.6331999999999994    0.9375000000000002    0.0792000000000005 # O7
-  0.6185000000000000    0.6967000000000002    0.1069000000000002 # O8
-  0.6458999999999999    0.5484000000000003    0.5587000000000009 # O9
-  0.6153999999999998    0.8212000000000003    0.5729999999999998 # O10
-  0.8667999999999992    0.5625000000000004    0.9208000000000005 # O11
-  0.8814999999999995    0.8033000000000000    0.8931000000000011 # O12
-  0.1458999999999996    0.0484000000000001    0.5587000000000009 # O13
-  0.1153999999999997    0.3212000000000000    0.5729999999999998 # O14
-  0.3667999999999996    0.0625000000000001    0.9208000000000005 # O15
-  0.3814999999999998    0.3033000000000002    0.8931000000000011 # O16
-  0.6458999999999995    0.4516000000000001    0.0586999999999997 # O17
-  0.6153999999999996    0.1788000000000002    0.0729999999999998 # O18
-  0.8667999999999995    0.4375000000000000    0.4208000000000006 # O19
-  0.8814999999999997    0.1967000000000000    0.3930999999999999 # O20
-  0.1458999999999999    0.9516000000000002    0.0586999999999997 # O21
-  0.1154000000000000    0.6788000000000000    0.0729999999999998 # O22
-  0.3667999999999999    0.9375000000000002    0.4208000000000006 # O23
-  0.3814999999999995    0.6967000000000002    0.3930999999999999 # O24
-  0.3540999999999997    0.5484000000000003    0.9413000000000005 # O25
-  0.3845999999999996    0.8212000000000003    0.9270000000000003 # O26
-  0.1331999999999997    0.5625000000000004    0.5792000000000005 # O27
-  0.1185000000000001    0.8033000000000000    0.6069000000000003 # O28
-  0.8540999999999993    0.0484000000000001    0.9413000000000005 # O29
-  0.8845999999999999    0.3212000000000000    0.9270000000000003 # O30
-  0.6331999999999994    0.0625000000000001    0.5792000000000005 # O31
-  0.6184999999999997    0.3033000000000002    0.6069000000000003 # O32
-  0.0000000000000001    0.8034000000000004    0.2500000000000006 # Li1
-  0.4999999999999997    0.3034000000000001    0.2500000000000006 # Li2
- -0.0000000000000001    0.1966000000000000    0.7500000000000006 # Li3
-  0.4999999999999994    0.6966000000000002    0.7500000000000006 # Li4
diff --git a/test/functional/python/data/monoclinic/unitcell_10.yaml b/test/functional/python/data/monoclinic/unitcell_10.yaml
new file mode 100644
index 000000000..a37092d10
--- /dev/null
+++ b/test/functional/python/data/monoclinic/unitcell_10.yaml
@@ -0,0 +1,25 @@
+space_group:
+  number: 10
+
+unitcell:
+  lattice:
+  - [   10.00000000000000,     0.00000000000000,     0.00000000000000]
+  - [    0.00000000000000,    11.00000000000000,     0.00000000000000]
+  - [   -1.87721358048277,     0.00000000000000,    11.85226008714165]
+  points:
+  - number: 1
+    coordinates: [    0.37199720000000,     0.40875639000000,     0.06329474000000]
+  - number: 2
+    coordinates: [    0.51557400000000,     0.16376790000000,     0.56800529000000]
+  - number: 1
+    coordinates: [   -0.37199720000000,    -0.40875639000000,    -0.06329474000000]
+  - number: 2
+    coordinates: [   -0.51557400000000,    -0.16376790000000,    -0.56800529000000]
+  - number: 1
+    coordinates: [   -0.37199720000000,     0.40875639000000,    -0.06329474000000]
+  - number: 2
+    coordinates: [   -0.51557400000000,     0.16376790000000,    -0.56800529000000]
+  - number: 1
+    coordinates: [    0.37199720000000,    -0.40875639000000,     0.06329474000000]
+  - number: 2
+    coordinates: [    0.51557400000000,    -0.16376790000000,     0.56800529000000]
diff --git a/test/functional/python/data/monoclinic/unitcell_11.yaml b/test/functional/python/data/monoclinic/unitcell_11.yaml
new file mode 100644
index 000000000..424fdc5ea
--- /dev/null
+++ b/test/functional/python/data/monoclinic/unitcell_11.yaml
@@ -0,0 +1,25 @@
+space_group:
+  number: 11
+
+unitcell:
+  lattice:
+  - [   10.00000000000000,     0.00000000000000,     0.00000000000000]
+  - [    0.00000000000000,    11.00000000000000,     0.00000000000000]
+  - [   -1.87721358048277,     0.00000000000000,    11.85226008714165]
+  points:
+  - number: 1
+    coordinates: [    0.37199720000000,     0.40875639000000,     0.06329474000000]
+  - number: 2
+    coordinates: [    0.51557400000000,     0.16376790000000,     0.56800529000000]
+  - number: 1
+    coordinates: [   -0.37199720000000,    -0.40875639000000,    -0.06329474000000]
+  - number: 2
+    coordinates: [   -0.51557400000000,    -0.16376790000000,    -0.56800529000000]
+  - number: 1
+    coordinates: [   -0.37199720000000,     0.90875639000000,    -0.06329474000000]
+  - number: 2
+    coordinates: [   -0.51557400000000,     0.66376790000000,    -0.56800529000000]
+  - number: 1
+    coordinates: [    0.37199720000000,     0.09124361000000,     0.06329474000000]
+  - number: 2
+    coordinates: [    0.51557400000000,     0.33623210000000,     0.56800529000000]
diff --git a/test/functional/python/data/monoclinic/unitcell_12.yaml b/test/functional/python/data/monoclinic/unitcell_12.yaml
new file mode 100644
index 000000000..1a1c30cd1
--- /dev/null
+++ b/test/functional/python/data/monoclinic/unitcell_12.yaml
@@ -0,0 +1,41 @@
+space_group:
+  number: 12
+
+unitcell:
+  lattice:
+  - [   10.00000000000000,     0.00000000000000,     0.00000000000000]
+  - [    0.00000000000000,    11.00000000000000,     0.00000000000000]
+  - [   -1.87721358048277,     0.00000000000000,    11.85226008714165]
+  points:
+  - number: 1
+    coordinates: [    0.37199720000000,     0.40875639000000,     0.06329474000000]
+  - number: 2
+    coordinates: [    0.51557400000000,     0.16376790000000,     0.56800529000000]
+  - number: 1
+    coordinates: [   -0.37199720000000,    -0.40875639000000,    -0.06329474000000]
+  - number: 2
+    coordinates: [   -0.51557400000000,    -0.16376790000000,    -0.56800529000000]
+  - number: 1
+    coordinates: [   -0.37199720000000,     0.40875639000000,    -0.06329474000000]
+  - number: 2
+    coordinates: [   -0.51557400000000,     0.16376790000000,    -0.56800529000000]
+  - number: 1
+    coordinates: [    0.37199720000000,    -0.40875639000000,     0.06329474000000]
+  - number: 2
+    coordinates: [    0.51557400000000,    -0.16376790000000,     0.56800529000000]
+  - number: 1
+    coordinates: [    0.87199720000000,     0.90875639000000,     0.06329474000000]
+  - number: 2
+    coordinates: [    1.01557400000000,     0.66376790000000,     0.56800529000000]
+  - number: 1
+    coordinates: [    0.12800280000000,     0.09124361000000,    -0.06329474000000]
+  - number: 2
+    coordinates: [   -0.01557400000000,     0.33623210000000,    -0.56800529000000]
+  - number: 1
+    coordinates: [    0.12800280000000,     0.90875639000000,    -0.06329474000000]
+  - number: 2
+    coordinates: [   -0.01557400000000,     0.66376790000000,    -0.56800529000000]
+  - number: 1
+    coordinates: [    0.87199720000000,     0.09124361000000,     0.06329474000000]
+  - number: 2
+    coordinates: [    1.01557400000000,     0.33623210000000,     0.56800529000000]
diff --git a/test/functional/python/data/monoclinic/unitcell_13.yaml b/test/functional/python/data/monoclinic/unitcell_13.yaml
new file mode 100644
index 000000000..fdec1a664
--- /dev/null
+++ b/test/functional/python/data/monoclinic/unitcell_13.yaml
@@ -0,0 +1,25 @@
+space_group:
+  number: 13
+
+unitcell:
+  lattice:
+  - [   10.00000000000000,     0.00000000000000,     0.00000000000000]
+  - [    0.00000000000000,    11.00000000000000,     0.00000000000000]
+  - [   -1.87721358048277,     0.00000000000000,    11.85226008714165]
+  points:
+  - number: 1
+    coordinates: [    0.37199720000000,     0.40875639000000,     0.06329474000000]
+  - number: 2
+    coordinates: [    0.51557400000000,     0.16376790000000,     0.56800529000000]
+  - number: 1
+    coordinates: [   -0.37199720000000,    -0.40875639000000,    -0.06329474000000]
+  - number: 2
+    coordinates: [   -0.51557400000000,    -0.16376790000000,    -0.56800529000000]
+  - number: 1
+    coordinates: [   -0.37199720000000,     0.40875639000000,     0.43670526000000]
+  - number: 2
+    coordinates: [   -0.51557400000000,     0.16376790000000,    -0.06800529000000]
+  - number: 1
+    coordinates: [    0.37199720000000,    -0.40875639000000,     0.56329474000000]
+  - number: 2
+    coordinates: [    0.51557400000000,    -0.16376790000000,     1.06800529000000]
diff --git a/test/functional/python/data/monoclinic/unitcell_14.yaml b/test/functional/python/data/monoclinic/unitcell_14.yaml
new file mode 100644
index 000000000..602cecbec
--- /dev/null
+++ b/test/functional/python/data/monoclinic/unitcell_14.yaml
@@ -0,0 +1,25 @@
+space_group:
+  number: 14
+
+unitcell:
+  lattice:
+  - [   10.00000000000000,     0.00000000000000,     0.00000000000000]
+  - [    0.00000000000000,    11.00000000000000,     0.00000000000000]
+  - [   -1.87721358048277,     0.00000000000000,    11.85226008714165]
+  points:
+  - number: 1
+    coordinates: [    0.37199720000000,     0.40875639000000,     0.06329474000000]
+  - number: 2
+    coordinates: [    0.51557400000000,     0.16376790000000,     0.56800529000000]
+  - number: 1
+    coordinates: [   -0.37199720000000,    -0.40875639000000,    -0.06329474000000]
+  - number: 2
+    coordinates: [   -0.51557400000000,    -0.16376790000000,    -0.56800529000000]
+  - number: 1
+    coordinates: [   -0.37199720000000,     0.90875639000000,     0.43670526000000]
+  - number: 2
+    coordinates: [   -0.51557400000000,     0.66376790000000,    -0.06800529000000]
+  - number: 1
+    coordinates: [    0.37199720000000,     0.09124361000000,     0.56329474000000]
+  - number: 2
+    coordinates: [    0.51557400000000,     0.33623210000000,     1.06800529000000]
diff --git a/test/functional/python/data/monoclinic/unitcell_15.yaml b/test/functional/python/data/monoclinic/unitcell_15.yaml
new file mode 100644
index 000000000..3d51c2c12
--- /dev/null
+++ b/test/functional/python/data/monoclinic/unitcell_15.yaml
@@ -0,0 +1,41 @@
+space_group:
+  number: 15
+
+unitcell:
+  lattice:
+  - [   10.00000000000000,     0.00000000000000,     0.00000000000000]
+  - [    0.00000000000000,    11.00000000000000,     0.00000000000000]
+  - [   -1.87721358048277,     0.00000000000000,    11.85226008714165]
+  points:
+  - number: 1
+    coordinates: [    0.37199720000000,     0.40875639000000,     0.06329474000000]
+  - number: 2
+    coordinates: [    0.51557400000000,     0.16376790000000,     0.56800529000000]
+  - number: 1
+    coordinates: [   -0.37199720000000,    -0.40875639000000,    -0.06329474000000]
+  - number: 2
+    coordinates: [   -0.51557400000000,    -0.16376790000000,    -0.56800529000000]
+  - number: 1
+    coordinates: [   -0.37199720000000,     0.40875639000000,     0.43670526000000]
+  - number: 2
+    coordinates: [   -0.51557400000000,     0.16376790000000,    -0.06800529000000]
+  - number: 1
+    coordinates: [    0.37199720000000,    -0.40875639000000,     0.56329474000000]
+  - number: 2
+    coordinates: [    0.51557400000000,    -0.16376790000000,     1.06800529000000]
+  - number: 1
+    coordinates: [    0.87199720000000,     0.90875639000000,     0.06329474000000]
+  - number: 2
+    coordinates: [    1.01557400000000,     0.66376790000000,     0.56800529000000]
+  - number: 1
+    coordinates: [    0.12800280000000,     0.09124361000000,    -0.06329474000000]
+  - number: 2
+    coordinates: [   -0.01557400000000,     0.33623210000000,    -0.56800529000000]
+  - number: 1
+    coordinates: [    0.12800280000000,     0.90875639000000,     0.43670526000000]
+  - number: 2
+    coordinates: [   -0.01557400000000,     0.66376790000000,    -0.06800529000000]
+  - number: 1
+    coordinates: [    0.87199720000000,     0.09124361000000,     0.56329474000000]
+  - number: 2
+    coordinates: [    1.01557400000000,     0.33623210000000,     1.06800529000000]
diff --git a/test/functional/python/data/monoclinic/unitcell_3.yaml b/test/functional/python/data/monoclinic/unitcell_3.yaml
new file mode 100644
index 000000000..ce89a626a
--- /dev/null
+++ b/test/functional/python/data/monoclinic/unitcell_3.yaml
@@ -0,0 +1,17 @@
+space_group:
+  number: 3
+
+unitcell:
+  lattice:
+  - [   10.00000000000000,     0.00000000000000,     0.00000000000000]
+  - [    0.00000000000000,    11.00000000000000,     0.00000000000000]
+  - [   -1.87721358048277,     0.00000000000000,    11.85226008714165]
+  points:
+  - number: 1
+    coordinates: [    0.37199720000000,     0.40875639000000,     0.06329474000000]
+  - number: 2
+    coordinates: [    0.51557400000000,     0.16376790000000,     0.56800529000000]
+  - number: 1
+    coordinates: [   -0.37199720000000,     0.40875639000000,    -0.06329474000000]
+  - number: 2
+    coordinates: [   -0.51557400000000,     0.16376790000000,    -0.56800529000000]
diff --git a/test/functional/python/data/monoclinic/unitcell_4.yaml b/test/functional/python/data/monoclinic/unitcell_4.yaml
new file mode 100644
index 000000000..9a2a21b29
--- /dev/null
+++ b/test/functional/python/data/monoclinic/unitcell_4.yaml
@@ -0,0 +1,17 @@
+space_group:
+  number: 4
+
+unitcell:
+  lattice:
+  - [   10.00000000000000,     0.00000000000000,     0.00000000000000]
+  - [    0.00000000000000,    11.00000000000000,     0.00000000000000]
+  - [   -1.87721358048277,     0.00000000000000,    11.85226008714165]
+  points:
+  - number: 1
+    coordinates: [    0.37199720000000,     0.40875639000000,     0.06329474000000]
+  - number: 2
+    coordinates: [    0.51557400000000,     0.16376790000000,     0.56800529000000]
+  - number: 1
+    coordinates: [   -0.37199720000000,     0.90875639000000,    -0.06329474000000]
+  - number: 2
+    coordinates: [   -0.51557400000000,     0.66376790000000,    -0.56800529000000]
diff --git a/test/functional/python/data/monoclinic/unitcell_5.yaml b/test/functional/python/data/monoclinic/unitcell_5.yaml
new file mode 100644
index 000000000..1620188df
--- /dev/null
+++ b/test/functional/python/data/monoclinic/unitcell_5.yaml
@@ -0,0 +1,25 @@
+space_group:
+  number: 5
+
+unitcell:
+  lattice:
+  - [   10.00000000000000,     0.00000000000000,     0.00000000000000]
+  - [    0.00000000000000,    11.00000000000000,     0.00000000000000]
+  - [   -1.87721358048277,     0.00000000000000,    11.85226008714165]
+  points:
+  - number: 1
+    coordinates: [    0.37199720000000,     0.40875639000000,     0.06329474000000]
+  - number: 2
+    coordinates: [    0.51557400000000,     0.16376790000000,     0.56800529000000]
+  - number: 1
+    coordinates: [   -0.37199720000000,     0.40875639000000,    -0.06329474000000]
+  - number: 2
+    coordinates: [   -0.51557400000000,     0.16376790000000,    -0.56800529000000]
+  - number: 1
+    coordinates: [    0.87199720000000,     0.90875639000000,     0.06329474000000]
+  - number: 2
+    coordinates: [    1.01557400000000,     0.66376790000000,     0.56800529000000]
+  - number: 1
+    coordinates: [    0.12800280000000,     0.90875639000000,    -0.06329474000000]
+  - number: 2
+    coordinates: [   -0.01557400000000,     0.66376790000000,    -0.56800529000000]
diff --git a/test/functional/python/data/monoclinic/unitcell_6.yaml b/test/functional/python/data/monoclinic/unitcell_6.yaml
new file mode 100644
index 000000000..9da8af494
--- /dev/null
+++ b/test/functional/python/data/monoclinic/unitcell_6.yaml
@@ -0,0 +1,17 @@
+space_group:
+  number: 6
+
+unitcell:
+  lattice:
+  - [   10.00000000000000,     0.00000000000000,     0.00000000000000]
+  - [    0.00000000000000,    11.00000000000000,     0.00000000000000]
+  - [   -1.87721358048277,     0.00000000000000,    11.85226008714165]
+  points:
+  - number: 1
+    coordinates: [    0.37199720000000,     0.40875639000000,     0.06329474000000]
+  - number: 2
+    coordinates: [    0.51557400000000,     0.16376790000000,     0.56800529000000]
+  - number: 1
+    coordinates: [    0.37199720000000,    -0.40875639000000,     0.06329474000000]
+  - number: 2
+    coordinates: [    0.51557400000000,    -0.16376790000000,     0.56800529000000]
diff --git a/test/functional/python/data/monoclinic/unitcell_7.yaml b/test/functional/python/data/monoclinic/unitcell_7.yaml
new file mode 100644
index 000000000..9a9acb16a
--- /dev/null
+++ b/test/functional/python/data/monoclinic/unitcell_7.yaml
@@ -0,0 +1,17 @@
+space_group:
+  number: 7
+
+unitcell:
+  lattice:
+  - [   10.00000000000000,     0.00000000000000,     0.00000000000000]
+  - [    0.00000000000000,    11.00000000000000,     0.00000000000000]
+  - [   -1.87721358048277,     0.00000000000000,    11.85226008714165]
+  points:
+  - number: 1
+    coordinates: [    0.37199720000000,     0.40875639000000,     0.06329474000000]
+  - number: 2
+    coordinates: [    0.51557400000000,     0.16376790000000,     0.56800529000000]
+  - number: 1
+    coordinates: [    0.37199720000000,    -0.40875639000000,     0.56329474000000]
+  - number: 2
+    coordinates: [    0.51557400000000,    -0.16376790000000,     1.06800529000000]
diff --git a/test/functional/python/data/monoclinic/unitcell_8.yaml b/test/functional/python/data/monoclinic/unitcell_8.yaml
new file mode 100644
index 000000000..4ccc4487b
--- /dev/null
+++ b/test/functional/python/data/monoclinic/unitcell_8.yaml
@@ -0,0 +1,25 @@
+space_group:
+  number: 8
+
+unitcell:
+  lattice:
+  - [   10.00000000000000,     0.00000000000000,     0.00000000000000]
+  - [    0.00000000000000,    11.00000000000000,     0.00000000000000]
+  - [   -1.87721358048277,     0.00000000000000,    11.85226008714165]
+  points:
+  - number: 1
+    coordinates: [    0.37199720000000,     0.40875639000000,     0.06329474000000]
+  - number: 2
+    coordinates: [    0.51557400000000,     0.16376790000000,     0.56800529000000]
+  - number: 1
+    coordinates: [    0.37199720000000,    -0.40875639000000,     0.06329474000000]
+  - number: 2
+    coordinates: [    0.51557400000000,    -0.16376790000000,     0.56800529000000]
+  - number: 1
+    coordinates: [    0.87199720000000,     0.90875639000000,     0.06329474000000]
+  - number: 2
+    coordinates: [    1.01557400000000,     0.66376790000000,     0.56800529000000]
+  - number: 1
+    coordinates: [    0.87199720000000,     0.09124361000000,     0.06329474000000]
+  - number: 2
+    coordinates: [    1.01557400000000,     0.33623210000000,     0.56800529000000]
diff --git a/test/functional/python/data/monoclinic/unitcell_9.yaml b/test/functional/python/data/monoclinic/unitcell_9.yaml
new file mode 100644
index 000000000..5d19cf19f
--- /dev/null
+++ b/test/functional/python/data/monoclinic/unitcell_9.yaml
@@ -0,0 +1,25 @@
+space_group:
+  number: 9
+
+unitcell:
+  lattice:
+  - [   10.00000000000000,     0.00000000000000,     0.00000000000000]
+  - [    0.00000000000000,    11.00000000000000,     0.00000000000000]
+  - [   -1.87721358048277,     0.00000000000000,    11.85226008714165]
+  points:
+  - number: 1
+    coordinates: [    0.37199720000000,     0.40875639000000,     0.06329474000000]
+  - number: 2
+    coordinates: [    0.51557400000000,     0.16376790000000,     0.56800529000000]
+  - number: 1
+    coordinates: [    0.37199720000000,    -0.40875639000000,     0.56329474000000]
+  - number: 2
+    coordinates: [    0.51557400000000,    -0.16376790000000,     1.06800529000000]
+  - number: 1
+    coordinates: [    0.87199720000000,     0.90875639000000,     0.06329474000000]
+  - number: 2
+    coordinates: [    1.01557400000000,     0.66376790000000,     0.56800529000000]
+  - number: 1
+    coordinates: [    0.87199720000000,     0.09124361000000,     0.56329474000000]
+  - number: 2
+    coordinates: [    1.01557400000000,     0.33623210000000,     1.06800529000000]
diff --git a/test/functional/python/data/orthorhombic/POSCAR-016 b/test/functional/python/data/orthorhombic/POSCAR-016
deleted file mode 100644
index 6b7a0c7ae..000000000
--- a/test/functional/python/data/orthorhombic/POSCAR-016
+++ /dev/null
@@ -1,211 +0,0 @@
-$cell vectors
-1.0
- 10.7049949628503391    0.0000000000000000    0.0000000000000000
-  0.0000000000000000   10.7339949492046287    0.0000000000000000
-  0.0000000000000000    0.0000000000000053   31.6299851167637804
- 48 60 96
-Direct
-  0.2570000000000003    0.0000000000000000    0.0000000000000000 # Cu1
-  0.2570000000000003    0.5000000000000000    0.0000000000000000 # Cu2
-  0.2500000000000003   -0.0000000000000002    0.4999999999999999 # Cu3
-  0.2480000000000001    0.4999999999999998    0.4999999999999999 # Cu4
-  0.9950000000000003    0.2490000000000002    0.1640000000000000 # Cu5
-  0.4890000000000002    0.2499999999999999    0.1630000000000000 # Cu6
-  0.0020000000000003    0.2490000000000001    0.3360000000000000 # Cu7
-  0.4979999999999999    0.2499999999999998    0.3360000000000000 # Cu8
-  0.2520000000000001    0.2450000000000000    0.0859999999999999 # Cu9
-  0.2460000000000004    0.7480000000000000    0.0859999999999999 # Cu10
-  0.2490000000000002    0.2509999999999999    0.4139999999999999 # Cu11
-  0.2510000000000000    0.7509999999999999    0.4150000000000000 # Cu12
-  0.0000000000000000   -0.0000000000000001    0.2500000000000001 # Cu13
-  0.5000000000000002   -0.0000000000000001    0.2500000000000001 # Cu14
-  0.0000000000000000    0.4999999999999999    0.2500000000000001 # Cu15
-  0.5000000000000002    0.4999999999999999    0.2500000000000001 # Cu16
-  0.7430000000000002    0.0000000000000000    0.0000000000000000 # Cu17
-  0.7430000000000002    0.5000000000000000    0.0000000000000000 # Cu18
-  0.7500000000000000   -0.0000000000000002    0.4999999999999999 # Cu19
-  0.7520000000000002    0.4999999999999998    0.4999999999999999 # Cu20
-  0.0050000000000002    0.7510000000000000    0.1640000000000000 # Cu21
-  0.5110000000000001    0.7499999999999998    0.1630000000000000 # Cu22
-  0.9980000000000001    0.7510000000000000    0.3360000000000000 # Cu23
-  0.5020000000000004    0.7500000000000002    0.3360000000000000 # Cu24
-  0.7479999999999997    0.7549999999999999    0.0859999999999999 # Cu25
-  0.7540000000000001    0.2519999999999998    0.0859999999999999 # Cu26
-  0.7510000000000002    0.7490000000000000    0.4139999999999999 # Cu27
-  0.7489999999999999    0.2490000000000001    0.4150000000000000 # Cu28
-  0.9950000000000003    0.7510000000000002    0.8360000000000000 # Cu29
-  0.4890000000000002    0.7499999999999999    0.8370000000000001 # Cu30
-  0.0020000000000003    0.7509999999999998    0.6640000000000000 # Cu31
-  0.4980000000000004    0.7500000000000000    0.6640000000000000 # Cu32
-  0.2520000000000001    0.7550000000000000    0.9140000000000000 # Cu33
-  0.2460000000000004    0.2519999999999999    0.9140000000000000 # Cu34
-  0.2490000000000002    0.7489999999999999    0.5860000000000000 # Cu35
-  0.2510000000000000    0.2490000000000000    0.5850000000000000 # Cu36
-  0.0000000000000000   -0.0000000000000004    0.7500000000000000 # Cu37
-  0.5000000000000002   -0.0000000000000004    0.7500000000000000 # Cu38
-  0.0000000000000000    0.5000000000000002    0.7500000000000000 # Cu39
-  0.5000000000000002    0.5000000000000002    0.7500000000000000 # Cu40
-  0.0050000000000002    0.2489999999999999    0.8360000000000000 # Cu41
-  0.5110000000000001    0.2500000000000001    0.8370000000000001 # Cu42
-  0.9980000000000008    0.2489999999999999    0.6640000000000000 # Cu43
-  0.5020000000000000    0.2499999999999996    0.6640000000000000 # Cu44
-  0.7480000000000002    0.2450000000000001    0.9140000000000000 # Cu45
-  0.7540000000000001    0.7480000000000002    0.9140000000000000 # Cu46
-  0.7510000000000002    0.2509999999999999    0.5860000000000000 # Cu47
-  0.7490000000000003    0.7509999999999998    0.5850000000000000 # Cu48
-  0.0000000000000000    0.2549999999999999    0.0000000000000000 # Fe1
-  0.5000000000000002    0.2590000000000002    0.0000000000000000 # Fe2
-  0.0000000000000000    0.2470000000000002    0.4999999999999999 # Fe3
-  0.5000000000000002    0.2520000000000002    0.4999999999999999 # Fe4
-  0.2510000000000000    0.9990000000000002    0.1650000000000000 # Fe5
-  0.2480000000000001    0.4880000000000002    0.1659999999999999 # Fe6
-  0.2510000000000000    0.9979999999999999    0.3350000000000000 # Fe7
-  0.2490000000000002    0.4990000000000001    0.3340000000000000 # Fe8
-  0.0000000000000000    0.0000000000000000    0.0859999999999999 # Fe9
-  0.5000000000000002    0.0000000000000000    0.0859999999999999 # Fe10
-  0.0000000000000000    0.4999999999999999    0.0859999999999999 # Fe11
-  0.5000000000000002    0.4999999999999999    0.0859999999999999 # Fe12
-  0.0000000000000000   -0.0000000000000002    0.4139999999999999 # Fe13
-  0.5000000000000002   -0.0000000000000002    0.4139999999999999 # Fe14
-  0.0000000000000000    0.4999999999999998    0.4139999999999999 # Fe15
-  0.5000000000000002    0.4999999999999998    0.4139999999999999 # Fe16
-  0.2510000000000000    0.2490000000000002    0.2500000000000001 # Fe17
-  0.2500000000000003    0.7499999999999998    0.2500000000000001 # Fe18
-  0.2510000000000000    0.9990000000000002    0.2500000000000001 # Fe19
-  0.2490000000000002    0.4999999999999999    0.2500000000000001 # Fe20
-  0.0000000000000000    0.0000000000000000    0.0000000000000000 # Fe21
-  0.5000000000000002    0.5000000000000000    0.0000000000000000 # Fe22
-  0.5000000000000002   -0.0000000000000002    0.4999999999999999 # Fe23
-  0.0000000000000000    0.4999999999999998    0.4999999999999999 # Fe24
-  0.0000000000000000    0.7450000000000001    0.0000000000000000 # Fe25
-  0.5000000000000002    0.7410000000000003    0.0000000000000000 # Fe26
-  0.0000000000000000    0.7529999999999998    0.4999999999999999 # Fe27
-  0.5000000000000002    0.7479999999999998    0.4999999999999999 # Fe28
-  0.7489999999999999    0.0010000000000001    0.1650000000000000 # Fe29
-  0.7520000000000002    0.5120000000000001    0.1659999999999999 # Fe30
-  0.7489999999999999    0.0019999999999997    0.3350000000000000 # Fe31
-  0.7510000000000002    0.5010000000000000    0.3340000000000000 # Fe32
-  0.7489999999999999    0.7510000000000000    0.2500000000000001 # Fe33
-  0.7500000000000000    0.2499999999999999    0.2500000000000001 # Fe34
-  0.7489999999999999    0.0010000000000001    0.2500000000000001 # Fe35
-  0.7510000000000002    0.4999999999999999    0.2500000000000001 # Fe36
-  0.2510000000000000    0.0009999999999998    0.8349999999999999 # Fe37
-  0.2480000000000001    0.5119999999999998    0.8340000000000001 # Fe38
-  0.2510000000000000    0.0020000000000001    0.6650000000000000 # Fe39
-  0.2490000000000002    0.5009999999999998    0.6659999999999998 # Fe40
-  0.0000000000000000    0.0000000000000000    0.9140000000000000 # Fe41
-  0.5000000000000002    0.0000000000000000    0.9140000000000000 # Fe42
-  0.0000000000000000    0.5000000000000001    0.9140000000000000 # Fe43
-  0.5000000000000002    0.5000000000000001    0.9140000000000000 # Fe44
-  0.0000000000000000   -0.0000000000000003    0.5860000000000000 # Fe45
-  0.5000000000000002   -0.0000000000000003    0.5860000000000000 # Fe46
-  0.0000000000000000    0.4999999999999997    0.5860000000000000 # Fe47
-  0.5000000000000002    0.4999999999999997    0.5860000000000000 # Fe48
-  0.2510000000000000    0.7509999999999998    0.7500000000000000 # Fe49
-  0.2500000000000003    0.2500000000000001    0.7500000000000000 # Fe50
-  0.2510000000000000    0.0009999999999998    0.7500000000000000 # Fe51
-  0.2490000000000002    0.5000000000000002    0.7500000000000000 # Fe52
-  0.7490000000000003    0.9989999999999999    0.8349999999999999 # Fe53
-  0.7520000000000002    0.4879999999999998    0.8340000000000001 # Fe54
-  0.7490000000000003    0.9979999999999997    0.6650000000000000 # Fe55
-  0.7510000000000002    0.4989999999999999    0.6659999999999998 # Fe56
-  0.7490000000000003    0.2489999999999999    0.7500000000000000 # Fe57
-  0.7500000000000000    0.7500000000000000    0.7500000000000000 # Fe58
-  0.7490000000000003    0.9990000000000000    0.7500000000000000 # Fe59
-  0.7510000000000002    0.5000000000000002    0.7500000000000000 # Fe60
-  0.1190000000000001    0.1269999999999998    0.0420000000000001 # S1
-  0.3799999999999999    0.8700000000000000    0.0420000000000001 # S2
-  0.1230000000000002    0.6280000000000001    0.0420000000000001 # S3
-  0.3789999999999998    0.3730000000000001    0.0420000000000001 # S4
-  0.1240000000000003    0.8690000000000000    0.4580000000000001 # S5
-  0.3750000000000003    0.1320000000000001    0.4580000000000001 # S6
-  0.1260000000000000    0.3690000000000001    0.4580000000000001 # S7
-  0.3759999999999999    0.6300000000000002    0.4580000000000001 # S8
-  0.1280000000000003    0.8760000000000000    0.1250000000000000 # S9
-  0.3710000000000003    0.1240000000000003    0.1250000000000000 # S10
-  0.1289999999999999    0.3760000000000002    0.1250000000000000 # S11
-  0.3730000000000000    0.6230000000000000    0.1250000000000000 # S12
-  0.1280000000000003    0.1219999999999997    0.3750000000000001 # S13
-  0.3740000000000001    0.8740000000000000    0.3750000000000001 # S14
-  0.1280000000000003    0.6240000000000001    0.3750000000000001 # S15
-  0.3720000000000004    0.3770000000000002    0.3750000000000001 # S16
-  0.1260000000000000    0.1219999999999998    0.2080000000000000 # S17
-  0.3780000000000001    0.8760000000000000    0.2080000000000000 # S18
-  0.1230000000000002    0.6230000000000000    0.2080000000000000 # S19
-  0.3730000000000000    0.3799999999999998    0.2080000000000000 # S20
-  0.1260000000000000    0.8750000000000002    0.2920000000000000 # S21
-  0.3759999999999999    0.1240000000000002    0.2920000000000000 # S22
-  0.1260000000000000    0.3770000000000002    0.2920000000000000 # S23
-  0.3740000000000001    0.6249999999999999    0.2920000000000000 # S24
-  0.8810000000000002    0.8730000000000001    0.0420000000000001 # S25
-  0.6199999999999999    0.1299999999999999    0.0420000000000001 # S26
-  0.8770000000000002    0.3719999999999999    0.0420000000000001 # S27
-  0.6210000000000001    0.6269999999999999    0.0420000000000001 # S28
-  0.8760000000000002    0.1309999999999999    0.4580000000000001 # S29
-  0.6250000000000001    0.8679999999999999    0.4580000000000001 # S30
-  0.8739999999999997    0.6310000000000000    0.4580000000000001 # S31
-  0.6240000000000000    0.3700000000000003    0.4580000000000001 # S32
-  0.8720000000000000    0.1240000000000003    0.1250000000000000 # S33
-  0.6290000000000002    0.8760000000000000    0.1250000000000000 # S34
-  0.8710000000000000    0.6240000000000002    0.1250000000000000 # S35
-  0.6269999999999999    0.3769999999999998    0.1250000000000000 # S36
-  0.8720000000000000    0.8779999999999997    0.3750000000000001 # S37
-  0.6260000000000002    0.1260000000000000    0.3750000000000001 # S38
-  0.8720000000000000    0.3760000000000001    0.3750000000000001 # S39
-  0.6279999999999999    0.6229999999999999    0.3750000000000001 # S40
-  0.8739999999999997    0.8779999999999998    0.2080000000000000 # S41
-  0.6220000000000002    0.1240000000000002    0.2080000000000000 # S42
-  0.8770000000000002    0.3770000000000002    0.2080000000000000 # S43
-  0.6269999999999999    0.6199999999999999    0.2080000000000000 # S44
-  0.8739999999999997    0.1249999999999999    0.2920000000000000 # S45
-  0.6240000000000000    0.8760000000000000    0.2920000000000000 # S46
-  0.8739999999999997    0.6230000000000000    0.2920000000000000 # S47
-  0.6260000000000002    0.3749999999999998    0.2920000000000000 # S48
-  0.1190000000000001    0.8730000000000000    0.9579999999999999 # S49
-  0.3800000000000004    0.1300000000000000    0.9579999999999999 # S50
-  0.1230000000000002    0.3719999999999998    0.9579999999999999 # S51
-  0.3790000000000003    0.6270000000000000    0.9579999999999999 # S52
-  0.1240000000000003    0.1309999999999998    0.5420000000000000 # S53
-  0.3750000000000003    0.8679999999999999    0.5420000000000000 # S54
-  0.1260000000000000    0.6310000000000000    0.5420000000000000 # S55
-  0.3759999999999999    0.3699999999999997    0.5420000000000000 # S56
-  0.1280000000000003    0.1239999999999999    0.8749999999999999 # S57
-  0.3710000000000003    0.8759999999999997    0.8749999999999999 # S58
-  0.1290000000000004    0.6239999999999999    0.8749999999999999 # S59
-  0.3730000000000000    0.3769999999999999    0.8749999999999999 # S60
-  0.1280000000000003    0.8779999999999996    0.6250000000000000 # S61
-  0.3740000000000001    0.1259999999999999    0.6250000000000000 # S62
-  0.1280000000000003    0.3759999999999999    0.6250000000000000 # S63
-  0.3720000000000004    0.6229999999999998    0.6250000000000000 # S64
-  0.1260000000000000    0.8779999999999999    0.7919999999999998 # S65
-  0.3780000000000001    0.1239999999999999    0.7919999999999998 # S66
-  0.1230000000000002    0.3769999999999999    0.7919999999999998 # S67
-  0.3730000000000000    0.6200000000000000    0.7919999999999998 # S68
-  0.1260000000000000    0.1250000000000001    0.7079999999999996 # S69
-  0.3760000000000004    0.8759999999999998    0.7079999999999996 # S70
-  0.1260000000000000    0.6229999999999998    0.7079999999999996 # S71
-  0.3740000000000001    0.3750000000000001    0.7079999999999996 # S72
-  0.8810000000000002    0.1269999999999999    0.9579999999999999 # S73
-  0.6200000000000004    0.8700000000000001    0.9579999999999999 # S74
-  0.8770000000000002    0.6280000000000001    0.9579999999999999 # S75
-  0.6210000000000001    0.3730000000000001    0.9579999999999999 # S76
-  0.8760000000000002    0.8690000000000000    0.5420000000000000 # S77
-  0.6250000000000001    0.1320000000000001    0.5420000000000000 # S78
-  0.8740000000000002    0.3690000000000001    0.5420000000000000 # S79
-  0.6240000000000000    0.6300000000000002    0.5420000000000000 # S80
-  0.8720000000000000    0.8759999999999997    0.8749999999999999 # S81
-  0.6290000000000002    0.1239999999999999    0.8749999999999999 # S82
-  0.8710000000000000    0.3759999999999998    0.8749999999999999 # S83
-  0.6270000000000003    0.6229999999999997    0.8749999999999999 # S84
-  0.8720000000000000    0.1220000000000001    0.6250000000000000 # S85
-  0.6260000000000002    0.8739999999999999    0.6250000000000000 # S86
-  0.8720000000000000    0.6240000000000000    0.6250000000000000 # S87
-  0.6279999999999999    0.3770000000000000    0.6250000000000000 # S88
-  0.8740000000000002    0.1220000000000000    0.7919999999999998 # S89
-  0.6220000000000002    0.8759999999999997    0.7919999999999998 # S90
-  0.8770000000000002    0.6229999999999997    0.7919999999999998 # S91
-  0.6270000000000003    0.3800000000000000    0.7919999999999998 # S92
-  0.8740000000000002    0.8750000000000000    0.7079999999999996 # S93
-  0.6240000000000000    0.1240000000000000    0.7079999999999996 # S94
-  0.8740000000000002    0.3770000000000000    0.7079999999999996 # S95
-  0.6260000000000002    0.6250000000000002    0.7079999999999996 # S96
diff --git a/test/functional/python/data/orthorhombic/POSCAR-016-2 b/test/functional/python/data/orthorhombic/POSCAR-016-2
deleted file mode 100644
index 0f5de2781..000000000
--- a/test/functional/python/data/orthorhombic/POSCAR-016-2
+++ /dev/null
@@ -1,19 +0,0 @@
-$cell vectors
-1.0
-  5.6099973602606639    0.0000000000000000    0.0000000000000000
-  0.0000000000000000    5.6699973320281556    0.0000000000000000
-  0.0000000000000000    0.0000000000000000    9.0499957415969732
- 2 2 8
-Direct
-  0.0000000000000000    0.0000000000000000    0.0000000000000000 # Al1
-  0.4999999999999999    0.0000000000000000    0.5000000000000000 # Al2
-  0.0000000000000000    0.5000000000000004    0.0000000000000000 # P1
-  0.0000000000000000    0.0000000000000000    0.5000000000000000 # P2
-  0.1999999999999998    0.2600000000000002    0.1250000000000001 # S1
-  0.7399999999999997    0.8000000000000006    0.6299999999999999 # S2
-  0.8000000000000002    0.7400000000000005    0.1250000000000001 # S3
-  0.2600000000000002    0.2000000000000001    0.6299999999999999 # S4
-  0.1999999999999998    0.7400000000000005    0.8749999999999999 # S5
-  0.7399999999999997    0.2000000000000001    0.3700000000000003 # S6
-  0.8000000000000002    0.2600000000000002    0.8749999999999999 # S7
-  0.2600000000000002    0.8000000000000006    0.3700000000000003 # S8
diff --git a/test/functional/python/data/orthorhombic/POSCAR-017-2 b/test/functional/python/data/orthorhombic/POSCAR-017-2
deleted file mode 100644
index 6193a3b78..000000000
--- a/test/functional/python/data/orthorhombic/POSCAR-017-2
+++ /dev/null
@@ -1,19 +0,0 @@
-$cell vectors
-1.0
-  7.0499966826805140    0.0000000000000000    0.0000000000000000
-  0.0000000000000000    7.8499963062470979    0.0000000000000000
-  0.0000000000000000    0.0000000000000000    4.3299979625541329
- 8 4
-Direct
-  0.1210000000000000    0.2249999999999998    0.0220000000000002 # Ag1
-  0.3929999999999997    0.0000000000000000    0.0000000000000000 # Ag2
-  0.3779999999999998    0.4999999999999997    0.0000000000000000 # Ag3
-  0.8790000000000001    0.7750000000000004    0.5220000000000002 # Ag4
-  0.6070000000000004    0.0000000000000000    0.4999999999999999 # Ag5
-  0.6220000000000004    0.4999999999999997    0.4999999999999999 # Ag6
-  0.1210000000000000    0.7750000000000004    0.9779999999999998 # Ag7
-  0.8790000000000001    0.2249999999999998    0.4779999999999996 # Ag8
-  0.2980000000000000    0.2749999999999999    0.5220000000000002 # Se1
-  0.7020000000000000    0.7250000000000001    0.0220000000000002 # Se2
-  0.2980000000000000    0.7250000000000001    0.4779999999999996 # Se3
-  0.7020000000000000    0.2749999999999999    0.9779999999999998 # Se4
diff --git a/test/functional/python/data/orthorhombic/POSCAR-018 b/test/functional/python/data/orthorhombic/POSCAR-018
deleted file mode 100644
index 36d50d414..000000000
--- a/test/functional/python/data/orthorhombic/POSCAR-018
+++ /dev/null
@@ -1,67 +0,0 @@
-$cell vectors
-1.0
- 13.9949934147679116    0.0000000000000000    0.0000000000000000
-  0.0000000000000000    8.3339960785048817    0.0000000000000000
-  0.0000000000000000    0.0000000000000000    5.0639976171764731
- 8 8 20 24
-Direct
-  0.1251000000000000    1.1164999999999998    0.1035000000000000 # P1
-  0.0690000000000000    0.7899999999999998   -0.0620000000000002 # P2
- -0.1251000000000000    0.8834999999999995    0.1035000000000000 # P3
- -0.0690000000000000    1.2099999999999995   -0.0620000000000002 # P4
-  0.6251000000000002    0.3834999999999998    0.8964999999999999 # P5
-  0.5689999999999998    0.7099999999999997    1.0619999999999989 # P6
-  0.3749000000000002    0.6165000000000002    0.8964999999999999 # P7
-  0.4310000000000002    0.2900000000000001    1.0619999999999989 # P8
-  0.0164999999999999    1.1909999999999996    0.1600999999999996 # N1
-  0.1136999999999999    0.9720000000000001   -0.1179999999999997 # N2
- -0.0164999999999999    0.8089999999999999    0.1600999999999996 # N3
- -0.1136999999999999    1.0279999999999996   -0.1179999999999997 # N4
-  0.5165000000000001    0.3090000000000003    0.8399000000000003 # N5
-  0.6137000000000001    0.5279999999999998    1.1179999999999992 # N6
-  0.4834999999999999    0.6909999999999998    0.8399000000000003 # N7
-  0.3862999999999999    0.4720000000000002    1.1179999999999992 # N8
-  0.1841000000000000    1.2468999999999997   -0.0290000000000004 # O1
-  0.1623000000000001    1.0545999999999998    0.3587000000000001 # O2
-  0.1444000000000001    0.6859999999999999    0.0757000000000000 # O3
-  0.0317999999999999    0.7240000000000003   -0.3160000000000000 # O4
-  0.3483000000000002    0.9619999999999997    0.4801000000000002 # O5
- -0.1841000000000000    0.7530999999999998   -0.0290000000000004 # O6
- -0.1623000000000001    0.9453999999999997    0.3587000000000001 # O7
- -0.1444000000000001    1.3139999999999994    0.0757000000000000 # O8
- -0.0317999999999999    1.2759999999999998   -0.3160000000000000 # O9
-  0.6516999999999998    0.0380000000000002    0.4801000000000002 # O10
-  0.6841000000000003    0.2531000000000000    1.0289999999999990 # O11
-  0.6623000000000000    0.4454000000000000    0.6412999999999998 # O12
-  0.6443999999999999    0.8139999999999998    0.9242999999999998 # O13
-  0.5318000000000002    0.7760000000000001    1.3159999999999998 # O14
-  0.8483000000000002    0.5379999999999999    0.5198999999999998 # O15
-  0.3158999999999998    0.7468999999999999    1.0289999999999990 # O16
-  0.3377000000000001    0.5546000000000000    0.6412999999999998 # O17
-  0.3556000000000001    0.1860000000000003    0.9242999999999998 # O18
-  0.4681999999999999    0.2239999999999999    1.3159999999999998 # O19
-  0.1517000000000000    0.4620000000000001    0.5198999999999998 # O20
-  0.0070000000000002    1.2060000000000000    0.2830000000000001 # H1
-  0.1170000000000001    1.0009999999999997   -0.3180000000000003 # H2
-  0.2300000000000001    0.7160000000000000    0.0529999999999995 # H3
-  0.3600000000000000    0.8770000000000000    0.2500000000000002 # H4
-  0.2800000000000001    0.9899999999999999    0.4259999999999995 # H5
-  0.4180000000000001    1.0149999999999999    0.4669999999999995 # H6
- -0.0069999999999998    0.7940000000000002    0.2830000000000001 # H7
- -0.1170000000000001    0.9989999999999998   -0.3180000000000003 # H8
-  0.7699999999999999    0.2840000000000002    0.0529999999999995 # H9
-  0.6400000000000001    0.1230000000000000    0.2500000000000002 # H10
-  0.7200000000000001    0.0100000000000002    0.4259999999999995 # H11
-  0.5820000000000001   -0.0149999999999999    0.4669999999999995 # H12
-  0.5070000000000001    0.2939999999999997    0.7169999999999997 # H13
-  0.6170000000000000    0.4990000000000002    1.3180000000000003 # H14
-  0.7299999999999999    0.7839999999999998    0.9469999999999991 # H15
-  0.8600000000000002    0.6229999999999997    0.7499999999999996 # H16
-  0.7800000000000002    0.5099999999999999    0.5740000000000003 # H17
-  0.9179999999999999    0.4849999999999998    0.5329999999999994 # H18
-  0.4930000000000000    0.7059999999999996    0.7169999999999997 # H19
-  0.3830000000000001    0.5009999999999999    1.3180000000000003 # H20
-  0.2700000000000001    0.2160000000000001    0.9469999999999991 # H21
-  0.1400000000000002    0.3769999999999997    0.7499999999999996 # H22
-  0.2200000000000001    0.4900000000000002    0.5740000000000003 # H23
-  0.0820000000000001    0.5149999999999997    0.5329999999999994 # H24
diff --git a/test/functional/python/data/orthorhombic/POSCAR-018-2 b/test/functional/python/data/orthorhombic/POSCAR-018-2
deleted file mode 100644
index f6fdda8d3..000000000
--- a/test/functional/python/data/orthorhombic/POSCAR-018-2
+++ /dev/null
@@ -1,39 +0,0 @@
-$cell vectors
-1.0
-  7.3489965419885257    0.0000000000000000    0.0000000000000000
-  0.0000000000000000    7.5149964638785907    0.0000000000000000
-  0.0000000000000000    0.0000000000000000    7.8939962855432588
- 2 2 8 20
-Direct
-  0.0000000000000000    0.0000000000000000    0.9830000000000002 # Ba1
-  0.4999999999999996    0.4999999999999997    0.0169999999999997 # Ba2
-  0.0000000000000000    0.4999999999999997    0.1589999999999999 # Fe1
-  0.4999999999999996    0.0000000000000000    0.8410000000000000 # Fe2
-  0.6889999999999996    0.2240000000000002    0.3219999999999999 # Si1
-  0.2610000000000001    0.1880000000000004    0.2970000000000000 # Si2
-  0.3110000000000004    0.7759999999999997    0.3219999999999999 # Si3
-  0.7390000000000000    0.8119999999999996    0.2970000000000000 # Si4
-  0.1890000000000000    0.2760000000000001    0.6779999999999999 # Si5
-  0.7609999999999997    0.3119999999999999    0.7030000000000000 # Si6
-  0.8110000000000001    0.7239999999999999    0.6779999999999999 # Si7
-  0.2390000000000003    0.6879999999999999    0.7030000000000000 # Si8
-  0.2079999999999997    0.2669999999999998    0.4790000000000001 # O1
-  0.4739999999999996    0.2209999999999997    0.2550000000000003 # O2
-  0.2360000000000003    0.9780000000000002    0.2850000000000003 # O3
-  0.2320000000000000    0.6249999999999999    0.2070000000000001 # O4
-  0.1429999999999999    0.2819999999999998    0.1480000000000000 # O5
-  0.7920000000000003    0.7330000000000002    0.4790000000000001 # O6
-  0.5259999999999997    0.7789999999999995    0.2550000000000003 # O7
-  0.7639999999999997    0.0219999999999998    0.2850000000000003 # O8
-  0.7680000000000000    0.3750000000000001    0.2070000000000001 # O9
-  0.8570000000000001    0.7180000000000001    0.1480000000000000 # O10
-  0.7080000000000001    0.2329999999999998    0.5209999999999998 # O11
-  0.9740000000000000    0.2790000000000000    0.7449999999999997 # O12
-  0.7360000000000000    0.5220000000000001    0.7150000000000003 # O13
-  0.7319999999999997    0.8749999999999998    0.7929999999999998 # O14
-  0.6430000000000002    0.2179999999999998    0.8519999999999999 # O15
-  0.2919999999999999    0.7670000000000002    0.5209999999999998 # O16
-  0.0260000000000001    0.7209999999999999    0.7449999999999997 # O17
-  0.2640000000000001    0.4779999999999999    0.7150000000000003 # O18
-  0.2680000000000003    0.1250000000000003    0.7929999999999998 # O19
-  0.3569999999999997    0.7820000000000001    0.8519999999999999 # O20
diff --git a/test/functional/python/data/orthorhombic/POSCAR-019 b/test/functional/python/data/orthorhombic/POSCAR-019
deleted file mode 100644
index 0381c50f0..000000000
--- a/test/functional/python/data/orthorhombic/POSCAR-019
+++ /dev/null
@@ -1,32 +0,0 @@
-cell
-   1.00000000000000
-     3.5183598274731080    0.0000000000000000    0.0000000000000000
-     0.0000000000000000    3.6304070168529856    0.0000000000000000
-     0.0000000000000000    0.0000000000000000    4.3802740221553069
-   4   8
-Direct
-  0.3644957786015373  0.3291588793038034  0.0046162797490634
-  0.1355042213984628  0.8291588793038178  0.2453837202509365
-  0.6355042213984625  0.6708411206961822  0.5046162797490706
-  0.8644957786015375  0.1708411206962036  0.7453837202509294
-  0.2446454943852583  0.1729234922155920  0.2511000671435190
-  0.2623034245667540  0.6795513892502183  0.4950115114362526
-  0.7553545056147417  0.8270765077843938  0.7511000671435258
-  0.7376965754332457  0.3204486107497891  0.9950115114362594
-  0.7446454943852583  0.3270765077843937  0.4988999328564739
-  0.2553545056147488  0.6729234922155920  0.9988999328564813
-  0.2376965754332460  0.1795513892502111  0.7549884885637406
-  0.7623034245667543  0.8204486107497817  0.2549884885637474
-
-  0.00000000E+00  0.00000000E+00  0.00000000E+00
-  0.00000000E+00  0.00000000E+00  0.00000000E+00
-  0.00000000E+00  0.00000000E+00  0.00000000E+00
-  0.00000000E+00  0.00000000E+00  0.00000000E+00
-  0.00000000E+00  0.00000000E+00  0.00000000E+00
-  0.00000000E+00  0.00000000E+00  0.00000000E+00
-  0.00000000E+00  0.00000000E+00  0.00000000E+00
-  0.00000000E+00  0.00000000E+00  0.00000000E+00
-  0.00000000E+00  0.00000000E+00  0.00000000E+00
-  0.00000000E+00  0.00000000E+00  0.00000000E+00
-  0.00000000E+00  0.00000000E+00  0.00000000E+00
-  0.00000000E+00  0.00000000E+00  0.00000000E+00
diff --git a/test/functional/python/data/orthorhombic/POSCAR-019-2 b/test/functional/python/data/orthorhombic/POSCAR-019-2
deleted file mode 100644
index f7d46dba6..000000000
--- a/test/functional/python/data/orthorhombic/POSCAR-019-2
+++ /dev/null
@@ -1,31 +0,0 @@
-$cell vectors
-1.0
-  4.8089977371646224    0.0000000000000000    0.0000000000000000
-  0.0000000000000000    6.9569967264408987    0.0000000000000000
-  0.0000000000000000    0.0000000000000000    8.4659960163933636
- 4 16 4
-Direct
-  0.0119999999999997    0.1156999999999999    0.1637000000000000 # Y1
-  0.4880000000000002    0.8843000000000002    0.6637000000000000 # Y2
-  0.5119999999999998    0.3843000000000004    0.8362999999999999 # Y3
-  0.9880000000000001    0.6157000000000005    0.3363000000000000 # Y4
-  0.2884000000000000    0.3950999999999996    0.0935000000000002 # O1
-  0.4886999999999999    0.5533000000000002    0.2960999999999998 # O2
-  0.7469000000000005    0.4149000000000002    0.1135000000000000 # O3
-  0.0025000000000000    0.7968999999999998    0.1181999999999998 # O4
-  0.2116000000000000    0.6048999999999997    0.5935000000000004 # O5
-  0.0113000000000001    0.4466999999999998    0.7961000000000005 # O6
-  0.7531000000000003    0.5850999999999997    0.6135000000000000 # O7
-  0.4974999999999999    0.2031000000000001    0.6182000000000004 # O8
-  0.7883999999999999    0.1049000000000000    0.9065000000000004 # O9
-  0.9886999999999997    0.9467000000000002    0.7039000000000001 # O10
-  0.2469000000000006    0.0851000000000001    0.8865000000000000 # O11
-  0.5024999999999999    0.7031000000000004    0.8818000000000001 # O12
-  0.7115999999999999    0.8951000000000001    0.4064999999999998 # O13
-  0.5113000000000000    0.0532999999999998    0.2039000000000001 # O14
-  0.2531000000000004    0.9148999999999999    0.3864999999999999 # O15
-  0.9974999999999998    0.2969000000000003    0.3818000000000001 # O16
-  0.5043000000000003    0.4514000000000001    0.1706999999999998 # C1
-  0.9957000000000006    0.5485999999999999    0.6707000000000005 # C2
-  0.0043000000000003    0.0486000000000002    0.8293000000000003 # C3
-  0.4957000000000007    0.9513999999999998    0.3293000000000002 # C4
diff --git a/test/functional/python/data/orthorhombic/POSCAR-020 b/test/functional/python/data/orthorhombic/POSCAR-020
deleted file mode 100644
index bfe35e47a..000000000
--- a/test/functional/python/data/orthorhombic/POSCAR-020
+++ /dev/null
@@ -1,31 +0,0 @@
-$cell vectors
-1.0
-    8.73999588746492      0.00000000000000      0.00000000000000
-    0.00000000000000      5.04999762376405      0.00000000000000
-    0.00000000000000      0.00000000000000      8.23999612273581
- 8 16
-Direct
-    0.16840000000000      0.53580000000000      0.18850000000000 # Si1
-    0.66840000000000      0.03580000000000      0.18850000000000 # Si2
-    0.83160000000000      0.46420000000000      0.68850000000000 # Si3
-    0.33160000000000      0.96420000000000      0.68850000000000 # Si4
-    0.16840000000000      0.46420000000000      0.81150000000000 # Si5
-    0.66840000000000      0.96420000000000      0.81150000000000 # Si6
-    0.83160000000000      0.53580000000000      0.31150000000000 # Si7
-    0.33160000000000      0.03580000000000      0.31150000000000 # Si8
-    0.33360000000000      0.00000000000000      0.50000000000000 # O1
-    0.00000000000000      0.55970000000000      0.25000000000000 # O2
-    0.25470000000000      0.30290000000000      0.27130000000000 # O3
-    0.83360000000000      0.50000000000000      0.50000000000000 # O4
-    0.50000000000000      0.05970000000000      0.25000000000000 # O5
-    0.75470000000000      0.80290000000000      0.27130000000000 # O6
-    0.66640000000000      0.00000000000000      0.00000000000000 # O7
-    0.00000000000000      0.44030000000000      0.75000000000000 # O8
-    0.74530000000000      0.69710000000000      0.77130000000000 # O9
-    0.16640000000000      0.50000000000000      0.00000000000000 # O10
-    0.50000000000000      0.94030000000000      0.75000000000000 # O11
-    0.24530000000000      0.19710000000000      0.77130000000000 # O12
-    0.25470000000000      0.69710000000000      0.72870000000000 # O13
-    0.75470000000000      0.19710000000000      0.72870000000000 # O14
-    0.74530000000000      0.30290000000000      0.22870000000000 # O15
-    0.24530000000000      0.80290000000000      0.22870000000000 # O16
diff --git a/test/functional/python/data/orthorhombic/POSCAR-021 b/test/functional/python/data/orthorhombic/POSCAR-021
deleted file mode 100644
index f44ba790c..000000000
--- a/test/functional/python/data/orthorhombic/POSCAR-021
+++ /dev/null
@@ -1,29 +0,0 @@
-$cell vectors
-1.0
-  6.3859969951202533    0.0000000000000000    0.0000000000000000
-  0.0000000000000000   10.4299950922493281    0.0000000000000000
-  0.0000000000000000    0.0000000000000000    3.7999982119412707
- 6 16
-Direct
-  0.0000000000000000    0.0000000000000000    0.0000000000000000 # W1
-  0.0000000000000000    0.3240000000000002    0.0000000000000000 # W2
-  0.4999999999999996    0.5000000000000002    0.0000000000000000 # W3
-  0.4999999999999996    0.8240000000000000    0.0000000000000000 # W4
-  0.0000000000000000    0.6759999999999998    0.0000000000000000 # W5
-  0.4999999999999996    0.1760000000000001    0.0000000000000000 # W6
-  0.0000000000000000    0.5000000000000002    0.0000000000000000 # O1
-  0.0000000000000000    0.0000000000000000    0.4999999999999992 # O2
-  0.0000000000000000    0.3020000000000001    0.4999999999999992 # O3
-  0.1570000000000003    0.1519999999999999    0.1500000000000005 # O4
-  0.4999999999999996    0.0000000000000000    0.0000000000000000 # O5
-  0.4999999999999996    0.5000000000000002    0.4999999999999992 # O6
-  0.4999999999999996    0.8019999999999998    0.4999999999999992 # O7
-  0.6569999999999999    0.6520000000000001    0.1500000000000005 # O8
-  0.0000000000000000    0.6979999999999998    0.4999999999999992 # O9
-  0.8429999999999997    0.8480000000000001    0.1500000000000005 # O10
-  0.4999999999999996    0.1980000000000001    0.4999999999999992 # O11
-  0.3430000000000001    0.3479999999999999    0.1500000000000005 # O12
-  0.1570000000000003    0.8480000000000001    0.8499999999999994 # O13
-  0.6569999999999999    0.3479999999999999    0.8499999999999994 # O14
-  0.8429999999999997    0.1519999999999999    0.8499999999999994 # O15
-  0.3430000000000001    0.6520000000000001    0.8499999999999994 # O16
diff --git a/test/functional/python/data/orthorhombic/POSCAR-021-2 b/test/functional/python/data/orthorhombic/POSCAR-021-2
deleted file mode 100644
index 67403e680..000000000
--- a/test/functional/python/data/orthorhombic/POSCAR-021-2
+++ /dev/null
@@ -1,25 +0,0 @@
-$cell vectors
-1.0
-  6.5079969377141520    0.0000000000000000    0.0000000000000000
-  0.0000000000000000   15.1639928647045803    0.0000000000000000
-  0.0000000000000000    0.0000000000000000    6.5179969330087353
- 4 4 2 8
-Direct
-  0.2500000000000002    0.2500000000000001    0.7396999999999997 # Cs1
-  0.7500000000000008    0.7500000000000000    0.7396999999999997 # Cs2
-  0.2500000000000002    0.7500000000000000    0.2603000000000003 # Cs3
-  0.7500000000000000    0.2500000000000001    0.2603000000000003 # Cs4
-  0.0000000000000000    0.0000000000000000    0.5000000000000000 # Ag1
-  0.0000000000000000    0.5000000000000002    0.0000000000000000 # Ag2
-  0.5000000000000004    0.5000000000000002    0.5000000000000000 # Ag3
-  0.5000000000000004    0.0000000000000000    0.0000000000000000 # Ag4
-  0.0000000000000000    0.0000000000000000    0.0000000000000000 # Zr1
-  0.5000000000000004    0.5000000000000002    0.0000000000000000 # Zr2
-  0.7423000000000000    0.3937000000000002    0.7589999999999998 # Te1
-  0.2423000000000003    0.8937000000000000    0.7589999999999998 # Te2
-  0.2577000000000001    0.6063000000000004    0.7589999999999998 # Te3
-  0.7577000000000006    0.1063000000000001    0.7589999999999998 # Te4
-  0.7423000000000006    0.6063000000000004    0.2410000000000001 # Te5
-  0.2423000000000003    0.1063000000000001    0.2410000000000001 # Te6
-  0.2577000000000001    0.3937000000000002    0.2410000000000001 # Te7
-  0.7577000000000006    0.8937000000000000    0.2410000000000001 # Te8
diff --git a/test/functional/python/data/orthorhombic/POSCAR-022 b/test/functional/python/data/orthorhombic/POSCAR-022
deleted file mode 100644
index f050d3e09..000000000
--- a/test/functional/python/data/orthorhombic/POSCAR-022
+++ /dev/null
@@ -1,103 +0,0 @@
-$cell vectors
-1.0
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-  0.0000000000000000   12.8889939351871110    0.0000000000000000
-  0.0000000000000000    0.0000000000000000    5.8307972563650434
- 16 16 64
-Direct
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-  0.2500000000000000    0.2500000000000002    0.0300000000000000 # W3
-  0.0000000000000000    0.5000000000000000    0.4999999999999995 # W4
-  0.0000000000000000    0.5000000000000000    0.0000000000000000 # W5
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-  0.4999999999999999    0.5000000000000000    0.0000000000000000 # W10
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-  0.7500000000000001    0.7500000000000001    0.0300000000000000 # W12
-  0.2500000000000000    0.7500000000000001    0.9700000000000000 # W13
-  0.2500000000000000    0.2500000000000002    0.4699999999999995 # W14
-  0.7500000000000001    0.7500000000000001    0.4699999999999995 # W15
-  0.7500000000000001    0.2500000000000002    0.9700000000000000 # W16
-  0.0120000000000001    0.2500000000000002    0.2500000000000002 # Cr1
-  0.2500000000000000    0.0050000000000001    0.2500000000000002 # Cr2
-  0.0120000000000001    0.7500000000000001    0.7499999999999999 # Cr3
-  0.2500000000000000    0.5050000000000000    0.7499999999999999 # Cr4
-  0.5120000000000001    0.2500000000000002    0.7499999999999999 # Cr5
-  0.7500000000000001    0.0050000000000001    0.7499999999999999 # Cr6
-  0.5120000000000001    0.7500000000000001    0.2500000000000002 # Cr7
-  0.7500000000000001    0.5050000000000000    0.2500000000000002 # Cr8
-  0.9880000000000000    0.7500000000000001    0.2500000000000002 # Cr9
-  0.7500000000000001    0.9949999999999999    0.2500000000000002 # Cr10
-  0.9880000000000000    0.2500000000000002    0.7499999999999999 # Cr11
-  0.7500000000000001    0.4949999999999999    0.7499999999999999 # Cr12
-  0.4880000000000000    0.7500000000000001    0.7499999999999999 # Cr13
-  0.2500000000000000    0.9949999999999999    0.7499999999999999 # Cr14
-  0.4880000000000000    0.2500000000000002    0.2500000000000002 # Cr15
-  0.2500000000000000    0.4949999999999999    0.2500000000000002 # Cr16
-  0.1040000000000000    0.0180000000000001    0.2159999999999996 # O1
-  0.2640000000000001    0.0870000000000002    0.0180000000000002 # O2
-  0.0000000000000000    0.1509999999999998    0.0000000000000000 # O3
-  0.0000000000000000    0.3520000000000001    0.0000000000000000 # O4
-  0.1510000000000001    0.2500000000000002    0.2500000000000002 # O5
-  0.8479999999999998    0.2500000000000002    0.2500000000000002 # O6
-  0.1040000000000000    0.5180000000000000    0.7160000000000001 # O7
-  0.2640000000000001    0.5870000000000002    0.5179999999999997 # O8
-  0.0000000000000000    0.6510000000000002    0.4999999999999995 # O9
-  0.0000000000000000    0.8520000000000001    0.4999999999999995 # O10
-  0.1510000000000001    0.7500000000000001    0.7499999999999999 # O11
-  0.8479999999999998    0.7500000000000001    0.7499999999999999 # O12
-  0.6040000000000001    0.0180000000000001    0.7160000000000001 # O13
-  0.7640000000000001    0.0870000000000002    0.5179999999999997 # O14
-  0.4999999999999999    0.1510000000000002    0.4999999999999995 # O15
-  0.4999999999999999    0.3520000000000001    0.4999999999999995 # O16
-  0.6510000000000002    0.2500000000000002    0.7499999999999999 # O17
-  0.3480000000000002    0.2500000000000002    0.7499999999999999 # O18
-  0.6040000000000001    0.5180000000000000    0.2159999999999996 # O19
-  0.7640000000000001    0.5870000000000002    0.0180000000000002 # O20
-  0.4999999999999999    0.6510000000000002    0.0000000000000000 # O21
-  0.4999999999999999    0.8520000000000001    0.0000000000000000 # O22
-  0.6510000000000002    0.7500000000000001    0.2500000000000002 # O23
-  0.3480000000000002    0.7500000000000001    0.2500000000000002 # O24
-  0.8959999999999997    0.9819999999999999    0.2159999999999996 # O25
-  0.7360000000000000    0.9130000000000001    0.0180000000000002 # O26
-  0.0000000000000000    0.8490000000000001    0.0000000000000000 # O27
-  0.0000000000000000    0.6480000000000002    0.0000000000000000 # O28
-  0.8490000000000000    0.7500000000000001    0.2500000000000002 # O29
-  0.1519999999999999    0.7500000000000001    0.2500000000000002 # O30
-  0.8959999999999997    0.4819999999999999    0.7160000000000001 # O31
-  0.7360000000000000    0.4130000000000002    0.5179999999999997 # O32
-  0.0000000000000000    0.3490000000000001    0.4999999999999995 # O33
-  0.0000000000000000    0.1480000000000002    0.4999999999999995 # O34
-  0.8490000000000000    0.2500000000000002    0.7499999999999999 # O35
-  0.1519999999999999    0.2500000000000002    0.7499999999999999 # O36
-  0.3960000000000000    0.9819999999999999    0.7160000000000001 # O37
-  0.2360000000000000    0.9130000000000001    0.5179999999999997 # O38
-  0.4999999999999999    0.8490000000000001    0.4999999999999995 # O39
-  0.4999999999999999    0.6480000000000002    0.4999999999999995 # O40
-  0.3489999999999999    0.7500000000000001    0.7499999999999999 # O41
-  0.6519999999999998    0.7500000000000001    0.7499999999999999 # O42
-  0.3960000000000000    0.4819999999999999    0.2159999999999996 # O43
-  0.2360000000000000    0.4130000000000002    0.0180000000000002 # O44
-  0.4999999999999999    0.3490000000000001    0.0000000000000000 # O45
-  0.4999999999999999    0.1479999999999998    0.0000000000000000 # O46
-  0.3489999999999999    0.2500000000000002    0.2500000000000002 # O47
-  0.6519999999999998    0.2500000000000002    0.2500000000000002 # O48
-  0.1040000000000000    0.9819999999999999    0.7839999999999994 # O49
-  0.2640000000000001    0.9130000000000001    0.9819999999999999 # O50
-  0.1040000000000000    0.4819999999999999    0.2839999999999999 # O51
-  0.2640000000000001    0.4130000000000002    0.4820000000000003 # O52
-  0.6040000000000001    0.9819999999999999    0.2839999999999999 # O53
-  0.7640000000000001    0.9130000000000001    0.4820000000000003 # O54
-  0.6040000000000001    0.4819999999999999    0.7839999999999994 # O55
-  0.7640000000000001    0.4130000000000002    0.9819999999999999 # O56
-  0.8959999999999997    0.0180000000000001    0.7839999999999994 # O57
-  0.7360000000000000    0.0870000000000002    0.9819999999999999 # O58
-  0.8959999999999997    0.5180000000000000    0.2839999999999999 # O59
-  0.7360000000000000    0.5870000000000002    0.4820000000000003 # O60
-  0.3960000000000000    0.0180000000000001    0.2839999999999999 # O61
-  0.2360000000000000    0.0870000000000002    0.4820000000000003 # O62
-  0.3960000000000000    0.5180000000000000    0.7839999999999994 # O63
-  0.2360000000000000    0.5870000000000002    0.9819999999999999 # O64
diff --git a/test/functional/python/data/orthorhombic/POSCAR-023 b/test/functional/python/data/orthorhombic/POSCAR-023
deleted file mode 100644
index 0b7ea385f..000000000
--- a/test/functional/python/data/orthorhombic/POSCAR-023
+++ /dev/null
@@ -1,73 +0,0 @@
-$cell vectors
-1.0
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-  0.0000000000000000   10.1749952122374818    0.0000000000000000
-  0.0000000000000000    0.0000000000000000   10.1739952127080233
- 24 2 40
-Direct
-  0.1821000000000001    0.3242000000000002    0.4841999999999999 # Bi1
-  0.3237000000000002    0.4842999999999998    0.1818000000000001 # Bi2
-  0.4839999999999999    0.1824000000000002    0.3239000000000001 # Bi3
-  0.6820999999999998    0.8242000000000004    0.9841999999999996 # Bi4
-  0.8236999999999999    0.9842999999999995    0.6817999999999999 # Bi5
-  0.9839999999999995    0.6823999999999999    0.8239000000000000 # Bi6
-  0.8179000000000000    0.6757999999999997    0.4841999999999999 # Bi7
-  0.6762999999999999    0.5157000000000002    0.1818000000000001 # Bi8
-  0.5160000000000002    0.8175999999999999    0.3239000000000001 # Bi9
-  0.3178999999999997    0.1758000000000000    0.9841999999999996 # Bi10
-  0.1763000000000002    0.0156999999999999    0.6817999999999999 # Bi11
-  0.0159999999999999    0.3176000000000000    0.8239000000000000 # Bi12
-  0.1821000000000001    0.6757999999999997    0.5157999999999997 # Bi13
-  0.3237000000000002    0.5157000000000002    0.8181999999999999 # Bi14
-  0.4839999999999999    0.8175999999999999    0.6760999999999999 # Bi15
-  0.6820999999999998    0.1758000000000000    0.0157999999999999 # Bi16
-  0.8236999999999999    0.0156999999999999    0.3182000000000001 # Bi17
-  0.9839999999999995    0.3176000000000000    0.1761000000000001 # Bi18
-  0.8179000000000000    0.3242000000000002    0.5157999999999997 # Bi19
-  0.6762999999999999    0.4843000000000003    0.8181999999999999 # Bi20
-  0.5159999999999997    0.1824000000000002    0.6760999999999999 # Bi21
-  0.3178999999999997    0.8241999999999999    0.0157999999999999 # Bi22
-  0.1763000000000002    0.9842999999999995    0.3182000000000001 # Bi23
-  0.0159999999999999    0.6823999999999999    0.1761000000000001 # Bi24
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-  0.4999999999999998    0.4999999999999997    0.4999999999999998 # Ga2
-  0.2449999999999999    0.3640000000000000    0.0100000000000000 # O1
-  0.4879999999999999    0.7469999999999999    0.1360000000000001 # O2
-  0.3080000000000002    0.3030000000000002    0.3069999999999997 # O3
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-  0.9879999999999997    0.2469999999999997    0.6359999999999998 # O7
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-  0.5980000000000001    0.5939999999999996    0.6009999999999999 # O9
-  0.8699999999999999    0.5110000000000000    0.7460000000000000 # O10
-  0.7549999999999996    0.6360000000000000    0.0100000000000000 # O11
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- -0.0979999999999999   -0.0939999999999999    0.1010000000000001 # O14
-  0.6300000000000000    0.9889999999999998    0.2459999999999998 # O15
-  0.2549999999999998    0.1360000000000003    0.5099999999999997 # O16
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-  0.0979999999999999   -0.0939999999999999   -0.1010000000000001 # O24
-  0.3700000000000001    0.9889999999999998    0.7539999999999997 # O25
-  0.7449999999999997    0.1360000000000003    0.4899999999999997 # O26
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-  0.5980000000000001    0.4060000000000003    0.3989999999999996 # O29
-  0.8699999999999999    0.4890000000000000    0.2540000000000000 # O30
-  0.7549999999999996    0.3640000000000000    0.9899999999999994 # O31
-  0.5120000000000001    0.7469999999999999    0.8639999999999999 # O32
-  0.6919999999999998    0.3030000000000002    0.6929999999999997 # O33
- -0.0979999999999999    0.0939999999999999   -0.1010000000000001 # O34
-  0.6300000000000000    0.0110000000000002    0.7539999999999997 # O35
-  0.2549999999999998    0.8639999999999999    0.4899999999999997 # O36
-  0.0119999999999998    0.2469999999999997    0.3640000000000002 # O37
-  0.1920000000000001    0.8029999999999998    0.1930000000000000 # O38
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diff --git a/test/functional/python/data/orthorhombic/POSCAR-023-2 b/test/functional/python/data/orthorhombic/POSCAR-023-2
deleted file mode 100644
index e2a6d1a28..000000000
--- a/test/functional/python/data/orthorhombic/POSCAR-023-2
+++ /dev/null
@@ -1,51 +0,0 @@
-$cell vectors
-1.0
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- 6 2 12 8 16
-Direct
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-  0.0000000000000000    0.1871000000000002    0.5000000000000004 # Cs2
-  0.5000000000000003    0.5000000000000000    0.5000000000000004 # Cs3
-  0.5000000000000003    0.6871000000000003    0.0000000000000000 # Cs4
-  0.0000000000000000    0.8129000000000002    0.5000000000000004 # Cs5
-  0.5000000000000003    0.3129000000000001    0.0000000000000000 # Cs6
-  0.0000000000000000    0.5000000000000000    0.0000000000000000 # V1
-  0.5000000000000003    0.0000000000000000    0.5000000000000004 # V2
-  0.2420000000000003    0.1574000000000002    0.9970000000000002 # Cl1
-  0.2164000000000003    0.0000000000000000    0.5000000000000004 # Cl2
-  0.7420000000000007    0.6574000000000000    0.4969999999999998 # Cl3
- -0.2835999999999999    0.5000000000000000    0.0000000000000000 # Cl4
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-  0.5000000000000003   -0.0794000000000001    0.2716000000000003 # O8
- -0.0939999999999999    0.3968000000000001    0.3005000000000002 # H1
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-  0.4060000000000003   -0.1032000000000000    0.8005000000000007 # H3
-  0.5932999999999999   -0.1017000000000001    0.8172000000000000 # H4
-  0.0939999999999999    0.6032000000000000    0.3005000000000002 # H5
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- -0.0939999999999999    0.6032000000000000   -0.3005000000000002 # H9
-  0.0933000000000003    0.6017000000000001   -0.3171999999999996 # H10
-  0.4060000000000003    0.1032000000000000    0.1995000000000003 # H11
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-  0.0939999999999999    0.3968000000000001   -0.3005000000000002 # H13
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-  0.4067000000000000   -0.1017000000000001    0.1827999999999999 # H16
diff --git a/test/functional/python/data/orthorhombic/POSCAR-024 b/test/functional/python/data/orthorhombic/POSCAR-024
deleted file mode 100644
index dedf38db1..000000000
--- a/test/functional/python/data/orthorhombic/POSCAR-024
+++ /dev/null
@@ -1,51 +0,0 @@
-$cell vectors
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- 8 4 4 28
-Direct
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-  0.6849999999999997    0.1111999999999998    0.3208999999999996 # F11
-  0.5010000000000004    0.5851999999999997    0.4708999999999997 # F12
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-  0.3150000000000002    0.6112000000000002    0.1791000000000003 # F18
-  0.5000000000000003    0.2500000000000002    0.6136999999999999 # F19
-  0.4989999999999996    0.0851999999999999    0.0291000000000003 # F20
-  0.6829999999999997    0.1140999999999999    0.3181999999999999 # F21
-  0.8149999999999998    0.1111999999999998    0.6790999999999996 # F22
-  0.5010000000000004    0.4147999999999999    0.0291000000000003 # F23
-  0.3170000000000002    0.3858999999999999    0.3181999999999999 # F24
-  0.1850000000000002    0.3888000000000000    0.6790999999999996 # F25
-  0.0010000000000000    0.9148000000000003    0.5290999999999995 # F26
-  0.8169999999999998    0.8858999999999998    0.8181999999999999 # F27
-  0.6850000000000005    0.8888000000000004    0.1791000000000003 # F28
diff --git a/test/functional/python/data/orthorhombic/POSCAR-024-2 b/test/functional/python/data/orthorhombic/POSCAR-024-2
deleted file mode 100644
index 8f9c86ac4..000000000
--- a/test/functional/python/data/orthorhombic/POSCAR-024-2
+++ /dev/null
@@ -1,111 +0,0 @@
-$cell vectors
-1.0
- 15.8719925315610091    0.0000000000000000    0.0000000000000000
-  0.0000000000000000   15.9219925080339237    0.0000000000000000
-  0.0000000000000000    0.0000000000000000   12.8849939370692823
- 8 80 16
-Direct
-  0.5000000000000001    0.2500000000000001    0.8740999999999998 # Pd1
-  0.5000000000000001    0.7499999999999998    0.1255000000000001 # Pd2
-  0.0000000000000000    0.7499999999999998    0.3741000000000000 # Pd3
-  0.9999999999999996    0.2500000000000001    0.6254999999999997 # Pd4
-  0.5000000000000001    0.7500000000000001    0.6258999999999999 # Pd5
-  0.5000000000000001    0.2500000000000001    0.3745000000000001 # Pd6
-  0.0000000000000000    0.2499999999999998    0.1259000000000002 # Pd7
-  0.9999999999999999    0.7500000000000001    0.8744999999999997 # Pd8
-  0.4404000000000001    0.3931000000000000    0.8712999999999997 # Se1
-  0.5490000000000002    0.4878999999999999    0.8394999999999998 # Se2
-  0.6432000000000001    0.3090000000000000    0.8777000000000001 # Se3
-  0.7383999999999996    0.2014000000000000    0.9086999999999998 # Se4
-  0.5111999999999999    0.5960999999999999    0.1305000000000002 # Se5
-  0.8567999999999996    0.4439000000000001    0.5698000000000000 # Se6
-  0.7640999999999999    0.4321999999999998    0.7126999999999998 # Se7
-  0.6546000000000000    0.7592000000000001    0.1210999999999998 # Se8
-  0.6955999999999999    0.8936999999999998    0.1818999999999999 # Se9
-  0.8177999999999999    0.0136000000000000    0.5387000000000000 # Se10
-  0.9403999999999999    0.8930999999999999    0.3712999999999999 # Se11
-  0.0490000000000000    0.9878999999999998    0.3395000000000001 # Se12
-  0.1432000000000002    0.8089999999999999    0.3776999999999999 # Se13
-  0.2383999999999999    0.7013999999999999    0.4087000000000002 # Se14
-  0.0112000000000001    0.0960999999999999    0.6304999999999998 # Se15
-  0.3568000000000000    0.9438999999999997    0.0697999999999999 # Se16
-  0.2640999999999998    0.9321999999999997    0.2126999999999997 # Se17
-  0.1545999999999995    0.2592000000000000    0.6210999999999999 # Se18
-  0.1955999999999995    0.3936999999999999    0.6818999999999997 # Se19
-  0.3178000000000000    0.5136000000000001    0.0386999999999997 # Se20
-  0.5595999999999999    0.1068999999999999    0.8712999999999997 # Se21
-  0.4510000000000001    0.0121000000000000    0.8394999999999998 # Se22
-  0.3568000000000000    0.1909999999999999    0.8777000000000001 # Se23
-  0.2616000000000002    0.2985999999999999    0.9086999999999998 # Se24
-  0.4888000000000000    0.9038999999999998    0.1305000000000002 # Se25
-  0.1431999999999999    0.0561000000000001    0.5698000000000000 # Se26
-  0.2359000000000000    0.0678000000000002    0.7126999999999998 # Se27
-  0.3454000000000000    0.7407999999999998    0.1210999999999998 # Se28
-  0.3043999999999999    0.6063000000000000    0.1818999999999999 # Se29
-  0.1821999999999998    0.4863999999999999    0.5387000000000000 # Se30
-  0.0596000000000000    0.6068999999999998    0.3712999999999999 # Se31
-  0.9509999999999998    0.5120999999999999    0.3395000000000001 # Se32
-  0.8567999999999999    0.6909999999999997    0.3776999999999999 # Se33
-  0.7615999999999999    0.7985999999999998    0.4087000000000002 # Se34
-  0.9887999999999998    0.4039000000000000    0.6304999999999998 # Se35
-  0.6432000000000001    0.5560999999999999    0.0697999999999999 # Se36
-  0.7359000000000001    0.5678000000000001    0.2126999999999997 # Se37
-  0.8454000000000000    0.2408000000000002    0.6210999999999999 # Se38
-  0.8044000000000001    0.1063000000000000    0.6818999999999997 # Se39
-  0.6822000000000003    0.9863999999999999    0.0386999999999997 # Se40
-  0.4404000000000001    0.6068999999999998    0.6286999999999999 # Se41
-  0.5490000000000002    0.5120999999999999    0.6604999999999999 # Se42
-  0.6432000000000001    0.6910000000000001    0.6222999999999995 # Se43
-  0.7383999999999996    0.7985999999999998    0.5912999999999997 # Se44
-  0.5111999999999999    0.4039000000000000    0.3695000000000000 # Se45
-  0.8567999999999996    0.5560999999999999    0.9302000000000000 # Se46
-  0.7640999999999999    0.5678000000000001    0.7872999999999998 # Se47
-  0.6546000000000000    0.2408000000000002    0.3788999999999999 # Se48
-  0.6955999999999999    0.1063000000000000    0.3180999999999999 # Se49
-  0.8178000000000002    0.9863999999999999    0.9612999999999996 # Se50
-  0.9403999999999999    0.1068999999999999    0.1287000000000002 # Se51
-  0.0490000000000000    0.0121000000000000    0.1604999999999996 # Se52
-  0.1431999999999999    0.1909999999999999    0.1222999999999999 # Se53
-  0.2383999999999999    0.2985999999999999    0.0913000000000000 # Se54
-  0.0112000000000001    0.9038999999999998    0.8694999999999998 # Se55
-  0.3568000000000000    0.0561000000000001    0.4301999999999999 # Se56
-  0.2640999999999998    0.0678000000000002    0.2873000000000001 # Se57
-  0.1545999999999995    0.7408000000000001    0.8789000000000000 # Se58
-  0.1955999999999995    0.6063000000000000    0.8181000000000000 # Se59
-  0.3178000000000000    0.4863999999999999    0.4612999999999999 # Se60
-  0.0596000000000000    0.3931000000000000    0.1287000000000002 # Se61
-  0.9509999999999998    0.4878999999999999    0.1604999999999996 # Se62
-  0.8567999999999999    0.3090000000000000    0.1222999999999999 # Se63
-  0.7615999999999999    0.2014000000000000    0.0913000000000000 # Se64
-  0.9887999999999998    0.5960999999999999    0.8694999999999998 # Se65
-  0.6432000000000001    0.4439000000000001    0.4301999999999999 # Se66
-  0.7359000000000001    0.4321999999999998    0.2873000000000001 # Se67
-  0.8454000000000000    0.7592000000000001    0.8789000000000000 # Se68
-  0.8044000000000001    0.8936999999999998    0.8181000000000000 # Se69
-  0.6821999999999999    0.0136000000000000    0.4612999999999999 # Se70
-  0.5595999999999999    0.8930999999999999    0.6286999999999999 # Se71
-  0.4510000000000001    0.9878999999999998    0.6604999999999999 # Se72
-  0.3568000000000002    0.8089999999999999    0.6222999999999995 # Se73
-  0.2616000000000002    0.7013999999999999    0.5912999999999997 # Se74
-  0.4888000000000000    0.0960999999999999    0.3695000000000000 # Se75
-  0.1432000000000002    0.9439000000000001    0.9302000000000000 # Se76
-  0.2359000000000000    0.9322000000000001    0.7872999999999998 # Se77
-  0.3454000000000000    0.2592000000000000    0.3788999999999999 # Se78
-  0.3043999999999999    0.3936999999999999    0.3180999999999999 # Se79
-  0.1821999999999998    0.5136000000000001    0.9612999999999996 # Se80
-  0.0944999999999999    0.8480999999999996    0.6303999999999997 # K1
-  0.4032999999999999    0.6590000000000000    0.8702000000000000 # K2
-  0.5945000000000000    0.3481000000000001    0.1303999999999999 # K3
-  0.9032999999999999    0.1590000000000001    0.3702000000000000 # K4
-  0.9055000000000001    0.6519000000000001    0.6303999999999997 # K5
-  0.5966999999999999    0.8410000000000001    0.8702000000000000 # K6
-  0.4054999999999998    0.1519000000000002    0.1303999999999999 # K7
-  0.0967000000000001    0.3409999999999998    0.3702000000000000 # K8
-  0.0944999999999999    0.1519000000000002    0.8695999999999996 # K9
-  0.4032999999999999    0.3409999999999998    0.6297999999999999 # K10
-  0.5945000000000000    0.6519000000000001    0.3695999999999999 # K11
-  0.9032999999999999    0.8409999999999997    0.1298000000000001 # K12
-  0.4054999999999998    0.8480999999999996    0.3695999999999999 # K13
-  0.0967000000000001    0.6590000000000000    0.1298000000000001 # K14
-  0.9055000000000001    0.3481000000000001    0.8695999999999996 # K15
-  0.5966999999999999    0.1590000000000001    0.6297999999999999 # K16
diff --git a/test/functional/python/data/orthorhombic/POSCAR-025 b/test/functional/python/data/orthorhombic/POSCAR-025
deleted file mode 100644
index f36b4df9f..000000000
--- a/test/functional/python/data/orthorhombic/POSCAR-025
+++ /dev/null
@@ -1,9 +0,0 @@
-$cell vectors
-1.0
-  2.9189986264885719    0.0000000000000000    0.0000000000000000
-  0.0000000000000000    5.6179973564963293    0.0000000000000000
-  0.0000000000000000    0.0000000000000000    3.0659985573189306
- 1 1
-Direct
-  0.0000000000000000    0.0000000000000000    0.0000000000000000 # In1
-  0.0000000000000000    0.5000000000000003    0.2499999999999991 # Sb1
diff --git a/test/functional/python/data/orthorhombic/POSCAR-025-2 b/test/functional/python/data/orthorhombic/POSCAR-025-2
deleted file mode 100644
index 04e8dff38..000000000
--- a/test/functional/python/data/orthorhombic/POSCAR-025-2
+++ /dev/null
@@ -1,27 +0,0 @@
-$cell vectors
-1.0
-  8.2032961400046887    0.0000000000000000    0.0000000000000000
-  0.0000000000000000    5.7675972861032818    0.0000000000000000
-  0.0000000000000000    0.0000000000000000    5.8488972478482379
- 2 2 4 12
-Direct
-  0.0000000000000000    0.0000000000000000    0.9499999999999995 # W1
-  0.5000000000000000    0.5000000000000000    0.4999999999999995 # W2
-  0.0000000000000000    0.5000000000000000    0.4500000000000000 # Ca1
-  0.5000000000000000    0.0000000000000000    0.0000000000000000 # Ca2
-  0.2600000000000003    0.0000000000000000    0.4999999999999995 # Sr1
-  0.2500000000000000    0.5000000000000000    0.0099999999999998 # Sr2
-  0.7400000000000003    0.0000000000000000    0.4999999999999995 # Sr3
-  0.7500000000000000    0.5000000000000000    0.0099999999999998 # Sr4
-  0.0000000000000000    0.2300000000000006    1.1799999999999993 # O1
-  0.0000000000000000   -0.2299999999999997    0.7199999999999998 # O2
-  0.5000000000000000    0.2700000000000004    0.2699999999999997 # O3
-  0.5000000000000000    0.2700000000000004    0.7299999999999994 # O4
-  0.2300000000000000    0.0000000000000000    0.9499999999999995 # O5
-  0.2700000000000000    0.5000000000000000    0.4999999999999995 # O6
-  0.0000000000000000   -0.2299999999999997    1.1799999999999993 # O7
-  0.0000000000000000    0.2299999999999997    0.7199999999999998 # O8
-  0.5000000000000000    0.7299999999999998    0.2699999999999997 # O9
-  0.5000000000000000    0.7299999999999998    0.7299999999999994 # O10
- -0.2300000000000000    0.0000000000000000    0.9499999999999995 # O11
-  0.7299999999999999    0.5000000000000000    0.4999999999999995 # O12
diff --git a/test/functional/python/data/orthorhombic/POSCAR-026 b/test/functional/python/data/orthorhombic/POSCAR-026
deleted file mode 100644
index 98baf9b97..000000000
--- a/test/functional/python/data/orthorhombic/POSCAR-026
+++ /dev/null
@@ -1,29 +0,0 @@
-$cell vectors
-1.0
- 11.1499947534592501    0.0000000000000000    0.0000000000000000
-  0.0000000000000000   11.5099945840642164    0.0000000000000000
-  0.0000000000000000    0.0000000000000000    4.0099981131274962
- 6 2 2 12
-Direct
-  0.9190000000000002    0.0329999999999999    0.0000000000000000 # Bi1
-  0.4340000000000002    0.4909999999999998    0.5000000000000000 # Bi2
-  0.2080000000000001    0.1619999999999999    0.5000000000000000 # Bi3
-  0.0809999999999998    0.5330000000000001    0.0000000000000000 # Bi4
-  0.5660000000000002    0.9909999999999999    0.5000000000000000 # Bi5
-  0.7920000000000004    0.6620000000000000    0.5000000000000000 # Bi6
-  0.7480000000000003    0.3360000000000002    0.0000000000000000 # Pb1
-  0.2520000000000002    0.8360000000000000    0.0000000000000000 # Pb2
-  0.4440000000000002    0.2490000000000000    0.0000000000000000 # Cu1
-  0.5560000000000002    0.7489999999999998    0.0000000000000000 # Cu2
-  0.8740000000000002    0.4510000000000001    0.5000000000000000 # S1
-  0.3560000000000001    0.0589999999999999    0.0000000000000000 # S2
-  0.8560000000000000    0.1080000000000001    0.5000000000000000 # S3
-  0.2960000000000001    0.3939999999999998    0.0000000000000000 # S4
-  0.0340000000000000    0.2269999999999998    0.0000000000000000 # S5
-  0.5640000000000002    0.2990000000000000    0.5000000000000000 # S6
-  0.1260000000000000    0.9510000000000000    0.5000000000000000 # S7
-  0.6440000000000002    0.5589999999999996    0.0000000000000000 # S8
-  0.1440000000000000    0.6079999999999998    0.5000000000000000 # S9
-  0.7040000000000003    0.8940000000000002    0.0000000000000000 # S10
-  0.9659999999999999    0.7270000000000001    0.0000000000000000 # S11
-  0.4360000000000001    0.7989999999999998    0.5000000000000000 # S12
diff --git a/test/functional/python/data/orthorhombic/POSCAR-026-2 b/test/functional/python/data/orthorhombic/POSCAR-026-2
deleted file mode 100644
index 303088d3b..000000000
--- a/test/functional/python/data/orthorhombic/POSCAR-026-2
+++ /dev/null
@@ -1,41 +0,0 @@
-$cell vectors
-1.0
-  8.6489959302842170    0.0000000000000000    0.0000000000000000
-  0.0000000000000000    8.1759961528504821    0.0000000000000000
-  0.0000000000000000    0.0000000000000000    7.4452964966753532
- 2 6 26
-Direct
-  0.6959000000000006    0.4999999999999999    0.1041000000000000 # Rb1
-  0.1958999999999999    0.4999999999999999    0.8958999999999999 # Rb2
-  0.0000000000000000    0.0000000000000000    0.1081999999999998 # Th1
-  0.8343000000000005    0.2528000000000000    0.6020000000000000 # Th2
-  0.5000000000000000    0.0000000000000000    0.8918000000000001 # Th3
-  0.3343000000000003    0.7472000000000000    0.3979999999999999 # Th4
-  0.3343000000000003    0.2528000000000000    0.3979999999999999 # Th5
-  0.8343000000000005    0.7472000000000000    0.6020000000000000 # Th6
-  0.8480000000000003    0.4999999999999999    0.4530000000000001 # F1
-  0.5960000000000005    0.3020000000000002    0.4520000000000000 # F2
-  0.1440000000000000    0.7439999999999998    0.1729999999999998 # F3
-  0.4570000000000001    0.8030000000000000    0.1110000000000000 # F4
-  0.8650000000000005    0.1760000000000003    0.3039999999999997 # F5
-  0.3660000000000000    0.4999999999999999    0.2299999999999999 # F6
-  0.7370000000000004    0.0000000000000000    0.0370000000000003 # F7
-  0.1790000000000001    0.0000000000000000    0.3639999999999997 # F8
-  0.4600000000000003    0.0000000000000000    0.4089999999999998 # F9
-  0.3480000000000002    0.4999999999999999    0.5469999999999998 # F10
-  0.0960000000000004    0.6979999999999995    0.5479999999999999 # F11
-  0.6440000000000001    0.2560000000000001    0.8270000000000002 # F12
-  0.9570000000000002    0.1969999999999998    0.8889999999999998 # F13
-  0.3649999999999999    0.8239999999999996    0.6959999999999996 # F14
-  0.8660000000000001    0.4999999999999999    0.7700000000000000 # F15
-  0.2370000000000002    0.0000000000000000    0.9629999999999996 # F16
-  0.6790000000000002    0.0000000000000000    0.6359999999999996 # F17
-  0.9600000000000004    0.0000000000000000    0.5909999999999995 # F18
-  0.0960000000000004    0.3020000000000002    0.5479999999999999 # F19
-  0.6440000000000001    0.7439999999999998    0.8270000000000002 # F20
-  0.9570000000000002    0.8030000000000000    0.8889999999999998 # F21
-  0.3649999999999999    0.1760000000000003    0.6959999999999996 # F22
-  0.5960000000000005    0.6979999999999995    0.4520000000000000 # F23
-  0.1440000000000000    0.2560000000000001    0.1729999999999998 # F24
-  0.4570000000000001    0.1969999999999998    0.1110000000000000 # F25
-  0.8650000000000005    0.8239999999999996    0.3039999999999997 # F26
diff --git a/test/functional/python/data/orthorhombic/POSCAR-027 b/test/functional/python/data/orthorhombic/POSCAR-027
deleted file mode 100644
index 7be0468ef..000000000
--- a/test/functional/python/data/orthorhombic/POSCAR-027
+++ /dev/null
@@ -1,115 +0,0 @@
-$cell vectors
-1.0
- 13.0279938697818114    0.0000000000000000    0.0000000000000000
-  0.0000000000000000   13.0369938655469326    0.0000000000000000
-  0.0000000000000000    0.0000000000000000    9.1609956893668372
- 4 64 16 24
-Direct
-  0.2536000000000001    0.2486999999999999    0.9821000000000000 # S1
-  0.7463999999999998    0.7513000000000002    0.9821000000000000 # S2
-  0.7463999999999998    0.2486999999999999    0.4821000000000001 # S3
-  0.2536000000000001    0.7512999999999997    0.4821000000000001 # S4
-  0.7289999999999999    0.3170000000000002    0.6120000000000000 # O1
-  0.8379999999999995    0.1840000000000000    0.4600000000000000 # O2
-  0.7700000000000001    0.3360000000000000    0.3789999999999996 # O3
-  0.6509999999999996    0.2010000000000000    0.4169999999999998 # O4
-  0.3999999999999997    0.2459999999999999    0.4379999999999997 # O5
-  0.5669999999999997    0.4089999999999999    0.1399999999999998 # O6
-  0.5549999999999999    0.1050000000000000    0.1550000000000002 # O7
-  0.7549999999999997    0.5900000000000000    0.5039999999999996 # O8
-  0.5959999999999996    0.4430000000000001    0.8259999999999997 # O9
-  0.9069999999999998    0.4460000000000000    0.8020000000000000 # O10
-  0.7570000000000000    0.9019999999999999    0.5359999999999997 # O11
-  0.9009999999999999    0.0340000000000001    0.8239999999999998 # O12
-  0.6079999999999999    0.0329999999999999    0.8539999999999995 # O13
-  0.1030000000000000    0.2470000000000002    0.3909999999999997 # O14
-  0.9529999999999998    0.1149999999999998    0.1250000000000000 # O15
-  0.9479999999999993    0.3889999999999998    0.1100000000000002 # O16
-  0.2710000000000002    0.6829999999999999    0.6120000000000000 # O17
-  0.1620000000000001    0.8159999999999999    0.4600000000000000 # O18
-  0.2300000000000000    0.6639999999999999    0.3789999999999996 # O19
-  0.3489999999999999    0.7989999999999999    0.4169999999999998 # O20
-  0.6000000000000000    0.7539999999999998    0.4379999999999997 # O21
-  0.4329999999999999    0.5909999999999997    0.1399999999999998 # O22
-  0.4449999999999997    0.8949999999999998    0.1550000000000002 # O23
-  0.2449999999999999    0.4100000000000002    0.5039999999999996 # O24
-  0.4040000000000003    0.5570000000000001    0.8259999999999997 # O25
-  0.0930000000000001    0.5540000000000002    0.8020000000000000 # O26
-  0.2429999999999995    0.0979999999999998    0.5359999999999997 # O27
-  0.0989999999999998    0.9660000000000000    0.8239999999999998 # O28
-  0.3920000000000000    0.9669999999999999    0.8539999999999995 # O29
-  0.8970000000000000    0.7529999999999999    0.3909999999999997 # O30
-  0.0469999999999999    0.8850000000000000    0.1250000000000000 # O31
-  0.0520000000000003    0.6109999999999998    0.1100000000000002 # O32
-  0.2710000000000002    0.3170000000000002    1.1119999999999999 # O33
-  0.1620000000000001    0.1840000000000000    0.9599999999999994 # O34
-  0.2300000000000000    0.3360000000000000    0.8789999999999996 # O35
-  0.3489999999999999    0.2010000000000000    0.9169999999999997 # O36
-  0.6000000000000000    0.2459999999999999    0.9379999999999995 # O37
-  0.4329999999999999    0.4089999999999999    0.6399999999999998 # O38
-  0.4449999999999997    0.1050000000000000    0.6549999999999996 # O39
-  0.2449999999999999    0.5900000000000000    0.0040000000000002 # O40
-  0.4039999999999999    0.4430000000000001    0.3260000000000003 # O41
-  0.0930000000000001    0.4460000000000000    0.3020000000000000 # O42
-  0.2429999999999999    0.9019999999999999    0.0360000000000003 # O43
-  0.0989999999999998    0.0340000000000001    0.3239999999999998 # O44
-  0.3919999999999996    0.0329999999999999    0.3540000000000001 # O45
-  0.8970000000000000    0.2470000000000002    0.8909999999999998 # O46
-  0.0469999999999999    0.1149999999999998    0.6250000000000000 # O47
-  0.0519999999999999    0.3889999999999998    0.6099999999999995 # O48
-  0.7289999999999999    0.6829999999999999    1.1119999999999999 # O49
-  0.8380000000000000    0.8159999999999999    0.9599999999999994 # O50
-  0.7700000000000001    0.6640000000000001    0.8789999999999996 # O51
-  0.6509999999999996    0.7989999999999999    0.9169999999999997 # O52
-  0.4000000000000000    0.7539999999999998    0.9379999999999995 # O53
-  0.5670000000000002    0.5910000000000002    0.6399999999999998 # O54
-  0.5549999999999999    0.8949999999999998    0.6549999999999996 # O55
-  0.7549999999999997    0.4099999999999998    0.0040000000000002 # O56
-  0.5959999999999996    0.5570000000000001    0.3260000000000003 # O57
-  0.9069999999999998    0.5540000000000002    0.3020000000000000 # O58
-  0.7570000000000000    0.0979999999999998    0.0360000000000003 # O59
-  0.9009999999999999    0.9660000000000000    0.3239999999999998 # O60
-  0.6079999999999999    0.9669999999999999    0.3540000000000001 # O61
-  0.1030000000000000    0.7529999999999999    0.8909999999999998 # O62
-  0.9529999999999998    0.8850000000000000    0.6250000000000000 # O63
-  0.9479999999999993    0.6109999999999998    0.6099999999999995 # O64
-  0.0580000000000000    0.2510000000000000    0.1490000000000002 # Ca1
-  0.2369999999999998    0.9260000000000002    0.2859999999999996 # Ca2
-  0.2570000000000001    0.5120000000000002    0.2540000000000002 # Ca3
-  0.4829999999999998    0.2530000000000001    0.2280000000000002 # Ca4
-  0.9419999999999996    0.7489999999999997    0.1490000000000002 # Ca5
-  0.7629999999999998    0.0739999999999999    0.2859999999999996 # Ca6
-  0.7429999999999999    0.4879999999999998    0.2540000000000002 # Ca7
-  0.5170000000000001    0.7470000000000000    0.2280000000000002 # Ca8
-  0.9419999999999996    0.2510000000000000    0.6489999999999996 # Ca9
-  0.7629999999999998    0.9260000000000002    0.7859999999999996 # Ca10
-  0.7429999999999999    0.5120000000000002    0.7539999999999996 # Ca11
-  0.5169999999999998    0.2530000000000001    0.7279999999999995 # Ca12
-  0.0580000000000000    0.7489999999999997    0.6489999999999996 # Ca13
-  0.2369999999999998    0.0739999999999999    0.7859999999999996 # Ca14
-  0.2570000000000001    0.4879999999999998    0.7539999999999996 # Ca15
-  0.4829999999999998    0.7470000000000000    0.7279999999999995 # Ca16
-  0.5000000000000000    0.4999999999999998    0.2300000000000000 # Al1
-  0.5000000000000000    0.0000000000000000    0.2500000000000000 # Al2
-  0.0000000000000000    0.0000000000000000    0.2049999999999999 # Al3
-  0.9999999999999997    0.4999999999999998    0.1999999999999997 # Al4
-  0.6270000000000000    0.1210000000000002    0.9959999999999994 # Al5
-  0.1220000000000000    0.6250000000000000    0.9489999999999997 # Al6
-  0.3690000000000002    0.6290000000000001    0.9800000000000000 # Al7
-  0.1220000000000000    0.8759999999999999    0.9599999999999994 # Al8
-  0.3730000000000000    0.8789999999999998    0.9959999999999994 # Al9
-  0.8780000000000000    0.3750000000000002    0.9489999999999997 # Al10
-  0.6309999999999999    0.3709999999999999    0.9800000000000000 # Al11
-  0.8780000000000000    0.1240000000000002    0.9599999999999994 # Al12
-  0.5000000000000000    0.4999999999999998    0.7299999999999999 # Al13
-  0.5000000000000000    0.0000000000000000    0.7499999999999999 # Al14
-  0.0000000000000000    0.0000000000000000    0.7050000000000000 # Al15
-  0.9999999999999997    0.4999999999999998    0.6999999999999996 # Al16
-  0.3729999999999995    0.1210000000000002    0.4959999999999997 # Al17
-  0.8780000000000000    0.6250000000000000    0.4489999999999998 # Al18
-  0.6309999999999999    0.6290000000000001    0.4800000000000000 # Al19
-  0.8780000000000000    0.8759999999999999    0.4600000000000000 # Al20
-  0.6270000000000000    0.8789999999999998    0.4959999999999997 # Al21
-  0.1219999999999996    0.3750000000000002    0.4489999999999998 # Al22
-  0.3689999999999998    0.3709999999999999    0.4800000000000000 # Al23
-  0.1219999999999996    0.1239999999999998    0.4600000000000000 # Al24
diff --git a/test/functional/python/data/orthorhombic/POSCAR-027-2 b/test/functional/python/data/orthorhombic/POSCAR-027-2
deleted file mode 100644
index 617c8df7a..000000000
--- a/test/functional/python/data/orthorhombic/POSCAR-027-2
+++ /dev/null
@@ -1,151 +0,0 @@
-$cell vectors
-1.0
- 13.7939935093468105    0.0000000000000000    0.0000000000000000
-  0.0000000000000000   23.8999887540516731    0.0000000000000000
-  0.0000000000000000    0.0000000000000000    8.4167960395440211
- 24 24 96
-Direct
-  0.2940000000000002    0.1690000000000000    0.1299999999999999 # P1
-  0.6110000000000001    0.0630000000000001    0.1360000000000001 # P2
-  0.1070000000000000    0.7739999999999997    0.1219999999999999 # P3
-  0.7889999999999998    0.6649999999999999    0.1299999999999999 # P4
-  0.1070000000000000    0.5599999999999999    0.1119999999999999 # P5
-  0.6050000000000001    0.2729999999999999    0.1409999999999998 # P6
-  0.7060000000000003    0.8309999999999998    0.1299999999999999 # P7
-  0.3890000000000002    0.9370000000000001    0.1360000000000001 # P8
-  0.8929999999999999    0.2260000000000001    0.1219999999999999 # P9
-  0.2110000000000001    0.3350000000000000    0.1299999999999999 # P10
-  0.8929999999999999    0.4400000000000000    0.1119999999999999 # P11
-  0.3950000000000000    0.7269999999999998    0.1409999999999998 # P12
-  0.7059999999999998    0.1690000000000000    0.6299999999999999 # P13
-  0.3889999999999998    0.0630000000000001    0.6360000000000001 # P14
-  0.8929999999999999    0.7739999999999997    0.6220000000000003 # P15
-  0.2110000000000001    0.6649999999999999    0.6299999999999999 # P16
-  0.8929999999999999    0.5599999999999999    0.6120000000000000 # P17
-  0.3950000000000000    0.2729999999999999    0.6409999999999998 # P18
-  0.2940000000000002    0.8309999999999998    0.6299999999999999 # P19
-  0.6110000000000001    0.9370000000000001    0.6360000000000001 # P20
-  0.1070000000000000    0.2260000000000001    0.6219999999999998 # P21
-  0.7889999999999998    0.3350000000000000    0.6299999999999999 # P22
-  0.1070000000000000    0.4400000000000000    0.6120000000000000 # P23
-  0.6050000000000001    0.7269999999999998    0.6410000000000005 # P24
-  0.2920000000000000    0.1690000000000000    0.4970000000000002 # Al1
-  0.6110000000000001    0.0609999999999999    0.5170000000000001 # Al2
-  0.1110000000000003    0.7739999999999997    0.5000000000000000 # Al3
-  0.7880000000000003    0.6669999999999999    0.5030000000000003 # Al4
-  0.1040000000000001    0.5609999999999998    0.4840000000000004 # Al5
-  0.6080000000000003    0.2740000000000000    0.5119999999999997 # Al6
-  0.7080000000000000    0.8309999999999998    0.4970000000000002 # Al7
-  0.3890000000000002    0.9389999999999997    0.5170000000000001 # Al8
-  0.8890000000000000    0.2260000000000001    0.5000000000000000 # Al9
-  0.2120000000000001    0.3330000000000000    0.5030000000000003 # Al10
-  0.8960000000000000    0.4390000000000000    0.4839999999999998 # Al11
-  0.3920000000000001    0.7259999999999998    0.5119999999999997 # Al12
-  0.7080000000000000    0.1690000000000000    0.9970000000000002 # Al13
-  0.3889999999999998    0.0609999999999999    0.0170000000000001 # Al14
-  0.8890000000000000    0.7739999999999997    0.0000000000000000 # Al15
-  0.2120000000000001    0.6669999999999999    0.0030000000000004 # Al16
-  0.8960000000000000    0.5610000000000001    0.9839999999999998 # Al17
-  0.3920000000000001    0.2740000000000000    0.0119999999999998 # Al18
-  0.2920000000000000    0.8309999999999998    0.9970000000000002 # Al19
-  0.6110000000000001    0.9389999999999997    0.0170000000000001 # Al20
-  0.1109999999999999    0.2260000000000001    0.0000000000000000 # Al21
-  0.7879999999999999    0.3329999999999998    0.0030000000000004 # Al22
-  0.1040000000000001    0.4390000000000000    0.9839999999999998 # Al23
-  0.6080000000000003    0.7259999999999998    0.0119999999999998 # Al24
-  0.3150000000000001    0.1080000000000001    0.1020000000000000 # O1
-  0.3129999999999999    0.1770000000000000    0.2969999999999999 # O2
-  0.1910000000000002    0.1809999999999999    0.0749999999999999 # O3
-  0.3629999999999999    0.2059999999999999    0.0499999999999998 # O4
-  0.6809999999999998    0.1029999999999999    0.0560000000000000 # O5
-  0.6280000000000001    0.0689999999999999    0.3159999999999999 # O6
-  0.6350000000000000    0.0030000000000000    0.0900000000000002 # O7
-  0.5080000000000001    0.0780000000000000    0.0700000000000003 # O8
-  0.0030000000000003    0.7889999999999996    0.0740000000000000 # O9
-  0.1210000000000001    0.7829999999999999    0.2969999999999999 # O10
-  0.1740000000000002    0.8159999999999997    0.0399999999999998 # O11
-  0.1290000000000000    0.7159999999999995    0.0540000000000001 # O12
-  0.8109999999999999    0.6080000000000000    0.0489999999999998 # O13
-  0.8100000000000004    0.6600000000000000    0.3040000000000000 # O14
-  0.6840000000000003    0.6820000000000001    0.1090000000000001 # O15
-  0.8530000000000000    0.7079999999999997    0.0500000000000004 # O16
-  0.1820000000000002    0.6039999999999998    0.0910000000000001 # O17
-  0.0979999999999999    0.5589999999999998    0.2830000000000003 # O18
-  0.1359999999999999    0.5039999999999998    0.0440000000000002 # O19
-  0.0119999999999999    0.5779999999999998    0.0340000000000002 # O20
-  0.5040000000000001    0.2879999999999999    0.0830000000000000 # O21
-  0.6220000000000000    0.2879999999999999    0.3120000000000002 # O22
-  0.6750000000000000    0.3140000000000001    0.0689999999999997 # O23
-  0.6330000000000003    0.2140000000000000    0.1000000000000001 # O24
-  0.6850000000000004    0.8919999999999999    0.1020000000000000 # O25
-  0.6870000000000001    0.8230000000000000    0.2969999999999999 # O26
-  0.8090000000000002    0.8189999999999998    0.0749999999999999 # O27
-  0.6370000000000002    0.7939999999999999    0.0500000000000004 # O28
-  0.3190000000000001    0.8969999999999998    0.0560000000000000 # O29
-  0.3720000000000002    0.9309999999999999    0.3159999999999999 # O30
-  0.3650000000000000    0.9970000000000001    0.0900000000000002 # O31
-  0.4920000000000002    0.9219999999999997    0.0700000000000003 # O32
-  0.9970000000000001    0.2109999999999999    0.0740000000000000 # O33
-  0.8790000000000001    0.2170000000000000    0.2969999999999999 # O34
-  0.8260000000000002    0.1839999999999999    0.0399999999999998 # O35
-  0.8709999999999999    0.2840000000000000    0.0540000000000001 # O36
-  0.1890000000000000    0.3920000000000000    0.0489999999999998 # O37
-  0.1900000000000001    0.3399999999999999    0.3040000000000000 # O38
-  0.3159999999999999    0.3179999999999999    0.1090000000000001 # O39
-  0.1470000000000001    0.2920000000000000    0.0499999999999998 # O40
-  0.8179999999999999    0.3959999999999999    0.0910000000000001 # O41
-  0.9020000000000000    0.4409999999999998    0.2830000000000003 # O42
-  0.8640000000000002    0.4960000000000000    0.0440000000000002 # O43
-  0.9880000000000000    0.4220000000000000    0.0340000000000002 # O44
-  0.4959999999999998    0.7119999999999997    0.0830000000000000 # O45
-  0.3780000000000001    0.7119999999999997    0.3120000000000002 # O46
-  0.3250000000000000    0.6859999999999998    0.0689999999999997 # O47
-  0.3670000000000002    0.7860000000000000    0.1000000000000001 # O48
-  0.6849999999999998    0.1080000000000001    0.6019999999999999 # O49
-  0.6870000000000001    0.1770000000000000    0.7969999999999999 # O50
-  0.8089999999999998    0.1810000000000001    0.5750000000000000 # O51
-  0.6369999999999999    0.2059999999999999    0.5500000000000004 # O52
-  0.3190000000000001    0.1030000000000001    0.5559999999999999 # O53
-  0.3719999999999999    0.0689999999999999    0.8159999999999998 # O54
-  0.3650000000000000    0.0030000000000000    0.5900000000000001 # O55
-  0.4919999999999998    0.0780000000000000    0.5700000000000003 # O56
-  0.9970000000000001    0.7889999999999996    0.5740000000000001 # O57
-  0.8790000000000001    0.7829999999999999    0.7969999999999999 # O58
-  0.8260000000000002    0.8159999999999997    0.5400000000000003 # O59
-  0.8709999999999999    0.7159999999999995    0.5540000000000000 # O60
-  0.1890000000000000    0.6080000000000000    0.5490000000000004 # O61
-  0.1900000000000001    0.6600000000000000    0.8040000000000000 # O62
-  0.3159999999999999    0.6820000000000001    0.6090000000000000 # O63
-  0.1470000000000001    0.7079999999999997    0.5500000000000004 # O64
-  0.8179999999999999    0.6039999999999998    0.5910000000000001 # O65
-  0.9020000000000000    0.5589999999999998    0.7830000000000001 # O66
-  0.8640000000000002    0.5039999999999998    0.5440000000000002 # O67
-  0.9880000000000000    0.5779999999999998    0.5340000000000000 # O68
-  0.4959999999999998    0.2879999999999999    0.5830000000000000 # O69
-  0.3780000000000001    0.2879999999999999    0.8120000000000002 # O70
-  0.3250000000000000    0.3140000000000001    0.5689999999999997 # O71
-  0.3670000000000002    0.2140000000000000    0.6000000000000000 # O72
-  0.3150000000000001    0.8919999999999999    0.6019999999999999 # O73
-  0.3129999999999999    0.8230000000000000    0.7969999999999999 # O74
-  0.1910000000000002    0.8189999999999998    0.5750000000000000 # O75
-  0.3630000000000002    0.7939999999999999    0.5500000000000004 # O76
-  0.6810000000000000    0.8969999999999998    0.5559999999999999 # O77
-  0.6280000000000001    0.9309999999999999    0.8160000000000005 # O78
-  0.6350000000000000    0.9970000000000001    0.5900000000000001 # O79
-  0.5080000000000001    0.9219999999999997    0.5700000000000003 # O80
-  0.0029999999999999    0.2109999999999999    0.5740000000000001 # O81
-  0.1210000000000001    0.2170000000000000    0.7969999999999999 # O82
-  0.1740000000000002    0.1840000000000001    0.5399999999999997 # O83
-  0.1290000000000000    0.2840000000000000    0.5540000000000000 # O84
-  0.8109999999999999    0.3920000000000000    0.5489999999999998 # O85
-  0.8100000000000004    0.3399999999999999    0.8040000000000000 # O86
-  0.6840000000000003    0.3179999999999999    0.6090000000000000 # O87
-  0.8530000000000000    0.2920000000000000    0.5500000000000004 # O88
-  0.1820000000000002    0.3959999999999999    0.5910000000000001 # O89
-  0.0979999999999999    0.4409999999999998    0.7830000000000001 # O90
-  0.1359999999999999    0.4960000000000000    0.5440000000000002 # O91
-  0.0119999999999999    0.4220000000000000    0.5340000000000000 # O92
-  0.5040000000000001    0.7119999999999997    0.5830000000000000 # O93
-  0.6220000000000000    0.7119999999999997    0.8120000000000002 # O94
-  0.6750000000000000    0.6859999999999998    0.5690000000000004 # O95
-  0.6330000000000003    0.7860000000000000    0.6000000000000000 # O96
diff --git a/test/functional/python/data/orthorhombic/POSCAR-028 b/test/functional/python/data/orthorhombic/POSCAR-028
deleted file mode 100644
index 1078924ae..000000000
--- a/test/functional/python/data/orthorhombic/POSCAR-028
+++ /dev/null
@@ -1,23 +0,0 @@
-$cell vectors
-1.0
-  7.9549962568402135    0.0000000000000000    0.0000000000000000
-  0.0000000000000000    6.2579970553495956    0.0000000000000000
-  0.0000000000000000    0.0000000000000000    7.2029966106876246
- 8 4 4
-Direct
-  0.4999999999999999    0.5000000000000000    0.7840999999999999 # Te1
-  0.2499999999999996    0.5018000000000001    0.2359999999999999 # Te2
-  0.4999999999999999    1.0000000000000000    0.1397999999999999 # Te3
-  0.2499999999999996    0.0007000000000001    0.6840000000000002 # Te4
-  0.7499999999999996    0.4981999999999999    0.2359999999999999 # Te5
-  0.7499999999999996    0.9992999999999997    0.6840000000000002 # Te6
-  0.0000000000000000    0.5000000000000000    0.7840999999999999 # Te7
-  0.0000000000000000    0.0000000000000000    0.1397999999999999 # Te8
-  0.5456999999999999    0.7572000000000001    0.4690000000000000 # Nb1
-  0.4543000000000001    0.2427999999999998    0.4690000000000000 # Nb2
-  0.9542999999999995    0.7572000000000001    0.4690000000000000 # Nb3
-  0.0456999999999999    0.2427999999999998    0.4690000000000000 # Nb4
-  0.2499999999999996    0.5950000000000003    0.5809999999999995 # Ni1
-  0.2499999999999996    0.8893000000000004    0.3380000000000001 # Ni2
-  0.7499999999999996    0.4050000000000004    0.5809999999999995 # Ni3
-  0.7499999999999996    0.1107000000000002    0.3380000000000001 # Ni4
diff --git a/test/functional/python/data/orthorhombic/POSCAR-028-2 b/test/functional/python/data/orthorhombic/POSCAR-028-2
deleted file mode 100644
index 5add117e4..000000000
--- a/test/functional/python/data/orthorhombic/POSCAR-028-2
+++ /dev/null
@@ -1,15 +0,0 @@
-$cell vectors
-1.0
-  5.1847975603350243    0.0000000000000000    0.0000000000000000
-  0.0000000000000000    6.0979971306362835    0.0000000000000000
-  0.0000000000000000    0.0000000000000000    5.1915975571353430
- 4 4
-Direct
-  0.2500000000000000    1.0000000000000000    0.2425000000000002 # Tl1
-  0.2500000000000000    0.4876999999999997    0.7348000000000000 # Tl2
-  0.7500000000000000    1.0000000000000000    0.7574999999999997 # Tl3
-  0.7500000000000000    0.4876999999999997    0.2651999999999998 # Tl4
-  0.2500000000000000    0.5199999999999995    1.2000000000000000 # F1
-  0.2500000000000000    0.8599999999999999    0.6700000000000002 # F2
-  0.7500000000000000    0.5199999999999995   -0.2000000000000002 # F3
-  0.7500000000000000    0.8599999999999999    0.3299999999999997 # F4
diff --git a/test/functional/python/data/orthorhombic/POSCAR-029 b/test/functional/python/data/orthorhombic/POSCAR-029
deleted file mode 100644
index 72d144043..000000000
--- a/test/functional/python/data/orthorhombic/POSCAR-029
+++ /dev/null
@@ -1,155 +0,0 @@
-$cell vectors
-1.0
- 11.2269947172275355    0.0000000000000000    0.0000000000000000
-  0.0000000000000000    6.7899968050213744    0.0000000000000000
-  0.0000000000000000    0.0000000000000000   21.1859900311020368
- 8 8 76 56
-Direct
-  0.0000000000000000    0.1911000000000004    0.0795999999999999 # U1
-  0.3875999999999998    0.7013000000000001    0.2004000000000001 # U2
-  0.5000000000000002    0.8089000000000004    0.9204000000000000 # U3
-  0.8876000000000002    0.2987000000000000    0.7996000000000000 # U4
-  0.5000000000000002    0.1911000000000004    0.4203999999999999 # U5
-  0.8876000000000002    0.7013000000000001    0.2996000000000001 # U6
-  0.0000000000000000    0.8089000000000004    0.5796000000000000 # U7
-  0.3875999999999998    0.2987000000000000    0.7004000000000000 # U8
-  0.1164000000000002    0.6889999999999998    0.1033000000000001 # S1
-  0.2961000000000001    0.1933000000000002    0.1512000000000000 # S2
-  0.6164000000000004    0.3110000000000003    0.8966999999999999 # S3
-  0.7961000000000003    0.8067000000000006    0.8488000000000000 # S4
-  0.6164000000000004    0.6889999999999998    0.3967000000000001 # S5
-  0.7961000000000003    0.1933000000000002    0.3487999999999999 # S6
-  0.1164000000000002    0.3110000000000003    0.6032999999999999 # S7
-  0.2961000000000001    0.8067000000000006    0.6511999999999999 # S8
-  0.9050000000000004    0.1839999999999997    0.1451000000000000 # O1
-  0.0890000000000002    0.1890000000000002    0.0133000000000000 # O2
-  0.4510000000000000    0.7029999999999995    0.1239000000000001 # O3
-  0.3260000000000002    0.7050000000000003    0.2758000000000000 # O4
-  0.0430000000000000    0.5140000000000002    0.1194000000000000 # O5
-  0.1880000000000001    0.7339999999999999    0.1603999999999999 # O6
-  0.1889999999999998    0.6470000000000005    0.0492000000000001 # O7
-  0.0300000000000001    0.8500000000000003    0.0940000000000000 # O8
-  0.3179999999999999    0.3820000000000001    0.1826000000000000 # O9
-  0.3410000000000000    0.0390000000000004    0.1947000000000000 # O10
-  0.3519999999999999    0.1900000000000001    0.0904000000000000 # O11
-  0.1639999999999998    0.1670000000000001    0.1467000000000000 # O12
-  0.5340000000000003    0.4830000000000000    0.2460000000000001 # O13
-  0.8740000000000000    0.4390000000000001    0.0274000000000001 # O14
-  0.6560000000000002    0.2039999999999999    0.1869000000000000 # O15
-  0.8450000000000000    0.0200000000000002    0.0223000000000001 # O16
-  0.5560000000000000    0.8919999999999998    0.2368000000000000 # O17
-  0.5950000000000002    0.2900000000000002    0.0729999999999999 # O18
-  0.2479999999999999    0.7250000000000004    0.4069000000000002 # O19
-  0.4050000000000002    0.8160000000000004    0.8549000000000001 # O20
-  0.5890000000000000    0.8110000000000007    0.9867000000000002 # O21
-  0.9510000000000005    0.2970000000000004    0.8760999999999999 # O22
-  0.8260000000000004    0.2950000000000006    0.7242000000000001 # O23
-  0.5430000000000003    0.4860000000000006    0.8806000000000002 # O24
-  0.6880000000000003    0.2660000000000003    0.8396000000000000 # O25
-  0.6889999999999999    0.3530000000000004    0.9508000000000002 # O26
-  0.5300000000000004    0.1500000000000005    0.9060000000000001 # O27
-  0.8180000000000001    0.6180000000000002    0.8174000000000005 # O28
-  0.8410000000000002    0.9610000000000003    0.8053000000000000 # O29
-  0.8520000000000002    0.8100000000000001    0.9096000000000001 # O30
-  0.6640000000000000    0.8330000000000001    0.8532999999999999 # O31
-  0.0340000000000000    0.5170000000000000    0.7540000000000001 # O32
-  0.3740000000000002    0.5610000000000001    0.9725999999999998 # O33
-  0.1560000000000001    0.7960000000000004    0.8131000000000000 # O34
-  0.3450000000000004    0.9800000000000008    0.9777000000000000 # O35
-  0.0560000000000004    0.1080000000000003    0.7632000000000001 # O36
-  0.0950000000000000    0.7099999999999999    0.9269999999999999 # O37
-  0.7480000000000000    0.2750000000000004    0.5931000000000000 # O38
-  0.4050000000000002    0.1840000000000005    0.3549000000000000 # O39
-  0.5890000000000000    0.1890000000000002    0.4867000000000001 # O40
-  0.9510000000000000    0.7030000000000005    0.3761000000000000 # O41
-  0.8260000000000000    0.7050000000000003    0.2241999999999999 # O42
-  0.5430000000000003    0.5140000000000002    0.3806000000000001 # O43
-  0.6879999999999998    0.7340000000000007    0.3396000000000000 # O44
-  0.6889999999999999    0.6470000000000005    0.4508000000000001 # O45
-  0.5300000000000004    0.8500000000000003    0.4060000000000001 # O46
-  0.8180000000000001    0.3820000000000001    0.3174000000000001 # O47
-  0.8410000000000002    0.0390000000000004    0.3053000000000001 # O48
-  0.8520000000000002    0.1900000000000001    0.4095999999999999 # O49
-  0.6640000000000000    0.1670000000000001    0.3532999999999999 # O50
-  0.0340000000000000    0.4830000000000000    0.2540000000000000 # O51
-  0.3740000000000002    0.4390000000000001    0.4726000000000000 # O52
-  0.1560000000000001    0.2039999999999999    0.3130999999999999 # O53
-  0.3449999999999999    0.0200000000000002    0.4777000000000002 # O54
-  0.0559999999999999    0.8919999999999998    0.2631999999999999 # O55
-  0.0950000000000000    0.2900000000000002    0.4270000000000000 # O56
-  0.7480000000000000    0.7250000000000004    0.0931000000000000 # O57
-  0.9050000000000004    0.8160000000000004    0.6450999999999999 # O58
-  0.0890000000000002    0.8109999999999998    0.5132999999999999 # O59
-  0.4510000000000003    0.2970000000000004    0.6238999999999999 # O60
-  0.3260000000000002    0.2950000000000006    0.7758000000000002 # O61
-  0.0430000000000000    0.4859999999999998    0.6194000000000001 # O62
-  0.1880000000000001    0.2660000000000003    0.6604000000000000 # O63
-  0.1890000000000003    0.3530000000000004    0.5492000000000000 # O64
-  0.0300000000000001    0.1500000000000005    0.5940000000000000 # O65
-  0.3179999999999999    0.6180000000000002    0.6826000000000000 # O66
-  0.3410000000000000    0.9610000000000003    0.6946999999999999 # O67
-  0.3519999999999999    0.8100000000000001    0.5903999999999999 # O68
-  0.1640000000000003    0.8330000000000001    0.6467000000000002 # O69
-  0.5340000000000003    0.5170000000000000    0.7460000000000000 # O70
-  0.8740000000000000    0.5610000000000001    0.5274000000000000 # O71
-  0.6560000000000002    0.7960000000000004    0.6869000000000002 # O72
-  0.8450000000000000    0.9799999999999999    0.5223000000000000 # O73
-  0.5560000000000000    0.1080000000000003    0.7368000000000001 # O74
-  0.5950000000000002    0.7099999999999999    0.5730000000000001 # O75
-  0.2479999999999999    0.2750000000000004    0.9068999999999999 # O76
-  0.5376000000000001    0.4933000000000005    0.2909999999999999 # H1
-  0.5749000000000002    0.3904000000000002    0.2262999999999999 # H2
-  0.8120000000000004    0.4109000000000000    0.0021000000000000 # H3
-  0.8310000000000000    0.5348999999999999    0.0496000000000000 # H4
-  0.7386000000000001    0.1982000000000003    0.1726000000000001 # H5
-  0.6359999999999999    0.2336999999999998    0.1481000000000001 # H6
-  0.8480000000000002    0.9510000000000004    0.9850000000000001 # H7
-  0.8149999999999999    0.9220000000000000    0.0457999999999999 # H8
-  0.6006000000000000    0.8398000000000003    0.2709999999999999 # H9
-  0.5900999999999997    0.9967000000000008    0.2199000000000000 # H10
-  0.6272000000000001    0.3110999999999999    0.0313000000000001 # H11
-  0.5154000000000000    0.2564000000000001    0.0777000000000000 # H12
-  0.1951999999999999    0.7538000000000001    0.4414000000000001 # H13
-  0.2741000000000003    0.7182000000000002    0.3628999999999999 # H14
-  0.0375999999999999    0.5067000000000003    0.7090000000000001 # H15
-  0.0749000000000000    0.6095999999999998    0.7737000000000001 # H16
-  0.3120000000000001    0.5891000000000001    0.9979000000000001 # H17
-  0.3310000000000003    0.4651000000000001    0.9504000000000001 # H18
-  0.2386000000000000    0.8018000000000006    0.8273999999999999 # H19
-  0.1360000000000001    0.7663000000000004    0.8519000000000000 # H20
-  0.3480000000000000    0.0489999999999997    0.0150000000000001 # H21
-  0.3150000000000002    0.0780000000000001    0.9542000000000002 # H22
-  0.1005999999999999    0.1602000000000006    0.7290000000000001 # H23
-  0.0901000000000001    0.0033000000000002    0.7801000000000002 # H24
-  0.1272000000000003    0.6889000000000011    0.9687000000000001 # H25
-  0.0154000000000003    0.7435999999999999    0.9223000000000001 # H26
-  0.6952000000000002    0.2462000000000001    0.5585999999999999 # H27
-  0.7741000000000000    0.2817999999999999    0.6371000000000001 # H28
-  0.0375999999999999    0.4933000000000005    0.2089999999999999 # H29
-  0.0749000000000000    0.3904000000000002    0.2737000000000000 # H30
-  0.3120000000000001    0.4109000000000000    0.4979000000000001 # H31
-  0.3310000000000003    0.5348999999999999    0.4503999999999999 # H32
-  0.2386000000000000    0.1982000000000003    0.3274000000000001 # H33
-  0.1360000000000001    0.2336999999999998    0.3519000000000001 # H34
-  0.3480000000000000    0.9510000000000004    0.5150000000000000 # H35
-  0.3150000000000002    0.9220000000000000    0.4542000000000000 # H36
-  0.1005999999999999    0.8398000000000003    0.2289999999999999 # H37
-  0.0901000000000001    0.9967000000000008    0.2801000000000000 # H38
-  0.1271999999999998    0.3110999999999999    0.4687000000000000 # H39
-  0.0154000000000003    0.2564000000000001    0.4223000000000001 # H40
-  0.6952000000000002    0.7538000000000001    0.0586000000000000 # H41
-  0.7741000000000000    0.7182000000000002    0.1370999999999999 # H42
-  0.5376000000000001    0.5067000000000003    0.7909999999999998 # H43
-  0.5749000000000002    0.6095999999999998    0.7263000000000002 # H44
-  0.8120000000000004    0.5891000000000001    0.5020999999999999 # H45
-  0.8310000000000000    0.4651000000000001    0.5495999999999999 # H46
-  0.7386000000000001    0.8018000000000006    0.6726000000000000 # H47
-  0.6360000000000002    0.7663000000000004    0.6481000000000000 # H48
-  0.8480000000000002    0.0490000000000005    0.4850000000000001 # H49
-  0.8149999999999999    0.0780000000000001    0.5458000000000001 # H50
-  0.6006000000000000    0.1602000000000006    0.7710000000000001 # H51
-  0.5901000000000002    0.0033000000000002    0.7198999999999998 # H52
-  0.6272000000000001    0.6889000000000003    0.5313000000000000 # H53
-  0.5154000000000000    0.7435999999999999    0.5777000000000000 # H54
-  0.1952000000000004    0.2462000000000001    0.9413999999999999 # H55
-  0.2741000000000003    0.2818000000000008    0.8629000000000001 # H56
diff --git a/test/functional/python/data/orthorhombic/POSCAR-029-2 b/test/functional/python/data/orthorhombic/POSCAR-029-2
deleted file mode 100644
index 319a2a084..000000000
--- a/test/functional/python/data/orthorhombic/POSCAR-029-2
+++ /dev/null
@@ -1,43 +0,0 @@
-$cell vectors
-1.0
-  6.4719969546536564    0.0000000000000000    0.0000000000000000
-  0.0000000000000000   10.7239949539100490    0.0000000000000000
-  0.0000000000000000    0.0000000000000000    5.2589975254208268
- 8 4 16 8
-Direct
-  0.0000000000000000    0.1932000000000001    0.1392000000000001 # Na1
-  0.0642999999999997    0.0012000000000003    0.6220000000000000 # Na2
-  0.5000000000000004    0.8067999999999999    0.8607999999999999 # Na3
-  0.5643000000000002    0.9987999999999998    0.3780000000000001 # Na4
-  0.0000000000000000    0.6931999999999997    0.8607999999999999 # Na5
-  0.0642999999999997    0.5011999999999998    0.3780000000000001 # Na6
-  0.5000000000000004    0.3067999999999999    0.1392000000000001 # Na7
-  0.5643000000000002    0.4987999999999998    0.6220000000000000 # Na8
-  0.7859999999999998    0.2546000000000001    0.6023999999999996 # C1
-  0.2860000000000002    0.7454000000000001    0.3976000000000003 # C2
-  0.7860000000000006    0.7545999999999997    0.3976000000000003 # C3
-  0.2860000000000002    0.2454000000000000    0.6023999999999996 # C4
-  0.7990000000000000    0.1389000000000000    0.5465999999999996 # O1
-  0.7970000000000006    0.3366000000000001    0.4266000000000004 # O2
-  0.7609999999999997    0.2883000000000003    0.8350000000000002 # O3
-  0.0322000000000003    0.9709999999999998    0.0692000000000000 # O4
-  0.2990000000000005    0.8610999999999995    0.4534000000000004 # O5
-  0.2970000000000002    0.6634000000000001    0.5733999999999997 # O6
-  0.2610000000000002    0.7116999999999999    0.1649999999999998 # O7
-  0.5322000000000000    0.0290000000000000    0.9307999999999998 # O8
-  0.7990000000000000    0.6389000000000000    0.4534000000000004 # O9
-  0.7970000000000006    0.8366000000000000    0.5733999999999997 # O10
-  0.7610000000000006    0.7882999999999998    0.1649999999999998 # O11
-  0.0322000000000003    0.4710000000000000    0.9307999999999998 # O12
-  0.2990000000000005    0.3611000000000001    0.5465999999999996 # O13
-  0.2970000000000002    0.1634000000000000    0.4266000000000004 # O14
-  0.2610000000000002    0.2116999999999998    0.8350000000000002 # O15
-  0.5322000000000000    0.5290000000000000    0.0692000000000000 # O16
-  0.1464000000000000    0.9339999999999998    0.1611000000000000 # H1
- -0.0799999999999997    0.9109999999999998    0.1000000000000004 # H2
-  0.6464000000000003    0.0660000000000003    0.8389000000000001 # H3
-  0.4199999999999999    0.0889999999999998    0.8999999999999996 # H4
-  0.1464000000000000    0.4339999999999998    0.8389000000000001 # H5
- -0.0799999999999997    0.4110000000000003    0.8999999999999996 # H6
-  0.6464000000000003    0.5659999999999997    0.1611000000000000 # H7
-  0.4199999999999999    0.5889999999999999    0.1000000000000004 # H8
diff --git a/test/functional/python/data/orthorhombic/POSCAR-030 b/test/functional/python/data/orthorhombic/POSCAR-030
deleted file mode 100644
index d4f8a2bb3..000000000
--- a/test/functional/python/data/orthorhombic/POSCAR-030
+++ /dev/null
@@ -1,63 +0,0 @@
-$cell vectors
-1.0
-  8.8619958300588255    0.0000000000000000    0.0000000000000000
-  0.0000000000000000   10.1869952065909786    0.0000000000000000
-  0.0000000000000000    0.0000000000000000    7.6379964060019541
- 4 4 12 36
-Direct
-  0.0810000000000000    0.2589999999999997    0.2549999999999998 # K1
-  0.9189999999999999    0.7410000000000001    0.2549999999999998 # K2
-  0.9189999999999999    0.7590000000000000    0.7549999999999999 # K3
-  0.0810000000000000    0.2409999999999999    0.7549999999999999 # K4
-  0.5000000000000000    0.0000000000000000    0.2520000000000003 # Cu1
-  0.5000000000000000    0.0000000000000000    0.7519999999999997 # Cu2
-  0.5000000000000000    0.5000000000000002    0.7519999999999997 # Cu3
-  0.5000000000000000    0.5000000000000002    0.2520000000000003 # Cu4
-  0.4291999999999999    0.2520000000000000    0.9970000000000000 # Ta1
-  0.8021000000000001    0.4359999999999998    0.9819999999999999 # Ta2
-  0.7991000000000001    0.0613000000000000    0.9880000000000001 # Ta3
-  0.5708000000000001    0.7479999999999999    0.9970000000000000 # Ta4
-  0.1978999999999999    0.5639999999999999    0.9819999999999999 # Ta5
-  0.2008999999999999    0.9386999999999998    0.9880000000000001 # Ta6
-  0.5708000000000001    0.7519999999999998    0.4969999999999999 # Ta7
-  0.1978999999999999    0.9360000000000001    0.4819999999999997 # Ta8
-  0.2008999999999999    0.5613000000000002    0.4880000000000000 # Ta9
-  0.4291999999999999    0.2480000000000002    0.4969999999999999 # Ta10
-  0.8021000000000001    0.0640000000000003    0.4819999999999997 # Ta11
-  0.7991000000000001    0.4387000000000001    0.4880000000000000 # Ta12
-  0.0000000000000000    0.0000000000000000    0.0000000000000000 # O1
-  0.0000000000000000    0.0000000000000000    0.5000000000000000 # O2
-  0.2600000000000001    0.1179999999999999    0.9689999999999996 # O3
-  0.2589999999999998    0.4030000000000002    0.0610000000000004 # O4
-  0.5749999999999998    0.3840000000000000    0.0580000000000002 # O5
-  0.5760000000000002    0.3920000000000000    0.4609999999999999 # O6
-  0.8750000000000001    0.2529999999999998    0.0059999999999997 # O7
-  0.4060000000000002    0.1860000000000000    0.2579999999999999 # O8
-  0.1710000000000002    0.5890000000000002    0.2490000000000001 # O9
-  0.2710000000000000    0.5400000000000003    0.7569999999999997 # O10
-  0.7400000000000000    0.8820000000000001    0.9689999999999996 # O11
-  0.7410000000000001    0.5969999999999998    0.0610000000000004 # O12
-  0.4250000000000001    0.6160000000000000    0.0580000000000002 # O13
-  0.4239999999999999    0.6079999999999999    0.4609999999999999 # O14
-  0.1249999999999999    0.7470000000000000    0.0059999999999997 # O15
-  0.5939999999999999    0.8139999999999998    0.2579999999999999 # O16
-  0.8290000000000000    0.4109999999999997    0.2490000000000001 # O17
-  0.7290000000000001    0.4600000000000001    0.7569999999999997 # O18
-  0.0000000000000000    0.5000000000000002    0.5000000000000000 # O19
-  0.0000000000000000    0.5000000000000002    0.0000000000000000 # O20
-  0.7400000000000000    0.6180000000000001    0.4690000000000001 # O21
-  0.7410000000000001    0.9029999999999999    0.5609999999999997 # O22
-  0.4250000000000001    0.8840000000000002    0.5580000000000004 # O23
-  0.4239999999999999    0.8920000000000002    0.9610000000000000 # O24
-  0.1249999999999999    0.7530000000000000    0.5059999999999997 # O25
-  0.5939999999999999    0.6859999999999997    0.7579999999999998 # O26
-  0.8290000000000000    0.0890000000000000    0.7490000000000002 # O27
-  0.7290000000000001    0.0400000000000000    0.2570000000000003 # O28
-  0.2600000000000001    0.3819999999999998    0.4690000000000001 # O29
-  0.2589999999999998    0.0970000000000001    0.5609999999999997 # O30
-  0.5749999999999998    0.1160000000000003    0.5580000000000004 # O31
-  0.5760000000000002    0.1080000000000002    0.9610000000000000 # O32
-  0.8750000000000001    0.2469999999999998    0.5059999999999997 # O33
-  0.4060000000000002    0.3140000000000002    0.7579999999999998 # O34
-  0.1710000000000002    0.9109999999999999    0.7490000000000002 # O35
-  0.2710000000000000    0.9599999999999999    0.2570000000000003 # O36
diff --git a/test/functional/python/data/orthorhombic/POSCAR-030-2 b/test/functional/python/data/orthorhombic/POSCAR-030-2
deleted file mode 100644
index b3750e6a1..000000000
--- a/test/functional/python/data/orthorhombic/POSCAR-030-2
+++ /dev/null
@@ -1,27 +0,0 @@
-$cell vectors
-1.0
-  4.4809978915023265    0.0000000000000000    0.0000000000000000
-  0.0000000000000000    7.6719963900035326    0.0000000000000000
-  0.0000000000000000    0.0000000000000000   14.3289932576069656
- 4 4 12
-Direct
-  0.8010999999999997    0.7210000000000001    0.7454000000000000 # Cu1
-  0.1989000000000003    0.2789999999999998    0.7454000000000000 # Cu2
-  0.1988999999999991    0.2210000000000002    0.2454000000000000 # Cu3
-  0.8010999999999997    0.7789999999999998    0.2454000000000000 # Cu4
-  0.5000000000000000    0.0000000000000000    0.1901000000000000 # Br1
-  0.5000000000000000    0.0000000000000000    0.8357999999999998 # Br2
-  0.5000000000000000    0.5000000000000000    0.6900999999999997 # Br3
-  0.5000000000000000    0.5000000000000000    0.3357999999999998 # Br4
-  0.1392999999999992    0.2304999999999997    0.0091000000000000 # Se1
-  0.9152999999999997    0.1370999999999996    0.3854000000000001 # Se2
-  0.8697999999999994    0.3522999999999998    0.1348999999999999 # Se3
-  0.8606999999999996    0.7695000000000003    0.0091000000000000 # Se4
-  0.0847000000000004    0.8629000000000004    0.3854000000000001 # Se5
-  0.1301999999999994    0.6477000000000003    0.1348999999999999 # Se6
-  0.8606999999999996    0.7305000000000003    0.5090999999999999 # Se7
-  0.0847000000000004    0.6371000000000003    0.8853999999999999 # Se8
-  0.1302000000000006    0.8523000000000004    0.6348999999999999 # Se9
-  0.1393000000000004    0.2695000000000002    0.5090999999999999 # Se10
-  0.9152999999999997    0.3629000000000003    0.8853999999999999 # Se11
-  0.8697999999999994    0.1477000000000002    0.6348999999999999 # Se12
diff --git a/test/functional/python/data/orthorhombic/POSCAR-031 b/test/functional/python/data/orthorhombic/POSCAR-031
deleted file mode 100644
index 7bd636b9d..000000000
--- a/test/functional/python/data/orthorhombic/POSCAR-031
+++ /dev/null
@@ -1,27 +0,0 @@
-$cell vectors
-1.0
-  4.6539978100985975    0.0000000000000000    0.0000000000000000
-  0.0000000000000000    6.9359967363222745    0.0000000000000000
-  0.0000000000000000    0.0000000000000000    8.8789958220596148
- 4 2 14
-Direct
-  0.0000000000000000    0.1782999999999999    0.1991000000000000 # Te1
-  0.5000000000000006    0.8217000000000001    0.3008999999999999 # Te2
-  0.0000000000000000    0.1782999999999999    0.8008999999999998 # Te3
-  0.5000000000000006    0.8217000000000001    0.6990999999999999 # Te4
-  0.4236000000000004    0.4808999999999998    0.0000000000000000 # S1
-  0.9235999999999999    0.5191000000000002    0.5000000000000000 # S2
-  0.6570000000000007    0.3380000000000006    0.0000000000000000 # O1
-  0.2479999999999994    0.4470000000000005    0.1379999999999999 # O2
-  0.0880000000000006    0.0910000000000000    0.0000000000000000 # O3
-  0.6350000000000003    0.0910000000000000    0.2629999999999997 # O4
-  0.0289999999999997    0.3179999999999997    0.5000000000000000 # O5
-  0.1569999999999999    0.6620000000000003    0.5000000000000000 # O6
-  0.7480000000000002    0.5530000000000004    0.3620000000000001 # O7
-  0.5880000000000001    0.9090000000000001    0.5000000000000000 # O8
-  0.1349999999999998    0.9090000000000001    0.2370000000000003 # O9
-  0.5290000000000004    0.6820000000000004    0.0000000000000000 # O10
-  0.2480000000000006    0.4470000000000005    0.8620000000000001 # O11
-  0.6350000000000003    0.0910000000000000    0.7369999999999997 # O12
-  0.7480000000000002    0.5530000000000004    0.6379999999999998 # O13
-  0.1349999999999998    0.9090000000000001    0.7629999999999997 # O14
diff --git a/test/functional/python/data/orthorhombic/POSCAR-031-2 b/test/functional/python/data/orthorhombic/POSCAR-031-2
deleted file mode 100644
index 9a2c27100..000000000
--- a/test/functional/python/data/orthorhombic/POSCAR-031-2
+++ /dev/null
@@ -1,33 +0,0 @@
-$cell vectors
-1.0
-  5.7429972976786114    0.0000000000000000    0.0000000000000000
-  0.0000000000000000    4.9149976872871965    0.0000000000000000
-  0.0000000000000000    0.0000000000000000    9.3609955952584816
- 6 4 16
-Direct
-  0.2393000000000003    0.8341999999999993    0.0000000000000000 # Mn1
-  0.4999999999999999    0.3341999999999999    0.9990000000000003 # Mn2
-  0.2606999999999996    0.1657999999999994    0.5000000000000000 # Mn3
-  1.0000000000000000    0.6657999999999999    0.4989999999999998 # Mn4
-  0.7606999999999996    0.8341999999999993    0.0000000000000000 # Mn5
-  0.7392999999999993    0.1658000000000005    0.5000000000000000 # Mn6
-  0.0000000000000000    0.3247000000000001    0.2199000000000001 # Co1
-  0.4999999999999999    0.6728000000000002    0.3176000000000002 # Co2
-  0.4999999999999999    0.6752999999999997    0.7199000000000000 # Co3
-  0.0000000000000000    0.3271999999999997    0.8176000000000001 # Co4
-  0.7389999999999995    0.1510000000000003    0.1029999999999999 # O1
-  0.7729999999999998    0.4750000000000000    0.3780000000000000 # O2
-  0.0000000000000000    0.6919999999999995    0.1010000000000001 # O3
-  0.4999999999999999    0.6679999999999994    0.1019999999999997 # O4
-  0.0000000000000000    0.9819999999999997    0.3980000000000002 # O5
-  0.4999999999999999    0.0330000000000002    0.3930000000000000 # O6
-  0.7610000000000003    0.8489999999999996    0.6029999999999998 # O7
-  0.7270000000000001    0.5249999999999999    0.8780000000000000 # O8
-  0.4999999999999999    0.3080000000000004    0.6010000000000001 # O9
-  0.0000000000000000    0.3320000000000004    0.6020000000000002 # O10
-  0.4999999999999999    0.0180000000000003    0.8980000000000001 # O11
-  0.0000000000000000    0.9669999999999997    0.8930000000000000 # O12
-  0.2610000000000003    0.1510000000000003    0.1029999999999999 # O13
-  0.2270000000000001    0.4750000000000000    0.3780000000000000 # O14
-  0.2389999999999996    0.8489999999999996    0.6029999999999998 # O15
-  0.2729999999999999    0.5249999999999999    0.8780000000000000 # O16
diff --git a/test/functional/python/data/orthorhombic/POSCAR-032 b/test/functional/python/data/orthorhombic/POSCAR-032
deleted file mode 100644
index d115ff8b0..000000000
--- a/test/functional/python/data/orthorhombic/POSCAR-032
+++ /dev/null
@@ -1,75 +0,0 @@
-$cell vectors
-1.0
- 10.3880951119650256    0.0000000000000000    0.0000000000000000
-  0.0000000000000000   10.4193950972370697    0.0000000000000000
-  0.0000000000000000    0.0000000000000000   10.7006949648736676
- 8 12 48
-Direct
-  0.1877000000000003    0.4953000000000000    0.7377000000000002 # Gd1
-  0.4929000000000005    0.3123000000000000    0.2630999999999999 # Gd2
-  0.8123000000000004    0.5046999999999999    0.7377000000000002 # Gd3
-  0.5071000000000001    0.6876999999999999    0.2630999999999999 # Gd4
-  0.3123000000000000    0.9953000000000002    0.7377000000000002 # Gd5
-  0.0070999999999999    0.8123000000000002    0.2630999999999999 # Gd6
-  0.6877000000000001    0.0047000000000002    0.7377000000000002 # Gd7
-  0.9929000000000002    0.1877000000000002    0.2630999999999999 # Gd8
-  0.2056000000000000    0.4888999999999998    0.3572000000000000 # Mo1
-  0.0028000000000001    0.2063999999999999    0.6425000000000004 # Mo2
-  0.2423000000000000    0.2427999999999998    0.0000000000000000 # Mo3
-  0.7944000000000001    0.5111000000000001    0.3572000000000000 # Mo4
-  0.9972000000000003    0.7936000000000001    0.6425000000000004 # Mo5
-  0.7577000000000002    0.7572000000000000    0.0000000000000000 # Mo6
-  0.2944000000000002    0.9889000000000000    0.3572000000000000 # Mo7
-  0.4972000000000003    0.7064000000000000    0.6425000000000004 # Mo8
-  0.2577000000000003    0.7428000000000000    0.0000000000000000 # Mo9
-  0.7056000000000004    0.0110999999999999    0.3572000000000000 # Mo10
-  0.5028000000000005    0.2936000000000003    0.6425000000000004 # Mo11
-  0.7423000000000003    0.2571999999999999    0.0000000000000000 # Mo12
-  0.1921000000000003    0.4882000000000003    0.5186000000000001 # O1
-  0.4801000000000002    0.3053000000000002    0.4825000000000002 # O2
-  0.1287000000000001    0.0069000000000003    0.3111999999999999 # O3
-  0.4940000000000003    0.1279999999999999    0.6899000000000000 # O4
-  0.1579000000000003    0.1557000000000000    0.6815000000000002 # O5
-  0.1571000000000000    0.3359999999999999    0.3074000000000003 # O6
-  0.3840000000000002    0.3837000000000002    0.7191000000000002 # O7
-  0.3848000000000000    0.1144999999999999    0.2940999999999999 # O8
-  0.1255000000000001    0.1708000000000001    0.0937000000000003 # O9
-  0.3174000000000000    0.1264000000000004    0.9074000000000001 # O10
-  0.3544999999999999    0.3196999999999998    0.0984000000000000 # O11
-  0.1704000000000004    0.3571000000000002    0.9024000000000000 # O12
-  0.8079000000000004    0.5118000000000001    0.5186000000000001 # O13
-  0.5199000000000005    0.6947000000000001    0.4825000000000002 # O14
-  0.8713000000000000    0.9931000000000000    0.3111999999999999 # O15
-  0.5060000000000002    0.8719999999999999    0.6899000000000000 # O16
-  0.8421000000000004    0.8442999999999998    0.6815000000000002 # O17
-  0.8429000000000000    0.6640000000000000    0.3074000000000003 # O18
-  0.6160000000000004    0.6163000000000002    0.7191000000000002 # O19
-  0.6152000000000002    0.8854999999999998    0.2940999999999999 # O20
-  0.8745000000000006    0.8291999999999997    0.0937000000000003 # O21
-  0.6826000000000005    0.8735999999999999    0.9074000000000001 # O22
-  0.6455000000000003    0.6803000000000001    0.0984000000000000 # O23
-  0.8296000000000001    0.6429000000000001    0.9024000000000000 # O24
-  0.3079000000000000    0.9882000000000000    0.5186000000000001 # O25
-  0.0199000000000001    0.8052999999999999    0.4825000000000002 # O26
-  0.3713000000000002    0.5069000000000000    0.3111999999999999 # O27
-  0.0060000000000000    0.6280000000000001    0.6899000000000000 # O28
-  0.3421000000000000    0.6557000000000002    0.6815000000000002 # O29
-  0.3429000000000003    0.8360000000000002    0.3074000000000003 # O30
-  0.1160000000000001    0.8836999999999999    0.7191000000000002 # O31
-  0.1152000000000004    0.6145000000000002    0.2940999999999999 # O32
-  0.3745000000000002    0.6708000000000003    0.0937000000000003 # O33
-  0.1826000000000003    0.6264000000000001    0.9074000000000001 # O34
-  0.1455000000000000    0.8197000000000001    0.0984000000000000 # O35
-  0.3295999999999999    0.8571000000000004    0.9024000000000000 # O36
-  0.6921000000000002    0.0118000000000000    0.5186000000000001 # O37
-  0.9801000000000002    0.1947000000000000    0.4825000000000002 # O38
-  0.6287000000000004    0.4930999999999999    0.3111999999999999 # O39
-  0.9940000000000001    0.3720000000000003    0.6899000000000000 # O40
-  0.6579000000000002    0.3443000000000003    0.6815000000000002 # O41
-  0.6571000000000005    0.1639999999999998    0.3074000000000003 # O42
-  0.8840000000000000    0.1163000000000000    0.7191000000000002 # O43
-  0.8848000000000003    0.3855000000000003    0.2940999999999999 # O44
-  0.6254999999999999    0.3292000000000002    0.0937000000000003 # O45
-  0.8174000000000003    0.3735999999999999    0.9074000000000001 # O46
-  0.8545000000000001    0.1802999999999999    0.0984000000000000 # O47
-  0.6704000000000001    0.1429000000000000    0.9024000000000000 # O48
diff --git a/test/functional/python/data/orthorhombic/POSCAR-032-2 b/test/functional/python/data/orthorhombic/POSCAR-032-2
deleted file mode 100644
index 8ca675c37..000000000
--- a/test/functional/python/data/orthorhombic/POSCAR-032-2
+++ /dev/null
@@ -1,47 +0,0 @@
-$cell vectors
-1.0
-  5.8839972313322217    0.0000000000000000    0.0000000000000000
-  0.0000000000000000   11.7679944626644364    0.0000000000000000
-  0.0000000000000000    0.0000000000000000    8.2199961321466422
- 8 8 24
-Direct
-  0.7059999999999996    0.1270000000000000    0.0000000000000000 # Pb1
-  0.7059999999999996    0.1270000000000000    0.5000000000000003 # Pb2
-  0.2940000000000003    0.8730000000000003    0.0000000000000000 # Pb3
-  0.2940000000000003    0.8730000000000003    0.5000000000000003 # Pb4
-  0.7939999999999998    0.6270000000000003    0.0000000000000000 # Pb5
-  0.7939999999999998    0.6270000000000003    0.5000000000000003 # Pb6
-  0.2060000000000002    0.3730000000000003    0.0000000000000000 # Pb7
-  0.2060000000000002    0.3730000000000003    0.5000000000000003 # Pb8
-  0.2430000000000001    0.1240000000000001    0.2500000000000002 # Zr1
-  0.2430000000000001    0.1240000000000001    0.7499999999999998 # Zr2
-  0.7570000000000000    0.8760000000000002    0.2500000000000002 # Zr3
-  0.7570000000000000    0.8760000000000002    0.7499999999999998 # Zr4
-  0.2570000000000003    0.6240000000000004    0.2500000000000002 # Zr5
-  0.2570000000000003    0.6240000000000004    0.7499999999999998 # Zr6
-  0.7429999999999997    0.3760000000000003    0.2500000000000002 # Zr7
-  0.7429999999999997    0.3760000000000003    0.7499999999999998 # Zr8
-  0.2700000000000004    0.1500000000000002    0.9799999999999996 # O1
-  0.2699999999999995    0.1500000000000002    0.4800000000000000 # O2
-  0.0400000000000004    0.2700000000000002    0.3000000000000003 # O3
-  0.0400000000000004    0.2700000000000002    0.7499999999999998 # O4
-  0.0000000000000000    0.5000000000000003    0.2500000000000002 # O5
-  0.0000000000000000    0.5000000000000003    0.7999999999999999 # O6
-  0.0000000000000000    0.0000000000000000    0.2500000000000002 # O7
-  0.0000000000000000    0.0000000000000000    0.7999999999999999 # O8
-  0.7299999999999996    0.8500000000000005    0.9799999999999996 # O9
-  0.7299999999999996    0.8500000000000001    0.4800000000000000 # O10
-  0.9599999999999996    0.7300000000000001    0.3000000000000003 # O11
-  0.9599999999999996    0.7300000000000001    0.7499999999999998 # O12
-  0.2300000000000000    0.6500000000000001    0.9799999999999996 # O13
-  0.2300000000000000    0.6500000000000001    0.4800000000000000 # O14
-  0.4600000000000000    0.7700000000000001    0.3000000000000003 # O15
-  0.4600000000000000    0.7700000000000001    0.7499999999999998 # O16
-  0.4999999999999996    0.0000000000000000    0.2500000000000002 # O17
-  0.4999999999999996    0.0000000000000000    0.7999999999999999 # O18
-  0.4999999999999996    0.5000000000000003    0.2500000000000002 # O19
-  0.4999999999999996    0.5000000000000003    0.7999999999999999 # O20
-  0.7700000000000000    0.3500000000000001    0.9799999999999996 # O21
-  0.7700000000000000    0.3500000000000001    0.4800000000000000 # O22
-  0.5399999999999999    0.2300000000000001    0.3000000000000003 # O23
-  0.5399999999999999    0.2300000000000001    0.7499999999999998 # O24
diff --git a/test/functional/python/data/orthorhombic/POSCAR-033 b/test/functional/python/data/orthorhombic/POSCAR-033
deleted file mode 100644
index be1fc45ea..000000000
--- a/test/functional/python/data/orthorhombic/POSCAR-033
+++ /dev/null
@@ -1,32 +0,0 @@
-$cell vectors
-   1.00000000000000
-     4.1085543821297383    0.0000000000000000    0.0000000000000000
-     0.0000000000000000    5.5910714829032732    0.0000000000000000
-     0.0000000000000000    0.0000000000000000    4.0556376957516144
-   4   8
-Direct
-  0.0552404277620372  0.6243403796084981  0.9976529545055615
-  0.9447595722379627  0.3756596203915018  0.4976529545055615
-  0.4447595722379627  0.1243403796084982  0.4976529545055615
-  0.5552404277620370  0.8756596203915018  0.9976529545055615
-  0.0304379475560083  0.5867245522234480  0.3412098299435093
-  0.1177476461925874  0.1698515023077087  0.4111372155509292
-  0.9695620524439846  0.4132754477765522  0.8412098299435093
-  0.8822523538074127  0.8301484976922841  0.9111372155509293
-  0.4695620524439917  0.0867245522234479  0.8412098299435093
-  0.3822523538074126  0.6698515023077158  0.9111372155509293
-  0.5304379475560154  0.9132754477765519  0.3412098299435093
-  0.6177476461925873  0.3301484976922913  0.4111372155509292
-
-  0.00000000E+00  0.00000000E+00  0.00000000E+00
-  0.00000000E+00  0.00000000E+00  0.00000000E+00
-  0.00000000E+00  0.00000000E+00  0.00000000E+00
-  0.00000000E+00  0.00000000E+00  0.00000000E+00
-  0.00000000E+00  0.00000000E+00  0.00000000E+00
-  0.00000000E+00  0.00000000E+00  0.00000000E+00
-  0.00000000E+00  0.00000000E+00  0.00000000E+00
-  0.00000000E+00  0.00000000E+00  0.00000000E+00
-  0.00000000E+00  0.00000000E+00  0.00000000E+00
-  0.00000000E+00  0.00000000E+00  0.00000000E+00
-  0.00000000E+00  0.00000000E+00  0.00000000E+00
-  0.00000000E+00  0.00000000E+00  0.00000000E+00
diff --git a/test/functional/python/data/orthorhombic/POSCAR-033-2 b/test/functional/python/data/orthorhombic/POSCAR-033-2
deleted file mode 100644
index 30127f338..000000000
--- a/test/functional/python/data/orthorhombic/POSCAR-033-2
+++ /dev/null
@@ -1,31 +0,0 @@
-$cell vectors
-1.0
-  5.4559974327241001    0.0000000000000000    0.0000000000000000
-  0.0000000000000000    4.8139977348119158    0.0000000000000000
-  0.0000000000000000    0.0000000000000000   11.7869944537241444
- 8 16
-Direct
-  0.9679999999999990    0.0359999999999998    0.0090000000000001 # Sb1
-  0.3660000000000000    0.0159999999999997    0.2529999999999999 # Sb2
-  0.0319999999999998    0.9640000000000002    0.5089999999999999 # Sb3
-  0.6339999999999998    0.9840000000000004    0.7530000000000001 # Sb4
-  0.5320000000000004    0.5359999999999998    0.5089999999999999 # Sb5
-  0.1340000000000004    0.5159999999999996    0.7530000000000001 # Sb6
-  0.4679999999999995    0.4640000000000002    0.0090000000000001 # Sb7
-  0.8659999999999997    0.4840000000000003    0.2529999999999999 # Sb8
-  0.3400000000000002    0.1769999999999997    0.0961999999999998 # O1
-  0.1589999999999999    0.7100000000000002    0.1950000000000003 # O2
-  0.0860000000000001    0.2080000000000000    0.3120000000000001 # O3
-  0.3299999999999998    0.8400000000000000    0.4100000000000002 # O4
-  0.6599999999999997    0.8230000000000002    0.5962000000000002 # O5
-  0.8410000000000001    0.2899999999999997    0.6950000000000001 # O6
-  0.9139999999999998    0.7919999999999999    0.8119999999999998 # O7
-  0.6700000000000000    0.1599999999999999    0.9099999999999999 # O8
-  0.1600000000000002    0.6769999999999997    0.5962000000000002 # O9
-  0.3409999999999996    0.2100000000000003    0.6950000000000001 # O10
-  0.4140000000000003    0.7080000000000000    0.8119999999999998 # O11
-  0.1699999999999996    0.3400000000000000    0.9099999999999999 # O12
-  0.8399999999999996    0.3230000000000002    0.0961999999999998 # O13
-  0.6589999999999993    0.7899999999999997    0.1950000000000003 # O14
-  0.5859999999999996    0.2919999999999999    0.3120000000000001 # O15
-  0.8300000000000004    0.6599999999999998    0.4100000000000002 # O16
diff --git a/test/functional/python/data/orthorhombic/POSCAR-033-3 b/test/functional/python/data/orthorhombic/POSCAR-033-3
deleted file mode 100644
index fda3c6d89..000000000
--- a/test/functional/python/data/orthorhombic/POSCAR-033-3
+++ /dev/null
@@ -1,59 +0,0 @@
-$cell vectors
-1.0
-  6.9989967066781427    0.0000000000000000    0.0000000000000000
-  0.0000000000000000   13.8479934839375538    0.0000000000000000
-  0.0000000000000000    0.0000000000000000    9.0939957208931332
- 4 12 28 8
-Direct
-  0.2645999999999998    0.0708000000000001    1.0000000000000000 # Ta1
-  0.7354000000000002    0.9292000000000002    0.4999999999999998 # Ta2
-  0.2354000000000002    0.5707999999999999    0.4999999999999998 # Ta3
-  0.7646000000000006    0.4292000000000001    1.0000000000000000 # Ta4
-  0.2712999999999999    0.0994000000000000    0.5049000000000005 # K1
-  0.7274000000000004    0.1458000000000001    0.2311999999999999 # K2
-  0.2374000000000003    0.3420000000000000    0.7818000000000003 # K3
-  0.7287000000000000    0.9005999999999998    0.0049000000000000 # K4
-  0.2726000000000005    0.8541999999999998    0.7311999999999996 # K5
-  0.7626000000000004    0.6579999999999998    0.2818000000000000 # K6
-  0.2287000000000000    0.5994000000000004    0.0049000000000000 # K7
-  0.7726000000000006    0.6457999999999999    0.7311999999999996 # K8
-  0.2626000000000004    0.8420000000000003    0.2818000000000000 # K9
-  0.7713000000000000    0.4006000000000001    0.5049000000000005 # K10
-  0.2274000000000002    0.3542000000000001    0.2311999999999999 # K11
-  0.7374000000000004    0.1580000000000001    0.7818000000000003 # K12
-  0.5363000000000001    0.0794000000000000    0.9889999999999997 # F1
-  0.2738000000000000    0.2062000000000000    0.9549999999999996 # F2
-  0.3063000000000002    0.0788000000000002    0.7890000000000000 # F3
-  0.2943000000000000    0.0586999999999999    1.2048000000000001 # F4
-  0.3213999999999999   -0.0659999999999999    1.0189999999999995 # F5
-  0.5262000000000004    0.2736999999999999    0.3711000000000000 # F6
-  0.9790000000000001    0.2450000000000001    0.6142999999999998 # F7
-  0.4637000000000007    0.9206000000000000    0.4890000000000001 # F8
-  0.7262000000000001    0.7938000000000000    0.4549999999999999 # F9
-  0.6937000000000005    0.9212000000000001    0.2890000000000004 # F10
-  0.7056999999999999    0.9413000000000000    0.7047999999999996 # F11
-  0.6785999999999999    1.0659999999999998    0.5189999999999999 # F12
-  0.4738000000000003    0.7262999999999999    0.8710999999999998 # F13
-  0.0209999999999999    0.7549999999999998    0.1143000000000001 # F14
- -0.0363000000000001    0.5794000000000001    0.4890000000000001 # F15
-  0.2262000000000000    0.7061999999999997    0.4549999999999999 # F16
-  0.1937000000000005    0.5788000000000000    0.2890000000000004 # F17
-  0.2057000000000000    0.5587000000000001    0.7047999999999996 # F18
-  0.1786000000000000    0.4340000000000002    0.5189999999999999 # F19
-  0.9738000000000001    0.7737000000000001    0.8710999999999998 # F20
-  0.5209999999999999    0.7449999999999999    0.1143000000000001 # F21
-  1.0363000000000000    0.4206000000000001    0.9889999999999997 # F22
-  0.7738000000000007    0.2938000000000002    0.9549999999999996 # F23
-  0.8063000000000002    0.4212000000000000    0.7890000000000000 # F24
-  0.7942999999999999    0.4413000000000002    1.2048000000000001 # F25
-  0.8214000000000006    0.5660000000000001    1.0189999999999995 # F26
-  0.0261999999999997    0.2262999999999999    0.3711000000000000 # F27
-  0.4790000000000001    0.2550000000000001    0.6142999999999998 # F28
-  0.0195000000000003    0.0431000000000002    1.1098000000000001 # O1
- -0.0039999999999996    0.0347000000000000    0.9309999999999997 # O2
-  0.9805000000000004    0.9569000000000001    0.6098000000000002 # O3
-  1.0040000000000002    0.9653000000000000    0.4310000000000000 # O4
-  0.4805000000000004    0.5431000000000000    0.6098000000000002 # O5
-  0.5040000000000003    0.5346999999999998    0.4310000000000000 # O6
-  0.5195000000000004    0.4569000000000000    1.1098000000000001 # O7
-  0.4960000000000005    0.4653000000000001    0.9309999999999997 # O8
diff --git a/test/functional/python/data/orthorhombic/POSCAR-034 b/test/functional/python/data/orthorhombic/POSCAR-034
deleted file mode 100644
index c70bae5bc..000000000
--- a/test/functional/python/data/orthorhombic/POSCAR-034
+++ /dev/null
@@ -1,63 +0,0 @@
-$cell vectors
-1.0
- 10.8899948758001148    0.0000000000000000    0.0000000000000000
-  0.0000000000000000   12.0299943393824957    0.0000000000000000
-  0.0000000000000000    0.0000000000000000    5.9199972143927173
- 8 16 32
-Direct
-  0.2540000000000001    0.0000000000000000    0.5255000000000001 # W1
-  0.0000000000000000    0.8474999999999999    0.4999999999999996 # W2
-  0.0000000000000000    0.1379999999999998    0.4999999999999996 # W3
-  0.7459999999999999    0.0000000000000000    0.4745000000000000 # W4
-  0.7539999999999998    0.5000000000000002    0.9744999999999996 # W5
-  0.5000000000000001    0.3475000000000001    0.0000000000000000 # W6
-  0.5000000000000001    0.6380000000000000    0.0000000000000000 # W7
-  0.2459999999999999    0.4999999999999998    0.0255000000000005 # W8
-  0.7508999999999999    0.1710999999999999    0.9876999999999994 # Ag1
-  0.2349000000000000    0.8175999999999995    0.0091999999999998 # Ag2
-  0.0000000000000000    0.9871999999999996    0.0000000000000000 # Ag3
-  0.0000000000000000    0.6531000000000001    0.9999999999999991 # Ag4
-  0.0000000000000000    0.3147999999999999    0.0000000000000000 # Ag5
-  0.0000000000000000    0.5091999999999997    0.4999999999999996 # Ag6
-  0.2491000000000001    0.1710999999999999    0.0122999999999997 # Ag7
-  0.7651000000000001    0.8175999999999995    0.9907999999999995 # Ag8
-  0.2508999999999999    0.6710999999999997    0.5122999999999992 # Ag9
-  0.7349000000000001    0.3176000000000003    0.4907999999999998 # Ag10
-  0.5000000000000001    0.4872000000000001    0.4999999999999996 # Ag11
-  0.5000000000000001    0.1530999999999999    0.4999999999999996 # Ag12
-  0.5000000000000001    0.8147999999999999    0.4999999999999996 # Ag13
-  0.5000000000000001    0.0092000000000000    0.0000000000000000 # Ag14
-  0.7491000000000002    0.6710999999999997    0.4876999999999999 # Ag15
-  0.2651000000000001    0.3176000000000003    0.5092000000000003 # Ag16
-  0.3680000000000001    0.6119999999999998    0.1950000000000000 # O1
-  0.3680000000000001    0.3779999999999999    0.1880000000000001 # O2
-  0.4190000000000003    0.7350000000000000    0.8149999999999998 # O3
-  0.4249999999999999    0.2630000000000000    0.7919999999999994 # O4
-  0.1620000000000003    0.4940000000000000    0.2820000000000001 # O5
-  0.4139999999999998    0.4960000000000001    0.8469999999999996 # O6
-  0.1890000000000002    0.6119999999999998    0.8569999999999995 # O7
-  0.1930000000000003    0.3790000000000001    0.8999999999999994 # O8
-  0.6320000000000000    0.6119999999999998    0.8049999999999993 # O9
-  0.6320000000000000    0.3779999999999999    0.8119999999999999 # O10
-  0.5809999999999998    0.7350000000000000    0.1850000000000002 # O11
-  0.5749999999999998    0.2630000000000000    0.2079999999999997 # O12
-  0.8379999999999999    0.4940000000000000    0.7179999999999999 # O13
-  0.5860000000000003    0.4960000000000001    0.1530000000000003 # O14
-  0.8109999999999999    0.6119999999999998    0.1429999999999997 # O15
-  0.8069999999999999    0.3790000000000001    0.0999999999999997 # O16
-  0.8679999999999998    0.1120000000000001    0.3049999999999995 # O17
-  0.8679999999999998    0.8779999999999997    0.3119999999999995 # O18
-  0.9190000000000002    0.2349999999999997    0.6849999999999998 # O19
-  0.9249999999999998    0.7629999999999999    0.7080000000000001 # O20
-  0.6620000000000003    0.9939999999999999    0.2179999999999995 # O21
-  0.9139999999999999    0.9959999999999999    0.6530000000000000 # O22
-  0.6890000000000003    0.1120000000000001    0.6430000000000001 # O23
-  0.6930000000000003    0.8790000000000000    0.5999999999999993 # O24
-  0.1320000000000000    0.1120000000000001    0.6949999999999996 # O25
-  0.1320000000000000    0.8779999999999997    0.6879999999999996 # O26
-  0.0809999999999999    0.2349999999999997    0.3150000000000003 # O27
-  0.0750000000000002    0.7629999999999999    0.2919999999999999 # O28
-  0.3379999999999999    0.9939999999999999    0.7819999999999996 # O29
-  0.0860000000000002    0.9959999999999999    0.3470000000000001 # O30
-  0.3109999999999999    0.1120000000000001    0.3569999999999999 # O31
-  0.3070000000000002    0.8790000000000000    0.3999999999999999 # O32
diff --git a/test/functional/python/data/orthorhombic/POSCAR-034-2 b/test/functional/python/data/orthorhombic/POSCAR-034-2
deleted file mode 100644
index fff337b45..000000000
--- a/test/functional/python/data/orthorhombic/POSCAR-034-2
+++ /dev/null
@@ -1,39 +0,0 @@
-$cell vectors
-1.0
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-  0.0000000000000000   10.5219950489594840    0.0000000000000000
-  0.0000000000000000    0.0000000000000000    7.9459962610750843
- 8 4 4 16
-Direct
-  0.0000000000000000    0.5000000000000002    0.7580000000000002 # K1
-  0.0000000000000000    0.0000000000000000    0.4480000000000001 # K2
-  0.2468000000000001    0.2349000000000003    0.9480000000000001 # K3
-  0.7532000000000000    0.7651000000000001    0.9480000000000001 # K4
-  0.5000000000000000    0.0000000000000000    0.2580000000000003 # K5
-  0.5000000000000000    0.5000000000000002    0.9480000000000001 # K6
-  0.2531999999999999    0.7349000000000001    0.4480000000000001 # K7
-  0.7468000000000000    0.2650999999999999    0.4480000000000001 # K8
-  0.0000000000000000    0.0000000000000000    0.9519000000000003 # Ag1
-  0.0000000000000000    0.5000000000000002    0.2248999999999999 # Ag2
-  0.5000000000000000    0.5000000000000002    0.4519000000000002 # Ag3
-  0.5000000000000000    0.0000000000000000    0.7249000000000004 # Ag4
-  0.7272000000000000    0.7254000000000000    0.4484999999999999 # Sb1
-  0.2728000000000000    0.2745999999999999    0.4484999999999999 # Sb2
-  0.7727999999999999    0.2254000000000004    0.9485000000000006 # Sb3
-  0.2272000000000000    0.7746000000000002    0.9485000000000006 # Sb4
-  0.5500000000000002    0.7050999999999999    0.2672000000000001 # S1
-  0.7103999999999998    0.5518000000000002    0.6321999999999999 # S2
-  0.9238000000000002    0.7208000000000000    0.3036999999999997 # S3
-  0.7201000000000001    0.9228000000000000    0.5872000000000002 # S4
-  0.4500000000000003    0.2949000000000000    0.2672000000000001 # S5
-  0.2896000000000001    0.4482000000000004    0.6321999999999999 # S6
-  0.0762000000000000    0.2792000000000001    0.3036999999999997 # S7
-  0.2799000000000003    0.0772000000000001    0.5872000000000002 # S8
-  0.9500000000000002    0.2050999999999997    0.7672000000000002 # S9
-  0.7896000000000001    0.0518000000000000    0.1321999999999999 # S10
-  0.5761999999999999    0.2208000000000002    0.8037000000000004 # S11
-  0.7799000000000004    0.4228000000000001    0.0872000000000003 # S12
-  0.0500000000000003    0.7949000000000003    0.7672000000000002 # S13
-  0.2103999999999999    0.9482000000000002    0.1321999999999999 # S14
-  0.4238000000000000    0.7791999999999999    0.8037000000000004 # S15
-  0.2201000000000003    0.5771999999999998    0.0872000000000003 # S16
diff --git a/test/functional/python/data/orthorhombic/POSCAR-035 b/test/functional/python/data/orthorhombic/POSCAR-035
deleted file mode 100644
index cbb593f55..000000000
--- a/test/functional/python/data/orthorhombic/POSCAR-035
+++ /dev/null
@@ -1,29 +0,0 @@
-$cell vectors
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- 2 4 16
-Direct
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-  0.5000000000000001    0.5000000000000000    0.9719999999999993 # Mo2
-  0.1866000000000001    0.0000000000000000    0.9760000000000002 # V1
-  0.6865999999999999    0.5000000000000000    0.9760000000000002 # V2
-  0.8134000000000000    0.0000000000000000    0.9760000000000002 # V3
-  0.3134000000000000    0.5000000000000000    0.9760000000000002 # V4
-  0.0000000000000000    0.5000000000000000    0.9300000000000007 # O1
-  0.0000000000000000    0.0000000000000000    0.5553999999999999 # O2
-  0.1890000000000000    0.0000000000000000    0.5177000000000008 # O3
-  0.0961000000000000    0.0000000000000000    0.0936000000000004 # O4
-  0.2018000000000000    0.5000000000000000    0.1114999999999999 # O5
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-  0.5000000000000001    0.5000000000000000    0.5553999999999999 # O7
-  0.6890000000000002    0.5000000000000000    0.5177000000000008 # O8
-  0.5960999999999999    0.5000000000000000    0.0936000000000004 # O9
-  0.7017999999999998    0.0000000000000000    0.1114999999999999 # O10
-  0.8109999999999999    0.0000000000000000    0.5177000000000008 # O11
-  0.9038999999999999    0.0000000000000000    0.0936000000000004 # O12
-  0.7981999999999999    0.5000000000000000    0.1114999999999999 # O13
-  0.3109999999999998    0.5000000000000000    0.5177000000000008 # O14
-  0.4039000000000001    0.5000000000000000    0.0936000000000004 # O15
-  0.2982000000000000    0.0000000000000000    0.1114999999999999 # O16
diff --git a/test/functional/python/data/orthorhombic/POSCAR-035-2 b/test/functional/python/data/orthorhombic/POSCAR-035-2
deleted file mode 100644
index 64e7d86b4..000000000
--- a/test/functional/python/data/orthorhombic/POSCAR-035-2
+++ /dev/null
@@ -1,103 +0,0 @@
-$cell vectors
-1.0
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- 18 24 54
-Direct
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-  0.1292999999999999    0.7904000000000001    0.9961999999999998 # Ca17
-  0.6293000000000001    0.2904000000000001    0.9961999999999998 # Ca18
-  0.1088000000000000    0.0938999999999999    0.4872999999999997 # Ga1
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-  0.3877999999999998    0.0000000000000000    0.3898000000000000 # Ga3
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-  0.8878000000000003    0.5000000000000000    0.3898000000000000 # Ga7
-  0.5000000000000000    0.7623000000000000    0.4705000000000004 # Ga8
-  0.8912000000000004    0.9061000000000000    0.4872999999999997 # Ga9
-  0.7995000000000002    0.6654000000000001    0.4365999999999999 # Ga10
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-  0.1122000000000002    0.5000000000000000    0.3898000000000000 # Ga15
-  0.5000000000000000    0.2377000000000001    0.4705000000000004 # Ga16
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-  0.7995000000000002    0.3346000000000000    0.4365999999999999 # Ga18
-  0.3912000000000000    0.5938999999999999    0.4872999999999997 # Ga19
-  0.2995000000000002    0.8346000000000002    0.4365999999999999 # Ga20
-  0.1088000000000000    0.9061000000000000    0.4872999999999997 # Ga21
-  0.2005000000000002    0.6654000000000001    0.4365999999999999 # Ga22
-  0.6088000000000000    0.4061000000000000    0.4872999999999997 # Ga23
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-  0.3910000000000001    0.0000000000000000    0.7279999999999999 # O1
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-  0.0000000000000000    0.5000000000000000    0.2260000000000000 # O6
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-  0.1690000000000002    0.4150000000000001    0.2270000000000002 # O9
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-  0.8910000000000000    0.5000000000000000    0.7279999999999999 # O11
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-  0.5000000000000000    0.6540000000000001    0.5979999999999996 # O14
-  0.7940000000000003    0.8610000000000001    0.6569999999999999 # O15
-  0.5000000000000000    0.0000000000000000    0.2260000000000000 # O16
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-  0.6690000000000002    0.9150000000000000    0.2270000000000002 # O19
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-  0.1089999999999999    0.5000000000000000    0.7279999999999999 # O29
-  0.3960000000000002    0.5000000000000000    0.6540000000000005 # O30
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-  0.5000000000000000    0.2280000000000001    0.1329999999999996 # O35
-  0.3309999999999998    0.0849999999999999    0.2270000000000002 # O36
-  0.8980000000000000    0.3040000000000002    0.6359999999999997 # O37
-  0.7060000000000000    0.3610000000000000    0.6569999999999999 # O38
-  0.8849999999999999    0.0889999999999999    0.1500000000000003 # O39
-  0.8310000000000000    0.4150000000000001    0.2270000000000002 # O40
-  0.7500000000000002    0.2500000000000002    0.2429999999999997 # O41
-  0.3980000000000000    0.8040000000000000    0.6359999999999997 # O42
-  0.2060000000000003    0.8610000000000001    0.6569999999999999 # O43
-  0.3850000000000001    0.5890000000000001    0.1500000000000003 # O44
-  0.3310000000000001    0.9150000000000000    0.2270000000000002 # O45
-  0.2500000000000002    0.7500000000000001    0.2429999999999997 # O46
-  0.1020000000000000    0.6960000000000002    0.6359999999999997 # O47
-  0.2940000000000002    0.6390000000000002    0.6569999999999999 # O48
-  0.1150000000000000    0.9110000000000000    0.1500000000000003 # O49
-  0.1690000000000002    0.5850000000000000    0.2270000000000002 # O50
-  0.6020000000000002    0.1960000000000002    0.6359999999999997 # O51
-  0.7940000000000003    0.1389999999999999    0.6569999999999999 # O52
-  0.6149999999999999    0.4110000000000001    0.1500000000000003 # O53
-  0.6690000000000002    0.0849999999999999    0.2270000000000002 # O54
diff --git a/test/functional/python/data/orthorhombic/POSCAR-036 b/test/functional/python/data/orthorhombic/POSCAR-036
deleted file mode 100644
index 7bba8b3da..000000000
--- a/test/functional/python/data/orthorhombic/POSCAR-036
+++ /dev/null
@@ -1,375 +0,0 @@
-$cell vectors
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- 80 48 240
-Direct
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-  0.9661999999999997    0.8939999999999998    0.7499999999999998 # Nb25
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-  0.7761999999999997    0.0964000000000001    0.0000000000000000 # O47
-  0.7911999999999998    0.1121000000000000    0.5000000000000000 # O48
-  0.5409999999999999    0.3836999999999999    0.5000000000000000 # O49
-  0.5287999999999998    0.4061999999999998    0.0000000000000000 # O50
-  0.7263999999999998    0.3850999999999998    0.5000000000000000 # O51
-  0.7037999999999999    0.3733999999999998    0.0000000000000000 # O52
-  0.5735999999999999    0.2064000000000002    0.5000000000000000 # O53
-  0.5660000000000001    0.1515000000000002    0.0000000000000000 # O54
-  0.6748999999999999    0.1676999999999999    0.5000000000000000 # O55
-  0.6853999999999998    0.1777000000000001    0.0000000000000000 # O56
-  0.9275999999999999    0.2978000000000000    0.0000000000000000 # O57
-  0.9268999999999998    0.3121999999999999    0.5000000000000000 # O58
-  0.8303999999999999    0.3134999999999998    0.0000000000000000 # O59
-  0.8192999999999998    0.2863000000000001    0.5000000000000000 # O60
-  0.9112999999999998    0.0708000000000003    0.7174000000000000 # O61
-  0.8388999999999999    0.0753000000000002    0.7706999999999997 # O62
-  0.9462999999999999    0.2128000000000002    0.7089000000000004 # O63
-  0.8041999999999999    0.2129000000000000    0.7739999999999999 # O64
-  0.5139000000000000    0.4962999999999999    0.7193000000000001 # O65
-  0.7346999999999998    0.4910999999999998    0.7690000000000001 # O66
-  0.5171999999999999    0.1299000000000002    0.7336000000000006 # O67
-  0.7317999999999997    0.1403000000000000    0.7055000000000003 # O68
-  0.5856000000000000    0.0702000000000000    0.7312000000000003 # O69
-  0.6618999999999997    0.0726000000000000    0.7848000000000001 # O70
-  0.6268000000000001    0.2127000000000001    0.7805000000000001 # O71
-  0.8769999999999999    0.2741999999999999    0.7426000000000004 # O72
-  0.9110000000000000    0.4186999999999999    0.7838999999999999 # O73
-  0.8401000000000002    0.4255000000000000    0.7050000000000003 # O74
-  0.9835999999999997    0.3491999999999998    0.7739000000000003 # O75
-  0.7703000000000000    0.3430000000000000    0.7745000000000003 # O76
-  0.5508999999999998    0.2694999999999999    0.7979000000000006 # O77
-  0.6999999999999998    0.2816000000000000    0.7504000000000003 # O78
-  0.5850999999999998    0.4047999999999999    0.7808000000000000 # O79
-  0.6611999999999998    0.4112999999999999    0.7207000000000002 # O80
-  0.8871999999999998    0.9836999999999999    0.0000000000000000 # O81
-  0.6328000000000000    0.4909999999999997    0.0000000000000000 # O82
-  0.8578999999999999    0.4929999999999998    0.0000000000000000 # O83
-  0.6129999999999998    0.9944999999999998    0.0000000000000000 # O84
-  0.5392999999999999    0.6000999999999997    0.5000000000000000 # O85
-  0.5248999999999999    0.6039000000000000    0.0000000000000000 # O86
-  0.7237999999999999    0.5963999999999999    0.5000000000000000 # O87
-  0.7088000000000000    0.6120999999999999    0.0000000000000000 # O88
-  0.9590000000000000    0.8836999999999997    0.0000000000000000 # O89
-  0.9711999999999998    0.9061999999999999    0.5000000000000000 # O90
-  0.7736000000000000    0.8851000000000000    0.0000000000000000 # O91
-  0.7961999999999998    0.8734000000000000    0.5000000000000000 # O92
-  0.9263999999999999    0.7063999999999999    0.0000000000000000 # O93
-  0.9339999999999998    0.6514999999999997    0.5000000000000000 # O94
-  0.8250999999999998    0.6676999999999997    0.0000000000000000 # O95
-  0.8145999999999999    0.6776999999999999    0.5000000000000000 # O96
-  0.5723999999999999    0.7977999999999997    0.5000000000000000 # O97
-  0.5731000000000001    0.8121999999999997    0.0000000000000000 # O98
-  0.6695999999999999    0.8134999999999999    0.5000000000000000 # O99
-  0.6807000000000001    0.7862999999999998    0.0000000000000000 # O100
-  0.5886999999999998    0.5707999999999998    0.7826000000000003 # O101
-  0.6611000000000000    0.5753000000000001    0.7293000000000004 # O102
-  0.5537000000000000    0.7127999999999998    0.7911000000000004 # O103
-  0.6958000000000000    0.7128999999999999    0.7260000000000002 # O104
-  0.9860999999999998    0.9962999999999995    0.7807000000000003 # O105
-  0.7652999999999998    0.9910999999999996    0.7310000000000000 # O106
-  0.9827999999999998    0.6298999999999999    0.7664000000000004 # O107
-  0.7681999999999999    0.6402999999999998    0.7944999999999999 # O108
-  0.9144000000000000    0.5701999999999998    0.7688000000000000 # O109
-  0.8380999999999998    0.5725999999999998    0.7152000000000001 # O110
-  0.8731999999999996    0.7126999999999999    0.7195000000000003 # O111
-  0.6229999999999999    0.7741999999999998    0.7573999999999997 # O112
-  0.5890000000000001    0.9186999999999997    0.7161000000000001 # O113
-  0.6599000000000000    0.9254999999999999    0.7950000000000002 # O114
-  0.5163999999999997    0.8491999999999997    0.7261000000000001 # O115
-  0.7296999999999998    0.8429999999999999    0.7254999999999999 # O116
-  0.9491000000000001    0.7695000000000000    0.7021000000000004 # O117
-  0.7999999999999997    0.7815999999999997    0.7495999999999999 # O118
-  0.9148999999999998    0.9047999999999998    0.7192000000000002 # O119
-  0.8387999999999998    0.9112999999999998    0.7793000000000000 # O120
-  0.3871999999999999    0.9836999999999998    0.5000000000000000 # O121
-  0.1328000000000000    0.4910000000000000    0.5000000000000000 # O122
-  0.3578999999999999    0.4929999999999998    0.5000000000000000 # O123
-  0.1130000000000000    0.9944999999999998    0.5000000000000000 # O124
-  0.0393000000000000    0.6000999999999997    0.0000000000000000 # O125
-  0.0249000000000000    0.6039000000000000    0.5000000000000000 # O126
-  0.2238000000000000    0.5963999999999999    0.0000000000000000 # O127
-  0.2088000000000000    0.6120999999999999    0.5000000000000000 # O128
-  0.4590000000000000    0.8836999999999997    0.5000000000000000 # O129
-  0.4712000000000000    0.9061999999999999    0.0000000000000000 # O130
-  0.2736000000000001    0.8851000000000000    0.5000000000000000 # O131
-  0.2962000000000001    0.8734000000000000    0.0000000000000000 # O132
-  0.4263999999999999    0.7063999999999999    0.5000000000000000 # O133
-  0.4339999999999999    0.6514999999999997    0.0000000000000000 # O134
-  0.3250999999999999    0.6676999999999997    0.5000000000000000 # O135
-  0.3145999999999999    0.6776999999999999    0.0000000000000000 # O136
-  0.0724000000000001    0.7977999999999997    0.0000000000000000 # O137
-  0.0731000000000001    0.8121999999999997    0.5000000000000000 # O138
-  0.1695999999999999    0.8134999999999999    0.0000000000000000 # O139
-  0.1806999999999999    0.7862999999999998    0.5000000000000000 # O140
-  0.0886999999999999    0.5707999999999998    0.2826000000000001 # O141
-  0.1611000000000000    0.5753000000000001    0.2293000000000003 # O142
-  0.0537000000000001    0.7127999999999998    0.2910999999999998 # O143
-  0.1957999999999999    0.7128999999999999    0.2260000000000001 # O144
-  0.4860999999999998    0.9962999999999995    0.2807000000000002 # O145
-  0.2653000000000000    0.9910999999999996    0.2310000000000000 # O146
-  0.4828000000000001    0.6298999999999999    0.2664000000000004 # O147
-  0.2682000000000000    0.6402999999999998    0.2944999999999998 # O148
-  0.4144000000000000    0.5701999999999998    0.2687999999999998 # O149
-  0.3381000000000000    0.5725999999999998    0.2152000000000001 # O150
-  0.3731999999999999    0.7126999999999999    0.2195000000000001 # O151
-  0.1230000000000000    0.7741999999999998    0.2573999999999997 # O152
-  0.0890000000000000    0.9186999999999997    0.2161000000000001 # O153
-  0.1599000000000000    0.9254999999999999    0.2950000000000001 # O154
-  0.0164000000000000    0.8491999999999997    0.2260999999999999 # O155
-  0.2297000000000001    0.8429999999999999    0.2254999999999998 # O156
-  0.4490999999999999    0.7695000000000000    0.2021000000000003 # O157
-  0.2999999999999999    0.7815999999999997    0.2495999999999999 # O158
-  0.4148999999999999    0.9047999999999998    0.2192000000000001 # O159
-  0.3388000000000001    0.9112999999999998    0.2792999999999999 # O160
-  0.4113000000000000    0.0708000000000003    0.7826000000000003 # O161
-  0.3388999999999999    0.0752999999999999    0.7293000000000004 # O162
-  0.4462999999999999    0.2128000000000002    0.7911000000000004 # O163
-  0.3042000000000000    0.2129000000000000    0.7260000000000002 # O164
-  0.0139000000000000    0.4962999999999999    0.7807000000000003 # O165
-  0.2346999999999999    0.4910999999999998    0.7310000000000000 # O166
-  0.0172000000000001    0.1298999999999999    0.7664000000000004 # O167
-  0.2318000000000000    0.1403000000000000    0.7944999999999999 # O168
-  0.0856000000000001    0.0702000000000000    0.7688000000000000 # O169
-  0.1619000000000000    0.0726000000000000    0.7152000000000001 # O170
-  0.1268000000000000    0.2127000000000001    0.7195000000000003 # O171
-  0.3769999999999999    0.2741999999999999    0.7573999999999997 # O172
-  0.4109999999999999    0.4186999999999999    0.7161000000000001 # O173
-  0.3400999999999999    0.4255000000000000    0.7950000000000002 # O174
-  0.4835999999999997    0.3491999999999998    0.7261000000000001 # O175
-  0.2702999999999999    0.3430000000000000    0.7254999999999999 # O176
-  0.0509000000000000    0.2695000000000002    0.7021000000000004 # O177
-  0.2000000000000000    0.2816000000000000    0.7495999999999999 # O178
-  0.0851000000000000    0.4047999999999999    0.7192000000000002 # O179
-  0.1612000000000000    0.4112999999999999    0.7793000000000000 # O180
-  0.9112999999999998    0.0708000000000000    0.2826000000000001 # O181
-  0.8388999999999999    0.0753000000000002    0.2293000000000003 # O182
-  0.9462999999999997    0.2128000000000002    0.2910999999999998 # O183
-  0.8041999999999999    0.2129000000000000    0.2260000000000001 # O184
-  0.5139000000000000    0.4962999999999999    0.2807000000000002 # O185
-  0.7346999999999998    0.4910999999999998    0.2310000000000000 # O186
-  0.5171999999999999    0.1299000000000002    0.2664000000000004 # O187
-  0.7317999999999997    0.1403000000000000    0.2944999999999998 # O188
-  0.5856000000000000    0.0702000000000000    0.2687999999999998 # O189
-  0.6618999999999997    0.0726000000000000    0.2152000000000001 # O190
-  0.6268000000000001    0.2127000000000001    0.2195000000000001 # O191
-  0.8769999999999999    0.2741999999999999    0.2573999999999997 # O192
-  0.9110000000000000    0.4186999999999999    0.2161000000000001 # O193
-  0.8400999999999998    0.4255000000000000    0.2950000000000001 # O194
-  0.9835999999999997    0.3491999999999998    0.2260999999999999 # O195
-  0.7703000000000000    0.3430000000000000    0.2254999999999998 # O196
-  0.5508999999999998    0.2694999999999999    0.2021000000000003 # O197
-  0.6999999999999998    0.2816000000000000    0.2495999999999999 # O198
-  0.5850999999999998    0.4047999999999999    0.2192000000000001 # O199
-  0.6611999999999998    0.4112999999999999    0.2792999999999999 # O200
-  0.5886999999999998    0.5707999999999998    0.2174000000000000 # O201
-  0.6611000000000000    0.5753000000000001    0.2706999999999997 # O202
-  0.5537000000000000    0.7127999999999998    0.2089000000000003 # O203
-  0.6958000000000000    0.7128999999999999    0.2740000000000000 # O204
-  0.9860999999999998    0.9962999999999995    0.2192999999999999 # O205
-  0.7652999999999998    0.9910999999999996    0.2690000000000001 # O206
-  0.9827999999999998    0.6298999999999999    0.2335999999999997 # O207
-  0.7681999999999999    0.6402999999999998    0.2055000000000003 # O208
-  0.9144000000000000    0.5701999999999998    0.2312000000000002 # O209
-  0.8380999999999998    0.5725999999999998    0.2848000000000000 # O210
-  0.8731999999999996    0.7126999999999999    0.2805000000000000 # O211
-  0.6229999999999999    0.7741999999999998    0.2426000000000003 # O212
-  0.5890000000000001    0.9186999999999997    0.2838999999999999 # O213
-  0.6599000000000000    0.9254999999999999    0.2050000000000001 # O214
-  0.5163999999999997    0.8491999999999997    0.2739000000000002 # O215
-  0.7296999999999998    0.8429999999999999    0.2745000000000002 # O216
-  0.9491000000000001    0.7695000000000000    0.2978999999999998 # O217
-  0.7999999999999997    0.7815999999999997    0.2504000000000002 # O218
-  0.9148999999999998    0.9047999999999998    0.2808000000000000 # O219
-  0.8387999999999998    0.9112999999999998    0.2207000000000002 # O220
-  0.0887000000000001    0.5707999999999998    0.7174000000000000 # O221
-  0.1611000000000000    0.5753000000000001    0.7706999999999997 # O222
-  0.0537000000000001    0.7127999999999998    0.7089000000000004 # O223
-  0.1957999999999999    0.7128999999999999    0.7739999999999999 # O224
-  0.4860999999999998    0.9962999999999995    0.7193000000000001 # O225
-  0.2653000000000000    0.9910999999999996    0.7690000000000001 # O226
-  0.4828000000000001    0.6298999999999999    0.7336000000000006 # O227
-  0.2682000000000000    0.6402999999999998    0.7055000000000003 # O228
-  0.4144000000000000    0.5701999999999998    0.7312000000000003 # O229
-  0.3381000000000000    0.5725999999999998    0.7848000000000001 # O230
-  0.3731999999999999    0.7126999999999999    0.7805000000000001 # O231
-  0.1230000000000000    0.7741999999999998    0.7426000000000004 # O232
-  0.0890000000000000    0.9186999999999997    0.7838999999999999 # O233
-  0.1599000000000000    0.9254999999999999    0.7050000000000003 # O234
-  0.0164000000000001    0.8491999999999997    0.7739000000000003 # O235
-  0.2297000000000001    0.8429999999999999    0.7745000000000003 # O236
-  0.4490999999999999    0.7695000000000000    0.7979000000000006 # O237
-  0.2999999999999999    0.7815999999999997    0.7504000000000003 # O238
-  0.4148999999999999    0.9047999999999998    0.7808000000000000 # O239
-  0.3388000000000001    0.9112999999999998    0.7207000000000002 # O240
diff --git a/test/functional/python/data/orthorhombic/POSCAR-036-2 b/test/functional/python/data/orthorhombic/POSCAR-036-2
deleted file mode 100644
index 8068f078f..000000000
--- a/test/functional/python/data/orthorhombic/POSCAR-036-2
+++ /dev/null
@@ -1,207 +0,0 @@
-$cell vectors
-1.0
- 17.2799918690381986    0.0000000000000000    0.0000000000000000
-  0.0000000000000000    9.9799953039931264    0.0000000000000000
-  0.0000000000000000    0.0000000000000000   13.5499936241590007
- 24 56 120
-Direct
-  0.1936000000000000    0.1906000000000002    0.2478000000000002 # Pb1
-  0.1317000000000000    0.1377999999999998    0.7587000000000003 # Pb2
-  0.0000000000000000    0.2616999999999999    0.2355999999999999 # Pb3
-  0.0000000000000000    0.3932999999999998    0.7505000000000001 # Pb4
-  0.6936000000000000    0.6905999999999998    0.2477999999999998 # Pb5
-  0.6316999999999999    0.6377999999999999    0.7587000000000003 # Pb6
-  0.5000000000000000    0.7616999999999999    0.2355999999999999 # Pb7
-  0.5000000000000000    0.8932999999999998    0.7505000000000001 # Pb8
-  0.8064000000000000    0.8093999999999998    0.7478000000000005 # Pb9
-  0.8682999999999998    0.8621999999999997    0.2587000000000000 # Pb10
-  0.0000000000000000    0.7383000000000002    0.7356000000000000 # Pb11
-  0.0000000000000000    0.6066999999999998    0.2504999999999998 # Pb12
-  0.3063999999999999    0.3093999999999998    0.7477999999999999 # Pb13
-  0.3683000000000000    0.3622000000000002    0.2587000000000000 # Pb14
-  0.5000000000000000    0.2383000000000001    0.7356000000000000 # Pb15
-  0.5000000000000000    0.1067000000000003    0.2504999999999998 # Pb16
-  0.8064000000000000    0.1906000000000002    0.2478000000000002 # Pb17
-  0.8682999999999998    0.1377999999999998    0.7587000000000003 # Pb18
-  0.3063999999999999    0.6905999999999998    0.2477999999999998 # Pb19
-  0.3683000000000000    0.6377999999999999    0.7587000000000003 # Pb20
-  0.1936000000000000    0.8094000000000003    0.7477999999999999 # Pb21
-  0.1317000000000000    0.8621999999999997    0.2587000000000000 # Pb22
-  0.6936000000000000    0.3093999999999998    0.7478000000000005 # Pb23
-  0.6316999999999999    0.3622000000000002    0.2587000000000000 # Pb24
-  0.1680000000000000    0.9990000000000000    0.0090000000000000 # Mn1
-  0.0830000000000001    0.2509999999999999    0.0080000000000002 # Mn2
-  0.1660000000000000    0.4970000000000003    0.1520000000000000 # Mn3
-  0.2500000000000000    0.2509999999999999    0.0009999999999998 # Mn4
-  0.0000000000000000    0.0030000000000004    0.0000000000000000 # Mn5
-  0.0000000000000000    0.5040000000000000    0.0009999999999998 # Mn6
-  0.0849999999999999    0.2549999999999999    0.5090000000000002 # Mn7
-  0.1680000000000000    0.4970000000000003    0.3560000000000000 # Mn8
-  0.6679999999999999    0.4989999999999999    0.0090000000000000 # Mn9
-  0.5829999999999999    0.7509999999999999    0.0080000000000002 # Mn10
-  0.6660000000000000    0.9970000000000002    0.1520000000000000 # Mn11
-  0.7499999999999999    0.7509999999999999    0.0009999999999998 # Mn12
-  0.5000000000000000    0.5029999999999999    0.0000000000000000 # Mn13
-  0.5000000000000000    0.0040000000000000    0.0009999999999998 # Mn14
-  0.5849999999999999    0.7549999999999999    0.5090000000000002 # Mn15
-  0.6679999999999999    0.9969999999999996    0.3560000000000000 # Mn16
-  0.8319999999999999    0.0010000000000001    0.5090000000000002 # Mn17
-  0.9169999999999998    0.7490000000000002    0.5080000000000000 # Mn18
-  0.8339999999999997    0.5029999999999999    0.6520000000000001 # Mn19
-  0.7499999999999999    0.7490000000000002    0.5010000000000000 # Mn20
-  0.0000000000000000    0.9969999999999996    0.5000000000000002 # Mn21
-  0.0000000000000000    0.4960000000000002    0.5010000000000000 # Mn22
-  0.9150000000000000    0.7449999999999997    0.0090000000000000 # Mn23
-  0.8319999999999999    0.5029999999999999    0.8560000000000002 # Mn24
-  0.3319999999999999    0.5010000000000002    0.5090000000000002 # Mn25
-  0.4169999999999999    0.2490000000000001    0.5080000000000000 # Mn26
-  0.3340000000000000    0.0029999999999998    0.6520000000000001 # Mn27
-  0.2500000000000000    0.2490000000000001    0.5010000000000000 # Mn28
-  0.5000000000000000    0.4970000000000003    0.5000000000000002 # Mn29
-  0.5000000000000000    0.9959999999999997    0.5010000000000000 # Mn30
-  0.4149999999999998    0.2449999999999997    0.0090000000000000 # Mn31
-  0.3319999999999999    0.0029999999999998    0.8560000000000002 # Mn32
-  0.8319999999999999    0.9990000000000000    0.0090000000000000 # Mn33
-  0.9169999999999998    0.2509999999999999    0.0079999999999998 # Mn34
-  0.8339999999999997    0.4970000000000003    0.1520000000000000 # Mn35
-  0.7499999999999999    0.2509999999999999    0.0009999999999998 # Mn36
-  0.9150000000000000    0.2549999999999999    0.5090000000000002 # Mn37
-  0.8319999999999999    0.4970000000000003    0.3560000000000000 # Mn38
-  0.3319999999999999    0.4989999999999999    0.0090000000000000 # Mn39
-  0.4169999999999999    0.7509999999999999    0.0080000000000002 # Mn40
-  0.3340000000000000    0.9969999999999996    0.1520000000000000 # Mn41
-  0.2500000000000000    0.7509999999999999    0.0009999999999998 # Mn42
-  0.4150000000000001    0.7549999999999999    0.5090000000000002 # Mn43
-  0.3319999999999999    0.9969999999999996    0.3560000000000000 # Mn44
-  0.1680000000000000    0.0010000000000001    0.5090000000000002 # Mn45
-  0.0830000000000001    0.7490000000000002    0.5080000000000000 # Mn46
-  0.1660000000000000    0.5029999999999999    0.6520000000000001 # Mn47
-  0.2500000000000000    0.7490000000000002    0.5010000000000000 # Mn48
-  0.0849999999999999    0.7449999999999997    0.0090000000000000 # Mn49
-  0.1680000000000000    0.5029999999999999    0.8560000000000002 # Mn50
-  0.6679999999999999    0.5010000000000002    0.5090000000000002 # Mn51
-  0.5829999999999999    0.2490000000000001    0.5080000000000000 # Mn52
-  0.6660000000000000    0.0029999999999998    0.6520000000000001 # Mn53
-  0.7499999999999999    0.2490000000000001    0.5010000000000000 # Mn54
-  0.5849999999999999    0.2450000000000002    0.0090000000000000 # Mn55
-  0.6679999999999999    0.0030000000000004    0.8560000000000002 # Mn56
-  0.2479999999999999    0.0860000000000001    0.0829999999999998 # O1
-  0.2399999999999999    0.4100000000000000    0.2610000000000000 # O2
-  0.0790000000000000    0.7060000000000002    0.9330000000000003 # O3
-  0.2399999999999999    0.0870000000000002    0.4210000000000002 # O4
-  0.0000000000000000    0.1739999999999999    0.9170000000000001 # O5
-  0.0000000000000000    0.3160000000000001    0.4379999999999999 # O6
-  0.0000000000000000    0.1600000000000003    0.5690000000000001 # O7
-  0.0000000000000000    0.3479999999999997    0.0759999999999998 # O8
-  0.3350000000000002    0.1790000000000000    0.9299999999999998 # O9
-  0.0780000000000001    0.0860000000000001    0.0790000000000001 # O10
-  0.0860000000000001    0.0770000000000000    0.4290000000000003 # O11
-  0.0780000000000001    0.4280000000000001    0.5910000000000001 # O12
-  0.0870000000000000    0.4280000000000001    0.2710000000000002 # O13
-  0.3319999999999999    0.1760000000000001    0.5910000000000001 # O14
-  0.1760000000000000    0.3550000000000000    0.7690000000000000 # O15
-  0.1650000000000001    0.1800000000000001    0.9360000000000001 # O16
-  0.1690000000000000    0.1630000000000001    0.5770000000000002 # O17
-  0.7479999999999999    0.5860000000000001    0.0830000000000002 # O18
-  0.7400000000000000    0.9099999999999999    0.2610000000000000 # O19
-  0.5790000000000001    0.2060000000000001    0.9330000000000003 # O20
-  0.7400000000000000    0.5870000000000002    0.4210000000000002 # O21
-  0.5000000000000000    0.6739999999999999    0.9170000000000001 # O22
-  0.5000000000000000    0.8159999999999999    0.4379999999999999 # O23
-  0.5000000000000000    0.6599999999999998    0.5690000000000001 # O24
-  0.5000000000000000    0.8479999999999999    0.0759999999999998 # O25
-  0.8349999999999999    0.6790000000000000    0.9299999999999998 # O26
-  0.5779999999999997    0.5860000000000001    0.0790000000000001 # O27
-  0.5859999999999999    0.5770000000000001    0.4290000000000003 # O28
-  0.5779999999999997    0.9280000000000002    0.5910000000000001 # O29
-  0.5869999999999999    0.9280000000000002    0.2709999999999998 # O30
-  0.8319999999999999    0.6760000000000000    0.5910000000000001 # O31
-  0.6760000000000000    0.8550000000000000    0.7690000000000005 # O32
-  0.6650000000000000    0.6800000000000002    0.9360000000000001 # O33
-  0.6689999999999999    0.6630000000000001    0.5770000000000002 # O34
-  0.7519999999999999    0.9140000000000000    0.5830000000000000 # O35
-  0.7600000000000000    0.5900000000000000    0.7610000000000002 # O36
-  0.9209999999999999    0.2939999999999999    0.4330000000000001 # O37
-  0.7600000000000000    0.9129999999999998    0.9210000000000004 # O38
-  0.0000000000000000    0.8260000000000003    0.4170000000000000 # O39
-  0.0000000000000000    0.6840000000000001    0.9380000000000001 # O40
-  0.0000000000000000    0.8399999999999997    0.0689999999999998 # O41
-  0.0000000000000000    0.6520000000000004    0.5760000000000001 # O42
-  0.6650000000000000    0.8210000000000002    0.4300000000000002 # O43
-  0.9219999999999998    0.9140000000000000    0.5790000000000003 # O44
-  0.9139999999999998    0.9230000000000005    0.9290000000000002 # O45
-  0.9219999999999998    0.5720000000000001    0.0910000000000000 # O46
-  0.9130000000000000    0.5720000000000001    0.7710000000000004 # O47
-  0.6679999999999997    0.8240000000000001    0.0910000000000000 # O48
-  0.8240000000000000    0.6450000000000000    0.2690000000000001 # O49
-  0.8349999999999999    0.8200000000000000    0.4360000000000003 # O50
-  0.8310000000000001    0.8370000000000001    0.0770000000000000 # O51
-  0.2520000000000001    0.4140000000000000    0.5830000000000000 # O52
-  0.2600000000000001    0.0900000000000000    0.7610000000000002 # O53
-  0.4209999999999999    0.7940000000000000    0.4330000000000001 # O54
-  0.2600000000000001    0.4130000000000004    0.9210000000000004 # O55
-  0.5000000000000000    0.3260000000000002    0.4170000000000000 # O56
-  0.5000000000000000    0.1840000000000000    0.9380000000000001 # O57
-  0.5000000000000000    0.3399999999999998    0.0689999999999998 # O58
-  0.5000000000000000    0.1520000000000003    0.5760000000000001 # O59
-  0.1650000000000001    0.3210000000000001    0.4300000000000002 # O60
-  0.4219999999999998    0.4140000000000000    0.5789999999999998 # O61
-  0.4139999999999999    0.4230000000000000    0.9290000000000002 # O62
-  0.4219999999999998    0.0719999999999999    0.0910000000000000 # O63
-  0.4130000000000000    0.0719999999999999    0.7709999999999999 # O64
-  0.1680000000000000    0.3239999999999999    0.0910000000000000 # O65
-  0.3240000000000000    0.1450000000000000    0.2690000000000001 # O66
-  0.3349999999999999    0.3200000000000000    0.4359999999999999 # O67
-  0.3309999999999997    0.3369999999999999    0.0770000000000000 # O68
-  0.7519999999999999    0.0860000000000001    0.0830000000000002 # O69
-  0.7600000000000000    0.4100000000000000    0.2610000000000000 # O70
-  0.9209999999999999    0.7060000000000002    0.9330000000000003 # O71
-  0.7600000000000000    0.0870000000000002    0.4210000000000002 # O72
-  0.6650000000000000    0.1790000000000000    0.9299999999999998 # O73
-  0.9219999999999998    0.0860000000000001    0.0790000000000001 # O74
-  0.9139999999999998    0.0770000000000000    0.4290000000000003 # O75
-  0.9219999999999998    0.4280000000000001    0.5910000000000001 # O76
-  0.9130000000000000    0.4280000000000001    0.2710000000000002 # O77
-  0.6679999999999997    0.1760000000000001    0.5910000000000001 # O78
-  0.8240000000000000    0.3550000000000000    0.7690000000000005 # O79
-  0.8349999999999999    0.1800000000000001    0.9360000000000001 # O80
-  0.8310000000000001    0.1630000000000001    0.5770000000000002 # O81
-  0.2520000000000001    0.5860000000000001    0.0830000000000002 # O82
-  0.2600000000000001    0.9099999999999999    0.2610000000000000 # O83
-  0.4209999999999999    0.2060000000000001    0.9330000000000003 # O84
-  0.2600000000000001    0.5870000000000002    0.4210000000000002 # O85
-  0.1650000000000001    0.6790000000000000    0.9299999999999998 # O86
-  0.4219999999999998    0.5860000000000001    0.0790000000000001 # O87
-  0.4139999999999999    0.5770000000000001    0.4289999999999999 # O88
-  0.4219999999999998    0.9280000000000002    0.5910000000000001 # O89
-  0.4130000000000000    0.9280000000000002    0.2709999999999998 # O90
-  0.1680000000000000    0.6760000000000000    0.5910000000000001 # O91
-  0.3240000000000000    0.8550000000000000    0.7690000000000000 # O92
-  0.3349999999999999    0.6800000000000002    0.9360000000000001 # O93
-  0.3310000000000000    0.6630000000000001    0.5770000000000002 # O94
-  0.2480000000000002    0.9140000000000000    0.5830000000000000 # O95
-  0.2399999999999999    0.5900000000000000    0.7610000000000002 # O96
-  0.0790000000000000    0.2939999999999999    0.4330000000000001 # O97
-  0.2399999999999999    0.9129999999999998    0.9210000000000004 # O98
-  0.3350000000000002    0.8210000000000002    0.4300000000000002 # O99
-  0.0780000000000001    0.9140000000000000    0.5789999999999998 # O100
-  0.0860000000000001    0.9229999999999999    0.9290000000000002 # O101
-  0.0780000000000001    0.5720000000000001    0.0910000000000000 # O102
-  0.0870000000000000    0.5720000000000001    0.7709999999999999 # O103
-  0.3319999999999999    0.8240000000000001    0.0910000000000000 # O104
-  0.1760000000000000    0.6450000000000000    0.2690000000000001 # O105
-  0.1650000000000001    0.8200000000000000    0.4360000000000003 # O106
-  0.1690000000000000    0.8370000000000001    0.0770000000000000 # O107
-  0.7479999999999999    0.4140000000000000    0.5830000000000000 # O108
-  0.7400000000000000    0.0900000000000000    0.7610000000000002 # O109
-  0.5790000000000001    0.7940000000000000    0.4330000000000001 # O110
-  0.7400000000000000    0.4130000000000004    0.9210000000000004 # O111
-  0.8349999999999999    0.3210000000000001    0.4300000000000002 # O112
-  0.5779999999999997    0.4140000000000000    0.5789999999999998 # O113
-  0.5859999999999999    0.4230000000000000    0.9290000000000002 # O114
-  0.5779999999999997    0.0719999999999999    0.0910000000000000 # O115
-  0.5869999999999999    0.0719999999999999    0.7710000000000004 # O116
-  0.8319999999999999    0.3239999999999999    0.0910000000000000 # O117
-  0.6760000000000000    0.1450000000000000    0.2690000000000001 # O118
-  0.6650000000000000    0.3200000000000000    0.4360000000000003 # O119
-  0.6689999999999999    0.3369999999999999    0.0770000000000000 # O120
diff --git a/test/functional/python/data/orthorhombic/POSCAR-037 b/test/functional/python/data/orthorhombic/POSCAR-037
deleted file mode 100644
index 3659ef42e..000000000
--- a/test/functional/python/data/orthorhombic/POSCAR-037
+++ /dev/null
@@ -1,99 +0,0 @@
-$cell vectors
-1.0
- 12.0729943191491973    0.0000000000000000    0.0000000000000000
-  0.0000000000000000   19.0229910488838918    0.0000000000000000
-  0.0000000000000000    0.0000000000000000    5.8759972350965510
- 24 60 8
-Direct
-  0.1078000000000001    0.0659999999999999    0.0000000000000000 # Sb1
-  0.6878000000000002    0.0651000000000000    0.1135000000000003 # Sb2
-  0.0926000000000002    0.2069000000000001    0.6316000000000005 # Sb3
-  0.6078000000000000    0.5659999999999999    0.0000000000000000 # Sb4
-  0.1878000000000002    0.5650999999999999    0.1135000000000003 # Sb5
-  0.5926000000000001    0.7068999999999998    0.6316000000000005 # Sb6
-  0.8922000000000003    0.9339999999999996    0.0000000000000000 # Sb7
-  0.3122000000000002    0.9349000000000000    0.1135000000000003 # Sb8
-  0.9074000000000002    0.7930999999999998    0.6316000000000005 # Sb9
-  0.3922000000000000    0.4340000000000001    0.0000000000000000 # Sb10
-  0.8122000000000001    0.4348999999999998    0.1135000000000003 # Sb11
-  0.4073999999999997    0.2930999999999998    0.6316000000000005 # Sb12
-  0.8921999999999999    0.0659999999999999    0.5000000000000006 # Sb13
-  0.3122000000000002    0.0651000000000000    0.6134999999999998 # Sb14
-  0.9074000000000002    0.2069000000000001    0.1315999999999999 # Sb15
-  0.3922000000000000    0.5659999999999999    0.5000000000000006 # Sb16
-  0.8122000000000001    0.5650999999999999    0.6134999999999998 # Sb17
-  0.4074000000000002    0.7068999999999998    0.1315999999999999 # Sb18
-  0.1078000000000001    0.9339999999999996    0.5000000000000006 # Sb19
-  0.6878000000000002    0.9349000000000000    0.6134999999999998 # Sb20
-  0.0926000000000002    0.7930999999999998    0.1315999999999999 # Sb21
-  0.6078000000000000    0.4340000000000001    0.5000000000000006 # Sb22
-  0.1878000000000002    0.4348999999999998    0.6135000000000008 # Sb23
-  0.5926000000000001    0.2930999999999998    0.1315999999999999 # Sb24
-  0.0000000000000000    0.0000000000000000    0.8460000000000003 # O1
-  0.2422999999999999    0.0000000000000000    0.8880000000000002 # O2
-  0.8470000000000002    0.1009999999999999    0.1700000000000003 # O3
-  0.0071000000000002    0.1652000000000000    0.8930000000000002 # O4
-  0.3085000000000002    0.1674999999999998    0.9396000000000003 # O5
-  0.2847000000000001    0.1546999999999999    0.3499999999999999 # O6
-  0.4455999999999998    0.2124000000000000    0.2011000000000001 # O7
-  0.4236999999999999    0.0878000000000001    0.1626999999999998 # O8
-  0.5000000000000000    0.4999999999999999    0.8460000000000003 # O9
-  0.7423000000000000    0.4999999999999999    0.8880000000000002 # O10
-  0.3470000000000001    0.6009999999999999    0.1700000000000003 # O11
-  0.5071000000000002    0.6651999999999999    0.8930000000000002 # O12
-  0.8085000000000002    0.6674999999999998    0.9396000000000003 # O13
-  0.7847000000000002    0.6546999999999997    0.3499999999999999 # O14
-  0.9456000000000003    0.7123999999999999    0.2011000000000001 # O15
-  0.9236999999999997    0.5878000000000000    0.1626999999999998 # O16
-  0.7577000000000002    0.0000000000000000    0.8880000000000002 # O17
-  0.1530000000000000    0.8989999999999997    0.1700000000000003 # O18
-  0.9929000000000002    0.8347999999999999    0.8930000000000002 # O19
-  0.6915000000000002    0.8324999999999997    0.9396000000000003 # O20
-  0.7153000000000005    0.8452999999999998    0.3499999999999999 # O21
-  0.5544000000000002    0.7875999999999999    0.2011000000000001 # O22
-  0.5763000000000001    0.9121999999999999    0.1626999999999998 # O23
-  0.2577000000000001    0.4999999999999999    0.8880000000000012 # O24
-  0.6530000000000000    0.3990000000000000    0.1700000000000003 # O25
-  0.4929000000000002    0.3347999999999999    0.8930000000000002 # O26
-  0.1915000000000002    0.3325000000000001    0.9396000000000003 # O27
-  0.2152999999999999    0.3453000000000000    0.3499999999999999 # O28
-  0.0544000000000002    0.2876000000000000    0.2011000000000001 # O29
-  0.0763000000000001    0.4121999999999998    0.1626999999999998 # O30
-  0.0000000000000000    0.0000000000000000    0.3459999999999997 # O31
-  0.7577000000000002    0.0000000000000000    0.3879999999999998 # O32
-  0.1530000000000000    0.1009999999999999    0.6700000000000007 # O33
-  0.9929000000000002    0.1652000000000000    0.3929999999999998 # O34
-  0.6915000000000002    0.1674999999999998    0.4396000000000005 # O35
-  0.7152999999999999    0.1546999999999999    0.8500000000000004 # O36
-  0.5544000000000002    0.2124000000000000    0.7011000000000006 # O37
-  0.5763000000000001    0.0878000000000001    0.6627000000000003 # O38
-  0.5000000000000000    0.4999999999999999    0.3460000000000006 # O39
-  0.2577000000000001    0.4999999999999999    0.3880000000000007 # O40
-  0.6530000000000000    0.6009999999999999    0.6700000000000007 # O41
-  0.4929000000000002    0.6651999999999999    0.3929999999999998 # O42
-  0.1915000000000002    0.6674999999999998    0.4396000000000005 # O43
-  0.2152999999999999    0.6546999999999997    0.8500000000000004 # O44
-  0.0544000000000002    0.7123999999999999    0.7011000000000006 # O45
-  0.0763000000000001    0.5878000000000000    0.6627000000000003 # O46
-  0.2422999999999999    0.0000000000000000    0.3880000000000007 # O47
-  0.8470000000000002    0.8989999999999997    0.6700000000000007 # O48
-  0.0071000000000002    0.8347999999999999    0.3929999999999998 # O49
-  0.3085000000000002    0.8324999999999997    0.4396000000000005 # O50
-  0.2847000000000001    0.8452999999999998    0.8500000000000004 # O51
-  0.4456000000000003    0.7875999999999999    0.7011000000000006 # O52
-  0.4236999999999999    0.9121999999999999    0.6627000000000003 # O53
-  0.7423000000000000    0.4999999999999999    0.3880000000000007 # O54
-  0.3470000000000001    0.3990000000000000    0.6700000000000007 # O55
-  0.5071000000000002    0.3347999999999999    0.3929999999999998 # O56
-  0.8085000000000002    0.3324999999999997    0.4396000000000005 # O57
-  0.7847000000000002    0.3453000000000000    0.8500000000000004 # O58
-  0.9456000000000003    0.2876000000000000    0.7011000000000006 # O59
-  0.9236999999999997    0.4121999999999998    0.6627000000000003 # O60
-  0.3665000000000000    0.1554000000000000    0.1588999999999999 # S1
-  0.8665000000000000    0.6553999999999999    0.1588999999999999 # S2
-  0.6335000000000000    0.8445999999999998    0.1588999999999999 # S3
-  0.1335000000000000    0.3445999999999999    0.1588999999999999 # S4
-  0.6335000000000000    0.1554000000000000    0.6589000000000004 # S5
-  0.1335000000000000    0.6553999999999999    0.6589000000000004 # S6
-  0.3665000000000000    0.8445999999999998    0.6589000000000004 # S7
-  0.8665000000000000    0.3445999999999999    0.6589000000000004 # S8
diff --git a/test/functional/python/data/orthorhombic/POSCAR-037-2 b/test/functional/python/data/orthorhombic/POSCAR-037-2
deleted file mode 100644
index 7b3fdcc9b..000000000
--- a/test/functional/python/data/orthorhombic/POSCAR-037-2
+++ /dev/null
@@ -1,43 +0,0 @@
-$cell vectors
-1.0
-  5.8069972675639372    0.0000000000000000    0.0000000000000000
-  0.0000000000000000   14.5819931385598949    0.0000000000000000
-  0.0000000000000000    0.0000000000000000    4.7729977541041260
- 8 20 8
-Direct
-  0.1552000000000003    0.1483000000000000    0.1352000000000000 # Si1
-  0.6551999999999999    0.6483000000000000    0.1352000000000000 # Si2
-  0.8447999999999997    0.8517000000000000    0.1352000000000000 # Si3
-  0.3448000000000001    0.3517000000000001    0.1352000000000000 # Si4
-  0.8447999999999997    0.1483000000000000    0.6352000000000000 # Si5
-  0.3448000000000001    0.6483000000000000    0.6352000000000000 # Si6
-  0.1552000000000003    0.8517000000000000    0.6352000000000000 # Si7
-  0.6551999999999999    0.3517000000000001    0.6352000000000000 # Si8
-  0.3295000000000001    0.0717999999999998    0.0490999999999998 # O1
-  0.0931999999999998    0.1377000000000001    0.4785000000000005 # O2
-  0.2499999999999997    0.2500000000000002    0.0781000000000000 # O3
-  0.8294999999999996    0.5718000000000002    0.0490999999999998 # O4
-  0.5932000000000002    0.6377000000000000    0.4785000000000005 # O5
-  0.7500000000000000    0.7500000000000001    0.0781000000000000 # O6
-  0.6704999999999998    0.9282000000000001    0.0490999999999998 # O7
-  0.9067999999999999    0.8622999999999998    0.4785000000000005 # O8
-  0.1705000000000003    0.4282000000000002    0.0490999999999998 # O9
-  0.4067999999999997    0.3622999999999999    0.4785000000000005 # O10
-  0.6704999999999998    0.0717999999999998    0.5490999999999997 # O11
-  0.9067999999999999    0.1377000000000001    0.9784999999999995 # O12
-  0.7500000000000000    0.2500000000000002    0.5780999999999999 # O13
-  0.1705000000000003    0.5718000000000002    0.5490999999999997 # O14
-  0.4067999999999997    0.6377000000000000    0.9784999999999995 # O15
-  0.2499999999999997    0.7500000000000001    0.5780999999999999 # O16
-  0.3295000000000001    0.9282000000000001    0.5490999999999997 # O17
-  0.0931999999999998    0.8622999999999998    0.9784999999999995 # O18
-  0.8294999999999996    0.4282000000000002    0.5490999999999997 # O19
-  0.5932000000000002    0.3623000000000002    0.9784999999999995 # O20
-  0.3459999999999998    0.0584000000000000    0.6249999999999999 # Li1
-  0.8460000000000001    0.5584000000000000    0.6249999999999999 # Li2
-  0.6540000000000001    0.9416000000000000    0.6249999999999999 # Li3
-  0.1539999999999997    0.4415999999999999    0.6249999999999999 # Li4
-  0.6540000000000001    0.0584000000000000    0.1250000000000000 # Li5
-  0.1539999999999997    0.5584000000000000    0.1250000000000000 # Li6
-  0.3459999999999998    0.9416000000000000    0.1250000000000000 # Li7
-  0.8460000000000001    0.4415999999999999    0.1250000000000000 # Li8
diff --git a/test/functional/python/data/orthorhombic/POSCAR-038 b/test/functional/python/data/orthorhombic/POSCAR-038
deleted file mode 100644
index cc3e19737..000000000
--- a/test/functional/python/data/orthorhombic/POSCAR-038
+++ /dev/null
@@ -1,31 +0,0 @@
-$cell vectors
-1.0
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- 6 10 8
-Direct
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-  0.1999000000000000    0.0000000000000000    0.0000000000000000 # Li2
-  0.4782000000000002    0.4999999999999999    0.0000000000000000 # Li3
-  0.1254999999999999    0.0000000000000000    0.4999999999999999 # Li4
-  0.6999000000000000    0.0000000000000000    0.4999999999999999 # Li5
-  0.9782000000000001    0.4999999999999999    0.4999999999999999 # Li6
-  0.0010999999999999    0.0000000000000000    0.0000000000000000 # Ce1
-  0.7910999999999999    0.0000000000000000    0.0000000000000000 # Ce2
-  0.0628000000000001    0.4999999999999999    0.0000000000000000 # Ce3
-  0.8942999999999999    0.4999999999999999    0.0000000000000000 # Ce4
-  0.6831000000000000    0.4999999999999999    0.0000000000000000 # Ce5
-  0.5011000000000001    0.0000000000000000    0.4999999999999999 # Ce6
-  0.2911000000000000    0.0000000000000000    0.4999999999999999 # Ce7
-  0.5628000000000000    0.4999999999999999    0.4999999999999999 # Ce8
-  0.3943000000000000    0.4999999999999999    0.4999999999999999 # Ce9
-  0.1831000000000001    0.4999999999999999    0.4999999999999999 # Ce10
-  0.4057999999999998    0.1791999999999997    0.0000000000000000 # Ge1
-  0.2834999999999999    0.3175000000000004    0.0000000000000000 # Ge2
-  0.9057999999999998    0.1792000000000004    0.4999999999999999 # Ge3
-  0.7835000000000001    0.3175000000000004    0.4999999999999999 # Ge4
-  0.4057999999999998    0.8208000000000003    0.0000000000000000 # Ge5
-  0.2835000000000002    0.6824999999999997    0.0000000000000000 # Ge6
-  0.9057999999999998    0.8208000000000003    0.4999999999999999 # Ge7
-  0.7835000000000001    0.6824999999999997    0.4999999999999999 # Ge8
diff --git a/test/functional/python/data/orthorhombic/POSCAR-038-2 b/test/functional/python/data/orthorhombic/POSCAR-038-2
deleted file mode 100644
index 5d6e1d1be..000000000
--- a/test/functional/python/data/orthorhombic/POSCAR-038-2
+++ /dev/null
@@ -1,29 +0,0 @@
-$cell vectors
-1.0
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-  0.0000000000000000   11.9679943685560808    0.0000000000000000
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- 6 16
-Direct
-  0.0000000000000000    0.0000000000000000    0.9619999999999997 # U1
-  0.0000000000000000    0.3240000000000002    0.0000000000000000 # U2
-  0.0000000000000000    0.5000000000000003    0.4620000000000000 # U3
-  0.0000000000000000    0.8240000000000005    0.4999999999999996 # U4
-  0.0000000000000000    0.6760000000000004    0.0000000000000000 # U5
-  0.0000000000000000    0.1760000000000001    0.4999999999999996 # U6
-  0.5000000000000007    0.0000000000000000    0.9619999999999997 # O1
-  0.5000000000000007    0.3240000000000002    0.0000000000000000 # O2
-  0.0000000000000000    0.0000000000000000    0.5980000000000001 # O3
-  0.0000000000000000    0.1259999999999999    0.1969999999999998 # O4
-  0.0000000000000000    0.3280000000000002    0.3269999999999997 # O5
-  0.5000000000000007    0.5000000000000003    0.4620000000000000 # O6
-  0.5000000000000007    0.8240000000000005    0.4999999999999996 # O7
-  0.0000000000000000    0.5000000000000003    0.0979999999999997 # O8
-  0.0000000000000000    0.6260000000000002    0.6969999999999995 # O9
-  0.0000000000000000    0.8280000000000004    0.8270000000000002 # O10
-  0.5000000000000007    0.6760000000000004    0.0000000000000000 # O11
-  0.0000000000000000    0.8740000000000002    0.1969999999999998 # O12
-  0.0000000000000000    0.6720000000000003    0.3269999999999997 # O13
-  0.5000000000000007    0.1760000000000001    0.4999999999999996 # O14
-  0.0000000000000000    0.3740000000000003    0.6969999999999995 # O15
-  0.0000000000000000    0.1720000000000001    0.8270000000000002 # O16
diff --git a/test/functional/python/data/orthorhombic/POSCAR-039 b/test/functional/python/data/orthorhombic/POSCAR-039
deleted file mode 100644
index 2058e3e8c..000000000
--- a/test/functional/python/data/orthorhombic/POSCAR-039
+++ /dev/null
@@ -1,95 +0,0 @@
-$cell vectors
-1.0
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-  0.0000000000000000   38.5799818464984696    0.0000000000000000
-  0.0000000000000000    0.0000000000000000    5.5269973993156309
- 28 24 36
-Direct
-  0.7140000000000000    0.0359000000000000    0.2500000000000003 # Y1
-  0.2950000000000001    0.1075999999999999    0.2859999999999998 # Y2
-  0.7150000000000002    0.1798000000000000    0.2430000000000003 # Y3
-  0.2940000000000008    0.2500000000000000    0.2940000000000002 # Y4
-  0.7140000000000010    0.5359000000000002    0.7500000000000000 # Y5
-  0.2950000000000001    0.6076000000000001    0.7860000000000004 # Y6
-  0.7150000000000012    0.6798000000000000    0.7429999999999998 # Y7
-  0.2940000000000008    0.7500000000000000    0.7939999999999999 # Y8
-  0.2860000000000001    0.9641000000000001    0.2500000000000003 # Y9
-  0.7050000000000008    0.8923999999999999    0.2859999999999998 # Y10
-  0.2850000000000008    0.8202000000000000    0.2430000000000003 # Y11
-  0.7060000000000011    0.7500000000000000    0.2940000000000002 # Y12
-  0.2860000000000010    0.4641000000000001    0.7500000000000000 # Y13
-  0.7050000000000008    0.3924000000000000    0.7860000000000004 # Y14
-  0.2850000000000008    0.3202000000000000    0.7429999999999998 # Y15
-  0.7060000000000011    0.2500000000000000    0.7939999999999999 # Y16
-  0.2860000000000001    0.0359000000000000    0.7500000000000000 # Y17
-  0.7050000000000008    0.1076000000000001    0.7860000000000004 # Y18
-  0.2849999999999998    0.1798000000000000    0.7429999999999998 # Y19
-  0.2860000000000010    0.5359000000000002    0.2500000000000003 # Y20
-  0.7050000000000008    0.6076000000000001    0.2859999999999998 # Y21
-  0.2850000000000008    0.6798000000000000    0.2430000000000003 # Y22
-  0.7140000000000010    0.9641000000000001    0.7500000000000000 # Y23
-  0.2950000000000001    0.8923999999999999    0.7860000000000004 # Y24
-  0.7150000000000012    0.8202000000000000    0.7429999999999998 # Y25
-  0.7140000000000010    0.4641000000000001    0.2500000000000003 # Y26
-  0.2950000000000001    0.3924000000000000    0.2859999999999998 # Y27
-  0.7150000000000002    0.3202000000000000    0.2430000000000003 # Y28
-  0.5000000000000000    0.0000000000000000    0.4780000000000001 # O1
-  0.4890000000000006    0.0723000000000000    0.0190000000000001 # O2
-  0.4680000000000007    0.1436000000000000    0.9960000000000004 # O3
-  0.0000000000000000    0.0000000000000000    0.0570000000000004 # O4
-  0.5000000000000010    0.5000000000000000    0.9779999999999996 # O5
-  0.4890000000000006    0.5722999999999999    0.5189999999999998 # O6
-  0.4680000000000007    0.6436000000000002    0.4959999999999999 # O7
-  0.0000000000000000    0.5000000000000000    0.5570000000000001 # O8
-  0.5110000000000005    0.9277000000000002    0.0190000000000001 # O9
-  0.5320000000000011    0.8564000000000001    0.9960000000000004 # O10
-  0.5110000000000005    0.4277000000000001    0.5189999999999998 # O11
-  0.5320000000000001    0.3564000000000001    0.4959999999999999 # O12
-  0.5000000000000000    0.0000000000000000    0.9779999999999996 # O13
-  0.5110000000000005    0.0723000000000000    0.5189999999999998 # O14
-  0.5320000000000001    0.1436000000000000    0.4959999999999999 # O15
-  0.0000000000000000    0.0000000000000000    0.5570000000000001 # O16
-  0.5000000000000010    0.5000000000000000    0.4780000000000001 # O17
-  0.5110000000000005    0.5722999999999999    0.0190000000000001 # O18
-  0.5320000000000001    0.6436000000000002    0.9960000000000004 # O19
-  0.0000000000000000    0.5000000000000000    0.0570000000000004 # O20
-  0.4890000000000006    0.9277000000000002    0.5189999999999998 # O21
-  0.4680000000000007    0.8564000000000001    0.4959999999999999 # O22
-  0.4890000000000006    0.4277000000000001    0.0190000000000001 # O23
-  0.4680000000000007    0.3564000000000001    0.9960000000000004 # O24
-  0.4419999999999999    0.2132000000000000    0.0100000000000003 # F1
-  0.0309999999999999    0.0630999999999999    0.3999999999999997 # F2
-  0.9400000000000005    0.1273000000000000    0.1209999999999999 # F3
-  0.1030000000000001    0.1913000000000000    0.3690000000000003 # F4
-  0.9200000000000010    0.2500000000000000    0.1220000000000003 # F5
-  0.4420000000000011    0.7132000000000001    0.5099999999999999 # F6
-  0.0309999999999999    0.5631000000000002    0.9000000000000002 # F7
-  0.9400000000000005    0.6273000000000001    0.6210000000000006 # F8
-  0.1030000000000001    0.6912999999999999    0.8690000000000000 # F9
-  0.9200000000000010    0.7500000000000000    0.6220000000000000 # F10
-  0.5580000000000009    0.7867999999999999    0.0100000000000003 # F11
-  0.9690000000000011    0.9369000000000000    0.3999999999999997 # F12
-  0.0600000000000004    0.8727000000000001    0.1209999999999999 # F13
-  0.8970000000000010    0.8087000000000001    0.3690000000000003 # F14
-  0.0800000000000009    0.7500000000000000    0.1220000000000003 # F15
-  0.5580000000000009    0.2868000000000001    0.5099999999999999 # F16
-  0.9690000000000011    0.4369000000000001    0.9000000000000002 # F17
-  0.0600000000000004    0.3727000000000000    0.6210000000000006 # F18
-  0.8970000000000010    0.3087000000000001    0.8690000000000000 # F19
-  0.0799999999999999    0.2500000000000000    0.6220000000000000 # F20
-  0.5580000000000001    0.2132000000000000    0.5099999999999999 # F21
-  0.9690000000000001    0.0630999999999999    0.9000000000000002 # F22
-  0.0600000000000004    0.1273000000000000    0.6210000000000006 # F23
-  0.8970000000000010    0.1913000000000000    0.8690000000000000 # F24
-  0.5580000000000009    0.7132000000000001    0.0100000000000003 # F25
-  0.9690000000000001    0.5631000000000002    0.3999999999999997 # F26
-  0.0600000000000004    0.6273000000000001    0.1209999999999999 # F27
-  0.8970000000000010    0.6912999999999999    0.3690000000000003 # F28
-  0.4420000000000011    0.7867999999999999    0.5099999999999999 # F29
-  0.0310000000000009    0.9369000000000000    0.9000000000000002 # F30
-  0.9400000000000005    0.8727000000000001    0.6210000000000006 # F31
-  0.1030000000000010    0.8087000000000001    0.8690000000000000 # F32
-  0.4420000000000011    0.2868000000000001    0.0100000000000003 # F33
-  0.0310000000000009    0.4369000000000001    0.4000000000000006 # F34
-  0.9400000000000005    0.3727000000000000    0.1209999999999999 # F35
-  0.1030000000000001    0.3087000000000001    0.3690000000000003 # F36
diff --git a/test/functional/python/data/orthorhombic/POSCAR-039-2 b/test/functional/python/data/orthorhombic/POSCAR-039-2
deleted file mode 100644
index 9422a7317..000000000
--- a/test/functional/python/data/orthorhombic/POSCAR-039-2
+++ /dev/null
@@ -1,79 +0,0 @@
-$cell vectors
-1.0
- 11.5685945564904653    0.0000000000000000    0.0000000000000000
-  0.0000000000000000   16.4416922634933620    0.0000000000000000
-  0.0000000000000000    0.0000000000000000    5.5359973950807557
- 16 8 48
-Direct
-  0.3829000000000002    0.0846000000000000    0.5000000000000000 # Bi1
-  0.1285999999999999    0.2500000000000000    0.4917999999999997 # Bi2
-  0.3972000000000002    0.2500000000000000    0.9615999999999999 # Bi3
-  0.3829000000000002    0.5845999999999999    0.0000000000000000 # Bi4
-  0.1286000000000003    0.7500000000000002    0.9917999999999998 # Bi5
-  0.3972000000000002    0.7500000000000002    0.4616000000000000 # Bi6
-  0.6171000000000002    0.9154000000000002    0.5000000000000000 # Bi7
-  0.8714000000000001    0.7500000000000002    0.4917999999999997 # Bi8
-  0.6028000000000002    0.7500000000000002    0.9615999999999999 # Bi9
-  0.6171000000000002    0.4153999999999999    0.0000000000000000 # Bi10
-  0.8714000000000001    0.2500000000000000    0.9917999999999998 # Bi11
-  0.6028000000000002    0.2500000000000000    0.4616000000000000 # Bi12
-  0.6171000000000002    0.0846000000000000    0.0000000000000000 # Bi13
-  0.6171000000000002    0.5845999999999999    0.5000000000000000 # Bi14
-  0.3829000000000002    0.9154000000000002    0.0000000000000000 # Bi15
-  0.3829000000000002    0.4153999999999999    0.5000000000000000 # Bi16
-  0.1447000000000002    0.0893000000000002    0.9960000000000001 # Se1
-  0.1447000000000002    0.5893000000000000    0.4960000000000001 # Se2
-  0.8553000000000003    0.9107000000000001    0.9960000000000001 # Se3
-  0.8553000000000003    0.4107000000000001    0.4960000000000001 # Se4
-  0.8553000000000003    0.0893000000000002    0.4960000000000001 # Se5
-  0.8553000000000003    0.5893000000000000    0.9960000000000001 # Se6
-  0.1447000000000002    0.9107000000000001    0.4960000000000001 # Se7
-  0.1447000000000002    0.4107000000000001    0.9960000000000001 # Se8
-  0.2776000000000001    0.0608000000000000    0.8923999999999995 # O1
-  0.5000000000000003    0.0000000000000000    0.7290000000000001 # O2
-  0.0983000000000001    0.1400000000000000    0.7609999999999998 # O3
-  0.3129999999999999    0.2500000000000000    0.5480000000000000 # O4
-  0.4857000000000003    0.1698999999999999    0.7819999999999997 # O5
-  0.1950999999999999    0.1443999999999999    0.2350000000000003 # O6
-  0.0899999999999999    0.0000000000000000    0.1300000000000000 # O7
-  0.2776000000000001    0.5608000000000000    0.3923999999999997 # O8
-  0.5000000000000003    0.5000000000000000    0.2290000000000001 # O9
-  0.0983000000000001    0.6399999999999999    0.2609999999999998 # O10
-  0.3129999999999999    0.7500000000000002    0.0480000000000000 # O11
-  0.4857000000000003    0.6698999999999999    0.2819999999999996 # O12
-  0.1950999999999999    0.6443999999999999    0.7350000000000003 # O13
-  0.0899999999999999    0.5000000000000000    0.6299999999999999 # O14
-  0.7224000000000005    0.9392000000000001    0.8923999999999995 # O15
-  0.9016999999999997    0.8599999999999999    0.7609999999999998 # O16
-  0.6870000000000002    0.7500000000000002    0.5480000000000000 # O17
-  0.5143000000000003    0.8301000000000004    0.7819999999999997 # O18
-  0.8049000000000002    0.8556000000000002    0.2350000000000003 # O19
-  0.9100000000000001    0.0000000000000000    0.1300000000000000 # O20
-  0.7224000000000000    0.4391999999999999    0.3923999999999997 # O21
-  0.9016999999999997    0.3599999999999999    0.2609999999999998 # O22
-  0.6870000000000002    0.2500000000000000    0.0480000000000000 # O23
-  0.5143000000000003    0.3301000000000000    0.2819999999999996 # O24
-  0.8049000000000002    0.3556000000000000    0.7350000000000003 # O25
-  0.9100000000000001    0.5000000000000000    0.6299999999999999 # O26
-  0.7224000000000000    0.0608000000000000    0.3923999999999997 # O27
-  0.5000000000000003    0.0000000000000000    0.2290000000000001 # O28
-  0.9016999999999997    0.1400000000000000    0.2609999999999998 # O29
-  0.5143000000000003    0.1698999999999999    0.2819999999999996 # O30
-  0.8049000000000002    0.1443999999999999    0.7350000000000003 # O31
-  0.9100000000000001    0.0000000000000000    0.6299999999999999 # O32
-  0.7224000000000000    0.5608000000000000    0.8923999999999995 # O33
-  0.5000000000000003    0.5000000000000000    0.7290000000000001 # O34
-  0.9016999999999997    0.6399999999999999    0.7609999999999998 # O35
-  0.5143000000000003    0.6698999999999999    0.7819999999999997 # O36
-  0.8049000000000002    0.6443999999999999    0.2350000000000003 # O37
-  0.9100000000000001    0.5000000000000000    0.1300000000000000 # O38
-  0.2776000000000001    0.9392000000000001    0.3923999999999997 # O39
-  0.0983000000000001    0.8599999999999999    0.2609999999999998 # O40
-  0.4857000000000003    0.8301000000000004    0.2819999999999996 # O41
-  0.1951000000000004    0.8556000000000002    0.7350000000000003 # O42
-  0.0899999999999999    0.0000000000000000    0.6299999999999999 # O43
-  0.2776000000000001    0.4391999999999999    0.8923999999999995 # O44
-  0.0983000000000001    0.3599999999999999    0.7609999999999998 # O45
-  0.4857000000000003    0.3301000000000000    0.7819999999999997 # O46
-  0.1950999999999999    0.3556000000000000    0.2350000000000003 # O47
-  0.0899999999999999    0.5000000000000000    0.1300000000000000 # O48
diff --git a/test/functional/python/data/orthorhombic/POSCAR-040 b/test/functional/python/data/orthorhombic/POSCAR-040
deleted file mode 100644
index 77e32cb1c..000000000
--- a/test/functional/python/data/orthorhombic/POSCAR-040
+++ /dev/null
@@ -1,35 +0,0 @@
-$cell vectors
-1.0
-  9.5399955110315044    0.0000000000000000    0.0000000000000000
-  0.0000000000000000    9.8499953651635526    0.0000000000000000
-  0.0000000000000000    0.0000000000000000    3.5799983154604620
- 4 4 20
-Direct
-  0.2499999999999999    0.2040000000000001    0.0220000000000006 # Al1
-  0.2499999999999999    0.7040000000000004    0.5219999999999998 # Al2
-  0.7500000000000001    0.7960000000000005    0.0220000000000006 # Al3
-  0.7500000000000001    0.2960000000000002    0.5219999999999998 # Al4
-  0.0000000000000000    0.0000000000000000    0.4989999999999997 # Mn1
-  0.0000000000000000    0.5000000000000002    0.9989999999999988 # Mn2
-  0.4999999999999997    0.0000000000000000    0.4989999999999997 # Mn3
-  0.4999999999999997    0.5000000000000002    0.9989999999999988 # Mn4
-  0.2499999999999999    0.1960000000000001    0.4820000000000001 # F1
-  0.1150000000000002    0.3290000000000002    0.0500000000000004 # F2
-  0.1120000000000001    0.0620000000000001    0.0000000000000000 # F3
-  0.2499999999999999    0.6960000000000004    0.9819999999999993 # F4
-  0.1150000000000002    0.8289999999999998    0.5499999999999996 # F5
-  0.1120000000000001    0.5620000000000004    0.4999999999999992 # F6
-  0.7500000000000001    0.8040000000000005    0.4820000000000001 # F7
-  0.8849999999999998    0.6710000000000004    0.0500000000000004 # F8
-  0.8880000000000000    0.9379999999999999    0.0000000000000000 # F9
-  0.7500000000000001    0.3040000000000002    0.9819999999999993 # F10
-  0.8849999999999998    0.1710000000000000    0.5499999999999996 # F11
-  0.8880000000000000    0.4380000000000002    0.4999999999999992 # F12
-  0.3850000000000001    0.3290000000000002    0.0500000000000004 # F13
-  0.3880000000000002    0.0620000000000001    0.0000000000000000 # F14
-  0.3850000000000001    0.8289999999999998    0.5499999999999996 # F15
-  0.3880000000000002    0.5620000000000004    0.4999999999999992 # F16
-  0.6150000000000000    0.6710000000000004    0.0500000000000004 # F17
-  0.6119999999999999    0.9379999999999999    0.0000000000000000 # F18
-  0.6150000000000000    0.1710000000000000    0.5499999999999996 # F19
-  0.6119999999999999    0.4380000000000002    0.4999999999999992 # F20
diff --git a/test/functional/python/data/orthorhombic/POSCAR-040-2 b/test/functional/python/data/orthorhombic/POSCAR-040-2
deleted file mode 100644
index 047e45c8d..000000000
--- a/test/functional/python/data/orthorhombic/POSCAR-040-2
+++ /dev/null
@@ -1,19 +0,0 @@
-$cell vectors
-1.0
-  5.0859976068245558    0.0000000000000000    0.0000000000000000
-  0.0000000000000000   10.2379951825933500    0.0000000000000000
-  0.0000000000000000    0.0000000000000000    5.8989972242740931
- 4 4 4
-Direct
-  0.2499999999999998    0.3275000000000001    0.0000000000000000 # Cs1
-  0.2499999999999998    0.8274999999999996    0.4999999999999995 # Cs2
-  0.7499999999999992    0.6724999999999999    0.0000000000000000 # Cs3
-  0.7499999999999992    0.1724999999999999    0.4999999999999995 # Cs4
-  0.0000000000000000    0.0000000000000000    0.0062000000000002 # Cu1
-  0.0000000000000000    0.5000000000000000    0.5061999999999998 # Cu2
-  0.4999999999999996    0.0000000000000000    0.0062000000000002 # Cu3
-  0.4999999999999996    0.5000000000000000    0.5061999999999998 # Cu4
-  0.2499999999999998    0.8670999999999999    0.0007999999999999 # O1
-  0.2499999999999998    0.3670999999999999    0.5008000000000002 # O2
-  0.7499999999999992    0.1329000000000001    0.0007999999999999 # O3
-  0.7499999999999992    0.6328999999999999    0.5008000000000002 # O4
diff --git a/test/functional/python/data/orthorhombic/POSCAR-041 b/test/functional/python/data/orthorhombic/POSCAR-041
deleted file mode 100644
index 5a0ff8e0f..000000000
--- a/test/functional/python/data/orthorhombic/POSCAR-041
+++ /dev/null
@@ -1,111 +0,0 @@
-$cell vectors
-1.0
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-  0.0000000000000000   11.1749947416957092    0.0000000000000000
-  0.0000000000000000    0.0000000000000000    9.0409957458318519
- 32 4 20 48
-Direct
-  0.9849999999999999    0.2579999999999999    0.7709999999999998 # H1
-  0.9819999999999999    0.1500000000000000    0.6639999999999998 # H2
-  0.1670000000000001    0.1880000000000000    0.7119999999999999 # H3
-  0.2429999999999999    0.3179999999999999    1.1269999999999996 # H4
-  0.9849999999999999    0.7580000000000002    0.2709999999999996 # H5
-  0.9819999999999999    0.6500000000000002    0.1640000000000002 # H6
-  0.1670000000000001    0.6879999999999998    0.2119999999999997 # H7
-  0.2429999999999999   -0.1819999999999998    0.6269999999999996 # H8
-  0.0150000000000000    0.7420000000000003    0.7709999999999998 # H9
-  0.0180000000000000    0.8500000000000001    0.6639999999999998 # H10
-  0.8329999999999999   -0.1880000000000000    0.7119999999999999 # H11
- -0.2429999999999999    0.6820000000000002    1.1269999999999996 # H12
-  0.0150000000000000    0.2419999999999999    0.2709999999999996 # H13
-  0.0180000000000000    0.3499999999999998    0.1640000000000002 # H14
-  0.8329999999999999    0.3119999999999998    0.2120000000000002 # H15
- -0.2429999999999999    0.1820000000000003    0.6269999999999996 # H16
-  0.5150000000000001    0.2579999999999999    0.2709999999999996 # H17
-  0.5180000000000001    0.1500000000000000    0.1640000000000002 # H18
-  0.3330000000000001    0.1880000000000000    0.2119999999999997 # H19
-  0.2569999999999998    0.3179999999999999    0.6270000000000001 # H20
-  0.5150000000000001    0.7580000000000002    0.7709999999999998 # H21
-  0.5180000000000001    0.6500000000000002    0.6639999999999998 # H22
-  0.3330000000000001    0.6880000000000002    0.7119999999999999 # H23
-  0.2569999999999998   -0.1819999999999998    1.1269999999999996 # H24
-  0.4849999999999997    0.7420000000000003    0.2709999999999996 # H25
-  0.4820000000000002    0.8500000000000001    0.1640000000000002 # H26
- -0.3330000000000001   -0.1880000000000000    0.2119999999999997 # H27
-  0.7430000000000001    0.6820000000000002    0.6270000000000001 # H28
-  0.4849999999999997    0.2419999999999999    0.7709999999999998 # H29
-  0.4819999999999998    0.3500000000000003    0.6639999999999998 # H30
- -0.3330000000000001    0.3120000000000002    0.7119999999999999 # H31
-  0.7430000000000001    0.1820000000000003    1.1269999999999996 # H32
-  0.0000000000000000    0.0000000000000000    0.0000000000000000 # K1
-  0.0000000000000000    0.5000000000000002    0.4999999999999996 # K2
-  0.4999999999999997    0.0000000000000000    0.4999999999999996 # K3
-  0.4999999999999997    0.4999999999999998    0.0000000000000000 # K4
-  0.0000000000000000    0.0000000000000000    0.3969999999999996 # B1
-  0.1878000000000001    0.0921000000000001    0.2970000000000000 # B2
-  0.2031000000000002   -0.0574999999999998    0.4779999999999999 # B3
-  0.0000000000000000    0.5000000000000002    0.8969999999999998 # B4
-  0.1878000000000001    0.5921000000000000    0.7969999999999995 # B5
-  0.2031000000000002    0.4425000000000000    0.9779999999999995 # B6
- -0.1878000000000001   -0.0921000000000001    0.2970000000000000 # B7
- -0.2031000000000002    0.0575000000000003    0.4779999999999999 # B8
- -0.1877999999999996    0.4079000000000002    0.7969999999999995 # B9
- -0.2031000000000002    0.5575000000000001    0.9779999999999995 # B10
-  0.5000000000000001    0.0000000000000000    0.8969999999999998 # B11
-  0.3122000000000001    0.0921000000000001    0.7969999999999995 # B12
-  0.2969000000000000   -0.0574999999999998    0.9779999999999995 # B13
-  0.4999999999999997    0.4999999999999998    0.3970000000000002 # B14
-  0.3122000000000001    0.5921000000000000    0.2970000000000000 # B15
-  0.2969000000000000    0.4425000000000000    0.4779999999999999 # B16
-  0.6877999999999997   -0.0921000000000001    0.7969999999999995 # B17
-  0.7030999999999997    0.0575000000000003    0.9779999999999995 # B18
-  0.6877999999999997    0.4079000000000002    0.2970000000000000 # B19
-  0.7030999999999997    0.5575000000000001    0.4779999999999999 # B20
-  0.0659000000000001    0.0830000000000002    0.3070000000000000 # O1
-  0.0852000000000002   -0.0705999999999998    0.4939999999999998 # O2
-  0.2546000000000000    0.0260999999999999    0.3990000000000000 # O3
-  0.2456999999999998    0.1750000000000002    0.2030000000000002 # O4
-  0.2797000000000002   -0.1200000000000002    0.5709999999999998 # O5
-  1.0165000000000000    0.1774000000000003    0.7509999999999999 # O6
-  0.0659000000000001    0.5830000000000000    0.8069999999999996 # O7
-  0.0852000000000002    0.4294000000000000    0.9939999999999993 # O8
-  0.2546000000000000    0.5261000000000001    0.8989999999999997 # O9
-  0.2457000000000002    0.6749999999999998    0.7029999999999996 # O10
-  0.2797000000000002    0.3800000000000001    1.0709999999999995 # O11
-  1.0165000000000000    0.6774000000000001    0.2509999999999997 # O12
- -0.0659000000000001   -0.0830000000000002    0.3070000000000000 # O13
- -0.0852000000000002    0.0706000000000002    0.4939999999999998 # O14
- -0.2546000000000000   -0.0260999999999999    0.3990000000000000 # O15
- -0.2456999999999998   -0.1750000000000002    0.2030000000000002 # O16
- -0.2796999999999997    0.1200000000000002    0.5709999999999998 # O17
- -0.0165000000000000    0.8226000000000003    0.7509999999999999 # O18
- -0.0658999999999997    0.4170000000000001    0.8069999999999996 # O19
- -0.0851999999999997    0.5706000000000000    0.9939999999999993 # O20
- -0.2546000000000000    0.4738999999999999    0.8989999999999997 # O21
- -0.2456999999999998    0.3250000000000001    0.7029999999999996 # O22
- -0.2796999999999997    0.6200000000000000    1.0709999999999995 # O23
- -0.0165000000000000    0.3226000000000000    0.2509999999999997 # O24
-  0.4341000000000001    0.0830000000000002    0.8069999999999996 # O25
-  0.4148000000000001   -0.0705999999999998    0.9939999999999993 # O26
-  0.2454000000000001    0.0260999999999999    0.8989999999999997 # O27
-  0.2542999999999999    0.1750000000000002    0.7029999999999996 # O28
-  0.2203000000000000   -0.1199999999999997    1.0709999999999995 # O29
-  0.4834999999999998    0.1773999999999998    0.2509999999999997 # O30
-  0.4341000000000001    0.5830000000000000    0.3070000000000000 # O31
-  0.4148000000000001    0.4294000000000000    0.4939999999999998 # O32
-  0.2454000000000001    0.5261000000000001    0.3990000000000000 # O33
-  0.2542999999999999    0.6749999999999998    0.2030000000000002 # O34
-  0.2203000000000000    0.3800000000000001    0.5709999999999998 # O35
-  0.4835000000000003    0.6774000000000001    0.7509999999999999 # O36
-  0.5658999999999998   -0.0829999999999997    0.8069999999999996 # O37
-  0.5851999999999998    0.0706000000000002    0.9939999999999993 # O38
-  0.7545999999999998   -0.0260999999999999    0.8989999999999997 # O39
-  0.7456999999999998   -0.1750000000000002    0.7029999999999996 # O40
-  0.7796999999999997    0.1200000000000002    1.0709999999999995 # O41
-  0.5165000000000001    0.8226000000000003    0.2509999999999997 # O42
-  0.5658999999999998    0.4170000000000001    0.3070000000000000 # O43
-  0.5851999999999998    0.5706000000000000    0.4939999999999998 # O44
-  0.7545999999999998    0.4738999999999999    0.3990000000000000 # O45
-  0.7456999999999998    0.3250000000000001    0.2030000000000002 # O46
-  0.7796999999999997    0.6200000000000000    0.5709999999999998 # O47
-  0.5165000000000001    0.3226000000000000    0.7509999999999999 # O48
diff --git a/test/functional/python/data/orthorhombic/POSCAR-041-2 b/test/functional/python/data/orthorhombic/POSCAR-041-2
deleted file mode 100644
index 37089c18f..000000000
--- a/test/functional/python/data/orthorhombic/POSCAR-041-2
+++ /dev/null
@@ -1,51 +0,0 @@
-$cell vectors
-1.0
- 10.2299951863576855    0.0000000000000000    0.0000000000000000
-  0.0000000000000000    7.5799964332933758    0.0000000000000000
-  0.0000000000000000    0.0000000000000000   10.0399952757606190
- 8 8 28
-Direct
-  0.1985999999999999    0.9742999999999996    0.0062000000000000 # K1
-  0.1985999999999999    0.4742999999999997    0.5061999999999997 # K2
-  0.8013999999999999    0.0256999999999996    0.0062000000000000 # K3
-  0.8013999999999999    0.5257000000000003    0.5061999999999997 # K4
-  0.3014000000000002    0.9743000000000004    0.5061999999999997 # K5
-  0.3013999999999998    0.4742999999999997    0.0062000000000000 # K6
-  0.6985999999999996    0.0257000000000003    0.5061999999999997 # K7
-  0.6985999999999996    0.5256999999999995    0.0062000000000000 # K8
-  0.5092000000000000    0.2078000000000001    0.2444000000000002 # Al1
-  0.5092000000000000    0.7078000000000001    0.7443999999999998 # Al2
-  0.4907999999999999   -0.2078000000000001    0.2444000000000002 # Al3
-  0.4907999999999999    0.2921999999999999    0.7443999999999998 # Al4
-  0.9908000000000000    0.2078000000000001    0.7443999999999998 # Al5
-  0.9908000000000000    0.7078000000000001    0.2444000000000002 # Al6
-  1.0091999999999997   -0.2078000000000001    0.7443999999999998 # Al7
-  1.0091999999999997    0.2921999999999999    0.2444000000000002 # Al8
-  1.0684999999999996    0.2823999999999997    0.0812999999999998 # O1
-  0.3569000000000001    0.3201999999999998    0.2482999999999998 # O2
-  1.1198999999999995    0.1693999999999997    0.3415999999999997 # O3
-  1.0000000000000000    0.5000000000000000    0.3152999999999998 # O4
-  1.0684999999999996   -0.2175999999999997    0.5813000000000000 # O5
-  0.3569000000000001    0.8202000000000005    0.7483000000000001 # O6
-  1.1198999999999995   -0.3305999999999996    0.8415999999999999 # O7
-  1.0000000000000000    0.0000000000000000    0.8153000000000000 # O8
-  0.9314999999999997    0.7176000000000003    0.0812999999999998 # O9
-  0.6430999999999997   -0.3201999999999998    0.2482999999999998 # O10
-  0.8800999999999999    0.8306000000000002    0.3415999999999997 # O11
-  0.9314999999999997    0.2176000000000003    0.5813000000000000 # O12
-  0.6430999999999997    0.1798000000000002    0.7483000000000001 # O13
-  0.8800999999999999    0.3306000000000002    0.8415999999999999 # O14
-  0.4314999999999999    0.2824000000000004    0.5813000000000000 # O15
-  1.1430999999999996    0.3201999999999998    0.7483000000000001 # O16
-  0.3800999999999997    0.1694000000000004    0.8415999999999999 # O17
-  0.4999999999999997    0.5000000000000000    0.8153000000000000 # O18
-  0.4314999999999999   -0.2176000000000003    0.0812999999999998 # O19
-  1.1430999999999996    0.8201999999999998    0.2482999999999998 # O20
-  0.3800999999999997   -0.3305999999999996    0.3415999999999997 # O21
-  0.4999999999999997    0.0000000000000000    0.3152999999999998 # O22
-  0.5685000000000000    0.7176000000000003    0.5813000000000000 # O23
-  0.8568999999999998   -0.3201999999999998    0.7483000000000001 # O24
-  0.6199000000000001    0.8306000000000002    0.8415999999999999 # O25
-  0.5685000000000000    0.2176000000000003    0.0812999999999998 # O26
-  0.8568999999999998    0.1798000000000002    0.2482999999999998 # O27
-  0.6198999999999997    0.3306000000000002    0.3415999999999997 # O28
diff --git a/test/functional/python/data/orthorhombic/POSCAR-042 b/test/functional/python/data/orthorhombic/POSCAR-042
deleted file mode 100644
index 822c6814b..000000000
--- a/test/functional/python/data/orthorhombic/POSCAR-042
+++ /dev/null
@@ -1,43 +0,0 @@
-$cell vectors
-1.0
-  5.3119975004821116    0.0000000000000000    0.0000000000000000
-  0.0000000000000000    5.3629974764844848    0.0000000000000000
-  0.0000000000000000    0.0000000000000000   11.8689944151397189
- 8 4 24
-Direct
-  0.0000000000000000    0.0000000000000000    0.3557999999999998 # Sm1
-  0.0000000000000000    0.0000000000000000    0.6345000000000002 # Sm2
-  0.0000000000000000    0.5000000000000004    0.8558000000000002 # Sm3
-  0.0000000000000000    0.4999999999999994    0.1345000000000002 # Sm4
-  0.5000000000000000    0.0000000000000000    0.8558000000000002 # Sm5
-  0.5000000000000000    0.0000000000000000    0.1345000000000002 # Sm6
-  0.5000000000000000    0.4999999999999994    0.3557999999999998 # Sm7
-  0.5000000000000000    0.4999999999999994    0.6345000000000002 # Sm8
-  0.0000000000000000    0.0000000000000000    0.0000000000000000 # Co1
-  0.0000000000000000    0.4999999999999994    0.5000000000000000 # Co2
-  0.5000000000000000    0.0000000000000000    0.5000000000000000 # Co3
-  0.5000000000000000    0.4999999999999994    0.0000000000000000 # Co4
-  0.2500000000000000    0.2499999999999997    0.0000000000000000 # O1
-  0.0000000000000000    0.0000000000000000    0.1640000000000000 # O2
-  0.0000000000000000    0.0000000000000000    0.8364000000000003 # O3
-  0.0000000000000000    0.0000000000000000    0.1769999999999998 # O4
-  0.0000000000000000    0.0000000000000000    0.8232000000000002 # O5
-  0.2500000000000000    0.7500000000000002    0.5000000000000000 # O6
-  0.0000000000000000    0.4999999999999994    0.6639999999999999 # O7
-  0.0000000000000000    0.4999999999999994    0.3364000000000002 # O8
-  0.0000000000000000    0.4999999999999994    0.6769999999999999 # O9
-  0.0000000000000000    0.4999999999999994    0.3231999999999998 # O10
-  0.7500000000000001    0.2499999999999997    0.5000000000000000 # O11
-  0.5000000000000000    0.0000000000000000    0.6639999999999999 # O12
-  0.5000000000000000    0.0000000000000000    0.3364000000000002 # O13
-  0.5000000000000000    0.0000000000000000    0.6769999999999999 # O14
-  0.5000000000000000    0.0000000000000000    0.3231999999999998 # O15
-  0.7500000000000001    0.7500000000000002    0.0000000000000000 # O16
-  0.5000000000000000    0.4999999999999994    0.1640000000000000 # O17
-  0.5000000000000000    0.4999999999999994    0.8364000000000003 # O18
-  0.5000000000000000    0.4999999999999994    0.1769999999999998 # O19
-  0.5000000000000000    0.4999999999999994    0.8232000000000002 # O20
-  0.7500000000000001    0.2499999999999997    0.0000000000000000 # O21
-  0.7500000000000001    0.7500000000000002    0.5000000000000000 # O22
-  0.2500000000000000    0.2499999999999997    0.5000000000000000 # O23
-  0.2500000000000000    0.7500000000000002    0.0000000000000000 # O24
diff --git a/test/functional/python/data/orthorhombic/POSCAR-043 b/test/functional/python/data/orthorhombic/POSCAR-043
deleted file mode 100644
index ddab022c4..000000000
--- a/test/functional/python/data/orthorhombic/POSCAR-043
+++ /dev/null
@@ -1,223 +0,0 @@
-$cell vectors
-1.0
- 39.2939815105316441    0.0000000000000000    0.0000000000000000
-  0.0000000000000000    8.1569961617907758    0.0000000000000000
-  0.0000000000000000    0.0000000000000000   11.5799945511262887
- 24 48 144
-Direct
-  0.0000000000000000    0.4999999999999999    0.5000000000000002 # K1
-  0.0973000000000000    0.4968000000000001    0.5119999999999999 # K2
-  0.0000000000000000    0.0000000000000000    0.0000000000000000 # K3
-  0.0973000000000000    0.9967999999999999    0.0120000000000001 # K4
-  0.4999999999999999    0.4999999999999999    0.0000000000000000 # K5
-  0.5972999999999999    0.4968000000000001    0.0120000000000001 # K6
-  0.4999999999999999    0.0000000000000000    0.5000000000000002 # K7
-  0.5972999999999999    0.9967999999999999    0.5119999999999999 # K8
-  0.9026999999999999    0.5031999999999999    0.5119999999999999 # K9
-  0.9026999999999999    0.0031999999999998    0.0120000000000001 # K10
-  0.4027000000000000    0.5031999999999999    0.0120000000000001 # K11
-  0.4027000000000000    0.0031999999999998    0.5119999999999999 # K12
-  0.2500000000000000    0.7499999999999999    0.7500000000000001 # K13
-  0.1527000000000001    0.7468000000000001    0.7620000000000002 # K14
-  0.2500000000000000    0.2499999999999999    0.2499999999999999 # K15
-  0.1527000000000001    0.2468000000000002    0.2620000000000000 # K16
-  0.7500000000000001    0.7499999999999999    0.2499999999999999 # K17
-  0.6527000000000001    0.7468000000000001    0.2620000000000000 # K18
-  0.7500000000000001    0.2499999999999999    0.7500000000000001 # K19
-  0.6527000000000001    0.2468000000000002    0.7620000000000002 # K20
-  0.3473000000000001    0.7531999999999998    0.7620000000000002 # K21
-  0.3473000000000001    0.2531999999999998    0.2620000000000000 # K22
-  0.8472999999999998    0.7531999999999998    0.2620000000000000 # K23
-  0.8472999999999998    0.2531999999999998    0.7620000000000002 # K24
-  0.0926000000000000    0.4748000000000002    1.0020000000000002 # I1
-  0.0504000000000000    0.7550999999999995    0.2560000000000002 # I2
-  0.0500000000000000    0.2551000000000003    0.2430000000000002 # I3
-  0.0926000000000000    0.9748000000000001    0.5019999999999999 # I4
-  0.0504000000000000    0.2551000000000003    0.7560000000000004 # I5
-  0.0500000000000000    0.7551000000000003    0.7430000000000000 # I6
-  0.5926000000000000    0.4748000000000002    0.5019999999999999 # I7
-  0.5503999999999999    0.7551000000000003    0.7560000000000004 # I8
-  0.5500000000000000    0.2551000000000003    0.7430000000000000 # I9
-  0.5926000000000000    0.9748000000000001    1.0020000000000002 # I10
-  0.5503999999999999    0.2551000000000003    0.2560000000000002 # I11
-  0.5500000000000000    0.7550999999999995    0.2430000000000002 # I12
-  0.9074000000000000    0.5252000000000002    1.0020000000000002 # I13
-  0.9496000000000000    0.2448999999999997    0.2560000000000002 # I14
-  0.9500000000000000    0.7448999999999997    0.2430000000000002 # I15
-  0.9074000000000000    0.0252000000000003    0.5019999999999999 # I16
-  0.9496000000000000    0.7448999999999997    0.7560000000000004 # I17
-  0.9500000000000000    0.2449000000000003    0.7430000000000000 # I18
-  0.4073999999999999    0.5252000000000002    0.5019999999999999 # I19
-  0.4496000000000000    0.2449000000000003    0.7560000000000004 # I20
-  0.4500000000000000    0.7448999999999997    0.7430000000000000 # I21
-  0.4073999999999999    0.0252000000000003    1.0020000000000002 # I22
-  0.4496000000000000    0.7448999999999997    0.2560000000000002 # I23
-  0.4500000000000000    0.2448999999999997    0.2430000000000002 # I24
-  0.1574000000000000    0.7247999999999997    0.2520000000000000 # I25
-  0.1996000000000001    1.0050999999999994    0.5060000000000001 # I26
-  0.2000000000000000    0.5051000000000002    0.4930000000000002 # I27
-  0.1574000000000000    0.2248000000000002    0.7520000000000002 # I28
-  0.1996000000000001    0.5051000000000002    1.0060000000000004 # I29
-  0.2000000000000000    1.0050999999999994   -0.0070000000000001 # I30
-  0.6573999999999999    0.7247999999999997    0.7520000000000002 # I31
-  0.6996000000000000    1.0051000000000001    1.0060000000000004 # I32
-  0.7000000000000000    0.5050999999999995   -0.0070000000000001 # I33
-  0.6573999999999999    0.2247999999999996    0.2520000000000000 # I34
-  0.6996000000000000    0.5051000000000002    0.5060000000000001 # I35
-  0.7000000000000000    1.0050999999999994    0.4930000000000002 # I36
-  0.3426000000000001    0.7751999999999997    0.2520000000000000 # I37
-  0.3004000000000000    0.4949000000000003    0.5060000000000001 # I38
-  0.3000000000000000   -0.0050999999999997    0.4930000000000002 # I39
-  0.3426000000000001    0.2752000000000003    0.7520000000000002 # I40
-  0.3004000000000000   -0.0050999999999997    1.0060000000000004 # I41
-  0.3000000000000000    0.4948999999999997   -0.0070000000000001 # I42
-  0.8425999999999999    0.7751999999999997    0.7520000000000002 # I43
-  0.8004000000000000    0.4949000000000003    1.0060000000000004 # I44
-  0.8000000000000000   -0.0051000000000003   -0.0070000000000001 # I45
-  0.8425999999999999    0.2751999999999997    0.2520000000000000 # I46
-  0.8004000000000000   -0.0051000000000003    0.5060000000000001 # I47
-  0.8000000000000000    0.4949000000000003    0.4930000000000002 # I48
-  0.0990000000000000    0.3180000000000004    1.1080000000000003 # O1
-  0.0960000000000000    0.3430000000000000    0.8770000000000002 # O2
-  0.0460000000000000    0.4780000000000001    1.0080000000000000 # O3
-  0.0840000000000000    0.7189999999999998    0.1600000000000001 # O4
-  0.0500000000000000    0.5629999999999998    0.3370000000000003 # O5
-  0.0169999999999999    0.6999999999999995    0.1459999999999999 # O6
-  0.0490000000000000    0.0640000000000000    0.1659999999999999 # O7
-  0.0850000000000000    0.2240000000000003    0.3450000000000003 # O8
-  0.0140000000000000    0.2129999999999997    0.3519999999999999 # O9
-  0.0990000000000000    0.8179999999999997    0.6080000000000001 # O10
-  0.0960000000000000    0.8430000000000000    0.3769999999999999 # O11
-  0.0460000000000000    0.9780000000000000    0.5080000000000002 # O12
-  0.0840000000000000    0.2189999999999998    0.6600000000000004 # O13
-  0.0500000000000000    0.0629999999999999    0.8370000000000001 # O14
-  0.0169999999999999    0.2000000000000002    0.6460000000000001 # O15
-  0.0490000000000000    0.5640000000000001    0.6660000000000001 # O16
-  0.0850000000000000    0.7239999999999996    0.8450000000000001 # O17
-  0.0140000000000000    0.7129999999999996    0.8520000000000002 # O18
-  0.5989999999999999    0.3179999999999997    0.6080000000000001 # O19
-  0.5959999999999999    0.3430000000000000    0.3769999999999999 # O20
-  0.5460000000000000    0.4780000000000001    0.5080000000000002 # O21
-  0.5839999999999999    0.7189999999999998    0.6600000000000004 # O22
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-  0.5139999999999998    0.2130000000000004    0.8520000000000002 # O27
-  0.5989999999999999    0.8180000000000003    1.1080000000000003 # O28
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-  0.5460000000000000    0.9780000000000000    1.0080000000000000 # O30
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-  0.5489999999999999    0.5640000000000001    0.1659999999999999 # O34
-  0.5850000000000000    0.7239999999999996    0.3450000000000003 # O35
-  0.5139999999999998    0.7129999999999996    0.3519999999999999 # O36
-  0.9010000000000001    0.6820000000000002    1.1080000000000003 # O37
-  0.9039999999999998    0.6569999999999999    0.8770000000000002 # O38
-  0.9540000000000002    0.5219999999999998    1.0080000000000000 # O39
-  0.9160000000000000    0.2810000000000002    0.1600000000000001 # O40
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-  0.9150000000000000    0.7759999999999995    0.3450000000000003 # O44
-  0.9859999999999998    0.7870000000000001    0.3519999999999999 # O45
-  0.9010000000000001    0.1820000000000002    0.6080000000000001 # O46
-  0.9039999999999998    0.1570000000000000    0.3769999999999999 # O47
-  0.9540000000000002    0.0219999999999999    0.5080000000000002 # O48
-  0.9160000000000000    0.7810000000000001    0.6600000000000004 # O49
-  0.9500000000000000    0.9369999999999999    0.8370000000000001 # O50
-  0.9829999999999999    0.8000000000000004    0.6460000000000001 # O51
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-  0.4039999999999999    0.6569999999999999    0.3769999999999999 # O56
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-  0.4159999999999999    0.2810000000000002    0.6600000000000004 # O58
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-  0.1650000000000001    0.9739999999999995    0.0949999999999998 # O89
-  0.2360000000000000    0.9629999999999996    0.1020000000000000 # O90
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-  0.7040000000000000    0.7280000000000001    0.7580000000000001 # O93
-  0.6659999999999999    0.9689999999999998    0.9100000000000001 # O94
-  0.7000000000000000    0.8129999999999998    1.0870000000000006 # O95
-  0.7330000000000000    0.9500000000000002    0.8960000000000004 # O96
-  0.7010000000000001    0.3140000000000000   -0.0840000000000000 # O97
-  0.6650000000000001    0.4739999999999996    0.0949999999999998 # O98
-  0.7360000000000000    0.4629999999999997    0.1020000000000000 # O99
-  0.6510000000000000    0.0679999999999998    0.3580000000000002 # O100
-  0.6540000000000000    0.0930000000000000    0.1270000000000001 # O101
-  0.7040000000000000    0.2280000000000001    0.2580000000000003 # O102
-  0.6659999999999999    0.4689999999999998    0.4099999999999999 # O103
-  0.7000000000000000    0.3129999999999998    0.5870000000000002 # O104
-  0.7330000000000000    0.4500000000000002    0.3960000000000002 # O105
-  0.7010000000000001    0.8139999999999999    0.4160000000000003 # O106
-  0.6650000000000001    0.9739999999999995    0.5950000000000001 # O107
-  0.7360000000000000    0.9629999999999996    0.6020000000000002 # O108
-  0.3489999999999999    0.9320000000000002    0.3580000000000002 # O109
-  0.3460000000000000    0.9069999999999999    0.1270000000000001 # O110
-  0.2960000000000000    0.7719999999999999    0.2580000000000003 # O111
-  0.3340000000000000    0.5310000000000001    0.4099999999999999 # O112
-  0.3000000000000000    0.6870000000000001    0.5870000000000002 # O113
-  0.2670000000000001    0.5500000000000003    0.3960000000000002 # O114
-  0.2989999999999999    0.1860000000000000    0.4160000000000003 # O115
-  0.3350000000000000    0.0260000000000003    0.5950000000000001 # O116
-  0.2640000000000001    0.0370000000000002    0.6020000000000002 # O117
-  0.3489999999999999    0.4320000000000002    0.8580000000000000 # O118
-  0.3460000000000000    0.4070000000000000    0.6269999999999998 # O119
-  0.2960000000000000    0.2719999999999998    0.7580000000000001 # O120
-  0.3340000000000000    0.0310000000000002    0.9100000000000001 # O121
-  0.3000000000000000    0.1870000000000001    1.0870000000000006 # O122
-  0.2670000000000001    0.0500000000000004    0.8960000000000004 # O123
-  0.2989999999999999    0.6859999999999999   -0.0840000000000000 # O124
-  0.3350000000000000    0.5259999999999995    0.0949999999999998 # O125
-  0.2640000000000001    0.5370000000000001    0.1020000000000000 # O126
-  0.8490000000000000    0.9320000000000002    0.8580000000000000 # O127
-  0.8460000000000000    0.9069999999999999    0.6269999999999998 # O128
-  0.7960000000000000    0.7719999999999999    0.7580000000000001 # O129
-  0.8340000000000001    0.5310000000000001    0.9100000000000001 # O130
-  0.8000000000000000    0.6870000000000001    1.0870000000000006 # O131
-  0.7670000000000000    0.5500000000000003    0.8960000000000004 # O132
-  0.7989999999999999    0.1860000000000000   -0.0840000000000000 # O133
-  0.8350000000000000    0.0260000000000003    0.0949999999999998 # O134
-  0.7639999999999999    0.0370000000000002    0.1020000000000000 # O135
-  0.8490000000000000    0.4320000000000002    0.3580000000000002 # O136
-  0.8460000000000000    0.4070000000000000    0.1270000000000001 # O137
-  0.7960000000000000    0.2719999999999998    0.2580000000000003 # O138
-  0.8340000000000001    0.0310000000000002    0.4099999999999999 # O139
-  0.8000000000000000    0.1870000000000001    0.5870000000000002 # O140
-  0.7670000000000000    0.0500000000000004    0.3960000000000002 # O141
-  0.7989999999999999    0.6859999999999999    0.4160000000000003 # O142
-  0.8350000000000000    0.5260000000000002    0.5950000000000001 # O143
-  0.7639999999999999    0.5370000000000001    0.6020000000000002 # O144
diff --git a/test/functional/python/data/orthorhombic/POSCAR-043-2 b/test/functional/python/data/orthorhombic/POSCAR-043-2
deleted file mode 100644
index cf29f15ca..000000000
--- a/test/functional/python/data/orthorhombic/POSCAR-043-2
+++ /dev/null
@@ -1,263 +0,0 @@
-$cell vectors
-1.0
- 11.1819947384019152    0.0000000000000000    0.0000000000000000
-  0.0000000000000000   22.8729892372980714    0.0000000000000000
-  0.0000000000000000    0.0000000000000000   10.5729950249618572
- 8 136 32 80
-Direct
-  0.0000000000000000    0.0000000000000000    1.0000000000000000 # Th1
-  0.0000000000000000    0.5000000000000001    0.5000000000000000 # Th2
-  0.5000000000000000    1.0000000000000000    0.5000000000000000 # Th3
-  0.5000000000000000    0.5000000000000001    1.0000000000000000 # Th4
-  0.2500000000000000    0.2500000000000001    0.2499999999999999 # Th5
-  0.2500000000000000    0.7499999999999997    0.7499999999999999 # Th6
-  0.7500000000000001    0.2500000000000001    0.7499999999999999 # Th7
-  0.7500000000000001    0.7499999999999997    0.2499999999999999 # Th8
-  0.0000000000000000    0.0000000000000000    1.2276999999999998 # O1
-  0.2457999999999998    0.1459000000000001    0.3156000000000000 # O2
-  0.0456999999999999    0.0892000000000000    0.3934000000000001 # O3
-  0.2094000000000002   -0.0380000000000001    1.0024999999999999 # O4
-  0.1970000000000002    0.0452999999999998    1.0914999999999999 # O5
-  0.3733000000000001    0.0093000000000002    1.0538000000000001 # O6
-  0.1318000000000001    0.0551000000000000    0.8381000000000000 # O7
- -0.0569999999999999    0.0631000000000001    0.8076000000000000 # O8
-  0.0677000000000000    0.1066000000000001    0.6786999999999997 # O9
-  0.0000000000000000    0.5000000000000001    0.7277000000000001 # O10
-  0.2458000000000003    0.6459000000000000    0.8155999999999998 # O11
-  0.0456999999999999    0.5892000000000001    0.8933999999999994 # O12
-  0.2094000000000002    0.4619999999999999    0.5024999999999998 # O13
-  0.1970000000000002    0.5452999999999999    0.5914999999999998 # O14
-  0.3733000000000001    0.5093000000000000    0.5537999999999998 # O15
-  0.1318000000000001    0.5551000000000000    0.3380999999999999 # O16
- -0.0569999999999999    0.5630999999999999    0.3076000000000000 # O17
-  0.0677000000000000    0.6065999999999999    0.1787000000000003 # O18
-  0.5000000000000006    1.0000000000000000    0.7277000000000001 # O19
-  0.7458000000000002    0.1459000000000001    0.8155999999999998 # O20
-  0.5457000000000001    0.0892000000000000    0.8933999999999994 # O21
-  0.7094000000000004    0.9619999999999999    0.5024999999999998 # O22
-  0.6970000000000003    1.0453000000000001    0.5914999999999998 # O23
-  0.8733000000000001    1.0093000000000003    0.5537999999999998 # O24
-  0.6318000000000001    1.0550999999999999    0.3380999999999999 # O25
-  0.4430000000000001    1.0630999999999999    0.3076000000000000 # O26
-  0.5677000000000000    1.1066000000000000    0.1787000000000003 # O27
-  0.5000000000000000    0.5000000000000001    1.2276999999999998 # O28
-  0.7458000000000002    0.6459000000000000    0.3156000000000000 # O29
-  0.5457000000000001    0.5892000000000001    0.3934000000000001 # O30
-  0.7094000000000004    0.4619999999999999    1.0024999999999999 # O31
-  0.6970000000000003    0.5453000000000002    1.0914999999999999 # O32
-  0.8733000000000001    0.5093000000000000    1.0538000000000001 # O33
-  0.6318000000000001    0.5551000000000000    0.8381000000000000 # O34
-  0.4430000000000001    0.5631000000000002    0.8076000000000000 # O35
-  0.5677000000000000    0.6065999999999999    0.6786999999999997 # O36
-  0.7542000000000003    0.8541000000000000    0.3156000000000000 # O37
-  0.9543000000000001    0.9108000000000001    0.3934000000000001 # O38
- -0.2094000000000002    0.0380000000000001    1.0024999999999999 # O39
- -0.1970000000000002   -0.0452999999999998    1.0914999999999999 # O40
- -0.3733000000000001   -0.0093000000000000    1.0538000000000001 # O41
- -0.1318000000000001   -0.0551000000000000    0.8381000000000000 # O42
-  0.0569999999999999   -0.0631000000000001    0.8076000000000000 # O43
- -0.0677000000000000   -0.1065999999999999    0.6786999999999997 # O44
-  0.7542000000000003    0.3541000000000000    0.8155999999999994 # O45
-  0.9543000000000001    0.4108000000000001    0.8933999999999994 # O46
- -0.2093999999999998    0.5380000000000000    0.5024999999999998 # O47
- -0.1969999999999998    0.4546999999999999    0.5914999999999998 # O48
- -0.3733000000000001    0.4907000000000000    0.5537999999999998 # O49
- -0.1318000000000001    0.4449000000000001    0.3380999999999999 # O50
-  0.0569999999999999    0.4368999999999999    0.3076000000000000 # O51
- -0.0677000000000000    0.3934000000000000    0.1787000000000003 # O52
-  0.2542000000000002    0.8541000000000000    0.8155999999999994 # O53
-  0.4543000000000000    0.9108000000000001    0.8933999999999994 # O54
-  0.2906000000000003    1.0379999999999998    0.5024999999999998 # O55
-  0.3030000000000003    0.9547000000000000    0.5914999999999998 # O56
-  0.1267000000000004    0.9907000000000001    0.5537999999999998 # O57
-  0.3682000000000000    0.9449000000000002    0.3380999999999999 # O58
-  0.5570000000000005    0.9369000000000001    0.3076000000000000 # O59
-  0.4323000000000001    0.8934000000000001    0.1787000000000003 # O60
-  0.2542000000000002    0.3541000000000000    0.3156000000000000 # O61
-  0.4543000000000000    0.4108000000000001    0.3934000000000001 # O62
-  0.2906000000000003    0.5380000000000000    1.0024999999999999 # O63
-  0.3030000000000003    0.4546999999999999    1.0914999999999999 # O64
-  0.1266999999999999    0.4907000000000000    1.0538000000000001 # O65
-  0.3682000000000000    0.4449000000000001    0.8381000000000000 # O66
-  0.5570000000000005    0.4368999999999999    0.8076000000000000 # O67
-  0.4323000000000001    0.3934000000000000    0.6786999999999997 # O68
-  0.2500000000000000    0.2500000000000001    0.4777000000000001 # O69
-  0.0042000000000002    0.3959000000000000    0.5655999999999999 # O70
-  0.2043000000000001    0.3392000000000000    0.6434000000000000 # O71
-  0.0406000000000003    0.2120000000000000    0.2524999999999998 # O72
-  0.0530000000000003    0.2953000000000001    0.3414999999999998 # O73
- -0.1233000000000001    0.2593000000000000    0.3038000000000000 # O74
-  0.1181999999999999    0.3051000000000000    0.0880999999999999 # O75
-  0.3069999999999999    0.3131000000000002    0.0576000000000000 # O76
-  0.1823000000000000    0.3566000000000001   -0.0713000000000002 # O77
-  0.2500000000000000    0.7499999999999997    0.9777000000000001 # O78
-  0.0042000000000002   -0.1041000000000000    1.0655999999999992 # O79
-  0.2043000000000001    0.8392000000000002    0.1434000000000001 # O80
-  0.0406000000000003    0.7120000000000001    0.7524999999999998 # O81
-  0.0530000000000003    0.7953000000000002    0.8414999999999997 # O82
- -0.1233000000000001    0.7593000000000001    0.8038000000000001 # O83
-  0.1181999999999999    0.8051000000000000    0.5880999999999998 # O84
-  0.3070000000000003    0.8130999999999999    0.5575999999999999 # O85
-  0.1823000000000000    0.8565999999999998    0.4286999999999997 # O86
-  0.7500000000000001    0.2500000000000001    0.9777000000000001 # O87
-  0.5042000000000002    0.3959000000000000    1.0655999999999992 # O88
-  0.7043000000000001    0.3392000000000000    0.1434000000000001 # O89
-  0.5406000000000003    0.2120000000000000    0.7524999999999998 # O90
-  0.5530000000000003    0.2953000000000001    0.8414999999999997 # O91
-  0.3767000000000004    0.2593000000000000    0.8038000000000001 # O92
-  0.6182000000000000    0.3051000000000000    0.5880999999999998 # O93
-  0.8069999999999998    0.3131000000000002    0.5575999999999999 # O94
-  0.6823000000000000    0.3566000000000001    0.4286999999999997 # O95
-  0.7500000000000001    0.7499999999999997    0.4777000000000001 # O96
-  0.5042000000000002    0.8959000000000003    0.5655999999999999 # O97
-  0.7043000000000001    0.8392000000000002    0.6434000000000000 # O98
-  0.5406000000000003    0.7120000000000001    0.2524999999999998 # O99
-  0.5530000000000003    0.7953000000000002    0.3414999999999998 # O100
-  0.3767000000000004    0.7593000000000001    0.3038000000000000 # O101
-  0.6182000000000000    0.8051000000000000    0.0880999999999999 # O102
-  0.8070000000000003    0.8130999999999999    0.0576000000000000 # O103
-  0.6823000000000000    0.8565999999999998   -0.0713000000000002 # O104
-  0.4958000000000002    1.1041000000000001    0.5655999999999999 # O105
-  0.2957000000000000    0.1608000000000001    0.6434000000000000 # O106
-  0.4594000000000003    0.2879999999999999    0.2524999999999998 # O107
-  0.4470000000000002    0.2046999999999999    0.3414999999999998 # O108
-  0.6233000000000002    0.2407000000000001    0.3038000000000000 # O109
-  0.3818000000000001    0.1949000000000000    0.0880999999999999 # O110
-  0.1930000000000002    0.1869000000000000    0.0576000000000000 # O111
-  0.3177000000000000    0.1433999999999999   -0.0713000000000002 # O112
-  0.4958000000000002    0.6041000000000001    1.0655999999999992 # O113
-  0.2957000000000000    0.6607999999999998    0.1434000000000001 # O114
-  0.4594000000000003    0.7879999999999999    0.7524999999999998 # O115
-  0.4470000000000002    0.7047000000000001    0.8414999999999997 # O116
-  0.6233000000000002    0.7407000000000002    0.8038000000000001 # O117
-  0.3818000000000001    0.6949000000000001    0.5880999999999998 # O118
-  0.1930000000000002    0.6869000000000003    0.5575999999999999 # O119
-  0.3177000000000000    0.6434000000000001    0.4286999999999997 # O120
- -0.0041999999999997    0.1041000000000002    1.0655999999999992 # O121
-  0.7956999999999999    0.1608000000000001    0.1434000000000001 # O122
-  0.9594000000000004    0.2880000000000001    0.7524999999999998 # O123
-  0.9470000000000002    0.2046999999999999    0.8414999999999997 # O124
-  1.1233000000000004    0.2407000000000001    0.8038000000000001 # O125
-  0.8818000000000003    0.1949000000000000    0.5880999999999998 # O126
-  0.6930000000000002    0.1869000000000001    0.5575999999999999 # O127
-  0.8176999999999999    0.1433999999999999    0.4286999999999997 # O128
- -0.0041999999999997    0.6041000000000001    0.5655999999999999 # O129
-  0.7956999999999999    0.6607999999999998    0.6434000000000000 # O130
-  0.9594000000000004    0.7879999999999999    0.2524999999999998 # O131
-  0.9470000000000002    0.7047000000000001    0.3414999999999998 # O132
-  1.1233000000000004    0.7407000000000002    0.3038000000000000 # O133
-  0.8818000000000003    0.6949000000000001    0.0880999999999999 # O134
-  0.6930000000000002    0.6869000000000003    0.0576000000000000 # O135
-  0.8177000000000004    0.6434000000000001   -0.0713000000000002 # O136
-  0.2650999999999999    0.0045999999999999    1.0507999999999997 # N1
-  0.0471000000000002    0.0771999999999999    0.7740999999999998 # N2
-  0.2651000000000004    0.5046000000000000    0.5507999999999997 # N3
-  0.0471000000000002    0.5772000000000000    0.2740999999999998 # N4
-  0.7651000000000003    1.0045999999999999    0.5507999999999997 # N5
-  0.5471000000000003    1.0771999999999997    0.2740999999999998 # N6
-  0.7650999999999998    0.5046000000000003    1.0507999999999997 # N7
-  0.5471000000000003    0.5772000000000000    0.7740999999999998 # N8
- -0.2650999999999999   -0.0045999999999999    1.0507999999999997 # N9
- -0.0471000000000002   -0.0771999999999999    0.7740999999999998 # N10
- -0.2650999999999999    0.4954000000000001    0.5507999999999997 # N11
- -0.0470999999999997    0.4227999999999999    0.2740999999999998 # N12
-  0.2349000000000001    0.9954000000000001    0.5507999999999997 # N13
-  0.4529000000000004    0.9228000000000001    0.2740999999999998 # N14
-  0.2349000000000001    0.4954000000000001    1.0507999999999997 # N15
-  0.4529000000000004    0.4228000000000002    0.7740999999999998 # N16
- -0.0150999999999999    0.2545999999999999    0.3007999999999997 # N17
-  0.2028999999999999    0.3271999999999999    0.0240999999999998 # N18
- -0.0150999999999999    0.7545999999999999    0.8007999999999997 # N19
-  0.2029000000000004    0.8272000000000002    0.5240999999999998 # N20
-  0.4849000000000002    0.2545999999999999    0.8007999999999997 # N21
-  0.7029000000000003    0.3271999999999999    0.5240999999999998 # N22
-  0.4849000000000002    0.7545999999999999    0.3007999999999997 # N23
-  0.7029000000000003    0.8272000000000002    0.0240999999999998 # N24
-  0.5151000000000000    0.2454000000000001    0.3007999999999997 # N25
-  0.2971000000000002    0.1728000000000001    0.0240999999999998 # N26
-  0.5151000000000003    0.7454000000000002    0.8007999999999997 # N27
-  0.2971000000000002    0.6728000000000002    0.5240999999999998 # N28
-  1.0151000000000001    0.2454000000000001    0.8007999999999997 # N29
-  0.7971000000000001    0.1728000000000001    0.5240999999999998 # N30
-  1.0151000000000001    0.7454000000000002    0.3007999999999997 # N31
-  0.7971000000000001    0.6728000000000002    0.0240999999999998 # N32
-  0.0500000000000002    0.0400000000000000    1.2499999999999993 # H1
-  0.1700000000000001    0.1400000000000000    0.3400000000000001 # H2
-  0.3099999999999999    0.1299999999999999    0.3100000000000001 # H3
-  0.9499999999999998    0.1100000000000000    0.4099999999999998 # H4
-  0.0999999999999999    0.0700000000000000    0.4899999999999999 # H5
-  0.0500000000000002    0.5400000000000001    0.7499999999999999 # H6
-  0.1700000000000001    0.6400000000000001    0.8400000000000001 # H7
-  0.3099999999999999    0.6300000000000000    0.8100000000000001 # H8
-  0.9499999999999998    0.6100000000000001    0.9099999999999997 # H9
-  0.1000000000000004    0.5700000000000003    0.9900000000000000 # H10
-  0.5500000000000003    1.0400000000000000    0.7499999999999999 # H11
-  0.6700000000000002    0.1400000000000000    0.8400000000000001 # H12
-  0.8100000000000002    0.1300000000000002    0.8100000000000001 # H13
-  0.4500000000000003    0.1100000000000000    0.9099999999999997 # H14
-  0.6000000000000000    0.0700000000000000    0.9900000000000000 # H15
-  0.5500000000000003    0.5400000000000001    1.2499999999999993 # H16
-  0.6700000000000002    0.6400000000000001    0.3400000000000001 # H17
-  0.8100000000000002    0.6300000000000000    0.3100000000000001 # H18
-  0.4500000000000003    0.6100000000000001    0.4099999999999998 # H19
-  0.6000000000000000    0.5700000000000001    0.4899999999999999 # H20
- -0.0500000000000002   -0.0400000000000000    1.2499999999999993 # H21
-  0.8300000000000001    0.8599999999999998    0.3400000000000001 # H22
-  0.6900000000000001    0.8699999999999999    0.3100000000000001 # H23
-  0.0500000000000002    0.8899999999999999    0.4099999999999998 # H24
-  0.9000000000000001    0.9299999999999997    0.4899999999999999 # H25
- -0.0499999999999997    0.4600000000000000    0.7499999999999999 # H26
-  0.8300000000000001    0.3600000000000000    0.8400000000000001 # H27
-  0.6900000000000001    0.3700000000000001    0.8100000000000001 # H28
-  0.0500000000000002    0.3900000000000000    0.9099999999999997 # H29
-  0.9000000000000001    0.4300000000000000    0.9900000000000000 # H30
-  0.4500000000000003    0.9600000000000001    0.7499999999999999 # H31
-  0.3300000000000000    0.8599999999999998    0.8400000000000001 # H32
-  0.1900000000000001    0.8699999999999999    0.8100000000000001 # H33
-  0.5500000000000003    0.8899999999999999    0.9099999999999997 # H34
-  0.4000000000000001    0.9299999999999997    0.9900000000000000 # H35
-  0.4500000000000003    0.4600000000000000    1.2499999999999993 # H36
-  0.3300000000000000    0.3600000000000000    0.3400000000000001 # H37
-  0.1900000000000001    0.3700000000000001    0.3100000000000001 # H38
-  0.5500000000000003    0.3900000000000000    0.4099999999999998 # H39
-  0.4000000000000001    0.4300000000000000    0.4899999999999999 # H40
-  0.2000000000000003    0.2900000000000000    0.5000000000000000 # H41
-  0.0799999999999999    0.3900000000000000    0.5900000000000001 # H42
- -0.0599999999999999    0.3800000000000001    0.5600000000000002 # H43
-  0.3000000000000002    0.3600000000000000    0.6599999999999998 # H44
-  0.1500000000000001    0.3200000000000001    0.7399999999999999 # H45
-  0.2000000000000003    0.7900000000000003    1.0000000000000000 # H46
-  0.0799999999999999   -0.1100000000000000    1.0899999999999994 # H47
- -0.0599999999999999   -0.1199999999999999    1.0599999999999996 # H48
-  0.3000000000000002    0.8599999999999998    0.1599999999999998 # H49
-  0.1500000000000001    0.8200000000000002    0.2400000000000000 # H50
-  0.7000000000000003    0.2900000000000000    1.0000000000000000 # H51
-  0.5800000000000000    0.3900000000000000    1.0899999999999994 # H52
-  0.4400000000000001    0.3800000000000002    1.0599999999999996 # H53
-  0.8000000000000003    0.3600000000000000    0.1599999999999998 # H54
-  0.6500000000000001    0.3200000000000001    0.2400000000000000 # H55
-  0.7000000000000003    0.7900000000000003    0.5000000000000000 # H56
-  0.5800000000000000    0.8899999999999999    0.5900000000000001 # H57
-  0.4400000000000001    0.8800000000000000    0.5600000000000002 # H58
-  0.8000000000000003    0.8599999999999998    0.6599999999999998 # H59
-  0.6500000000000001    0.8200000000000002    0.7399999999999999 # H60
-  0.3000000000000002    0.2099999999999999    0.5000000000000000 # H61
-  0.4200000000000002    1.1099999999999999    0.5900000000000001 # H62
-  0.5600000000000005    1.1200000000000001    0.5600000000000002 # H63
-  0.2000000000000003    0.1400000000000000    0.6599999999999998 # H64
-  0.3499999999999999    0.1800000000000000    0.7399999999999999 # H65
-  0.3000000000000002    0.7100000000000001    1.0000000000000000 # H66
-  0.4200000000000002    0.6100000000000001    1.0899999999999994 # H67
-  0.5600000000000005    0.6200000000000001    1.0599999999999996 # H68
-  0.2000000000000003    0.6400000000000001    0.1599999999999998 # H69
-  0.3499999999999999    0.6799999999999998    0.2400000000000000 # H70
-  0.8000000000000003    0.2099999999999999    1.0000000000000000 # H71
- -0.0799999999999999    0.1100000000000000    1.0899999999999994 # H72
-  0.0599999999999999    0.1200000000000001    1.0599999999999996 # H73
-  0.6999999999999998    0.1400000000000000    0.1599999999999998 # H74
-  0.8499999999999999    0.1800000000000000    0.2400000000000000 # H75
-  0.8000000000000003    0.7100000000000001    0.5000000000000000 # H76
- -0.0799999999999999    0.6100000000000001    0.5900000000000001 # H77
-  0.0599999999999999    0.6200000000000000    0.5600000000000002 # H78
-  0.7000000000000003    0.6400000000000001    0.6599999999999998 # H79
-  0.8500000000000005    0.6799999999999998    0.7399999999999999 # H80
diff --git a/test/functional/python/data/orthorhombic/POSCAR-044 b/test/functional/python/data/orthorhombic/POSCAR-044
deleted file mode 100644
index 1cf51bef3..000000000
--- a/test/functional/python/data/orthorhombic/POSCAR-044
+++ /dev/null
@@ -1,15 +0,0 @@
-$cell vectors
-1.0
-  3.6519982815814536    0.0000000000000000    0.0000000000000000
-  0.0000000000000000    5.6519973404979131    0.0000000000000000
-  0.0000000000000000    0.0000000000000000    5.3619974769550245
- 2 2 4
-Direct
-  0.0000000000000000    0.5447999999999996    0.0000000000000000 # Na1
-  0.4999999999999993    0.0447999999999996    0.4999999999999996 # Na2
-  0.0000000000000000    1.0782999999999996    0.0000000000000000 # N1
-  0.4999999999999993    0.5782999999999995    0.4999999999999996 # N2
-  0.0000000000000000    0.9589999999999991    0.1930000000000004 # O1
-  0.4999999999999993    0.4590000000000001    0.6929999999999999 # O2
-  0.0000000000000000    0.9589999999999991   -0.1930000000000004 # O3
-  0.4999999999999993    0.4590000000000001    0.3070000000000002 # O4
diff --git a/test/functional/python/data/orthorhombic/POSCAR-044-2 b/test/functional/python/data/orthorhombic/POSCAR-044-2
deleted file mode 100644
index 915724bf4..000000000
--- a/test/functional/python/data/orthorhombic/POSCAR-044-2
+++ /dev/null
@@ -1,29 +0,0 @@
-$cell vectors
-1.0
-  4.3609979479673342    0.0000000000000000    0.0000000000000000
-  0.0000000000000000   15.7799925748508532    0.0000000000000000
-  0.0000000000000000    0.0000000000000000    9.7199954263339876
- 8 2 12
-Direct
-  0.0000000000000000    0.0000000000000000    0.0251000000000002 # Pb1
-  0.0000000000000000    0.4999999999999998    0.0000000000000000 # Pb2
-  0.0000000000000000    0.2377000000000002    0.7826999999999998 # Pb3
-  0.5000000000000000    0.5000000000000001    0.5251000000000001 # Pb4
-  0.5000000000000000    0.0000000000000000    0.5000000000000000 # Pb5
-  0.5000000000000000    0.7376999999999999    0.2826999999999997 # Pb6
-  0.0000000000000000    0.7622999999999999    0.7826999999999998 # Pb7
-  0.5000000000000000    0.2623000000000000    0.2826999999999997 # Pb8
-  0.0000000000000000    0.0000000000000000    0.7047999999999996 # Se1
-  0.5000000000000000    0.4999999999999998    0.2048000000000002 # Se2
-  0.0000000000000000    0.1137999999999999    0.2981999999999997 # Br1
-  0.0000000000000000    0.3662999999999998    0.4660999999999997 # Br2
-  0.0000000000000000    0.3149000000000001    0.0783999999999999 # Br3
-  0.5000000000000000    0.6137999999999998    0.7981999999999997 # Br4
-  0.5000000000000000    0.8663000000000004    0.9660999999999998 # Br5
-  0.5000000000000000    0.8148999999999998    0.5783999999999999 # Br6
-  0.0000000000000000    0.8862000000000000    0.2981999999999997 # Br7
-  0.0000000000000000    0.6337000000000000    0.4660999999999997 # Br8
-  0.0000000000000000    0.6850999999999999    0.0783999999999999 # Br9
-  0.5000000000000000    0.3861999999999999    0.7981999999999997 # Br10
-  0.5000000000000000    0.1336999999999999    0.9660999999999998 # Br11
-  0.5000000000000000    0.1851000000000001    0.5783999999999999 # Br12
diff --git a/test/functional/python/data/orthorhombic/POSCAR-045 b/test/functional/python/data/orthorhombic/POSCAR-045
deleted file mode 100644
index dc5fb0456..000000000
--- a/test/functional/python/data/orthorhombic/POSCAR-045
+++ /dev/null
@@ -1,99 +0,0 @@
-$cell vectors
-1.0
- 11.1029947755747180    0.0000000000000000    0.0000000000000000
-  0.0000000000000000   18.9239910954675281    0.0000000000000000
-  0.0000000000000000    0.0000000000000000    5.5719973781412513
- 16 24 52
-Direct
-  0.3647999999999998    0.3431999999999999    0.0019999999999997 # Sr1
-  0.3804999999999997    0.1625999999999999    0.0000000000000000 # Sr2
-  0.8648000000000000    0.8431999999999997    0.5019999999999997 # Sr3
-  0.8804999999999998    0.6626000000000001    0.5000000000000001 # Sr4
-  0.6351999999999997    0.6568000000000001    0.0019999999999997 # Sr5
-  0.6194999999999998    0.8373999999999998    0.0000000000000000 # Sr6
-  0.1352000000000000    0.1567999999999999    0.5019999999999997 # Sr7
-  0.1195000000000000    0.3374000000000000    0.5000000000000001 # Sr8
-  0.6351999999999997    0.3431999999999999    0.5019999999999997 # Sr9
-  0.6194999999999998    0.1625999999999999    0.5000000000000001 # Sr10
-  0.1352000000000000    0.8431999999999997    0.0019999999999997 # Sr11
-  0.1195000000000000    0.6626000000000001    0.0000000000000000 # Sr12
-  0.3647999999999998    0.6568000000000001    0.5019999999999997 # Sr13
-  0.3805000000000002    0.8373999999999998    0.5000000000000001 # Sr14
-  0.8648000000000000    0.1567999999999999    0.0019999999999997 # Sr15
-  0.8804999999999998    0.3374000000000000    0.0000000000000000 # Sr16
-  0.1247000000000002    0.0401000000000000    0.0430000000000004 # Fe1
-  0.1140999999999999    0.4562999999999999    0.0799999999999999 # Fe2
-  0.1200000000000003    0.2442000000000001    0.9959999999999996 # Fe3
-  0.6246999999999999    0.5400999999999999    0.5430000000000004 # Fe4
-  0.6141000000000001    0.9562999999999997    0.5800000000000000 # Fe5
-  0.6199999999999999    0.7441999999999998    0.4959999999999997 # Fe6
-  0.8752999999999999    0.9598999999999998    0.0429999999999995 # Fe7
-  0.8858999999999997    0.5436999999999999    0.0799999999999999 # Fe8
-  0.8799999999999998    0.7557999999999998    0.9959999999999996 # Fe9
-  0.3753000000000000    0.4598999999999999    0.5430000000000004 # Fe10
-  0.3858999999999998    0.0436999999999999    0.5800000000000000 # Fe11
-  0.3800000000000000    0.2558000000000000    0.4959999999999997 # Fe12
-  0.8752999999999999    0.0401000000000000    0.5430000000000004 # Fe13
-  0.8858999999999997    0.4562999999999999    0.5800000000000000 # Fe14
-  0.8799999999999998    0.2442000000000001    0.4959999999999997 # Fe15
-  0.3753000000000000    0.5400999999999999    0.0430000000000004 # Fe16
-  0.3858999999999998    0.9562999999999997    0.0799999999999999 # Fe17
-  0.3800000000000000    0.7441999999999998    0.9959999999999996 # Fe18
-  0.1247000000000002    0.9598999999999998    0.5430000000000004 # Fe19
-  0.1140999999999999    0.5436999999999999    0.5800000000000000 # Fe20
-  0.1200000000000003    0.7557999999999998    0.4959999999999997 # Fe21
-  0.6246999999999999    0.4598999999999999    0.0430000000000004 # Fe22
-  0.6141000000000001    0.0436999999999999    0.0799999999999999 # Fe23
-  0.6199999999999999    0.2558000000000000    0.9959999999999996 # Fe24
-  0.1409999999999999    0.1350000000000000    0.9700000000000003 # O1
-  0.1260000000000002    0.3650000000000001    0.9800000000000005 # O2
-  0.9919999999999998    0.2420000000000000    0.2399999999999997 # O3
-  0.2510000000000000    0.2500000000000001    0.2600000000000002 # O4
-  0.2110000000000001    0.0389999999999999    0.3800000000000001 # O5
-  0.4109999999999997    0.0390000000000002    0.9300000000000002 # O6
-  0.4999999999999997    0.4999999999999998    0.8100000000000005 # O7
-  0.6410000000000001    0.6349999999999999    0.4700000000000002 # O8
-  0.6259999999999999    0.8650000000000000    0.4799999999999994 # O9
-  0.4919999999999999    0.7420000000000000    0.7399999999999997 # O10
-  0.7509999999999998    0.7499999999999999    0.7600000000000001 # O11
-  0.7109999999999999    0.5389999999999999    0.8800000000000000 # O12
-  0.9110000000000000    0.5389999999999999    0.4300000000000003 # O13
-  0.0000000000000000    0.0000000000000000    0.3100000000000004 # O14
-  0.8590000000000000    0.8650000000000000    0.9700000000000003 # O15
-  0.8739999999999998    0.6349999999999999    0.9800000000000005 # O16
-  0.0080000000000003    0.7579999999999999    0.2399999999999997 # O17
-  0.7489999999999999    0.7499999999999999    0.2600000000000002 # O18
-  0.7889999999999998    0.9609999999999999    0.3800000000000001 # O19
-  0.5889999999999997    0.9609999999999999    0.9300000000000002 # O20
-  0.3589999999999999    0.3649999999999998    0.4700000000000002 # O21
-  0.3740000000000000    0.1350000000000000    0.4800000000000004 # O22
-  0.5080000000000000    0.2580000000000001    0.7399999999999997 # O23
-  0.2490000000000002    0.2500000000000001    0.7600000000000001 # O24
-  0.2890000000000001    0.4610000000000000    0.8800000000000000 # O25
-  0.0890000000000000    0.4610000000000000    0.4300000000000003 # O26
-  0.8589999999999997    0.1350000000000000    0.4700000000000002 # O27
-  0.8739999999999998    0.3649999999999998    0.4800000000000004 # O28
-  0.0080000000000003    0.2420000000000000    0.7399999999999997 # O29
-  0.7489999999999999    0.2500000000000001    0.7600000000000001 # O30
-  0.7889999999999998    0.0389999999999999    0.8800000000000000 # O31
-  0.5889999999999997    0.0389999999999999    0.4300000000000003 # O32
-  0.4999999999999997    0.4999999999999998    0.3100000000000004 # O33
-  0.3589999999999999    0.6349999999999999    0.9700000000000003 # O34
-  0.3740000000000000    0.8650000000000000    0.9800000000000005 # O35
-  0.5080000000000000    0.7420000000000000    0.2399999999999997 # O36
-  0.2490000000000002    0.7499999999999999    0.2600000000000002 # O37
-  0.2890000000000001    0.5389999999999999    0.3800000000000001 # O38
-  0.0890000000000000    0.5389999999999999    0.9300000000000002 # O39
-  0.0000000000000000    0.0000000000000000    0.8100000000000005 # O40
-  0.1409999999999999    0.8650000000000000    0.4700000000000002 # O41
-  0.1260000000000002    0.6349999999999999    0.4800000000000004 # O42
-  0.9919999999999998    0.7579999999999999    0.7399999999999997 # O43
-  0.2510000000000000    0.7499999999999999    0.7600000000000001 # O44
-  0.2110000000000001    0.9609999999999999    0.8800000000000000 # O45
-  0.4109999999999997    0.9609999999999999    0.4300000000000003 # O46
-  0.6409999999999997    0.3650000000000001    0.9700000000000003 # O47
-  0.6259999999999999    0.1350000000000000    0.9800000000000005 # O48
-  0.4919999999999999    0.2580000000000001    0.2399999999999997 # O49
-  0.7509999999999998    0.2500000000000001    0.2600000000000002 # O50
-  0.7109999999999999    0.4610000000000000    0.3800000000000001 # O51
-  0.9110000000000000    0.4610000000000000    0.9300000000000002 # O52
diff --git a/test/functional/python/data/orthorhombic/POSCAR-045-2 b/test/functional/python/data/orthorhombic/POSCAR-045-2
deleted file mode 100644
index 36d74b263..000000000
--- a/test/functional/python/data/orthorhombic/POSCAR-045-2
+++ /dev/null
@@ -1,47 +0,0 @@
-$cell vectors
-1.0
-  5.9199972143927173    0.0000000000000000    0.0000000000000000
-  0.0000000000000000   11.4699946028858850    0.0000000000000000
-  0.0000000000000000    0.0000000000000000   14.1599933371285243
- 8 16 16
-Direct
-  0.2490000000000000    0.1249999999999999    0.2489999999999999 # Cs1
-  0.7489999999999996    0.6250000000000002    0.7489999999999999 # Cs2
-  0.7509999999999999    0.8749999999999999    0.2489999999999999 # Cs3
-  0.2510000000000005    0.3750000000000002    0.7489999999999999 # Cs4
-  0.7509999999999999    0.1249999999999999    0.7489999999999999 # Cs5
-  0.2509999999999996    0.6250000000000002    0.2489999999999999 # Cs6
-  0.2490000000000000    0.8750000000000006    0.7489999999999999 # Cs7
-  0.7489999999999996    0.3749999999999998    0.2489999999999999 # Cs8
-  0.0000000000000000    0.0000000000000000    0.0000000000000000 # Mn1
-  0.0000000000000000    0.5000000000000002    0.0000000000000000 # Mn2
-  0.0000000000000000    0.2499999999999999    0.0000000000000000 # Mn3
-  0.4999999999999996    0.5000000000000002    0.4999999999999999 # Mn4
-  0.4999999999999996    0.0000000000000000    0.4999999999999999 # Mn5
-  0.4999999999999996    0.7500000000000002    0.4999999999999999 # Mn6
-  0.0000000000000000    0.7500000000000002    0.0000000000000000 # Mn7
-  0.4999999999999996    0.2499999999999999    0.4999999999999999 # Mn8
-  0.0000000000000000    0.0000000000000000    0.4999999999999999 # Mn9
-  0.0000000000000000    0.5000000000000002    0.4999999999999999 # Mn10
-  0.0000000000000000    0.2499999999999999    0.4999999999999999 # Mn11
-  0.4999999999999996    0.5000000000000002    0.0000000000000000 # Mn12
-  0.4999999999999996    0.0000000000000000    0.0000000000000000 # Mn13
-  0.4999999999999996    0.7500000000000002    0.0000000000000000 # Mn14
-  0.0000000000000000    0.7500000000000002    0.4999999999999999 # Mn15
-  0.4999999999999996    0.2499999999999999    0.0000000000000000 # Mn16
-  0.7459999999999998    0.1259999999999999    0.0990000000000001 # S1
-  0.2530000000000001    0.1239999999999999    0.9010000000000000 # S2
-  0.2460000000000001    0.6260000000000001    0.5990000000000001 # S3
-  0.7529999999999997    0.6240000000000002    0.4009999999999999 # S4
-  0.2540000000000004    0.8740000000000000    0.0990000000000001 # S5
-  0.7470000000000000    0.8760000000000002    0.9010000000000000 # S6
-  0.7539999999999998    0.3740000000000003    0.5990000000000001 # S7
-  0.2470000000000004    0.3760000000000003    0.4009999999999999 # S8
-  0.2540000000000004    0.1259999999999999    0.5990000000000001 # S9
-  0.7470000000000000    0.1239999999999999    0.4009999999999999 # S10
-  0.7539999999999998    0.6260000000000001    0.0990000000000001 # S11
-  0.2470000000000004    0.6240000000000002    0.9010000000000000 # S12
-  0.7459999999999998    0.8740000000000000    0.5990000000000001 # S13
-  0.2530000000000001    0.8760000000000002    0.4009999999999999 # S14
-  0.2460000000000001    0.3739999999999999    0.0990000000000001 # S15
-  0.7529999999999997    0.3760000000000003    0.9010000000000000 # S16
diff --git a/test/functional/python/data/orthorhombic/POSCAR-046 b/test/functional/python/data/orthorhombic/POSCAR-046
deleted file mode 100644
index 0a5c0d006..000000000
--- a/test/functional/python/data/orthorhombic/POSCAR-046
+++ /dev/null
@@ -1,103 +0,0 @@
-$cell vectors
-1.0
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-  0.0000000000000000    5.0899976049423854    0.0000000000000000
-  0.0000000000000000    0.0000000000000000   21.9499896716081295
- 24 16 56
-Direct
-  0.9866000000000003    0.0000000000000000    0.0000000000000000 # Ca1
-  0.2859999999999999    0.0030000000000000    0.2499999999999999 # Ca2
-  0.0106999999999999    0.0049999999999996    0.1679000000000000 # Ca3
-  0.2176999999999999    0.5010000000000003    0.1040000000000001 # Ca4
-  0.4866000000000003    0.4999999999999999    0.4999999999999998 # Ca5
-  0.7860000000000004    0.5029999999999999    0.7499999999999998 # Ca6
-  0.5107000000000003    0.5050000000000007    0.6678999999999998 # Ca7
-  0.7177000000000003    0.0010000000000003    0.6039999999999999 # Ca8
-  0.2860000000000004    0.9970000000000000    0.7499999999999998 # Ca9
-  0.0107000000000003    0.9950000000000003    0.8321000000000001 # Ca10
-  0.2176999999999999    0.4990000000000006    0.8959999999999999 # Ca11
-  0.7860000000000004    0.4970000000000001    0.2499999999999999 # Ca12
-  0.5107000000000003    0.4950000000000003    0.3321000000000000 # Ca13
-  0.7177000000000003    0.9989999999999998    0.3960000000000000 # Ca14
-  0.9866000000000003    0.0000000000000000    0.4999999999999998 # Ca15
-  0.0106999999999999    0.0050000000000007    0.3321000000000000 # Ca16
-  0.2176999999999999    0.5010000000000003    0.3960000000000000 # Ca17
-  0.4866000000000003    0.4999999999999999    0.0000000000000000 # Ca18
-  0.5107000000000003    0.5050000000000007    0.8321000000000001 # Ca19
-  0.7177000000000003    0.0010000000000003    0.8959999999999999 # Ca20
-  0.0107000000000003    0.9950000000000003    0.6678999999999998 # Ca21
-  0.2176999999999999    0.4990000000000006    0.6039999999999999 # Ca22
-  0.5107000000000003    0.4950000000000003    0.1679000000000000 # Ca23
-  0.7177000000000003    0.9989999999999998    0.1040000000000001 # Ca24
-  0.0970000000000002    0.4259999999999996    0.2499999999999999 # Si1
-  0.4079999999999999    0.9400000000000004    0.0996999999999999 # Si2
-  0.2399999999999999    0.9999999999999999    0.0000000000000000 # Si3
-  0.5970000000000002    0.9260000000000006    0.7499999999999998 # Si4
-  0.9079999999999999    0.4400000000000003    0.5997000000000000 # Si5
-  0.7399999999999998    0.4999999999999999    0.4999999999999998 # Si6
-  0.0970000000000002    0.5740000000000002    0.7499999999999998 # Si7
-  0.4079999999999999    1.0599999999999994   -0.0996999999999999 # Si8
-  0.5970000000000002    0.0740000000000003    0.2499999999999999 # Si9
-  0.9079999999999999    0.5599999999999997    0.4003000000000000 # Si10
-  0.4079999999999999    0.9400000000000004    0.4003000000000000 # Si11
-  0.2400000000000004    0.9999999999999999    0.4999999999999998 # Si12
-  0.9079999999999999    0.4400000000000003   -0.0996999999999999 # Si13
-  0.7399999999999998    0.4999999999999999    0.0000000000000000 # Si14
-  0.4079999999999999    1.0600000000000005    0.5997000000000000 # Si15
-  0.9079999999999999    0.5599999999999997    0.0996999999999999 # Si16
-  0.1639999999999998    0.2970000000000004    0.1918999999999999 # O1
- -0.0329999999999999    0.2930000000000001    0.2499999999999999 # O2
-  0.0980000000000001    0.7589999999999999    0.2499999999999999 # O3
-  0.3460000000000000    0.7930000000000001    0.1584000000000000 # O4
-  1.0350000000000001    0.7069999999999999    0.0919000000000001 # O5
-  0.3340000000000002    0.8020000000000000    0.0402000000000001 # O6
-  0.4040000000000002    1.2549999999999994    0.0953999999999999 # O7
-  0.1600000000000001    1.1789999999999998    0.0411999999999999 # O8
-  0.6640000000000004    0.7970000000000004    0.6919000000000000 # O9
-  0.4670000000000001    0.7930000000000001    0.7499999999999998 # O10
-  0.5980000000000000    1.2589999999999999    0.7499999999999998 # O11
-  0.8459999999999999    0.2930000000000001    0.6583999999999999 # O12
-  0.5350000000000001    1.2069999999999999    0.5919000000000000 # O13
-  0.8340000000000003    0.3020000000000000    0.5401999999999999 # O14
-  0.9040000000000001    0.7549999999999997    0.5954000000000000 # O15
-  0.6600000000000000    0.6790000000000007    0.5411999999999998 # O16
-  0.1640000000000003    0.7030000000000006    0.8081000000000000 # O17
- -0.0329999999999999    0.7069999999999999    0.7499999999999998 # O18
-  0.0980000000000001    0.2410000000000000    0.7499999999999998 # O19
-  0.3460000000000000    1.2069999999999999   -0.1584000000000000 # O20
-  1.0350000000000001    0.2930000000000001   -0.0919000000000001 # O21
-  0.3340000000000002    1.1979999999999997   -0.0402000000000001 # O22
-  0.4040000000000002    0.7449999999999993   -0.0953999999999999 # O23
-  0.1600000000000001    0.8210000000000003   -0.0411999999999999 # O24
-  0.6640000000000004    0.2030000000000006    0.3081000000000000 # O25
-  0.4670000000000001    0.2069999999999999    0.2499999999999999 # O26
-  0.5980000000000000   -0.2590000000000000    0.2499999999999999 # O27
-  0.8459999999999999    0.7069999999999999    0.3416000000000000 # O28
-  0.5350000000000001    0.7930000000000001    0.4081000000000000 # O29
-  0.8340000000000003    0.6979999999999998    0.4597999999999999 # O30
-  0.9040000000000001    0.2450000000000004    0.4045999999999998 # O31
-  0.6600000000000000    0.3210000000000003    0.4587999999999999 # O32
-  0.1640000000000003    0.2970000000000004    0.3081000000000000 # O33
-  0.3460000000000000    0.7930000000000001    0.3416000000000000 # O34
-  1.0350000000000001    0.7069999999999999    0.4081000000000000 # O35
-  0.3340000000000002    0.8020000000000000    0.4597999999999999 # O36
-  0.4040000000000002    1.2549999999999994    0.4045999999999998 # O37
-  0.1600000000000001    1.1789999999999998    0.4587999999999999 # O38
-  0.6640000000000004    0.7970000000000004    0.8081000000000000 # O39
-  0.8459999999999999    0.2930000000000001   -0.1584000000000000 # O40
-  0.5350000000000001    1.2069999999999999   -0.0919000000000001 # O41
-  0.8340000000000003    0.3020000000000000   -0.0402000000000001 # O42
-  0.9040000000000001    0.7549999999999997   -0.0953999999999999 # O43
-  0.6600000000000000    0.6789999999999997   -0.0411999999999999 # O44
-  0.1640000000000003    0.7030000000000006    0.6919000000000000 # O45
-  0.3460000000000000    1.2069999999999999    0.6583999999999999 # O46
-  1.0350000000000001    0.2930000000000001    0.5919000000000000 # O47
-  0.3340000000000002    1.1979999999999997    0.5401999999999999 # O48
-  0.4040000000000002    0.7450000000000003    0.5954000000000000 # O49
-  0.1600000000000001    0.8210000000000003    0.5411999999999998 # O50
-  0.6640000000000004    0.2030000000000006    0.1918999999999999 # O51
-  0.8459999999999999    0.7069999999999999    0.1584000000000000 # O52
-  0.5350000000000001    0.7930000000000001    0.0919000000000001 # O53
-  0.8340000000000003    0.6979999999999998    0.0402000000000001 # O54
-  0.9040000000000001    0.2450000000000004    0.0953999999999999 # O55
-  0.6600000000000000    0.3210000000000003    0.0411999999999999 # O56
diff --git a/test/functional/python/data/orthorhombic/POSCAR-046-2 b/test/functional/python/data/orthorhombic/POSCAR-046-2
deleted file mode 100644
index 75e3d354a..000000000
--- a/test/functional/python/data/orthorhombic/POSCAR-046-2
+++ /dev/null
@@ -1,39 +0,0 @@
-$cell vectors
-1.0
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-  0.0000000000000000   10.1899952051793541    0.0000000000000000
-  0.0000000000000000    0.0000000000000000    6.2099970779355989
- 4 16 12
-Direct
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-  0.7500000000000003    0.6518999999999996    0.5000000000000004 # Ag2
-  0.7500000000000003    0.8481000000000001    0.0000000000000000 # Ag3
-  0.2499999999999999    0.3480999999999998    0.5000000000000004 # Ag4
-  0.2499999999999999    0.9429999999999997    0.3870000000000002 # C1
-  0.2499999999999999    0.8700000000000001    0.6040000000000003 # C2
-  0.5940000000000003    0.1550000000000000    0.7040000000000004 # C3
-  0.7500000000000003    0.4430000000000001    0.8870000000000007 # C4
-  0.7500000000000003    0.3700000000000003    0.1039999999999999 # C5
-  0.0939999999999999    0.6550000000000002    0.2039999999999998 # C6
-  0.7500000000000003    0.0570000000000002    0.3870000000000002 # C7
-  0.7500000000000003    0.1300000000000000    0.6040000000000003 # C8
-  0.4059999999999999    0.8450000000000001    0.7040000000000004 # C9
-  0.2499999999999999    0.5569999999999999    0.8870000000000007 # C10
-  0.2499999999999999    0.6299999999999998    0.1039999999999999 # C11
-  0.9060000000000002    0.3449999999999998    0.2039999999999998 # C12
-  0.9060000000000002    0.1550000000000000    0.7040000000000004 # C13
-  0.4059999999999999    0.6550000000000002    0.2039999999999998 # C14
-  0.0939999999999999    0.8450000000000001    0.7040000000000004 # C15
-  0.5940000000000003    0.3449999999999998    0.2039999999999998 # C16
-  0.2499999999999999    0.0070000000000003    0.2409999999999999 # N1
-  0.4639999999999999    0.1860000000000001    0.7710000000000000 # N2
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-  0.9640000000000003    0.6859999999999999    0.2709999999999996 # N4
-  0.7500000000000003    0.9929999999999997    0.2409999999999999 # N5
-  0.5360000000000000    0.8139999999999998    0.7710000000000000 # N6
-  0.2499999999999999    0.4930000000000000    0.7410000000000003 # N7
-  0.0359999999999998    0.3140000000000001    0.2709999999999996 # N8
-  0.0359999999999998    0.1860000000000001    0.7710000000000000 # N9
-  0.5360000000000000    0.6859999999999999    0.2709999999999996 # N10
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diff --git a/test/functional/python/data/orthorhombic/POSCAR-047 b/test/functional/python/data/orthorhombic/POSCAR-047
deleted file mode 100644
index e9ae1abf8..000000000
--- a/test/functional/python/data/orthorhombic/POSCAR-047
+++ /dev/null
@@ -1,11 +0,0 @@
-$cell vectors
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-Direct
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diff --git a/test/functional/python/data/orthorhombic/POSCAR-047-2 b/test/functional/python/data/orthorhombic/POSCAR-047-2
deleted file mode 100644
index 4fe29573a..000000000
--- a/test/functional/python/data/orthorhombic/POSCAR-047-2
+++ /dev/null
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-Direct
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diff --git a/test/functional/python/data/orthorhombic/POSCAR-048 b/test/functional/python/data/orthorhombic/POSCAR-048
deleted file mode 100644
index 1f5640f7c..000000000
--- a/test/functional/python/data/orthorhombic/POSCAR-048
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diff --git a/test/functional/python/data/orthorhombic/POSCAR-048-2 b/test/functional/python/data/orthorhombic/POSCAR-048-2
deleted file mode 100644
index c504cf0dc..000000000
--- a/test/functional/python/data/orthorhombic/POSCAR-048-2
+++ /dev/null
@@ -1,31 +0,0 @@
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diff --git a/test/functional/python/data/orthorhombic/POSCAR-049 b/test/functional/python/data/orthorhombic/POSCAR-049
deleted file mode 100644
index c103b4738..000000000
--- a/test/functional/python/data/orthorhombic/POSCAR-049
+++ /dev/null
@@ -1,31 +0,0 @@
-$cell vectors
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diff --git a/test/functional/python/data/orthorhombic/POSCAR-049-2 b/test/functional/python/data/orthorhombic/POSCAR-049-2
deleted file mode 100644
index 4eae437b6..000000000
--- a/test/functional/python/data/orthorhombic/POSCAR-049-2
+++ /dev/null
@@ -1,21 +0,0 @@
-$cell vectors
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-Direct
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diff --git a/test/functional/python/data/orthorhombic/POSCAR-050 b/test/functional/python/data/orthorhombic/POSCAR-050
deleted file mode 100644
index 570acc2ab..000000000
--- a/test/functional/python/data/orthorhombic/POSCAR-050
+++ /dev/null
@@ -1,51 +0,0 @@
-$cell vectors
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- 8 4 32
-Direct
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diff --git a/test/functional/python/data/orthorhombic/POSCAR-050-2 b/test/functional/python/data/orthorhombic/POSCAR-050-2
deleted file mode 100644
index cdf1c6c5d..000000000
--- a/test/functional/python/data/orthorhombic/POSCAR-050-2
+++ /dev/null
@@ -1,63 +0,0 @@
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-Direct
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diff --git a/test/functional/python/data/orthorhombic/POSCAR-051 b/test/functional/python/data/orthorhombic/POSCAR-051
deleted file mode 100644
index b8806afab..000000000
--- a/test/functional/python/data/orthorhombic/POSCAR-051
+++ /dev/null
@@ -1,65 +0,0 @@
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-  0.9440000000000001    0.5000000000000008    0.1909999999999999 # O13
-  0.7499999999999999    0.5000000000000008    0.9270000000000002 # O14
-  0.8360000000000001    0.0000000000000000    0.8040000000000003 # O15
-  0.9870000000000001    0.0000000000000000    0.6549999999999998 # O16
-  0.7499999999999999    0.0000000000000000    0.5360000000000000 # O17
-  0.8670000000000001    0.0000000000000000    0.3729999999999999 # O18
-  0.8250000000000000    0.0000000000000000    0.1109999999999999 # O19
-  0.3850000000000000    0.5000000000000008    0.4109999999999999 # O20
-  0.4439999999999999    0.5000000000000008    0.8090000000000001 # O21
-  0.3360000000000001    0.0000000000000000    0.1959999999999997 # O22
-  0.4869999999999999    0.0000000000000000    0.3450000000000001 # O23
-  0.3669999999999999    0.0000000000000000    0.6270000000000000 # O24
-  0.3250000000000002    0.0000000000000000    0.8890000000000001 # O25
-  0.5000000000000002    0.0000000000000000    0.0000000000000000 # O26
-  0.6150000000000000    0.5000000000000008    0.5890000000000001 # O27
-  0.5560000000000002    0.5000000000000008    0.1909999999999999 # O28
-  0.6640000000000003    0.0000000000000000    0.8040000000000003 # O29
-  0.5130000000000001    0.0000000000000000    0.6549999999999998 # O30
-  0.6329999999999999    0.0000000000000000    0.3729999999999999 # O31
-  0.6749999999999998    0.0000000000000000    0.1109999999999999 # O32
diff --git a/test/functional/python/data/orthorhombic/POSCAR-051-2 b/test/functional/python/data/orthorhombic/POSCAR-051-2
deleted file mode 100644
index 3932c7481..000000000
--- a/test/functional/python/data/orthorhombic/POSCAR-051-2
+++ /dev/null
@@ -1,23 +0,0 @@
-$cell vectors
-1.0
-  9.3279956107863615    0.0000000000000000    0.0000000000000000
-  0.0000000000000000    8.4099960427437086    0.0000000000000000
-  0.0000000000000000    0.0000000000000000    4.5409978632698165
- 8 4 4
-Direct
-  0.5000000000000000    0.0000000000000000    0.0000000000000000 # Hg1
-  0.2218000000000000    0.9479999999999996    0.5000000000000007 # Hg2
-  0.1987000000000002    0.2500000000000001    0.0000000000000000 # Hg3
-  0.7781999999999999    0.0520000000000003    0.5000000000000007 # Hg4
-  0.8012999999999998    0.7499999999999998    0.0000000000000000 # Hg5
-  0.5000000000000000    0.4999999999999997    0.0000000000000000 # Hg6
-  0.2218000000000000    0.5520000000000000    0.5000000000000007 # Hg7
-  0.7781999999999999    0.4480000000000000    0.5000000000000007 # Hg8
-  0.2470999999999998    0.9659999999999997    0.0000000000000000 # S1
-  0.7528999999999996    0.0340000000000002    0.0000000000000000 # S2
-  0.2470999999999998    0.5339999999999998    0.0000000000000000 # S3
-  0.7528999999999996    0.4660000000000001    0.0000000000000000 # S4
-  0.4707999999999996    0.2500000000000001    0.5000000000000007 # Cl1
-  0.0162000000000000    0.2500000000000001    0.5000000000000007 # Cl2
-  0.5291999999999998    0.7499999999999998    0.5000000000000007 # Cl3
-  0.9837999999999996    0.7499999999999998    0.5000000000000007 # Cl4
diff --git a/test/functional/python/data/orthorhombic/POSCAR-051-3 b/test/functional/python/data/orthorhombic/POSCAR-051-3
deleted file mode 100644
index afa49c9f3..000000000
--- a/test/functional/python/data/orthorhombic/POSCAR-051-3
+++ /dev/null
@@ -1,15 +0,0 @@
-$cell vectors
-1.0
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-  0.0000000000000000    4.5219978722101111    0.0000000000000000
-  0.0000000000000000    0.0000000000000000    4.3699979437324581
- 2 2 4
-Direct
-  0.0000000000000000    0.2941000000000001    0.2499999999999997 # Fe1
-  0.0000000000000000    0.7058999999999997    0.7500000000000002 # Fe2
-  0.4999999999999992    0.7570000000000006    0.2499999999999997 # Ti1
-  0.4999999999999992    0.2430000000000005    0.7500000000000002 # Ti2
-  0.0000000000000000    0.0000000000000000    0.0000000000000000 # H1
-  0.4999999999999992    0.3000000000000004    0.2499999999999997 # H2
-  0.0000000000000000    0.0000000000000000    0.5000000000000004 # H3
-  0.4999999999999992    0.6999999999999996    0.7500000000000002 # H4
diff --git a/test/functional/python/data/orthorhombic/POSCAR-052 b/test/functional/python/data/orthorhombic/POSCAR-052
deleted file mode 100644
index 526fd1aae..000000000
--- a/test/functional/python/data/orthorhombic/POSCAR-052
+++ /dev/null
@@ -1,43 +0,0 @@
-$cell vectors
-1.0
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-  0.0000000000000000    8.7659958752308338    0.0000000000000000
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- 4 12 20
-Direct
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-  0.0800000000000004    0.7499999999999999    0.7499999999999999 # I2
-  0.5800000000000000    0.7499999999999999    0.2500000000000000 # I3
-  0.4199999999999998    0.2500000000000000    0.7499999999999999 # I4
-  0.4540000000000000    0.2500000000000000    0.2500000000000000 # Rb1
-  0.2500000000000002    0.0000000000000000    0.5170000000000000 # Rb2
-  0.0000000000000000    0.0000000000000000    0.5000000000000000 # Rb3
-  0.7499999999999997    0.0000000000000000    0.4829999999999999 # Rb4
-  0.5000000000000003    0.0000000000000000    0.5000000000000000 # Rb5
-  0.2500000000000002    0.5000000000000000    0.9829999999999998 # Rb6
-  0.0000000000000000    0.5000000000000000    0.0000000000000000 # Rb7
-  0.5459999999999998    0.7499999999999999    0.7499999999999999 # Rb8
-  0.7499999999999997    0.5000000000000000    0.0170000000000001 # Rb9
-  0.0460000000000002    0.7499999999999999    0.2500000000000000 # Rb10
-  0.5000000000000003    0.5000000000000000    0.0000000000000000 # Rb11
-  0.9539999999999995    0.2500000000000000    0.7499999999999999 # Rb12
-  0.7760000000000002    0.2500000000000000    0.2500000000000000 # O1
-  0.0159999999999998    0.4479999999999998    0.2899999999999996 # O2
-  0.0159999999999998    0.2060000000000003    0.4360000000000002 # O3
-  0.2760000000000001    0.2500000000000000    0.7499999999999999 # O4
-  0.5160000000000000    0.4479999999999998    0.7099999999999997 # O5
-  0.5160000000000000    0.2060000000000003    0.5640000000000003 # O6
-  0.0159999999999998    0.0520000000000001    0.2100000000000003 # O7
-  0.0159999999999998    0.2940000000000003    0.0639999999999998 # O8
-  0.2240000000000001    0.7499999999999999    0.7499999999999999 # O9
-  0.9839999999999999    0.9479999999999997    0.7900000000000001 # O10
-  0.9839999999999999    0.7060000000000002    0.9360000000000001 # O11
-  0.7240000000000003    0.7499999999999999    0.2500000000000000 # O12
-  0.4840000000000003    0.9479999999999997    0.2099999999999997 # O13
-  0.4839999999999997    0.7060000000000002    0.0639999999999998 # O14
-  0.5160000000000000    0.0520000000000001    0.7900000000000001 # O15
-  0.5160000000000000    0.2940000000000003    0.9360000000000001 # O16
-  0.9839999999999999    0.5520000000000002    0.7099999999999997 # O17
-  0.9839999999999999    0.7940000000000004    0.5640000000000003 # O18
-  0.4839999999999997    0.5520000000000002    0.2899999999999996 # O19
-  0.4839999999999997    0.7940000000000004    0.4360000000000002 # O20
diff --git a/test/functional/python/data/orthorhombic/POSCAR-052-2 b/test/functional/python/data/orthorhombic/POSCAR-052-2
deleted file mode 100644
index bbf5ced61..000000000
--- a/test/functional/python/data/orthorhombic/POSCAR-052-2
+++ /dev/null
@@ -1,27 +0,0 @@
-$cell vectors
-1.0
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-  0.0000000000000000    4.8929976976391139    0.0000000000000000
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- 4 4 12
-Direct
-  0.2500000000000000    0.0000000000000000    0.7299999999999994 # Li1
-  0.7500000000000000    0.0000000000000000    0.2699999999999998 # Li2
-  0.2500000000000000    0.5000000000000006    0.7699999999999997 # Li3
-  0.7500000000000000    0.5000000000000006    0.2300000000000001 # Li4
-  0.2500000000000000    0.0000000000000000    0.0971000000000003 # Sb1
-  0.7500000000000000    0.0000000000000000    0.9028999999999996 # Sb2
-  0.2500000000000000    0.5000000000000006    0.4028999999999996 # Sb3
-  0.7500000000000000    0.5000000000000006    0.5970999999999995 # Sb4
-  0.4439999999999995    0.2500000000000002    0.2499999999999999 # O1
-  0.9069999999999993    0.2089999999999995    0.0809999999999997 # O2
-  0.5560000000000004    0.7499999999999997    0.7499999999999999 # O3
-  0.0930000000000006    0.7910000000000004    0.9189999999999996 # O4
-  0.0560000000000005    0.7499999999999997    0.2499999999999999 # O5
-  0.5929999999999995    0.7910000000000004    0.0809999999999997 # O6
-  0.9439999999999996    0.2500000000000002    0.7499999999999999 # O7
-  0.4070000000000004    0.2090000000000006    0.9189999999999996 # O8
-  0.9069999999999993    0.2909999999999999    0.4189999999999996 # O9
-  0.0929999999999996    0.7090000000000001    0.5809999999999996 # O10
-  0.5929999999999995    0.7090000000000001    0.4189999999999996 # O11
-  0.4070000000000004    0.2909999999999999    0.5809999999999996 # O12
diff --git a/test/functional/python/data/orthorhombic/POSCAR-053 b/test/functional/python/data/orthorhombic/POSCAR-053
deleted file mode 100644
index 2f93dbd60..000000000
--- a/test/functional/python/data/orthorhombic/POSCAR-053
+++ /dev/null
@@ -1,87 +0,0 @@
-$cell vectors
-1.0
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-  0.0000000000000000    9.0249957533605141    0.0000000000000000
-  0.0000000000000000    0.0000000000000000   13.0659938519012169
- 4 20 56
-Direct
-  0.7230000000000003    0.3099999999999999    0.0000000000000000 # Nd1
-  0.2770000000000004    0.6900000000000001    0.0000000000000000 # Nd2
-  0.7230000000000003    0.1900000000000001    0.5000000000000003 # Nd3
-  0.2770000000000004    0.8100000000000005    0.5000000000000003 # Nd4
-  0.0000000000000000    0.0000000000000000    0.3250000000000002 # P1
-  0.2360000000000000    0.4499999999999999    0.3360000000000000 # P2
-  0.6870000000000003    0.7460000000000003    0.0000000000000000 # P3
-  0.5000000000000003    0.0000000000000000    0.2949999999999999 # P4
-  0.0000000000000000    0.0000000000000000    0.6750000000000005 # P5
-  0.7640000000000007    0.5500000000000000    0.6640000000000003 # P6
-  0.3129999999999998    0.2540000000000003    0.0000000000000000 # P7
-  0.5000000000000003    0.0000000000000000    0.7050000000000002 # P8
-  0.7640000000000000    0.5500000000000000    0.3360000000000000 # P9
-  0.2360000000000000    0.4499999999999999    0.6640000000000003 # P10
-  0.0000000000000000    0.5000000000000000    0.1750000000000001 # P11
-  0.2360000000000000    0.0500000000000001    0.1639999999999999 # P12
-  0.6870000000000003    0.7540000000000003    0.5000000000000003 # P13
-  0.5000000000000003    0.5000000000000000    0.2049999999999999 # P14
-  0.0000000000000000    0.5000000000000000    0.8250000000000005 # P15
-  0.7640000000000007    0.9500000000000007    0.8360000000000003 # P16
-  0.3130000000000003    0.2460000000000002    0.5000000000000003 # P17
-  0.5000000000000003    0.5000000000000000    0.7950000000000003 # P18
-  0.7640000000000007    0.9500000000000007    0.1639999999999999 # P19
-  0.2360000000000000    0.0500000000000001    0.8360000000000003 # P20
-  0.9200000000000004    0.3809999999999999    0.1200000000000002 # O1
-  0.1130000000000004    0.4189999999999998    0.2540000000000000 # O2
-  0.2260000000000001    0.5930000000000002    0.3880000000000001 # O3
-  0.2139999999999999    0.3119999999999999    0.4060000000000001 # O4
-  0.6110000000000005    0.5840000000000005    0.7170000000000003 # O5
-  0.4139999999999999    0.6170000000000000    0.8500000000000003 # O6
-  0.2900000000000003    0.4150000000000004    0.0000000000000000 # O7
-  0.4670000000000004    0.3130000000000002    0.5000000000000003 # O8
-  0.0800000000000004    0.6190000000000002    0.8800000000000003 # O9
-  0.8870000000000003    0.5810000000000002    0.7460000000000001 # O10
-  0.7740000000000007    0.4070000000000003    0.6120000000000000 # O11
-  0.7860000000000003    0.6880000000000001    0.5940000000000003 # O12
-  0.3890000000000002    0.4160000000000001    0.2830000000000003 # O13
-  0.5860000000000001    0.3830000000000000    0.1499999999999999 # O14
-  0.7100000000000003    0.5850000000000002    0.0000000000000000 # O15
-  0.5329999999999997    0.6870000000000005    0.5000000000000003 # O16
-  0.0800000000000004    0.6190000000000002    0.1200000000000002 # O17
-  0.8870000000000003    0.5810000000000002    0.2540000000000000 # O18
-  0.7740000000000000    0.4070000000000003    0.3880000000000001 # O19
-  0.7860000000000003    0.6880000000000001    0.4060000000000001 # O20
-  0.3890000000000002    0.4160000000000001    0.7170000000000003 # O21
-  0.5860000000000001    0.3830000000000006    0.8500000000000003 # O22
-  0.9200000000000004    0.3810000000000005    0.8800000000000003 # O23
-  0.1130000000000004    0.4190000000000004    0.7460000000000001 # O24
-  0.2260000000000001    0.5930000000000002    0.6120000000000000 # O25
-  0.2139999999999999    0.3119999999999999    0.5940000000000003 # O26
-  0.6109999999999999    0.5839999999999999    0.2830000000000003 # O27
-  0.4139999999999999    0.6170000000000000    0.1499999999999999 # O28
-  0.9200000000000004    0.1190000000000001    0.3800000000000001 # O29
-  0.1130000000000004    0.0810000000000002    0.2459999999999999 # O30
-  0.2260000000000001    0.9070000000000004    0.1120000000000001 # O31
-  0.2139999999999999    0.1880000000000001    0.0940000000000001 # O32
-  0.6110000000000005    0.9160000000000007    0.7830000000000005 # O33
-  0.4139999999999999    0.8830000000000006    0.6500000000000002 # O34
-  0.2900000000000003    0.0850000000000002    0.5000000000000003 # O35
-  0.4670000000000004    0.1869999999999997    0.0000000000000000 # O36
-  0.0800000000000004    0.8810000000000006    0.6200000000000004 # O37
-  0.8870000000000003    0.9190000000000004    0.7540000000000003 # O38
-  0.7740000000000007    0.0930000000000003    0.8880000000000005 # O39
-  0.7860000000000003    0.8120000000000005    0.9060000000000005 # O40
-  0.3890000000000002    0.0840000000000005    0.2170000000000001 # O41
-  0.5860000000000001    0.1170000000000000    0.3500000000000003 # O42
-  0.7100000000000003    0.9150000000000003    0.5000000000000003 # O43
-  0.5330000000000004    0.8130000000000002    0.0000000000000000 # O44
-  0.0800000000000004    0.8810000000000006    0.3800000000000001 # O45
-  0.8870000000000003    0.9190000000000004    0.2459999999999999 # O46
-  0.7740000000000000    0.0929999999999997    0.1120000000000001 # O47
-  0.7860000000000003    0.8120000000000005    0.0940000000000001 # O48
-  0.3890000000000002    0.0840000000000005    0.7830000000000005 # O49
-  0.5860000000000001    0.1170000000000000    0.6500000000000002 # O50
-  0.9200000000000004    0.1190000000000001    0.6200000000000004 # O51
-  0.1130000000000004    0.0810000000000002    0.7540000000000003 # O52
-  0.2260000000000001    0.9070000000000004    0.8880000000000005 # O53
-  0.2139999999999999    0.1880000000000001    0.9060000000000005 # O54
-  0.6110000000000005    0.9160000000000000    0.2170000000000001 # O55
-  0.4139999999999999    0.8830000000000006    0.3500000000000003 # O56
diff --git a/test/functional/python/data/orthorhombic/POSCAR-053-2 b/test/functional/python/data/orthorhombic/POSCAR-053-2
deleted file mode 100644
index cbabb04d4..000000000
--- a/test/functional/python/data/orthorhombic/POSCAR-053-2
+++ /dev/null
@@ -1,17 +0,0 @@
-$cell vectors
-1.0
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- 2 4 4
-Direct
-  0.0000000000000000    0.0000000000000000    0.0000000000000000 # Cu1
-  0.5000000000000000    0.5000000000000003    0.0000000000000000 # Cu2
-  0.2389999999999999    0.0000000000000000    0.3780000000000006 # Cl1
- -0.2389999999999999    0.0000000000000000   -0.3780000000000006 # Cl2
-  0.2610000000000002    0.5000000000000003    0.3780000000000006 # Cl3
-  0.7389999999999999    0.5000000000000003   -0.3780000000000006 # Cl4
-  0.0000000000000000    0.2500000000000002    0.0000000000000000 # O1
-  0.0000000000000000   -0.2500000000000002    0.0000000000000000 # O2
-  0.5000000000000000    0.2500000000000002    0.0000000000000000 # O3
-  0.5000000000000000    0.7499999999999999    0.0000000000000000 # O4
diff --git a/test/functional/python/data/orthorhombic/POSCAR-054 b/test/functional/python/data/orthorhombic/POSCAR-054
deleted file mode 100644
index 83cc388cb..000000000
--- a/test/functional/python/data/orthorhombic/POSCAR-054
+++ /dev/null
@@ -1,47 +0,0 @@
-$cell vectors
-1.0
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- 4 4 32
-Direct
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-  0.7500000000000002    0.5000000000000000   -0.0433999999999999 # Br2
-  0.7500000000000002    0.5000000000000000    0.4565999999999999 # Br3
-  0.2500000000000002    0.5000000000000000    0.5434000000000002 # Br4
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- -0.0980999999999998    0.8742000000000005    0.6103000000000001 # F7
- -0.1096000000000000    1.1090000000000002    0.8180000000000003 # F8
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-  0.6095999999999999   -0.1089999999999994    0.8180000000000003 # F16
-  0.6074000000000002    0.6524000000000003    0.3155999999999998 # F17
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-  0.3925999999999999    0.3476000000000005    0.6843999999999999 # F21
-  0.3508000000000000    0.3812000000000003    0.4380000000000003 # F22
-  0.4019000000000003    0.1258000000000002    0.8896999999999998 # F23
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-  0.8926000000000004    0.3476000000000005    0.3155999999999998 # F25
-  0.8508000000000001    0.3812000000000003    0.5620000000000002 # F26
-  0.9019000000000003    0.1258000000000002    0.1103000000000003 # F27
-  0.8904000000000001   -0.1090000000000004    0.3180000000000001 # F28
-  0.1074000000000001    0.6524000000000003    0.6843999999999999 # F29
-  0.1492000000000000    0.6188000000000007    0.4380000000000003 # F30
-  0.0981000000000003    0.8742000000000005    0.8896999999999998 # F31
-  0.1096000000000000    1.1090000000000002    0.6819999999999999 # F32
diff --git a/test/functional/python/data/orthorhombic/POSCAR-054-2 b/test/functional/python/data/orthorhombic/POSCAR-054-2
deleted file mode 100644
index c01dbe67a..000000000
--- a/test/functional/python/data/orthorhombic/POSCAR-054-2
+++ /dev/null
@@ -1,47 +0,0 @@
-$cell vectors
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- 4 4 32
-Direct
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- -0.1020000000000002    0.6280000000000001    0.1023000000000002 # F3
-  0.1516000000000002   -0.1110000000000002    0.9360000000000002 # F4
- -0.1123000000000000    0.6186999999999997    0.8168000000000002 # F5
- -0.1118000000000001    0.1510000000000001    0.8213999999999999 # F6
-  0.1020000000000002    0.3719999999999999    0.8976999999999998 # F7
-  0.8483999999999999    0.1110000000000002    0.0640000000000002 # F8
-  0.3877000000000000    0.6186999999999997    0.1832000000000003 # F9
-  0.3881999999999999    0.1510000000000001    0.1786000000000000 # F10
-  0.6019999999999996    0.3719999999999999    0.1023000000000002 # F11
-  0.3483999999999998    0.1110000000000002    0.9360000000000002 # F12
-  0.6123000000000000    0.3813000000000004    0.8168000000000002 # F13
-  0.6118000000000001    0.8490000000000001    0.8213999999999999 # F14
-  0.3979999999999998    0.6280000000000001    0.8976999999999998 # F15
-  0.6515999999999998   -0.1110000000000002    0.0640000000000002 # F16
-  0.6123000000000000    0.6186999999999997    0.3168000000000000 # F17
-  0.6117999999999996    0.1510000000000001    0.3214000000000002 # F18
-  0.3979999999999998    0.3719999999999999    0.3977000000000001 # F19
-  0.6515999999999998    0.1110000000000002    0.5639999999999999 # F20
-  0.3877000000000000    0.3813000000000004    0.6831999999999999 # F21
-  0.3881999999999999    0.8490000000000001    0.6786000000000002 # F22
-  0.6019999999999996    0.6280000000000001    0.6022999999999999 # F23
-  0.3483999999999998   -0.1110000000000002    0.4360000000000000 # F24
- -0.1123000000000000    0.3812999999999995    0.3168000000000000 # F25
- -0.1118000000000001    0.8490000000000001    0.3214000000000002 # F26
-  0.1020000000000002    0.6280000000000001    0.3977000000000001 # F27
-  0.8483999999999999   -0.1110000000000002    0.5639999999999999 # F28
-  0.1123000000000000    0.6186999999999997    0.6831999999999999 # F29
-  0.1118000000000001    0.1510000000000001    0.6786000000000002 # F30
- -0.1019999999999997    0.3719999999999999    0.6022999999999999 # F31
-  0.1516000000000002    0.1110000000000002    0.4360000000000000 # F32
diff --git a/test/functional/python/data/orthorhombic/POSCAR-055 b/test/functional/python/data/orthorhombic/POSCAR-055
deleted file mode 100644
index d339c5b55..000000000
--- a/test/functional/python/data/orthorhombic/POSCAR-055
+++ /dev/null
@@ -1,31 +0,0 @@
-$cell vectors
-1.0
- 11.5419945690068761    0.0000000000000000    0.0000000000000000
-  0.0000000000000000   12.6899940288249251    0.0000000000000000
-  0.0000000000000000    0.0000000000000000    3.9739981300670011
- 6 4 14
-Direct
-  0.0000000000000000    0.4999999999999999    0.0000000000000000 # Eu1
-  0.3867000000000002    0.6464000000000000    0.0000000000000000 # Eu2
-  0.6133000000000003    0.3536000000000001    0.0000000000000000 # Eu3
-  0.5000000000000002    0.9999999999999994    0.0000000000000000 # Eu4
-  0.8866999999999999    0.8536000000000000    0.0000000000000000 # Eu5
-  0.1133000000000000    0.1463999999999999    0.0000000000000000 # Eu6
-  0.2737000000000000    0.3881999999999999    0.5000000000000000 # Sn1
-  0.7263000000000001    0.6118000000000001    0.5000000000000000 # Sn2
-  0.7737000000000002    0.1118000000000000    0.5000000000000000 # Sn3
-  0.2263000000000002    0.8881999999999999    0.5000000000000000 # Sn4
-  0.3482000000000002    0.2950999999999998    0.0000000000000000 # S1
-  0.2951000000000001    0.0646999999999998    0.5000000000000000 # S2
-  0.0757000000000000    0.3190999999999999    0.5000000000000000 # S3
-  0.0000000000000000    0.0000000000000000    0.5000000000000000 # S4
-  0.6518000000000003    0.7048999999999997    0.0000000000000000 # S5
-  0.7049000000000003    0.9352999999999999    0.5000000000000000 # S6
-  0.9243000000000000    0.6809000000000001    0.5000000000000000 # S7
-  0.8482000000000000    0.2049000000000002    0.0000000000000000 # S8
-  0.7950999999999999    0.4352999999999999    0.5000000000000000 # S9
-  0.5757000000000003    0.1808999999999997    0.5000000000000000 # S10
-  0.5000000000000002    0.4999999999999999    0.5000000000000000 # S11
-  0.1518000000000000    0.7950999999999998    0.0000000000000000 # S12
-  0.2049000000000001    0.5646999999999998    0.5000000000000000 # S13
-  0.4243000000000002    0.8190999999999999    0.5000000000000000 # S14
diff --git a/test/functional/python/data/orthorhombic/POSCAR-055-2 b/test/functional/python/data/orthorhombic/POSCAR-055-2
deleted file mode 100644
index 61d345375..000000000
--- a/test/functional/python/data/orthorhombic/POSCAR-055-2
+++ /dev/null
@@ -1,23 +0,0 @@
-$cell vectors
-1.0
- 11.2199947205213277    0.0000000000000000    0.0000000000000000
-  0.0000000000000000    7.9149962756618821    0.0000000000000000
-  0.0000000000000000    0.0000000000000000    3.9599981366545887
- 4 2 10
-Direct
-  0.3310000000000001    0.0742999999999999    0.5000000000000000 # La1
-  0.6690000000000004    0.9257000000000002    0.5000000000000000 # La2
-  0.8310000000000002    0.4257000000000002    0.5000000000000000 # La3
-  0.1689999999999999    0.5742999999999999    0.5000000000000000 # La4
-  0.0000000000000000    0.0000000000000000    0.0000000000000000 # Sn1
-  0.4999999999999999    0.5000000000000000    0.0000000000000000 # Sn2
-  0.0000000000000000    0.5000000000000000    0.0000000000000000 # S1
-  0.2984000000000001    0.3571000000000001    0.0000000000000000 # S2
-  0.0693999999999999    0.1869000000000002    0.5000000000000000 # S3
-  0.7015999999999999    0.6429000000000000    0.0000000000000000 # S4
-  0.9306000000000002    0.8130999999999999    0.5000000000000000 # S5
-  0.4999999999999999    0.0000000000000000    0.0000000000000000 # S6
-  0.7984000000000000    0.1428999999999999    0.0000000000000000 # S7
-  0.5693999999999998    0.3130999999999998    0.5000000000000000 # S8
-  0.2015999999999999    0.8571000000000003    0.0000000000000000 # S9
-  0.4306000000000001    0.6869000000000002    0.5000000000000000 # S10
diff --git a/test/functional/python/data/orthorhombic/POSCAR-056 b/test/functional/python/data/orthorhombic/POSCAR-056
deleted file mode 100644
index db21247cb..000000000
--- a/test/functional/python/data/orthorhombic/POSCAR-056
+++ /dev/null
@@ -1,27 +0,0 @@
-$cell vectors
-1.0
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-  0.0000000000000000   12.4639941351673649    0.0000000000000000
-  0.0000000000000000    0.0000000000000000    5.4119974534279329
- 8 12
-Direct
-  0.0414000000000001    0.1274000000000001    0.1783999999999999 # Sb1
-  0.9585999999999999    0.8726000000000000    0.8216000000000000 # Sb2
-  0.4586000000000004    0.3725999999999999    0.1783999999999999 # Sb3
-  0.5414000000000008    0.6274000000000001    0.8216000000000000 # Sb4
-  0.5414000000000008    0.8726000000000000    0.3215999999999996 # Sb5
-  0.4586000000000004    0.1274000000000001    0.6784000000000006 # Sb6
-  0.9585999999999999    0.6274000000000001    0.3216000000000007 # Sb7
-  0.0414000000000001    0.3725999999999999    0.6784000000000006 # Sb8
-  0.2499999999999998    0.2500000000000002    0.0228999999999999 # O1
-  0.1520000000000005    0.0591000000000000    0.8560000000000004 # O2
-  0.7500000000000002    0.7500000000000002    0.9771000000000004 # O3
-  0.8480000000000008    0.9409000000000000    0.1440000000000005 # O4
-  0.3480000000000001    0.4408999999999999    0.8560000000000004 # O5
-  0.6520000000000000    0.5591000000000000    0.1440000000000005 # O6
-  0.7500000000000002    0.7500000000000002    0.4771000000000007 # O7
-  0.6520000000000000    0.9409000000000000    0.6440000000000001 # O8
-  0.2499999999999998    0.2500000000000002    0.5229000000000005 # O9
-  0.3480000000000001    0.0591000000000000    0.3560000000000000 # O10
-  0.8480000000000008    0.5591000000000000    0.6440000000000001 # O11
-  0.1520000000000005    0.4408999999999999    0.3560000000000000 # O12
diff --git a/test/functional/python/data/orthorhombic/POSCAR-056-2 b/test/functional/python/data/orthorhombic/POSCAR-056-2
deleted file mode 100644
index cc777409c..000000000
--- a/test/functional/python/data/orthorhombic/POSCAR-056-2
+++ /dev/null
@@ -1,59 +0,0 @@
-$cell vectors
-1.0
- 10.2729951661243870    0.0000000000000000    0.0000000000000000
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-  0.0000000000000000    0.0000000000000000    8.5659959693391912
- 4 8 32 8
-Direct
-  0.2500000000000000    0.2499999999999997    0.0942999999999998 # Ba1
-  0.7499999999999999    0.7500000000000003    0.9056999999999996 # Ba2
-  0.7499999999999999    0.7499999999999997    0.4057000000000002 # Ba3
-  0.2500000000000000    0.2500000000000004    0.5942999999999997 # Ba4
-  0.4266000000000000    0.5709000000000002    0.2854999999999997 # P1
-  0.5733999999999999    0.4290999999999999    0.7144999999999997 # P2
-  0.0733999999999999    0.9290999999999999    0.2854999999999997 # P3
-  0.9266000000000000    0.0709000000000002    0.7144999999999997 # P4
-  0.9266000000000000    0.4290999999999999    0.2144999999999997 # P5
-  0.0733999999999999    0.5709000000000002    0.7854999999999996 # P6
-  0.5733999999999999    0.0709000000000002    0.2144999999999997 # P7
-  0.4266000000000000    0.9290999999999999    0.7854999999999996 # P8
-  0.4213000000000000    0.7321000000000001    0.3878999999999999 # O1
-  0.3636000000000001    0.4171000000000002    0.3696999999999999 # O2
-  0.3529999999999999    0.6039000000000000    0.1303000000000001 # O3
-  0.5708999999999997    0.5286999999999997    0.2475000000000002 # O4
-  0.5786999999999999    0.2679000000000000    0.6121000000000002 # O5
-  0.6363999999999997    0.5828999999999998    0.6303000000000001 # O6
-  0.6469999999999999    0.3961000000000001    0.8696999999999998 # O7
-  0.4291000000000001    0.4713000000000003    0.7524999999999998 # O8
-  0.0787000000000000    0.7679000000000000    0.3878999999999999 # O9
-  0.1363999999999998    1.0828999999999998    0.3696999999999999 # O10
-  0.1470000000000001    0.8961000000000001    0.1303000000000001 # O11
- -0.0708999999999998    0.9713000000000003    0.2475000000000002 # O12
-  0.9212999999999998    0.2321000000000001    0.6121000000000002 # O13
-  0.8635999999999996   -0.0828999999999998    0.6303000000000001 # O14
-  0.8529999999999998    0.1038999999999999    0.8696999999999998 # O15
-  1.0708999999999997    0.0286999999999997    0.7524999999999998 # O16
-  0.9212999999999998    0.2679000000000000    0.1121000000000002 # O17
-  0.8635999999999996    0.5828999999999998    0.1303000000000001 # O18
-  0.8529999999999998    0.3961000000000001    0.3696999999999999 # O19
-  1.0708999999999997    0.4713000000000003    0.2524999999999998 # O20
-  0.0787000000000000    0.7321000000000001    0.8878999999999999 # O21
-  0.1363999999999998    0.4171000000000002    0.8696999999999998 # O22
-  0.1470000000000001    0.6039000000000000    0.6303000000000001 # O23
- -0.0708999999999998    0.5286999999999997    0.7475000000000002 # O24
-  0.5786999999999999    0.2321000000000001    0.1121000000000002 # O25
-  0.6363999999999997   -0.0828999999999998    0.1303000000000001 # O26
-  0.6469999999999999    0.1038999999999999    0.3696999999999999 # O27
-  0.4291000000000001    0.0286999999999997    0.2524999999999998 # O28
-  0.4213000000000000    0.7679000000000000    0.8878999999999999 # O29
-  0.3636000000000001    1.0828999999999998    0.8696999999999998 # O30
-  0.3529999999999999    0.8961000000000001    0.6303000000000001 # O31
-  0.5709000000000002    0.9713000000000003    0.7475000000000002 # O32
-  0.3970000000000001    0.8249999999999998    0.5650000000000001 # H1
-  0.6029999999999998    0.1750000000000004    0.4349999999999999 # H2
-  0.1029999999999999    0.6750000000000004    0.5650000000000001 # H3
-  0.8969999999999999    0.3249999999999997    0.4349999999999999 # H4
-  0.8969999999999999    0.1750000000000004    0.9350000000000001 # H5
-  0.1029999999999999    0.8249999999999998    0.0650000000000001 # H6
-  0.6029999999999998    0.3250000000000003    0.9350000000000001 # H7
-  0.3970000000000001    0.6749999999999996    0.0650000000000001 # H8
diff --git a/test/functional/python/data/orthorhombic/POSCAR-057 b/test/functional/python/data/orthorhombic/POSCAR-057
deleted file mode 100644
index 6b0e48860..000000000
--- a/test/functional/python/data/orthorhombic/POSCAR-057
+++ /dev/null
@@ -1,27 +0,0 @@
-$cell vectors
-1.0
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-  0.0000000000000000   11.4249946240602647    0.0000000000000000
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- 4 4 12
-Direct
-  0.9304999999999995    0.3981000000000000    0.2500000000000002 # Rb1
-  0.0694999999999997    0.6019000000000001    0.7499999999999998 # Rb2
-  0.9304999999999995    0.1019000000000001    0.7499999999999998 # Rb3
-  0.0694999999999997    0.8981000000000000    0.2500000000000002 # Rb4
-  0.4659999999999998    0.1661000000000001    0.2500000000000002 # V1
-  0.5340000000000005    0.8339000000000001    0.7499999999999998 # V2
-  0.4659999999999998    0.3339000000000000    0.7499999999999998 # V3
-  0.5339999999999994    0.6661000000000001    0.2500000000000002 # V4
-  0.1567999999999999    0.1494999999999999    0.2500000000000002 # O1
-  0.6022000000000000    0.0385000000000002    0.2500000000000002 # O2
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-  0.8432000000000005    0.8505000000000001    0.7499999999999998 # O4
-  0.3978000000000003    0.9615000000000001    0.7499999999999998 # O5
-  0.4317999999999997    0.7500000000000001    0.4999999999999995 # O6
-  0.5681999999999995    0.2500000000000000    0.4999999999999995 # O7
-  0.1567999999999999    0.3505000000000002    0.7499999999999998 # O8
-  0.6022000000000000    0.4615000000000004    0.7499999999999998 # O9
-  0.8432000000000005    0.6495000000000000    0.2500000000000002 # O10
-  0.3978000000000003    0.5385000000000002    0.2500000000000002 # O11
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diff --git a/test/functional/python/data/orthorhombic/POSCAR-057-2 b/test/functional/python/data/orthorhombic/POSCAR-057-2
deleted file mode 100644
index 9948e50f2..000000000
--- a/test/functional/python/data/orthorhombic/POSCAR-057-2
+++ /dev/null
@@ -1,47 +0,0 @@
-$cell vectors
-1.0
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- 8 16 8 8
-Direct
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-  0.0000000000000000    0.0000000000000000    0.4999999999999999 # Na4
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-  0.2386000000000003    0.4312000000000001    0.2500000000000000 # O3
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-  0.9267000000000009    0.2500000000000001    0.4999999999999999 # O10
-  0.7355999999999999   -0.0620999999999997    0.7499999999999999 # O11
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-  0.7614000000000004    0.9311999999999997    0.2500000000000000 # O16
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-  0.4265000000000006    0.5227000000000002    0.7499999999999999 # N3
-  0.6097000000000006    0.4726000000000000    0.7499999999999999 # N4
-  0.5735000000000001    0.0226999999999999    0.7499999999999999 # N5
-  0.3903000000000003   -0.0273999999999997    0.7499999999999999 # N6
-  0.4264999999999999    0.9773000000000001    0.2500000000000000 # N7
-  0.6097000000000006    1.0273999999999999    0.2500000000000000 # N8
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-  0.1373000000000005    0.7281999999999995    0.6014999999999998 # H3
-  0.8627000000000005    0.2717999999999998    0.3985000000000001 # H4
-  0.8627000000000005    0.2281999999999999   -0.1014999999999998 # H5
-  0.1372999999999997    0.7718000000000002    0.1014999999999998 # H6
-  0.1373000000000005    0.7718000000000002    0.3985000000000001 # H7
-  0.8627000000000005    0.2281999999999999    0.6014999999999998 # H8
diff --git a/test/functional/python/data/orthorhombic/POSCAR-058 b/test/functional/python/data/orthorhombic/POSCAR-058
deleted file mode 100644
index 05bcd2d66..000000000
--- a/test/functional/python/data/orthorhombic/POSCAR-058
+++ /dev/null
@@ -1,207 +0,0 @@
-$cell vectors
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- 8 48 48 96
-Direct
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-  0.4862000000000001    0.6182000000000000    0.4999999999999997 # Cu7
-  0.4843000000000001    0.8685999999999999    0.4999999999999997 # Cu8
- -0.0720000000000001    0.1623000000000000    0.2123999999999996 # N1
-  0.1000999999999999    0.0749999999999999    0.2102999999999997 # N2
- -0.0380000000000000    0.4220999999999999    0.2115000000000000 # N3
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-  0.4619999999999997    0.0779000000000001    0.2884999999999997 # N27
-  0.5681999999999999    0.1852000000000000    0.2902000000000003 # N28
-  0.7734999999999999    0.3016000000000000    0.4999999999999997 # N29
-  0.2364000000000003    0.4472999999999999    0.4999999999999997 # N30
-  0.2327000000000000    0.1993000000000001    0.4999999999999997 # N31
-  0.7728999999999997    0.0485000000000000    0.4999999999999997 # N32
-  0.5719999999999998    0.6623000000000000    0.7124000000000000 # N33
-  0.3999000000000004    0.5750000000000000    0.7103000000000002 # N34
-  0.5380000000000003    0.9220999999999998    0.7115000000000004 # N35
-  0.4318000000000000    0.8147999999999997    0.7097999999999998 # N36
-  0.2265000000000001    0.6983999999999999    0.4999999999999997 # N37
-  0.7636000000000002    0.5527000000000000    0.4999999999999997 # N38
-  0.7673000000000000    0.8006999999999997    0.4999999999999997 # N39
-  0.2271000000000002    0.9514999999999999    0.4999999999999997 # N40
-  0.5719999999999998    0.6623000000000000    0.2876000000000000 # N41
-  0.3999000000000004    0.5750000000000000    0.2897000000000000 # N42
-  0.5380000000000003    0.9220999999999998    0.2884999999999997 # N43
-  0.4318000000000000    0.8147999999999997    0.2902000000000003 # N44
-  0.4280000000000000    0.3377000000000001    0.7124000000000000 # N45
-  0.6001000000000002    0.4249999999999999    0.7103000000000002 # N46
-  0.4619999999999997    0.0779000000000001    0.7115000000000004 # N47
-  0.5681999999999999    0.1852000000000000    0.7097999999999998 # N48
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-  0.6223000000000000    0.2914000000000000    0.0000000000000000 # O8
-  0.8093999999999999    0.2620999999999999    0.0000000000000000 # O9
-  0.2384999999999998    0.4028999999999998    0.0000000000000000 # O10
-  0.1991000000000000    0.4883000000000000    0.0000000000000000 # O11
-  0.3878000000000001    0.4621999999999999    0.0000000000000000 # O12
-  0.8372000000000001    0.7972999999999998    0.0000000000000000 # O13
-  0.6773999999999998    0.8504999999999999    0.0000000000000000 # O14
-  0.6561000000000000    0.7611000000000000    0.0000000000000000 # O15
-  0.1504000000000001    0.9567999999999999    0.0000000000000000 # O16
-  0.3029000000000002    0.8984000000000000    0.0000000000000000 # O17
-  0.3347000000000003    0.9862999999999998    0.0000000000000000 # O18
-  0.2303999999999999    0.6502999999999999    0.0000000000000000 # O19
-  0.3776999999999999    0.7086000000000000    0.0000000000000000 # O20
-  0.1906000000000001    0.7379000000000000    0.0000000000000000 # O21
-  0.7615000000000002    0.5971000000000000    0.0000000000000000 # O22
-  0.8008999999999998    0.5116999999999999    0.0000000000000000 # O23
-  0.6122000000000003    0.5378000000000001    0.0000000000000000 # O24
-  0.6627999999999999    0.2973000000000000    0.4999999999999997 # O25
-  0.8225999999999998    0.3505000000000000    0.4999999999999997 # O26
-  0.8439000000000000    0.2610999999999999    0.4999999999999997 # O27
-  0.3496000000000001    0.4568000000000000    0.4999999999999997 # O28
-  0.1971000000000000    0.3983999999999999    0.4999999999999997 # O29
-  0.1652999999999999    0.4863000000000000    0.4999999999999997 # O30
-  0.2696000000000002    0.1502999999999999    0.4999999999999997 # O31
-  0.1223000000000003    0.2086000000000000    0.4999999999999997 # O32
-  0.3094000000000001    0.2378999999999999    0.4999999999999997 # O33
-  0.7384999999999995    0.0970999999999999    0.4999999999999997 # O34
-  0.6991000000000002    0.0117000000000001    0.4999999999999997 # O35
-  0.8878000000000000    0.0378000000000001    0.4999999999999997 # O36
-  0.3371999999999998    0.7026999999999998    0.4999999999999997 # O37
-  0.1774000000000001    0.6495000000000000    0.4999999999999997 # O38
-  0.1561000000000003    0.7389000000000000    0.4999999999999997 # O39
-  0.6503999999999999    0.5432000000000000    0.4999999999999997 # O40
-  0.8028999999999998    0.6015999999999999    0.4999999999999997 # O41
-  0.8347000000000000    0.5137000000000000    0.4999999999999997 # O42
-  0.7304000000000002    0.8496999999999996    0.4999999999999997 # O43
-  0.8777000000000000    0.7913999999999999    0.4999999999999997 # O44
-  0.6905999999999998    0.7620999999999999    0.4999999999999997 # O45
-  0.2614999999999999    0.9028999999999998    0.4999999999999997 # O46
-  0.3009000000000002    0.9882999999999998    0.4999999999999997 # O47
-  0.1122000000000000    0.9621999999999998    0.4999999999999997 # O48
-  0.0000000000000000    0.1800000000000000    0.2860000000000004 # H1
- -0.0920000000000001    0.1400000000000000    0.2860000000000004 # H2
- -0.1109999999999998    0.1800000000000000    0.1430000000000002 # H3
-  0.0370000000000003    0.0630000000000001    0.2860000000000004 # H4
-  0.1300000000000000    0.0999999999999999    0.2619999999999997 # H5
-  0.1700000000000000    0.0490000000000000    0.1430000000000002 # H6
-  0.0370000000000003    0.4360000000000000    0.2859999999999996 # H7
- -0.0679999999999997    0.3959999999999999    0.2859999999999996 # H8
- -0.0810000000000001    0.4360000000000000    0.2140000000000000 # H9
-  0.0920000000000001    0.3450000000000000    0.2859999999999996 # H10
-  0.0779999999999999    0.3019999999999999    0.1430000000000002 # H11
-  0.1040000000000002    0.3299999999999999    0.3810000000000000 # H12
-  1.0000000000000000    0.8200000000000001   -0.2860000000000004 # H13
-  1.0920000000000005    0.8599999999999999   -0.2860000000000004 # H14
-  1.1110000000000002    0.8200000000000001   -0.1430000000000002 # H15
-  0.9630000000000002    0.9370000000000001   -0.2860000000000004 # H16
-  0.8699999999999999    0.9000000000000000   -0.2619999999999997 # H17
-  0.8300000000000000    0.9510000000000000   -0.1430000000000002 # H18
-  0.9629999999999997    0.5640000000000001   -0.2859999999999996 # H19
-  1.0680000000000001    0.6039999999999999   -0.2859999999999996 # H20
-  1.0810000000000000    0.5640000000000001   -0.2140000000000000 # H21
-  0.9079999999999998    0.6550000000000000   -0.2859999999999996 # H22
-  0.9220000000000000    0.6979999999999998   -0.1430000000000002 # H23
-  0.8960000000000002    0.6699999999999999    0.6189999999999999 # H24
-  1.0000000000000000    0.8200000000000001    0.2860000000000004 # H25
-  1.0920000000000005    0.8599999999999999    0.2860000000000004 # H26
-  1.1110000000000002    0.8200000000000001    0.1430000000000002 # H27
-  0.9630000000000002    0.9370000000000001    0.2860000000000004 # H28
-  0.8699999999999999    0.9000000000000000    0.2619999999999997 # H29
-  0.8300000000000000    0.9510000000000000    0.1430000000000002 # H30
-  0.9629999999999997    0.5640000000000001    0.2859999999999996 # H31
-  1.0680000000000001    0.6039999999999999    0.2859999999999996 # H32
-  1.0810000000000000    0.5640000000000001    0.2140000000000000 # H33
-  0.9079999999999998    0.6550000000000000    0.2859999999999996 # H34
-  0.9220000000000000    0.6979999999999998    0.1430000000000002 # H35
-  0.8960000000000002    0.6699999999999999    0.3810000000000000 # H36
-  0.0000000000000000    0.1800000000000000   -0.2860000000000004 # H37
- -0.0920000000000001    0.1400000000000000   -0.2860000000000004 # H38
- -0.1109999999999998    0.1800000000000000   -0.1430000000000002 # H39
-  0.0369999999999998    0.0630000000000001   -0.2860000000000004 # H40
-  0.1300000000000000    0.0999999999999999   -0.2619999999999997 # H41
-  0.1700000000000000    0.0490000000000000   -0.1430000000000002 # H42
-  0.0370000000000003    0.4360000000000000   -0.2859999999999996 # H43
- -0.0680000000000002    0.3959999999999999   -0.2859999999999996 # H44
- -0.0810000000000001    0.4360000000000000   -0.2140000000000000 # H45
-  0.0920000000000001    0.3450000000000000   -0.2859999999999996 # H46
-  0.0779999999999999    0.3019999999999999   -0.1430000000000002 # H47
-  0.1040000000000002    0.3300000000000002    0.6189999999999999 # H48
-  0.5000000000000002    0.3200000000000000    0.2140000000000000 # H49
-  0.4080000000000001    0.3600000000000000    0.2140000000000000 # H50
-  0.3889999999999998    0.3200000000000000    0.3570000000000002 # H51
-  0.5369999999999999    0.4370000000000000    0.2140000000000000 # H52
-  0.6300000000000002    0.3999999999999999    0.2379999999999999 # H53
-  0.6700000000000002    0.4510000000000000    0.3570000000000002 # H54
-  0.5369999999999999    0.0640000000000000    0.2140000000000000 # H55
-  0.4320000000000001    0.1039999999999999    0.2140000000000000 # H56
-  0.4190000000000000    0.0640000000000000    0.2860000000000004 # H57
-  0.5919999999999997    0.1550000000000001    0.2140000000000000 # H58
-  0.5779999999999996    0.1980000000000001    0.3570000000000002 # H59
-  0.6039999999999999    0.1699999999999999    0.1190000000000003 # H60
-  0.5000000000000002    0.6799999999999999    0.7859999999999999 # H61
-  0.5919999999999997    0.6400000000000000    0.7859999999999999 # H62
-  0.6110000000000000    0.6799999999999999    0.6430000000000000 # H63
-  0.4629999999999999    0.5629999999999998    0.7859999999999999 # H64
-  0.3700000000000002    0.6000000000000000    0.7620000000000000 # H65
-  0.3300000000000002    0.5490000000000000    0.6430000000000000 # H66
-  0.4629999999999999    0.9360000000000001    0.7859999999999999 # H67
-  0.5679999999999999    0.8960000000000000    0.7859999999999999 # H68
-  0.5809999999999998    0.9360000000000001    0.7139999999999997 # H69
-  0.4080000000000001    0.8450000000000001    0.7859999999999999 # H70
-  0.4219999999999998    0.8020000000000000    0.6430000000000000 # H71
-  0.3960000000000000    0.8299999999999998    0.8809999999999998 # H72
-  0.5000000000000002    0.6799999999999999    0.2140000000000000 # H73
-  0.5919999999999997    0.6400000000000000    0.2140000000000000 # H74
-  0.6110000000000000    0.6799999999999999    0.3570000000000002 # H75
-  0.4629999999999999    0.5629999999999998    0.2140000000000000 # H76
-  0.3700000000000002    0.6000000000000000    0.2379999999999999 # H77
-  0.3300000000000002    0.5490000000000000    0.3570000000000002 # H78
-  0.4629999999999999    0.9360000000000001    0.2140000000000000 # H79
-  0.5679999999999999    0.8960000000000000    0.2140000000000000 # H80
-  0.5809999999999998    0.9360000000000001    0.2860000000000004 # H81
-  0.4080000000000001    0.8450000000000001    0.2140000000000000 # H82
-  0.4219999999999998    0.8020000000000000    0.3570000000000002 # H83
-  0.3960000000000000    0.8299999999999998    0.1190000000000003 # H84
-  0.5000000000000002    0.3200000000000000    0.7859999999999999 # H85
-  0.4080000000000001    0.3600000000000000    0.7859999999999999 # H86
-  0.3889999999999998    0.3200000000000000    0.6430000000000000 # H87
-  0.5369999999999999    0.4370000000000000    0.7859999999999999 # H88
-  0.6300000000000002    0.3999999999999999    0.7620000000000000 # H89
-  0.6700000000000002    0.4510000000000000    0.6430000000000000 # H90
-  0.5369999999999999    0.0640000000000000    0.7859999999999999 # H91
-  0.4320000000000001    0.1039999999999999    0.7859999999999999 # H92
-  0.4190000000000000    0.0640000000000000    0.7139999999999997 # H93
-  0.5919999999999997    0.1550000000000001    0.7859999999999999 # H94
-  0.5779999999999996    0.1980000000000001    0.6430000000000000 # H95
-  0.6039999999999999    0.1699999999999999    0.8809999999999998 # H96
diff --git a/test/functional/python/data/orthorhombic/POSCAR-058-2 b/test/functional/python/data/orthorhombic/POSCAR-058-2
deleted file mode 100644
index b8582ba0b..000000000
--- a/test/functional/python/data/orthorhombic/POSCAR-058-2
+++ /dev/null
@@ -1,17 +0,0 @@
-$cell vectors
-1.0
-  4.8729977070499482    0.0000000000000000    0.0000000000000000
-  0.0000000000000000    4.3319979616130500    0.0000000000000000
-  0.0000000000000000    0.0000000000000000    2.9629986057847320
- 2 4 4
-Direct
-  0.0000000000000000    0.0000000000000000    0.0000000000000000 # Cr1
-  0.5000000000000004    0.4999999999999999    0.5000000000000009 # Cr2
-  0.3499000000000003    0.2421000000000005    0.0000000000000000 # O1
-  0.6501000000000007    0.7578999999999995    0.0000000000000000 # O2
-  0.8498999999999998    0.2578999999999996    0.5000000000000009 # O3
-  0.1501000000000002    0.7420999999999992    0.5000000000000009 # O4
-  0.4562000000000000    0.0401000000000002    0.0000000000000000 # H1
-  0.5438000000000000    0.9598999999999998    0.0000000000000000 # H2
-  0.9562000000000004    0.4598999999999998    0.5000000000000009 # H3
-  0.0438000000000005    0.5401000000000001    0.5000000000000009 # H4
diff --git a/test/functional/python/data/orthorhombic/POSCAR-058-3 b/test/functional/python/data/orthorhombic/POSCAR-058-3
deleted file mode 100644
index bf7e2b7ae..000000000
--- a/test/functional/python/data/orthorhombic/POSCAR-058-3
+++ /dev/null
@@ -1,20 +0,0 @@
-POSCAR generated by cell class
-   1.00000000000000
-     4.0215465742408556    0.0000000000000000    0.0000000000000000
-     0.0000000000000000    3.8912820645002619    0.0000000000000000
-     0.0000000000000000    0.0000000000000000    2.5724917259521778
-   2   4
-Direct
-  0.0000000000000000  0.0000000000000000  0.0000000000000000
-  0.5000000000000000  0.5000000000000000  0.5000000000000000
-  0.3196866917909955  0.2832479410964548  0.0000000000000000
-  0.6803133082090044  0.7167520589035382  0.0000000000000000
-  0.1803133082090045  0.7832479410964618  0.5000000000000000
-  0.8196866917909956  0.2167520589035381  0.5000000000000000
-
-  0.00000000E+00  0.00000000E+00  0.00000000E+00
-  0.00000000E+00  0.00000000E+00  0.00000000E+00
-  0.00000000E+00  0.00000000E+00  0.00000000E+00
-  0.00000000E+00  0.00000000E+00  0.00000000E+00
-  0.00000000E+00  0.00000000E+00  0.00000000E+00
-  0.00000000E+00  0.00000000E+00  0.00000000E+00
diff --git a/test/functional/python/data/orthorhombic/POSCAR-059 b/test/functional/python/data/orthorhombic/POSCAR-059
deleted file mode 100644
index 106dabb05..000000000
--- a/test/functional/python/data/orthorhombic/POSCAR-059
+++ /dev/null
@@ -1,21 +0,0 @@
-$cell vectors
-1.0
- 11.5099945840642164    0.0000000000000000    0.0000000000000000
-  0.0000000000000000    4.3689979442030040    0.0000000000000000
-  0.0000000000000000    0.0000000000000000    3.5629983234596674
- 4 10
-Direct
-  0.1486999999999997    0.1085999999999996    0.0000000000000000 # V1
-  0.3513000000000000    0.8913999999999992    0.5000000000000001 # V2
-  0.6486999999999999    0.8913999999999992    0.5000000000000001 # V3
-  0.8512999999999997    0.1085999999999996    0.0000000000000000 # V4
-  0.1460000000000001    0.4712999999999998    0.0000000000000000 # O1
-  0.1808999999999999    0.0025999999999996    0.5000000000000001 # O2
-  0.0000000000000000    0.9969999999999992    0.0000000000000000 # O3
-  0.3540000000000001    0.5287000000000002    0.5000000000000001 # O4
-  0.3190999999999999    0.9973999999999993    0.0000000000000000 # O5
-  0.4999999999999997    0.0029999999999995    0.5000000000000001 # O6
-  0.6459999999999997    0.5287000000000002    0.5000000000000001 # O7
-  0.6808999999999999    0.9973999999999993    0.0000000000000000 # O8
-  0.8539999999999999    0.4712999999999998    0.0000000000000000 # O9
-  0.8190999999999997    0.0025999999999996    0.5000000000000001 # O10
diff --git a/test/functional/python/data/orthorhombic/POSCAR-059-2 b/test/functional/python/data/orthorhombic/POSCAR-059-2
deleted file mode 100644
index 8a0ba2d7c..000000000
--- a/test/functional/python/data/orthorhombic/POSCAR-059-2
+++ /dev/null
@@ -1,13 +0,0 @@
-$cell vectors
-1.0
-  4.6449978143334745    0.0000000000000000    0.0000000000000000
-  0.0000000000000000    2.8649986518978281    0.0000000000000000
-  0.0000000000000000    0.0000000000000000    4.0449980966585333
- 2 4
-Direct
-  0.2499999999999994    0.2499999999999991    0.1507999999999997 # Ru1
-  0.7499999999999993    0.7499999999999991    0.8492000000000003 # Ru2
-  0.0590000000000003    0.2499999999999991    0.6389999999999998 # B1
-  0.9409999999999995    0.7499999999999991    0.3610000000000002 # B2
-  0.4409999999999996    0.2499999999999991    0.6389999999999998 # B3
-  0.5589999999999991    0.7499999999999991    0.3610000000000002 # B4
diff --git a/test/functional/python/data/orthorhombic/POSCAR-060 b/test/functional/python/data/orthorhombic/POSCAR-060
deleted file mode 100644
index 7ed5b5b89..000000000
--- a/test/functional/python/data/orthorhombic/POSCAR-060
+++ /dev/null
@@ -1,55 +0,0 @@
-$cell vectors
-1.0
- 16.1519923998093127    0.0000000000000000    0.0000000000000000
-  0.0000000000000000    6.2489970595844717    0.0000000000000000
-  0.0000000000000000    0.0000000000000000    6.3069970322930500
- 4 8 24 12
-Direct
-  0.5000000000000001    0.1889000000000001    0.2500000000000002 # K1
-  0.0000000000000000    0.6888999999999997    0.2500000000000002 # K2
-  0.0000000000000000    0.3111000000000003    0.7499999999999997 # K3
-  0.5000000000000001    0.8110999999999997    0.7499999999999997 # K4
-  0.1516000000000001    0.1882999999999999    0.2124999999999996 # Se1
-  0.6515999999999998    0.6883000000000002    0.2875000000000000 # Se2
-  0.6515999999999998    0.3117000000000004    0.7874999999999995 # Se3
-  0.3484000000000002    0.6883000000000002    0.2124999999999996 # Se4
-  0.8483999999999999    0.1882999999999999    0.2875000000000000 # Se5
-  0.1516000000000001    0.8117000000000000    0.7125000000000000 # Se6
-  0.8483999999999999    0.8117000000000000    0.7874999999999995 # Se7
-  0.3484000000000002    0.3117000000000004    0.7125000000000000 # Se8
-  0.1113000000000000    0.3880999999999997    0.0710999999999998 # O1
-  0.0669999999999999    0.1118999999999998    0.3581000000000000 # O2
-  0.2070000000000000    0.3235000000000004    0.4067000000000001 # O3
-  0.6113000000000000    0.8881000000000001    0.4288999999999998 # O4
-  0.5670000000000002    0.6119000000000002    0.1419000000000004 # O5
-  0.7070000000000002    0.8235000000000000    0.0933000000000003 # O6
-  0.6113000000000000    0.1118999999999998    0.9289000000000002 # O7
-  0.5670000000000002    0.3880999999999997    0.6418999999999999 # O8
-  0.7070000000000002    0.1765000000000000    0.5932999999999999 # O9
-  0.3887000000000002    0.8881000000000001    0.0710999999999998 # O10
-  0.4330000000000000    0.6119000000000002    0.3581000000000000 # O11
-  0.2929999999999999    0.8235000000000000    0.4067000000000001 # O12
-  0.8887000000000004    0.3880999999999997    0.4288999999999998 # O13
-  0.9330000000000002    0.1118999999999998    0.1419000000000004 # O14
-  0.7930000000000000    0.3235000000000004    0.0933000000000003 # O15
-  0.1113000000000000    0.6119000000000002    0.5711000000000002 # O16
-  0.0669999999999999    0.8881000000000001    0.8580999999999994 # O17
-  0.2070000000000000    0.6765000000000004    0.9067000000000005 # O18
-  0.8887000000000004    0.6119000000000002    0.9289000000000002 # O19
-  0.9330000000000002    0.8881000000000001    0.6418999999999999 # O20
-  0.7930000000000000    0.6765000000000004    0.5932999999999999 # O21
-  0.3887000000000002    0.1118999999999998    0.5711000000000002 # O22
-  0.4330000000000000    0.3880999999999997    0.8580999999999994 # O23
-  0.2929999999999999    0.1765000000000000    0.9067000000000005 # O24
-  0.1723000000000000    0.4388000000000001    0.4667000000000004 # H1
-  0.0000000000000000    0.1292000000000003    0.2500000000000002 # H2
-  0.5000000000000001    0.3708000000000000    0.7499999999999997 # H3
-  0.6723000000000002    0.9388000000000006    0.0333000000000000 # H4
-  0.5000000000000001    0.6291999999999999    0.2500000000000002 # H5
-  0.6723000000000002    0.0612000000000003    0.5332999999999997 # H6
-  0.3277000000000000    0.9388000000000006    0.4667000000000004 # H7
-  0.8277000000000002    0.4388000000000001    0.0333000000000000 # H8
-  0.1723000000000000    0.5611999999999999    0.9667000000000000 # H9
-  0.0000000000000000    0.8708000000000006    0.7499999999999997 # H10
-  0.8277000000000002    0.5611999999999999    0.5332999999999997 # H11
-  0.3277000000000000    0.0612000000000003    0.9667000000000000 # H12
diff --git a/test/functional/python/data/orthorhombic/POSCAR-060-2 b/test/functional/python/data/orthorhombic/POSCAR-060-2
deleted file mode 100644
index dfbb48dad..000000000
--- a/test/functional/python/data/orthorhombic/POSCAR-060-2
+++ /dev/null
@@ -1,83 +0,0 @@
-$cell vectors
-1.0
-  9.5179955213834209    0.0000000000000000    0.0000000000000000
-  0.0000000000000000    9.7489954126882719    0.0000000000000000
-  0.0000000000000000    0.0000000000000000    8.0309962210790342
- 12 8 44 12
-Direct
-  0.0000000000000000    0.0000000000000000    0.0000000000000000 # Fe1
-  0.0483000000000000    0.1137000000000001    0.6369000000000006 # Fe2
-  0.9517000000000002    0.8863000000000000    0.3631000000000001 # Fe3
-  0.5000000000000003    0.0000000000000000    0.5000000000000003 # Fe4
-  0.4517000000000002    0.8863000000000000    0.1369000000000002 # Fe5
-  0.5483000000000005    0.1137000000000001    0.8631000000000004 # Fe6
-  0.0000000000000000    0.5000000000000000    0.0000000000000000 # Fe7
-  0.0483000000000000    0.3863000000000000    0.3631000000000001 # Fe8
-  0.9517000000000002    0.6137000000000001    0.6369000000000006 # Fe9
-  0.5000000000000003    0.5000000000000000    0.5000000000000003 # Fe10
-  0.4517000000000002    0.6137000000000001    0.8631000000000004 # Fe11
-  0.5483000000000005    0.3863000000000000    0.1369000000000002 # Fe12
-  0.2092000000000003    0.1057000000000000    0.2859000000000001 # P1
-  0.7908000000000003    0.8942999999999999    0.7141000000000000 # P2
-  0.2907999999999999    0.8942999999999999    0.7859000000000005 # P3
-  0.7092000000000002    0.1057000000000000    0.2141000000000003 # P4
-  0.2092000000000003    0.3943000000000001    0.7141000000000000 # P5
-  0.7908000000000003    0.6057000000000000    0.2859000000000001 # P6
-  0.2907999999999999    0.6057000000000000    0.2141000000000003 # P7
-  0.7092000000000002    0.3943000000000001    0.7859000000000005 # P8
-  0.2100000000000000    0.2596000000000002    0.3318000000000001 # O1
-  0.1124000000000002    0.0296000000000003    0.4143000000000001 # O2
-  0.3596000000000000    0.0452999999999998    0.2984999999999998 # O3
-  0.1580999999999999    0.0879000000000002    0.1091000000000002 # O4
-  0.9480000000000000    0.2500000000000000    0.5000000000000003 # O5
-  0.9710000000000003    0.3447000000000002    0.1502999999999999 # O6
-  0.7900000000000001    0.7404000000000004    0.6681999999999999 # O7
-  0.8876000000000006    0.9704000000000003    0.5856999999999999 # O8
-  0.6404000000000006    0.9547000000000003    0.7015000000000002 # O9
-  0.8419000000000002    0.9121000000000004    0.8909000000000005 # O10
-  0.0520000000000001    0.7500000000000000    0.5000000000000003 # O11
-  0.0289999999999999    0.6553000000000004    0.8497000000000001 # O12
-  0.2900000000000003    0.7404000000000004    0.8318000000000005 # O13
-  0.3876000000000002    0.9704000000000003    0.9143000000000004 # O14
-  0.1404000000000003    0.9547000000000003    0.7985000000000002 # O15
-  0.3419000000000004    0.9121000000000004    0.6091000000000000 # O16
-  0.5520000000000005    0.7500000000000000    0.0000000000000000 # O17
-  0.5290000000000002    0.6553000000000004    0.6503000000000001 # O18
-  0.7100000000000004    0.2596000000000002    0.1682000000000002 # O19
-  0.6124000000000005    0.0296000000000003    0.0857000000000002 # O20
-  0.8596000000000003    0.0452999999999998    0.2014999999999999 # O21
-  0.6581000000000004    0.0879000000000002    0.3909000000000001 # O22
-  0.4480000000000002    0.2500000000000000    0.0000000000000000 # O23
-  0.4710000000000005    0.3447000000000002    0.3496999999999998 # O24
-  0.2100000000000000    0.2404000000000004    0.6681999999999999 # O25
-  0.1124000000000002    0.4704000000000003    0.5857000000000004 # O26
-  0.3596000000000000    0.4547000000000003    0.7015000000000002 # O27
-  0.1580999999999999    0.4121000000000003    0.8909000000000005 # O28
-  0.9710000000000003    0.1553000000000003    0.8497000000000001 # O29
-  0.7900000000000001    0.7596000000000002    0.3318000000000001 # O30
-  0.8876000000000006    0.5296000000000002    0.4143000000000001 # O31
-  0.6404000000000002    0.5453000000000005    0.2984999999999998 # O32
-  0.8419000000000002    0.5879000000000003    0.1091000000000002 # O33
-  0.0289999999999999    0.8447000000000003    0.1502999999999999 # O34
-  0.2900000000000003    0.7596000000000002    0.1682000000000002 # O35
-  0.3876000000000002    0.5296000000000002    0.0857000000000002 # O36
-  0.1404000000000003    0.5453000000000005    0.2014999999999999 # O37
-  0.3419000000000004    0.5879000000000003    0.3909000000000001 # O38
-  0.5290000000000002    0.8447000000000003    0.3496999999999998 # O39
-  0.7100000000000004    0.2404000000000004    0.8318000000000005 # O40
-  0.6124000000000005    0.4704000000000003    0.9143000000000004 # O41
-  0.8596000000000003    0.4547000000000003    0.7985000000000002 # O42
-  0.6581000000000004    0.4121000000000003    0.6091000000000000 # O43
-  0.4710000000000005    0.1553000000000003    0.6503000000000001 # O44
-  0.8370000000000003    0.2500000000000000    0.5000000000000003 # H1
-  0.8690000000000000    0.3109999999999999    0.1580000000000001 # H2
-  0.1630000000000004    0.7500000000000000    0.5000000000000003 # H3
-  0.1310000000000001    0.6890000000000006    0.8420000000000005 # H4
-  0.6630000000000001    0.7500000000000000    0.0000000000000000 # H5
-  0.6310000000000006    0.6890000000000006    0.6580000000000005 # H6
-  0.3370000000000000    0.2500000000000000    0.0000000000000000 # H7
-  0.3690000000000002    0.3109999999999999    0.3420000000000002 # H8
-  0.8690000000000000    0.1890000000000001    0.8420000000000005 # H9
-  0.1310000000000001    0.8110000000000001    0.1580000000000001 # H10
-  0.6310000000000006    0.8110000000000001    0.3420000000000002 # H11
-  0.3690000000000002    0.1890000000000001    0.6580000000000005 # H12
diff --git a/test/functional/python/data/orthorhombic/POSCAR-060-3 b/test/functional/python/data/orthorhombic/POSCAR-060-3
deleted file mode 100644
index 9bc982508..000000000
--- a/test/functional/python/data/orthorhombic/POSCAR-060-3
+++ /dev/null
@@ -1,32 +0,0 @@
-POSCAR generated by cell class
-   1.00000000000000
-     5.3672739847803425    0.0000000000000000    0.0000000000000000
-     0.0000000000000000    6.5883789814747588    0.0000000000000000
-     0.0000000000000000    0.0000000000000000    3.8726073153830897
-   4   8
-Direct
-  0.0000000000000000 -0.0000398395736797  0.2500000000000000
-  0.5000000000000000  0.5000398395736797  0.7500000000000000
-  0.0000000000000000  0.0000398395736798  0.7500000000000000
-  0.5000000000000000  0.4999601604263131  0.2500000000000000
-  0.3648332981900670  0.3908864276666857  0.4999790735520644
-  0.1351667018099331  0.1091135723333142 -0.0000209264479496
-  0.6351667018099542  0.3908864276666857  0.0000209264479427
-  0.8648332981900457  0.1091135723333142  0.5000209264479354
-  0.6351667018099542  0.6091135723333140  0.5000209264479354
-  0.8648332981900457  0.8908864276666859  0.0000209264479427
-  0.3648332981900670  0.6091135723333140 -0.0000209264479496
-  0.1351667018099331  0.8908864276666859  0.4999790735520644
-
-  0.00000000E+00  0.00000000E+00  0.00000000E+00
-  0.00000000E+00  0.00000000E+00  0.00000000E+00
-  0.00000000E+00  0.00000000E+00  0.00000000E+00
-  0.00000000E+00  0.00000000E+00  0.00000000E+00
-  0.00000000E+00  0.00000000E+00  0.00000000E+00
-  0.00000000E+00  0.00000000E+00  0.00000000E+00
-  0.00000000E+00  0.00000000E+00  0.00000000E+00
-  0.00000000E+00  0.00000000E+00  0.00000000E+00
-  0.00000000E+00  0.00000000E+00  0.00000000E+00
-  0.00000000E+00  0.00000000E+00  0.00000000E+00
-  0.00000000E+00  0.00000000E+00  0.00000000E+00
-  0.00000000E+00  0.00000000E+00  0.00000000E+00
diff --git a/test/functional/python/data/orthorhombic/POSCAR-061 b/test/functional/python/data/orthorhombic/POSCAR-061
deleted file mode 100644
index 422ab09a7..000000000
--- a/test/functional/python/data/orthorhombic/POSCAR-061
+++ /dev/null
@@ -1,127 +0,0 @@
-$cell vectors
-1.0
- 12.1989942598609371    0.0000000000000000    0.0000000000000000
-  0.0000000000000000   13.0469938608415159    0.0000000000000000
-  0.0000000000000000    0.0000000000000000   10.5369950419013616
- 24 72 8 16
-Direct
-  0.9116000000000000    0.1944999999999999    0.1874999999999999 # P1
-  0.0480999999999999    0.0148000000000000    0.2450999999999997 # P2
-  0.0927000000000001    0.3408999999999999    0.2027999999999999 # P3
-  0.0884000000000001    0.8055000000000002    0.8124999999999999 # P4
-  0.9518999999999997    0.9851999999999997    0.7548999999999997 # P5
-  0.9072999999999998    0.6590999999999998    0.7971999999999995 # P6
-  0.5883999999999999    0.8054999999999998    0.6874999999999998 # P7
-  0.4519000000000000    0.9851999999999997    0.7450999999999998 # P8
-  0.4073000000000001    0.6590999999999998    0.7028000000000000 # P9
-  0.4115999999999997    0.1944999999999999    0.3125000000000001 # P10
-  0.5481000000000000    0.0148000000000000    0.2548999999999997 # P11
-  0.5927000000000000    0.3408999999999999    0.2972000000000000 # P12
-  0.4116000000000001    0.3054999999999998    0.8124999999999999 # P13
-  0.5481000000000000    0.4852000000000000    0.7548999999999997 # P14
-  0.5927000000000000    0.1591000000000002    0.7971999999999999 # P15
-  0.5883999999999999    0.6944999999999998    0.1874999999999999 # P16
-  0.4519000000000000    0.5148000000000000    0.2450999999999997 # P17
-  0.4073000000000001    0.8409000000000000    0.2027999999999999 # P18
-  0.0884000000000001    0.6944999999999998    0.3125000000000001 # P19
-  0.9518999999999997    0.5148000000000000    0.2548999999999997 # P20
-  0.9072999999999998    0.8409000000000000    0.2972000000000000 # P21
-  0.9116000000000000    0.3054999999999998    0.6874999999999998 # P22
-  0.0481000000000003    0.4852000000000000    0.7450999999999998 # P23
-  0.0927000000000001    0.1591000000000002    0.7028000000000000 # P24
-  0.3265999999999999    0.1844999999999999    0.4119999999999999 # O1
-  0.3779999999999999    0.1980999999999998    0.1778000000000001 # O2
-  0.5008999999999999    0.1071999999999998    0.3362000000000001 # O3
-  0.4797999999999999    0.2948000000000000    0.3487000000000000 # O4
-  0.3898999999999997    0.4492999999999998    0.1562999999999999 # O5
-  0.1054000000000000    0.0546000000000000    0.3585999999999998 # O6
-  0.0620999999999999    0.4596999999999999    0.2095999999999999 # O7
-  0.1190000000000000    0.3027000000000001    0.3310999999999999 # O8
-  0.1748999999999999    0.3292000000000000    0.1006999999999999 # O9
-  0.6733999999999998    0.8155000000000001    0.5880000000000001 # O10
-  0.6220000000000002    0.8019000000000002    0.8222000000000000 # O11
-  0.4991000000000001    0.8927999999999998    0.6637999999999998 # O12
-  0.5202000000000002    0.7051999999999998    0.6513000000000000 # O13
-  0.6100999999999999    0.5507000000000000    0.8437000000000001 # O14
-  0.8946000000000001    0.9453999999999997    0.6413999999999996 # O15
-  0.9378999999999997    0.5402999999999999    0.7903999999999995 # O16
-  0.8809999999999997    0.6972999999999998    0.6689000000000001 # O17
-  0.8250999999999998    0.6708000000000001    0.8992999999999995 # O18
-  0.1733999999999999    0.8155000000000001    0.9119999999999994 # O19
-  0.1219999999999999    0.8018999999999997    0.6777999999999996 # O20
-  0.9990999999999999    0.8928000000000003    0.8362000000000002 # O21
-  0.0202000000000000    0.7052000000000002    0.8487000000000000 # O22
-  0.1101000000000000    0.5507000000000000    0.6562999999999999 # O23
-  0.3946000000000002    0.9454000000000001    0.8585999999999997 # O24
-  0.4379000000000000    0.5402999999999999    0.7095999999999999 # O25
-  0.3810000000000002    0.6973000000000004    0.8310999999999999 # O26
-  0.3250999999999999    0.6708000000000001    0.6006999999999999 # O27
-  0.8265999999999996    0.1844999999999999    0.0880000000000001 # O28
-  0.8779999999999998    0.1980999999999998    0.3221999999999999 # O29
-  0.0009000000000001    0.1071999999999998    0.1637999999999999 # O30
-  0.9798000000000000    0.2948000000000000    0.1512999999999999 # O31
-  0.8899000000000000    0.4492999999999998    0.3437000000000001 # O32
-  0.6053999999999998    0.0546000000000000    0.1414000000000002 # O33
-  0.5621000000000000    0.4596999999999999    0.2904000000000001 # O34
-  0.6189999999999999    0.3027000000000001    0.1689000000000001 # O35
-  0.6749000000000002    0.3292000000000000    0.3993000000000001 # O36
-  0.8265999999999996    0.3155000000000001    0.5880000000000001 # O37
-  0.8779999999999998    0.3018999999999998    0.8222000000000000 # O38
-  0.0009000000000001    0.3928000000000003    0.6637999999999998 # O39
-  0.9798000000000000    0.2052000000000001    0.6513000000000000 # O40
-  0.8898999999999996    0.0506999999999999    0.8436999999999996 # O41
-  0.6053999999999998    0.4454000000000001    0.6413999999999996 # O42
-  0.5621000000000000    0.0403000000000002    0.7903999999999995 # O43
-  0.6189999999999999    0.1972999999999999    0.6689000000000001 # O44
-  0.6749000000000002    0.1708000000000001    0.8992999999999995 # O45
-  0.1733999999999999    0.6845000000000000    0.4119999999999999 # O46
-  0.1219999999999999    0.6980999999999999    0.1778000000000001 # O47
-  0.9990999999999999    0.6071999999999999    0.3362000000000001 # O48
-  0.0202000000000000    0.7948000000000001    0.3487000000000000 # O49
-  0.1101000000000000    0.9492999999999999    0.1562999999999999 # O50
-  0.3945999999999998    0.5546000000000000    0.3585999999999998 # O51
-  0.4379000000000000    0.9596999999999999    0.2095999999999999 # O52
-  0.3809999999999998    0.8026999999999997    0.3310999999999999 # O53
-  0.3250999999999999    0.8291999999999997    0.1006999999999999 # O54
-  0.6733999999999998    0.6845000000000000    0.0880000000000001 # O55
-  0.6220000000000002    0.6980999999999999    0.3221999999999999 # O56
-  0.4991000000000001    0.6071999999999999    0.1637999999999999 # O57
-  0.5202000000000002    0.7948000000000001    0.1512999999999999 # O58
-  0.6100999999999999    0.9492999999999999    0.3437000000000001 # O59
-  0.8946000000000001    0.5546000000000000    0.1414000000000002 # O60
-  0.9378999999999997    0.9596999999999999    0.2904000000000001 # O61
-  0.8809999999999997    0.8026999999999997    0.1689000000000001 # O62
-  0.8250999999999998    0.8291999999999997    0.3993000000000001 # O63
-  0.3265999999999999    0.3155000000000001    0.9120000000000000 # O64
-  0.3779999999999999    0.3018999999999998    0.6778000000000001 # O65
-  0.5008999999999999    0.3928000000000003    0.8362000000000002 # O66
-  0.4797999999999999    0.2052000000000001    0.8487000000000000 # O67
-  0.3898999999999997    0.0506999999999999    0.6562999999999999 # O68
-  0.1054000000000000    0.4454000000000001    0.8585999999999997 # O69
-  0.0620999999999999    0.0403000000000002    0.7095999999999999 # O70
-  0.1190000000000000    0.1972999999999999    0.8310999999999999 # O71
-  0.1748999999999999    0.1708000000000001    0.6006999999999999 # O72
-  0.2576000000000001    0.4279000000000001    0.5055000000000001 # N1
-  0.7423999999999999    0.5720999999999999    0.4944999999999999 # N2
-  0.2424000000000001    0.5720999999999999    0.0055000000000001 # N3
-  0.7575999999999999    0.4279000000000001    0.9944999999999999 # N4
-  0.7575999999999999    0.0720999999999999    0.4944999999999999 # N5
-  0.2424000000000001    0.9278999999999998    0.5055000000000001 # N6
-  0.7423999999999999    0.9278999999999998    0.9944999999999999 # N7
-  0.2576000000000001    0.0720999999999999    0.0055000000000001 # N8
-  0.1649000000000000    0.1800000000000000    0.4157000000000001 # Li1
-  0.3346000000000001    0.3240999999999997    0.0944999999999998 # Li2
-  0.8351000000000000    0.8200000000000001    0.5843000000000000 # Li3
-  0.6653999999999999    0.6758999999999999    0.9054999999999994 # Li4
-  0.3351000000000002    0.8200000000000001    0.9157000000000002 # Li5
-  0.1654000000000001    0.6758999999999999    0.5944999999999998 # Li6
-  0.6649000000000003    0.1800000000000000    0.0843000000000000 # Li7
-  0.8346000000000000    0.3241000000000002    0.4055000000000001 # Li8
-  0.6649000000000003    0.3200000000000000    0.5843000000000000 # Li9
-  0.8346000000000000    0.1758999999999999    0.9054999999999994 # Li10
-  0.3350999999999999    0.6799999999999996    0.4157000000000001 # Li11
-  0.1654000000000001    0.8240999999999997    0.0944999999999998 # Li12
-  0.8351000000000000    0.6799999999999996    0.0843000000000000 # Li13
-  0.6653999999999999    0.8240999999999997    0.4055000000000001 # Li14
-  0.1649000000000000    0.3200000000000000    0.9157000000000002 # Li15
-  0.3346000000000001    0.1758999999999999    0.5944999999999998 # Li16
diff --git a/test/functional/python/data/orthorhombic/POSCAR-061-2 b/test/functional/python/data/orthorhombic/POSCAR-061-2
deleted file mode 100644
index fddc0ff82..000000000
--- a/test/functional/python/data/orthorhombic/POSCAR-061-2
+++ /dev/null
@@ -1,23 +0,0 @@
-$cell vectors
-1.0
-  5.9929971800431678    0.0000000000000000    0.0000000000000000
-  0.0000000000000000    7.8189963208338913    0.0000000000000000
-  0.0000000000000000    0.0000000000000000    8.0109962304898694
- 8 8
-Direct
-  0.5460000000000004    0.6310000000000000    0.6500000000000001 # Cd1
-  0.4539999999999996    0.3689999999999997    0.3499999999999998 # Cd2
-  0.9539999999999998    0.3689999999999997    0.1499999999999998 # Cd3
-  0.0460000000000000    0.6310000000000000    0.8500000000000003 # Cd4
-  0.0460000000000000    0.8689999999999998    0.3499999999999998 # Cd5
-  0.9539999999999998    0.1310000000000002    0.6500000000000001 # Cd6
-  0.4539999999999996    0.1310000000000002    0.8500000000000003 # Cd7
-  0.5460000000000004    0.8689999999999998    0.1499999999999998 # Cd8
-  0.1409999999999998    0.0570000000000000    0.0980000000000004 # As1
-  0.8590000000000001    0.9429999999999999    0.9020000000000002 # As2
-  0.3589999999999998    0.9429999999999999    0.5980000000000001 # As3
-  0.6410000000000002    0.0570000000000000    0.4019999999999999 # As4
-  0.6410000000000002    0.4429999999999999    0.9020000000000002 # As5
-  0.3589999999999998    0.5569999999999998    0.0979999999999998 # As6
-  0.8590000000000001    0.5569999999999998    0.4019999999999999 # As7
-  0.1409999999999998    0.4429999999999999    0.5980000000000001 # As8
diff --git a/test/functional/python/data/orthorhombic/POSCAR-062 b/test/functional/python/data/orthorhombic/POSCAR-062
deleted file mode 100644
index 075f9b994..000000000
--- a/test/functional/python/data/orthorhombic/POSCAR-062
+++ /dev/null
@@ -1,27 +0,0 @@
-$cell vectors
-1.0
-  7.4899964756421369    0.0000000000000000    0.0000000000000000
-  0.0000000000000000    6.8979967542028611    0.0000000000000000
-  0.0000000000000000    0.0000000000000000   10.9419948513319412
- 4 4 12
-Direct
-  0.2552999999999999    0.2499999999999998    0.5865000000000002 # Ba1
-  0.2447000000000002    0.7500000000000002    0.0865000000000002 # Ba2
-  0.7446999999999995    0.7500000000000002    0.4134999999999999 # Ba3
-  0.7552999999999999    0.2500000000000006    0.9134999999999998 # Ba4
-  0.5196999999999996    0.2499999999999998    0.2440999999999998 # Te1
-  1.0196999999999996    0.2499999999999998    0.2559000000000002 # Te2
- -0.0197000000000003    0.7500000000000002    0.7441000000000003 # Te3
-  0.4802999999999998    0.7500000000000002    0.7558999999999997 # Te4
-  0.3705999999999997    0.2499999999999998    0.0548000000000002 # S1
-  0.3779999999999999    0.5143000000000004    0.3407999999999999 # S2
-  0.1220000000000001    0.4857000000000003    0.8407999999999998 # S3
-  0.8780000000000000    0.5143000000000004    0.1592000000000001 # S4
-  0.8705999999999997    0.2499999999999998    0.4451999999999999 # S5
-  0.8780000000000000   -0.0143000000000001    0.1592000000000001 # S6
-  0.1294000000000004    0.7500000000000002    0.5548000000000002 # S7
-  0.1220000000000001    1.0143000000000002    0.8407999999999998 # S8
-  0.6293999999999997    0.7500000000000002    0.9451999999999999 # S9
-  0.6220000000000002    1.0143000000000002    0.6592000000000001 # S10
-  0.3779999999999999   -0.0143000000000001    0.3407999999999999 # S11
-  0.6220000000000002    0.4857000000000003    0.6592000000000001 # S12
diff --git a/test/functional/python/data/orthorhombic/POSCAR-062-2 b/test/functional/python/data/orthorhombic/POSCAR-062-2
deleted file mode 100644
index ea4cbb0fc..000000000
--- a/test/functional/python/data/orthorhombic/POSCAR-062-2
+++ /dev/null
@@ -1,83 +0,0 @@
-$cell vectors
-1.0
-  9.4949955322058841    0.0000000000000000    0.0000000000000000
-  0.0000000000000000   10.1499952240010227    0.0000000000000000
-  0.0000000000000000    0.0000000000000000    9.3749955886708989
- 4 16 48 8
-Direct
-  0.5135999999999998    0.3057999999999998    0.2499999999999998 # Cd1
-  0.4864000000000001    0.6942000000000002    0.7499999999999994 # Cd2
-  0.0135999999999998    0.1941999999999998    0.2499999999999998 # Cd3
-  0.9863999999999999    0.8058000000000000    0.7499999999999994 # Cd4
-  0.2260000000000003    0.4870000000000002    0.2499999999999998 # P1
-  0.2939999999999999    0.1100000000000001    0.4680000000000000 # P2
-  0.3039999999999999    0.8980000000000004    0.2499999999999998 # P3
-  0.7739999999999998    0.5130000000000002    0.7499999999999994 # P4
-  0.7060000000000002    0.8899999999999999    0.5319999999999998 # P5
-  0.6959999999999996    0.1020000000000000    0.7499999999999994 # P6
-  0.7060000000000002    0.8900000000000002    0.9679999999999999 # P7
-  0.2939999999999999    0.1100000000000001    0.0320000000000002 # P8
-  0.7259999999999996    0.0130000000000001    0.2499999999999998 # P9
-  0.7939999999999999    0.3900000000000001    0.0320000000000002 # P10
-  0.8040000000000000    0.6020000000000003    0.2499999999999998 # P11
-  0.2740000000000003    0.9870000000000000    0.7499999999999994 # P12
-  0.2060000000000002    0.6100000000000004    0.9679999999999999 # P13
-  0.1960000000000001    0.3980000000000002    0.7499999999999994 # P14
-  0.2060000000000002    0.6100000000000004    0.5319999999999998 # P15
-  0.7939999999999999    0.3900000000000001    0.4680000000000000 # P16
-  0.1429999999999998    0.3540000000000000    0.2499999999999998 # O1
-  0.3910000000000000    0.4940000000000001    0.2499999999999998 # O2
-  0.1659999999999999    0.5760000000000002    0.3750000000000001 # O3
-  0.8499999999999996    0.5059999999999999    0.3820000000000000 # O4
-  0.1459999999999998    0.1210000000000003    0.4490000000000001 # O5
-  0.3850000000000001    0.2290000000000000    0.4389999999999998 # O6
-  0.1550000000000002    0.8840000000000001    0.2499999999999998 # O7
-  0.3920000000000002    0.7780000000000004    0.2499999999999998 # O8
-  0.8569999999999998    0.6460000000000004    0.7499999999999994 # O9
-  0.6090000000000001    0.5059999999999999    0.7499999999999994 # O10
-  0.8339999999999997    0.4240000000000003    0.6249999999999998 # O11
-  0.1499999999999999    0.4940000000000001    0.6179999999999999 # O12
-  0.8539999999999998    0.8790000000000002    0.5509999999999997 # O13
-  0.6149999999999999    0.7710000000000000    0.5609999999999996 # O14
-  0.8449999999999999    0.1160000000000003    0.7499999999999994 # O15
-  0.6079999999999999    0.2220000000000001    0.7499999999999994 # O16
-  0.8339999999999997    0.4240000000000003    0.8749999999999996 # O17
-  0.1499999999999999    0.4940000000000001    0.8819999999999996 # O18
-  0.8539999999999998    0.8790000000000002    0.9489999999999997 # O19
-  0.6149999999999999    0.7710000000000000    0.9390000000000001 # O20
-  0.1659999999999999    0.5760000000000002    0.1250000000000002 # O21
-  0.8499999999999996    0.5059999999999999    0.1179999999999998 # O22
-  0.1459999999999998    0.1209999999999998    0.0510000000000001 # O23
-  0.3850000000000001    0.2290000000000000    0.0609999999999999 # O24
-  0.6429999999999998    0.1460000000000002    0.2499999999999998 # O25
-  0.8910000000000000    0.0060000000000002    0.2499999999999998 # O26
-  0.6659999999999999    0.9240000000000000    0.1250000000000002 # O27
-  0.3500000000000001    0.9940000000000002    0.1179999999999998 # O28
-  0.6459999999999997    0.3790000000000000    0.0510000000000001 # O29
-  0.8849999999999996    0.2710000000000002    0.0609999999999999 # O30
-  0.6549999999999997    0.6160000000000000    0.2499999999999998 # O31
-  0.8919999999999996    0.7219999999999999    0.2499999999999998 # O32
-  0.3570000000000003    0.8540000000000004    0.7499999999999994 # O33
-  0.1090000000000000    0.9940000000000002    0.7499999999999994 # O34
-  0.3340000000000001    0.0759999999999999    0.8749999999999996 # O35
-  0.6499999999999999    0.0060000000000002    0.8819999999999996 # O36
-  0.3540000000000003    0.6210000000000000    0.9489999999999997 # O37
-  0.1149999999999999    0.7290000000000001    0.9390000000000001 # O38
-  0.3449999999999998    0.3839999999999999    0.7499999999999994 # O39
-  0.1079999999999998    0.2780000000000001    0.7499999999999994 # O40
-  0.3340000000000001    0.0759999999999999    0.6249999999999998 # O41
-  0.6499999999999999    0.0060000000000002    0.6179999999999999 # O42
-  0.3540000000000003    0.6210000000000000    0.5509999999999997 # O43
-  0.1149999999999999    0.7290000000000001    0.5609999999999996 # O44
-  0.6659999999999999    0.9240000000000000    0.3750000000000001 # O45
-  0.3500000000000001    0.9940000000000002    0.3820000000000000 # O46
-  0.6459999999999997    0.3790000000000000    0.4490000000000001 # O47
-  0.8849999999999996    0.2710000000000002    0.4389999999999998 # O48
-  0.0080000000000003    0.8360000000000003    0.3860000000000000 # Li1
-  0.9919999999999998    0.1640000000000003    0.6139999999999999 # Li2
-  0.9919999999999998    0.1640000000000003    0.8859999999999996 # Li3
-  0.0080000000000003    0.8360000000000003    0.1139999999999997 # Li4
-  0.5079999999999997    0.6639999999999999    0.1139999999999997 # Li5
-  0.4919999999999998    0.3360000000000000    0.8859999999999996 # Li6
-  0.4919999999999998    0.3360000000000000    0.6139999999999999 # Li7
-  0.5079999999999997    0.6639999999999999    0.3860000000000000 # Li8
diff --git a/test/functional/python/data/orthorhombic/POSCAR-063 b/test/functional/python/data/orthorhombic/POSCAR-063
deleted file mode 100644
index adde2849d..000000000
--- a/test/functional/python/data/orthorhombic/POSCAR-063
+++ /dev/null
@@ -1,39 +0,0 @@
-$cell vectors
-1.0
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-  0.0000000000000000    7.1589966313914593    0.0000000000000000
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- 12 20
-Direct
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-  0.0000000000000000    0.3749000000000002    0.7500000000000003 # Pu5
-  0.7982000000000000    0.0000000000000000    0.0000000000000000 # Pu6
-  0.5000000000000002    0.8748999999999999    0.7500000000000003 # Pu7
-  0.2982000000000003    0.5000000000000003    0.0000000000000000 # Pu8
-  0.7982000000000000    0.0000000000000000    0.5000000000000000 # Pu9
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-  0.7018000000000002    0.5000000000000003    0.5000000000000000 # Pu12
-  0.0000000000000000    0.0254000000000002    0.2500000000000002 # Pd1
-  0.0000000000000000    0.3147000000000001    0.4509999999999998 # Pd2
-  0.2219000000000003    0.2862999999999998    0.2500000000000002 # Pd3
-  0.5000000000000002    0.5253999999999999    0.2500000000000002 # Pd4
-  0.5000000000000002    0.8147000000000004    0.4509999999999998 # Pd5
-  0.7218999999999999    0.7863000000000002    0.2500000000000002 # Pd6
-  0.5000000000000002    0.4746000000000002    0.7500000000000003 # Pd7
-  0.5000000000000002    0.1853000000000004    0.5490000000000000 # Pd8
-  0.2781000000000000    0.2136999999999998    0.7500000000000003 # Pd9
-  0.0000000000000000    0.6852999999999999    0.9509999999999998 # Pd10
-  0.5000000000000002    0.1853000000000004    0.9509999999999998 # Pd11
-  0.0000000000000000    0.3147000000000001    0.0490000000000001 # Pd12
-  0.5000000000000002    0.8147000000000004    0.0490000000000001 # Pd13
-  0.2219000000000003    0.7137000000000002    0.7500000000000003 # Pd14
-  0.7218999999999999    0.2136999999999998    0.7500000000000003 # Pd15
-  0.7781000000000002    0.2862999999999998    0.2500000000000002 # Pd16
-  0.2781000000000000    0.7863000000000002    0.2500000000000002 # Pd17
-  0.0000000000000000    0.9746000000000006    0.7500000000000003 # Pd18
-  0.0000000000000000    0.6852999999999999    0.5490000000000000 # Pd19
-  0.7781000000000002    0.7137000000000002    0.7500000000000003 # Pd20
diff --git a/test/functional/python/data/orthorhombic/POSCAR-063-2 b/test/functional/python/data/orthorhombic/POSCAR-063-2
deleted file mode 100644
index 542d50961..000000000
--- a/test/functional/python/data/orthorhombic/POSCAR-063-2
+++ /dev/null
@@ -1,43 +0,0 @@
-$cell vectors
-1.0
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-  0.0000000000000000   12.7959939789474948    0.0000000000000000
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- 8 4 24
-Direct
-  0.0000000000000000    0.0000000000000000    0.0000000000000000 # Te1
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-  0.5000000000000000    0.5000000000000000    0.0000000000000000 # Te3
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-  0.0000000000000000    0.0000000000000000    0.5000000000000000 # Te8
-  0.0000000000000000    0.2816000000000000    0.2500000000000001 # Ba1
-  0.5000000000000000    0.7816000000000000    0.2500000000000001 # Ba2
-  0.0000000000000000    0.7184000000000003    0.7500000000000000 # Ba3
-  0.5000000000000000    0.2184000000000001    0.7500000000000000 # Ba4
-  0.0000000000000000    0.9535000000000001    0.2500000000000001 # O1
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-  0.7350000000000004    0.6048999999999999    0.4563000000000000 # O3
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-  0.2650000000000005    0.3951000000000002    0.5437000000000000 # O7
-  0.5000000000000000    0.5465000000000001    0.7500000000000000 # O8
-  0.5000000000000000    0.7711000000000005    0.7500000000000000 # O9
-  0.7650000000000005    0.8951000000000003    0.5437000000000000 # O10
-  0.2650000000000005    0.3951000000000002    0.9563000000000001 # O11
-  0.7650000000000005    0.8951000000000003    0.9563000000000001 # O12
-  0.7350000000000004    0.6048999999999999    0.0437000000000000 # O13
-  0.2349999999999996    0.1048999999999999    0.0437000000000000 # O14
-  0.7350000000000004    0.3951000000000002    0.5437000000000000 # O15
-  0.2350000000000005    0.8951000000000003    0.5437000000000000 # O16
-  0.2650000000000005    0.6048999999999999    0.4563000000000000 # O17
-  0.5000000000000000    0.4535000000000000    0.2500000000000001 # O18
-  0.5000000000000000    0.2288999999999998    0.2500000000000001 # O19
-  0.7650000000000005    0.1048999999999999    0.4563000000000000 # O20
-  0.2650000000000005    0.6048999999999999    0.0437000000000000 # O21
-  0.7650000000000005    0.1048999999999999    0.0437000000000000 # O22
-  0.7350000000000004    0.3951000000000002    0.9563000000000001 # O23
-  0.2350000000000005    0.8951000000000003    0.9563000000000001 # O24
diff --git a/test/functional/python/data/orthorhombic/POSCAR-063-3 b/test/functional/python/data/orthorhombic/POSCAR-063-3
deleted file mode 100644
index 656f619bd..000000000
--- a/test/functional/python/data/orthorhombic/POSCAR-063-3
+++ /dev/null
@@ -1,63 +0,0 @@
-$cell vectors
-1.0
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- 4 8 8 36
-Direct
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-  0.6770000000000000    0.0000000000000000    0.4999999999999998 # Ca3
-  0.1770000000000001    0.5000000000000000    0.4999999999999998 # Ca4
-  0.2499999999999997    0.2500000000000000    0.2499999999999999 # Al1
-  0.7499999999999997    0.7500000000000000    0.2499999999999999 # Al2
-  0.7500000000000003    0.7500000000000000    0.7500000000000002 # Al3
-  0.2500000000000003    0.2500000000000000    0.7500000000000002 # Al4
-  0.2500000000000003    0.7500000000000000    0.7500000000000002 # Al5
-  0.7500000000000003    0.2500000000000000    0.7500000000000002 # Al6
-  0.7499999999999997    0.2500000000000000    0.2499999999999999 # Al7
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-  0.4800000000000000    0.5000000000000000    0.1150000000000000 # Si2
-  0.0200000000000001    0.0000000000000000    0.6150000000000003 # Si3
-  0.5200000000000001    0.5000000000000000    0.6150000000000003 # Si4
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-  0.0200000000000001    0.0000000000000000    0.3850000000000003 # Si7
-  0.5200000000000001    0.5000000000000000    0.3850000000000003 # Si8
-  0.0270000000000003    0.0000000000000000    0.0000000000000000 # O1
-  0.3950000000000002    0.2500000000000000    0.1360000000000000 # O2
-  0.8949999999999996    0.2500000000000000    0.1360000000000000 # O3
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-  0.6350000000000001    0.0000000000000000    0.1919999999999999 # O5
-  0.5270000000000001    0.5000000000000000    0.0000000000000000 # O6
-  0.8949999999999996    0.7500000000000000    0.1360000000000000 # O7
-  0.3950000000000002    0.7500000000000000    0.1360000000000000 # O8
-  0.6350000000000001    0.5000000000000000    0.1919999999999999 # O9
-  0.1350000000000002    0.5000000000000000    0.1919999999999999 # O10
-  0.9729999999999998    0.0000000000000000    0.4999999999999998 # O11
-  0.6049999999999996    0.7500000000000000    0.6359999999999997 # O12
-  0.1050000000000003    0.7500000000000000    0.6359999999999997 # O13
-  0.8649999999999998    0.0000000000000000    0.6919999999999997 # O14
-  0.3649999999999998    0.0000000000000000    0.6919999999999997 # O15
-  0.4729999999999996    0.5000000000000000    0.4999999999999998 # O16
-  0.1050000000000003    0.2500000000000000    0.6359999999999997 # O17
-  0.6049999999999996    0.2500000000000000    0.6359999999999997 # O18
-  0.3649999999999998    0.5000000000000000    0.6919999999999997 # O19
-  0.8649999999999998    0.5000000000000000    0.6919999999999997 # O20
-  0.3950000000000002    0.7500000000000000    0.8639999999999999 # O21
-  0.8950000000000001    0.7500000000000000    0.8639999999999999 # O22
-  0.1350000000000002    0.0000000000000000    0.8079999999999997 # O23
-  0.6350000000000001    0.0000000000000000    0.8079999999999997 # O24
-  0.8950000000000001    0.2500000000000000    0.8639999999999999 # O25
-  0.3950000000000002    0.2500000000000000    0.8639999999999999 # O26
-  0.6350000000000001    0.5000000000000000    0.8079999999999997 # O27
-  0.1350000000000002    0.5000000000000000    0.8079999999999997 # O28
-  0.6049999999999996    0.2500000000000000    0.3640000000000001 # O29
-  0.1049999999999998    0.2500000000000000    0.3640000000000001 # O30
-  0.8649999999999998    0.0000000000000000    0.3079999999999999 # O31
-  0.3649999999999998    0.0000000000000000    0.3079999999999999 # O32
-  0.1049999999999998    0.7500000000000000    0.3640000000000001 # O33
-  0.6049999999999996    0.7500000000000000    0.3640000000000001 # O34
-  0.3649999999999998    0.5000000000000000    0.3079999999999999 # O35
-  0.8649999999999998    0.5000000000000000    0.3079999999999999 # O36
diff --git a/test/functional/python/data/orthorhombic/POSCAR-064 b/test/functional/python/data/orthorhombic/POSCAR-064
deleted file mode 100644
index a515ea617..000000000
--- a/test/functional/python/data/orthorhombic/POSCAR-064
+++ /dev/null
@@ -1,35 +0,0 @@
-$cell vectors
-1.0
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-  0.0000000000000000    5.3699974731906908    0.0000000000000000
-  0.0000000000000000    0.0000000000000000   13.1499938123757083
- 8 4 16
-Direct
-  0.0069999999999996    0.0000000000000000    0.3620000000000002 # La1
-  0.0070000000000006    0.5000000000000000    0.8620000000000002 # La2
-  0.9930000000000001    0.0000000000000000    0.6379999999999999 # La3
-  0.9930000000000001    0.5000000000000000    0.1379999999999999 # La4
-  0.4930000000000003    0.0000000000000000    0.8620000000000002 # La5
-  0.4930000000000003    0.5000000000000000    0.3620000000000002 # La6
-  0.5069999999999996    0.0000000000000000    0.1379999999999999 # La7
-  0.5069999999999996    0.5000000000000000    0.6379999999999999 # La8
-  0.0000000000000000    0.0000000000000000    0.0000000000000000 # Cu1
-  0.0000000000000000    0.5000000000000000    0.5000000000000000 # Cu2
-  0.5000000000000000    0.0000000000000000    0.5000000000000000 # Cu3
-  0.5000000000000000    0.5000000000000000    0.0000000000000000 # Cu4
-  0.2499999999999995    0.2499999999999995    0.0070000000000000 # O1
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-  0.9689999999999996    0.5000000000000000    0.6870000000000001 # O4
-  0.7500000000000003    0.7500000000000006    0.9930000000000002 # O5
-  0.0310000000000002    0.0000000000000000    0.8130000000000002 # O6
-  0.7499999999999993    0.2500000000000004    0.4930000000000000 # O7
-  0.0310000000000002    0.5000000000000000    0.3130000000000001 # O8
-  0.5310000000000001    0.0000000000000000    0.6870000000000001 # O9
-  0.5310000000000001    0.5000000000000000    0.1870000000000000 # O10
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-  0.7500000000000003    0.2500000000000004    0.9930000000000002 # O14
-  0.2500000000000004    0.2500000000000004    0.5070000000000001 # O15
-  0.2500000000000004    0.7499999999999996    0.0070000000000000 # O16
diff --git a/test/functional/python/data/orthorhombic/POSCAR-064-2 b/test/functional/python/data/orthorhombic/POSCAR-064-2
deleted file mode 100644
index 8c3bc6267..000000000
--- a/test/functional/python/data/orthorhombic/POSCAR-064-2
+++ /dev/null
@@ -1,35 +0,0 @@
-$cell vectors
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- 8 4 16
-Direct
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-  0.0109999999999998    0.5000000000000004    0.8610000000000001 # Nd2
-  0.9890000000000000    0.4999999999999995    0.1390000000000002 # Nd3
-  0.5109999999999998    0.0000000000000000    0.1390000000000002 # Nd4
-  0.5109999999999998    0.5000000000000004    0.6390000000000000 # Nd5
-  0.4890000000000002    0.0000000000000000    0.8610000000000001 # Nd6
-  0.4890000000000002    0.5000000000000004    0.3609999999999999 # Nd7
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-  0.0540000000000004    0.5000000000000004    0.6760000000000002 # O4
-  0.7499999999999994    0.7500000000000003    0.0110000000000000 # O5
-  0.7499999999999994    0.2499999999999998    0.5110000000000003 # O6
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diff --git a/test/functional/python/data/orthorhombic/POSCAR-064-3 b/test/functional/python/data/orthorhombic/POSCAR-064-3
deleted file mode 100644
index 2860c76f0..000000000
--- a/test/functional/python/data/orthorhombic/POSCAR-064-3
+++ /dev/null
@@ -1,32 +0,0 @@
-$cell vectors
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-   4   8
-Direct
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diff --git a/test/functional/python/data/orthorhombic/POSCAR-065 b/test/functional/python/data/orthorhombic/POSCAR-065
deleted file mode 100644
index b2f2dd09b..000000000
--- a/test/functional/python/data/orthorhombic/POSCAR-065
+++ /dev/null
@@ -1,23 +0,0 @@
-$cell vectors
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- 8 4 4
-Direct
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diff --git a/test/functional/python/data/orthorhombic/POSCAR-065-2 b/test/functional/python/data/orthorhombic/POSCAR-065-2
deleted file mode 100644
index c50686ea3..000000000
--- a/test/functional/python/data/orthorhombic/POSCAR-065-2
+++ /dev/null
@@ -1,17 +0,0 @@
-$cell vectors
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- 2 2 6
-Direct
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diff --git a/test/functional/python/data/orthorhombic/POSCAR-065-3 b/test/functional/python/data/orthorhombic/POSCAR-065-3
deleted file mode 100644
index 0d4f505ad..000000000
--- a/test/functional/python/data/orthorhombic/POSCAR-065-3
+++ /dev/null
@@ -1,12 +0,0 @@
-$cell vectors
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-Direct
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diff --git a/test/functional/python/data/orthorhombic/POSCAR-066 b/test/functional/python/data/orthorhombic/POSCAR-066
deleted file mode 100644
index 0bef2176a..000000000
--- a/test/functional/python/data/orthorhombic/POSCAR-066
+++ /dev/null
@@ -1,43 +0,0 @@
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-Direct
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diff --git a/test/functional/python/data/orthorhombic/POSCAR-066-2 b/test/functional/python/data/orthorhombic/POSCAR-066-2
deleted file mode 100644
index 72336b7c6..000000000
--- a/test/functional/python/data/orthorhombic/POSCAR-066-2
+++ /dev/null
@@ -1,55 +0,0 @@
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diff --git a/test/functional/python/data/orthorhombic/POSCAR-067 b/test/functional/python/data/orthorhombic/POSCAR-067
deleted file mode 100644
index 9048f37ba..000000000
--- a/test/functional/python/data/orthorhombic/POSCAR-067
+++ /dev/null
@@ -1,55 +0,0 @@
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diff --git a/test/functional/python/data/orthorhombic/POSCAR-067-2 b/test/functional/python/data/orthorhombic/POSCAR-067-2
deleted file mode 100644
index 09fbb2d38..000000000
--- a/test/functional/python/data/orthorhombic/POSCAR-067-2
+++ /dev/null
@@ -1,75 +0,0 @@
-$cell vectors
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diff --git a/test/functional/python/data/orthorhombic/POSCAR-067-3 b/test/functional/python/data/orthorhombic/POSCAR-067-3
deleted file mode 100644
index 66786e236..000000000
--- a/test/functional/python/data/orthorhombic/POSCAR-067-3
+++ /dev/null
@@ -1,27 +0,0 @@
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-Direct
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diff --git a/test/functional/python/data/orthorhombic/POSCAR-068 b/test/functional/python/data/orthorhombic/POSCAR-068
deleted file mode 100644
index a99db2818..000000000
--- a/test/functional/python/data/orthorhombic/POSCAR-068
+++ /dev/null
@@ -1,115 +0,0 @@
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-  0.8819999999999999    0.0417000000000001    0.4045000000000002 # Rh37
-  0.8470000000000001    0.1244999999999999    0.1330000000000003 # Rh38
-  0.6469000000000003    0.2064999999999999    0.3728000000000003 # Rh39
-  0.3819999999999999    0.5416999999999997    0.4045000000000002 # Rh40
-  0.3470000000000001    0.6244999999999999    0.1330000000000003 # Rh41
-  0.1469000000000003    0.7064999999999998    0.3728000000000003 # Rh42
-  0.1180000000000001    0.9582999999999998    0.5955000000000000 # Rh43
-  0.1530000000000006    0.8754999999999998    0.8669999999999999 # Rh44
-  0.3531000000000005    0.7934999999999999    0.6271999999999999 # Rh45
-  0.6179999999999999    0.4582999999999999    0.5955000000000000 # Rh46
-  0.6530000000000006    0.3754999999999997    0.8669999999999999 # Rh47
-  0.8530999999999997    0.2935000000000000    0.6271999999999999 # Rh48
-  0.1300000000000003    0.1470000000000001    0.0699999999999998 # B1
-  0.1900000000000003    0.0230000000000001    0.4000000000000004 # B2
-  0.3600000000000003    0.3180000000000001    0.0900000000000002 # B3
-  0.6300000000000001    0.6469999999999998    0.0699999999999998 # B4
-  0.6900000000000004    0.5230000000000001    0.4000000000000004 # B5
-  0.8600000000000003    0.8179999999999999    0.0900000000000002 # B6
-  0.8700000000000003    0.8529999999999999    0.9300000000000005 # B7
-  0.8100000000000004    0.9770000000000000    0.5999999999999996 # B8
-  0.6400000000000005    0.6819999999999997    0.9100000000000000 # B9
-  0.3700000000000005    0.3529999999999999    0.9300000000000005 # B10
-  0.3100000000000004    0.4769999999999999    0.5999999999999996 # B11
-  0.1400000000000003    0.1820000000000001    0.9100000000000000 # B12
-  0.8700000000000003    0.3529999999999999    0.0699999999999998 # B13
-  0.8100000000000004    0.4769999999999999    0.4000000000000004 # B14
-  0.6400000000000005    0.1819999999999999    0.0900000000000002 # B15
-  0.3700000000000005    0.8529999999999999    0.0699999999999998 # B16
-  0.3100000000000004    0.9770000000000000    0.4000000000000004 # B17
-  0.1400000000000003    0.6819999999999997    0.0900000000000002 # B18
-  0.1300000000000003    0.6469999999999998    0.9300000000000005 # B19
-  0.1900000000000003    0.5230000000000001    0.5999999999999996 # B20
-  0.3600000000000003    0.8179999999999999    0.9100000000000000 # B21
-  0.6300000000000001    0.1470000000000001    0.9300000000000005 # B22
-  0.6900000000000004    0.0230000000000001    0.5999999999999996 # B23
-  0.8600000000000003    0.3179999999999999    0.9100000000000000 # B24
-  0.1300000000000003    0.3529999999999999    0.4299999999999999 # B25
-  0.1900000000000003    0.4769999999999999    0.1000000000000001 # B26
-  0.3600000000000003    0.1819999999999999    0.4100000000000002 # B27
-  0.6300000000000001    0.8529999999999999    0.4299999999999999 # B28
-  0.6900000000000004    0.9770000000000000    0.1000000000000001 # B29
-  0.8600000000000003    0.6819999999999997    0.4100000000000002 # B30
-  0.8700000000000003    0.6469999999999998    0.5700000000000002 # B31
-  0.8100000000000004    0.5230000000000001    0.9000000000000001 # B32
-  0.6400000000000005    0.8179999999999999    0.5899999999999999 # B33
-  0.3699999999999998    0.1470000000000001    0.5700000000000002 # B34
-  0.3100000000000004    0.0230000000000001    0.9000000000000001 # B35
-  0.1400000000000003    0.3180000000000001    0.5899999999999999 # B36
-  0.8700000000000003    0.1470000000000001    0.4299999999999999 # B37
-  0.8100000000000004    0.0230000000000001    0.1000000000000001 # B38
-  0.6400000000000005    0.3179999999999999    0.4100000000000002 # B39
-  0.3700000000000005    0.6469999999999998    0.4299999999999999 # B40
-  0.3100000000000004    0.5230000000000001    0.1000000000000001 # B41
-  0.1400000000000003    0.8179999999999999    0.4100000000000002 # B42
-  0.1300000000000003    0.8529999999999999    0.5700000000000002 # B43
-  0.1900000000000003    0.9770000000000000    0.9000000000000001 # B44
-  0.3600000000000003    0.6819999999999997    0.5899999999999999 # B45
-  0.6300000000000001    0.3529999999999999    0.5700000000000002 # B46
-  0.6900000000000004    0.4769999999999999    0.9000000000000001 # B47
-  0.8600000000000003    0.1820000000000001    0.5899999999999999 # B48
diff --git a/test/functional/python/data/orthorhombic/POSCAR-068-2 b/test/functional/python/data/orthorhombic/POSCAR-068-2
deleted file mode 100644
index aa2cd167e..000000000
--- a/test/functional/python/data/orthorhombic/POSCAR-068-2
+++ /dev/null
@@ -1,27 +0,0 @@
-$cell vectors
-1.0
-  6.4179969800629122    0.0000000000000000    0.0000000000000000
-  0.0000000000000000   11.3659946518222270    0.0000000000000000
-  0.0000000000000000    0.0000000000000000    6.3839969960613354
- 4 16
-Direct
-  0.0000000000000000    0.2500000000000001    0.2499999999999998 # Pt1
-  0.5000000000000004    0.7500000000000001    0.2499999999999998 # Pt2
-  0.0000000000000000    0.7500000000000001    0.7500000000000001 # Pt3
-  0.5000000000000004    0.2500000000000001    0.7500000000000001 # Pt4
-  0.3338999999999998    0.1233000000000002    0.0840000000000000 # Sn1
-  0.8339000000000003    0.6233000000000004    0.0840000000000000 # Sn2
-  0.6661000000000002    0.8767000000000000    0.9159999999999998 # Sn3
-  0.1660999999999999    0.3767000000000003    0.9159999999999998 # Sn4
-  0.6661000000000002    0.3766999999999998    0.0840000000000000 # Sn5
-  0.1660999999999999    0.8767000000000000    0.0840000000000000 # Sn6
-  0.3338999999999998    0.6233000000000004    0.9159999999999998 # Sn7
-  0.8339000000000003    0.1233000000000002    0.9159999999999998 # Sn8
-  0.3338999999999998    0.3766999999999998    0.4159999999999995 # Sn9
-  0.8339000000000003    0.8767000000000000    0.4159999999999995 # Sn10
-  0.6661000000000002    0.6233000000000004    0.5839999999999995 # Sn11
-  0.1660999999999999    0.1233000000000002    0.5839999999999995 # Sn12
-  0.6661000000000002    0.1233000000000002    0.4159999999999995 # Sn13
-  0.1660999999999999    0.6233000000000004    0.4159999999999995 # Sn14
-  0.3338999999999998    0.8767000000000000    0.5839999999999995 # Sn15
-  0.8339000000000003    0.3766999999999998    0.5839999999999995 # Sn16
diff --git a/test/functional/python/data/orthorhombic/POSCAR-069 b/test/functional/python/data/orthorhombic/POSCAR-069
deleted file mode 100644
index eff5aa756..000000000
--- a/test/functional/python/data/orthorhombic/POSCAR-069
+++ /dev/null
@@ -1,43 +0,0 @@
-$cell vectors
-1.0
- 10.8599948899163685    0.0000000000000000    0.0000000000000000
-  0.0000000000000000   13.5999936006319153    0.0000000000000000
-  0.0000000000000000    0.0000000000000000    6.3899969932380829
- 8 12 16
-Direct
-  0.0000000000000000    0.3420000000000000    0.0000000000000000 # Cs1
-  0.0000000000000000    0.8420000000000000    0.4999999999999999 # Cs2
-  0.4999999999999997    0.3420000000000000    0.4999999999999999 # Cs3
-  0.4999999999999997    0.8420000000000000    0.0000000000000000 # Cs4
-  0.0000000000000000    0.6579999999999999    0.0000000000000000 # Cs5
-  0.0000000000000000    0.1580000000000000    0.4999999999999999 # Cs6
-  0.4999999999999997    0.6579999999999999    0.4999999999999999 # Cs7
-  0.4999999999999997    0.1580000000000000    0.0000000000000000 # Cs8
-  0.0000000000000000    0.0000000000000000    0.0000000000000000 # Pt1
-  0.2500000000000001    0.0000000000000000    0.2499999999999999 # Pt2
-  0.0000000000000000    0.5000000000000000    0.4999999999999999 # Pt3
-  0.2500000000000001    0.5000000000000000    0.7500000000000000 # Pt4
-  0.4999999999999997    0.0000000000000000    0.4999999999999999 # Pt5
-  0.7499999999999998    0.0000000000000000    0.7500000000000000 # Pt6
-  0.4999999999999997    0.5000000000000000    0.0000000000000000 # Pt7
-  0.7499999999999998    0.5000000000000000    0.2499999999999999 # Pt8
-  0.7499999999999998    0.0000000000000000    0.2499999999999999 # Pt9
-  0.7499999999999998    0.5000000000000000    0.7500000000000000 # Pt10
-  0.2500000000000001    0.0000000000000000    0.7500000000000000 # Pt11
-  0.2500000000000001    0.5000000000000000    0.2499999999999999 # Pt12
-  0.1649999999999998    0.1160000000000000    0.0000000000000000 # S1
-  0.1649999999999998    0.6160000000000001    0.4999999999999999 # S2
-  0.6650000000000000    0.1160000000000000    0.4999999999999999 # S3
-  0.6650000000000000    0.6160000000000001    0.0000000000000000 # S4
-  0.8349999999999997    0.8839999999999999    0.0000000000000000 # S5
-  0.8349999999999997    0.3840000000000000    0.4999999999999999 # S6
-  0.3349999999999998    0.8839999999999999    0.4999999999999999 # S7
-  0.3349999999999998    0.3840000000000000    0.0000000000000000 # S8
-  0.1649999999999998    0.8839999999999999    0.0000000000000000 # S9
-  0.1649999999999998    0.3840000000000000    0.4999999999999999 # S10
-  0.6650000000000000    0.8839999999999999    0.4999999999999999 # S11
-  0.6650000000000000    0.3840000000000000    0.0000000000000000 # S12
-  0.8349999999999997    0.1160000000000000    0.0000000000000000 # S13
-  0.8349999999999997    0.6160000000000001    0.4999999999999999 # S14
-  0.3349999999999998    0.1160000000000000    0.4999999999999999 # S15
-  0.3349999999999998    0.6160000000000001    0.0000000000000000 # S16
diff --git a/test/functional/python/data/orthorhombic/POSCAR-069-2 b/test/functional/python/data/orthorhombic/POSCAR-069-2
deleted file mode 100644
index 6813d28d9..000000000
--- a/test/functional/python/data/orthorhombic/POSCAR-069-2
+++ /dev/null
@@ -1,19 +0,0 @@
-$cell vectors
-1.0
- 12.4266941527185750    0.0000000000000000    0.0000000000000000
-  0.0000000000000000   11.2607947013232241    0.0000000000000000
-  0.0000000000000000    0.0000000000000000    2.7382087115578151
- 4 8
-Direct
-  0.2500000000000001    0.2499999999999998    0.2499999999999995 # Cu1
-  0.7500000000000000    0.7499999999999998    0.2499999999999995 # Cu2
-  0.2500000000000001    0.7499999999999998    0.7500000000000004 # Cu3
-  0.7500000000000000    0.2500000000000002    0.7500000000000004 # Cu4
-  0.2500000000000001    0.6346999999999999    0.2499999999999995 # O1
-  0.2500000000000001    0.1347000000000000    0.7500000000000004 # O2
-  0.7500000000000000    0.6346999999999999    0.7500000000000004 # O3
-  0.7500000000000000    0.1347000000000000    0.2499999999999995 # O4
-  0.7500000000000000    0.8653000000000002    0.7500000000000004 # O5
-  0.2500000000000001    0.3653000000000001    0.7500000000000004 # O6
-  0.2500000000000001    0.8653000000000002    0.2499999999999995 # O7
-  0.7500000000000000    0.3653000000000001    0.2499999999999995 # O8
diff --git a/test/functional/python/data/orthorhombic/POSCAR-070 b/test/functional/python/data/orthorhombic/POSCAR-070
deleted file mode 100644
index c1e9b2229..000000000
--- a/test/functional/python/data/orthorhombic/POSCAR-070
+++ /dev/null
@@ -1,55 +0,0 @@
-$cell vectors
-1.0
-  8.3559960681529581    0.0000000000000000    0.0000000000000000
-  0.0000000000000000   10.1859952070615201    0.0000000000000000
-  0.0000000000000000    0.0000000000000000    7.0389966878564731
- 16 16 16
-Direct
-  0.3257999999999998    0.1249999999999998    0.1250000000000000 # In1
-  0.3258000000000005    0.6249999999999999    0.6250000000000000 # In2
-  0.8258000000000006    0.1249999999999998    0.6250000000000000 # In3
-  0.8258000000000006    0.6249999999999999    0.1250000000000000 # In4
-  0.6742000000000004    0.8749999999999999    0.8749999999999998 # In5
-  0.6742000000000004    0.3749999999999998    0.3749999999999999 # In6
-  0.1742000000000003    0.8749999999999999    0.3749999999999999 # In7
-  0.1742000000000003    0.3749999999999998    0.8749999999999998 # In8
-  0.9242000000000004    0.1249999999999998    0.1250000000000000 # In9
-  0.9242000000000004    0.6249999999999999    0.6250000000000000 # In10
-  0.4242000000000002    0.1249999999999998    0.6250000000000000 # In11
-  0.4242000000000002    0.6249999999999999    0.1250000000000000 # In12
-  0.0758000000000004    0.8749999999999999    0.8749999999999998 # In13
-  0.0757999999999998    0.3749999999999998    0.3749999999999999 # In14
-  0.5758000000000005    0.8749999999999999    0.3749999999999999 # In15
-  0.5758000000000000    0.3749999999999998    0.8749999999999998 # In16
-  0.1250000000000004    0.2617999999999998    0.1250000000000000 # O1
-  0.1250000000000004    0.7617999999999999    0.6250000000000000 # O2
-  0.6250000000000004    0.2617999999999998    0.6250000000000000 # O3
-  0.6250000000000004    0.7617999999999999    0.1250000000000000 # O4
-  0.8750000000000006    0.7382000000000000    0.8749999999999998 # O5
-  0.8750000000000006    0.2381999999999999    0.3749999999999999 # O6
-  0.3750000000000004    0.7382000000000000    0.3749999999999999 # O7
-  0.3750000000000004    0.2381999999999999    0.8749999999999998 # O8
-  0.1250000000000004    0.9882000000000001    0.1250000000000000 # O9
-  0.1250000000000004    0.4882000000000000    0.6250000000000000 # O10
-  0.6250000000000004    0.9882000000000001    0.6250000000000000 # O11
-  0.6250000000000004    0.4882000000000000    0.1250000000000000 # O12
-  0.8750000000000006    0.0118000000000002    0.8749999999999998 # O13
-  0.8750000000000006    0.5117999999999998    0.3749999999999999 # O14
-  0.3750000000000004    0.0118000000000002    0.3749999999999999 # O15
-  0.3750000000000004    0.5117999999999998    0.8749999999999998 # O16
-  0.5000000000000000    0.5000000000000002    0.5000000000000000 # F1
-  0.5000000000000000    0.0000000000000000    0.0000000000000000 # F2
-  0.0000000000000000    0.5000000000000002    0.0000000000000000 # F3
-  0.0000000000000000    0.0000000000000000    0.5000000000000000 # F4
-  0.7500000000000001    0.7499999999999997    0.5000000000000000 # F5
-  0.7500000000000001    0.2500000000000001    0.0000000000000000 # F6
-  0.2500000000000001    0.7499999999999997    0.0000000000000000 # F7
-  0.2500000000000001    0.2500000000000001    0.5000000000000000 # F8
-  0.5000000000000000    0.7500000000000002    0.7499999999999999 # F9
-  0.5000000000000000    0.2500000000000001    0.2500000000000000 # F10
-  0.0000000000000000    0.7499999999999997    0.2500000000000000 # F11
-  0.0000000000000000    0.2500000000000001    0.7499999999999999 # F12
-  0.7500000000000001    0.5000000000000002    0.7499999999999999 # F13
-  0.7500000000000001    0.0000000000000000    0.2500000000000000 # F14
-  0.2500000000000001    0.5000000000000002    0.2500000000000000 # F15
-  0.2500000000000001    0.0000000000000000    0.7499999999999999 # F16
diff --git a/test/functional/python/data/orthorhombic/POSCAR-070-2 b/test/functional/python/data/orthorhombic/POSCAR-070-2
deleted file mode 100644
index b1f71385d..000000000
--- a/test/functional/python/data/orthorhombic/POSCAR-070-2
+++ /dev/null
@@ -1,47 +0,0 @@
-$cell vectors
-1.0
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-  0.0000000000000000    9.6029954813873726    0.0000000000000000
-  0.0000000000000000    0.0000000000000000    7.4619964888173005
- 16 8 16
-Direct
-  0.0000000000000000    0.0000000000000000    0.0000000000000000 # Cu1
-  0.0000000000000000    0.5000000000000000    0.5000000000000000 # Cu2
-  0.5000000000000000    0.0000000000000000    0.5000000000000000 # Cu3
-  0.5000000000000000    0.5000000000000000    0.0000000000000000 # Cu4
-  0.2499999999999997    0.2499999999999999    0.0000000000000000 # Cu5
-  0.2500000000000003    0.7500000000000000    0.5000000000000000 # Cu6
-  0.7499999999999998    0.2499999999999999    0.5000000000000000 # Cu7
-  0.7499999999999998    0.7500000000000000    0.0000000000000000 # Cu8
-  0.0000000000000000    0.2499999999999999    0.2500000000000000 # Cu9
-  0.0000000000000000    0.7500000000000000    0.7500000000000001 # Cu10
-  0.5000000000000000    0.2499999999999999    0.7500000000000001 # Cu11
-  0.5000000000000000    0.7500000000000000    0.2500000000000000 # Cu12
-  0.2499999999999997    0.0000000000000000    0.2500000000000000 # Cu13
-  0.2500000000000003    0.5000000000000000    0.7500000000000001 # Cu14
-  0.7499999999999998    0.0000000000000000    0.7500000000000001 # Cu15
-  0.7499999999999998    0.5000000000000000    0.2500000000000000 # Cu16
-  0.1249999999999998    0.1250000000000002    0.1250000000000000 # O1
-  0.1249999999999998    0.6250000000000002    0.6250000000000001 # O2
-  0.6249999999999998    0.1250000000000002    0.6250000000000001 # O3
-  0.6249999999999998    0.6250000000000002    0.1250000000000000 # O4
-  0.8749999999999993    0.8750000000000002    0.8750000000000001 # O5
-  0.8749999999999993    0.3750000000000003    0.3750000000000001 # O6
-  0.3750000000000001    0.8750000000000002    0.3750000000000001 # O7
-  0.3750000000000001    0.3750000000000003    0.8750000000000001 # O8
-  0.8239999999999997    0.1250000000000002    0.1250000000000000 # Cl1
-  0.8239999999999997    0.6250000000000002    0.6250000000000001 # Cl2
-  0.3240000000000000    0.1250000000000002    0.6250000000000001 # Cl3
-  0.3240000000000000    0.6250000000000002    0.1250000000000000 # Cl4
-  0.1760000000000001    0.8750000000000002    0.8750000000000001 # Cl5
-  0.1760000000000001    0.3750000000000003    0.3750000000000001 # Cl6
-  0.6760000000000000    0.8750000000000002    0.3750000000000001 # Cl7
-  0.6760000000000000    0.3750000000000003    0.8750000000000001 # Cl8
-  0.4259999999999998    0.1250000000000002    0.1250000000000000 # Cl9
-  0.4259999999999998    0.6250000000000002    0.6250000000000001 # Cl10
-  0.9259999999999997    0.1250000000000002    0.6250000000000001 # Cl11
-  0.9259999999999997    0.6250000000000002    0.1250000000000000 # Cl12
-  0.5740000000000001    0.8750000000000002    0.8750000000000001 # Cl13
-  0.5739999999999996    0.3750000000000003    0.3750000000000001 # Cl14
-  0.0739999999999996    0.8750000000000002    0.3750000000000001 # Cl15
-  0.0739999999999996    0.3750000000000003    0.8750000000000001 # Cl16
diff --git a/test/functional/python/data/orthorhombic/POSCAR-071 b/test/functional/python/data/orthorhombic/POSCAR-071
deleted file mode 100644
index d4e4b7cca..000000000
--- a/test/functional/python/data/orthorhombic/POSCAR-071
+++ /dev/null
@@ -1,29 +0,0 @@
-$cell vectors
-1.0
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-  0.0000000000000000   15.7069926092004017    0.0000000000000000
-  0.0000000000000000    0.0000000000000000    2.8749986471924052
- 4 6 12
-Direct
-  0.0000000000000000    0.1514000000000001    0.5000000000000000 # W1
-  0.5000000000000000    0.6514000000000001    0.0000000000000000 # W2
-  0.0000000000000000    0.8486000000000002    0.5000000000000000 # W3
-  0.5000000000000000    0.3486000000000000    0.0000000000000000 # W4
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-  0.0000000000000000    0.4055000000000000    0.5000000000000000 # Ir2
-  0.5000000000000000    0.5000000000000002    0.5000000000000000 # Ir3
-  0.5000000000000000    0.9055000000000001    0.0000000000000000 # Ir4
-  0.0000000000000000    0.5945000000000000    0.5000000000000000 # Ir5
-  0.5000000000000000    0.0944999999999998    0.0000000000000000 # Ir6
-  0.2877999999999999    0.2199999999999999    0.0000000000000000 # B1
-  0.1509999999999997    0.5000000000000002    0.0000000000000000 # B2
-  0.7878000000000009    0.7200000000000001    0.5000000000000000 # B3
-  0.6510000000000008    0.0000000000000000    0.5000000000000000 # B4
-  0.7122000000000001    0.7800000000000001    0.0000000000000000 # B5
-  0.8490000000000003    0.5000000000000002    0.0000000000000000 # B6
-  0.2122000000000000    0.2800000000000000    0.5000000000000000 # B7
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-  0.7877999999999998    0.2800000000000000    0.5000000000000000 # B10
-  0.7122000000000001    0.2199999999999999    0.0000000000000000 # B11
-  0.2122000000000000    0.7200000000000001    0.5000000000000000 # B12
diff --git a/test/functional/python/data/orthorhombic/POSCAR-071-2 b/test/functional/python/data/orthorhombic/POSCAR-071-2
deleted file mode 100644
index 0bb5f5fe6..000000000
--- a/test/functional/python/data/orthorhombic/POSCAR-071-2
+++ /dev/null
@@ -1,15 +0,0 @@
-$cell vectors
-1.0
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-  0.0000000000000000   12.6959940260016726    0.0000000000000000
-  0.0000000000000000    0.0000000000000000    3.8269981992366424
- 2 2 4
-Direct
-  0.0000000000000000    0.0000000000000000    0.0000000000000000 # V1
-  0.4999999999999992    0.4999999999999998    0.5000000000000000 # V2
-  0.4999999999999992    0.4999999999999998    0.0000000000000000 # O1
-  0.0000000000000000    0.0000000000000000    0.5000000000000000 # O2
-  0.0000000000000000    0.3649999999999999    0.5000000000000000 # Br1
-  0.4999999999999992    0.8650000000000002    0.0000000000000000 # Br2
-  0.0000000000000000    0.6349999999999998    0.5000000000000000 # Br3
-  0.4999999999999992    0.1350000000000000    0.0000000000000000 # Br4
diff --git a/test/functional/python/data/orthorhombic/POSCAR-072 b/test/functional/python/data/orthorhombic/POSCAR-072
deleted file mode 100644
index 83eb411dc..000000000
--- a/test/functional/python/data/orthorhombic/POSCAR-072
+++ /dev/null
@@ -1,51 +0,0 @@
-$cell vectors
-1.0
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-  0.0000000000000000    7.5009964704661733    0.0000000000000000
-  0.0000000000000000    0.0000000000000000    4.8579977141080768
- 24 20
-Direct
-  0.1427000000000000    0.1133000000000003    0.0000000000000000 # V1
-  0.4356000000000002    0.2458000000000003    0.0000000000000000 # V2
-  0.3104000000000001    0.0000000000000000    0.2499999999999997 # V3
-  0.6427000000000002    0.6133000000000004    0.4999999999999993 # V4
-  0.8103999999999998    0.5000000000000000    0.7500000000000001 # V5
-  0.8573000000000000    0.8867000000000005    0.0000000000000000 # V6
-  0.5643999999999998    0.7542000000000005    0.0000000000000000 # V7
-  0.6896000000000000    0.0000000000000000    0.7500000000000001 # V8
-  0.3572999999999998    0.3867000000000004    0.4999999999999993 # V9
-  0.0644000000000000    0.2541999999999998    0.4999999999999993 # V10
-  0.1896000000000001    0.5000000000000000    0.2499999999999997 # V11
-  0.1896000000000001    0.5000000000000000    0.7500000000000001 # V12
-  0.3104000000000001    0.0000000000000000    0.7500000000000001 # V13
-  0.9356000000000000    0.7458000000000002    0.4999999999999993 # V14
-  0.8103999999999998    0.5000000000000000    0.2499999999999997 # V15
-  0.1427000000000000    0.8867000000000005    0.4999999999999993 # V16
-  0.4356000000000002    0.7542000000000005    0.4999999999999993 # V17
-  0.6427000000000002    0.3866999999999997    0.0000000000000000 # V18
-  0.9356000000000000    0.2541999999999998    0.0000000000000000 # V19
-  0.8573000000000000    0.1133000000000003    0.4999999999999993 # V20
-  0.5643999999999998    0.2458000000000003    0.4999999999999993 # V21
-  0.6896000000000000    0.0000000000000000    0.2499999999999997 # V22
-  0.3572999999999998    0.6133000000000004    0.0000000000000000 # V23
-  0.0644000000000000    0.7458000000000002    0.0000000000000000 # V24
-  0.2867999999999999    0.2985000000000004    0.0000000000000000 # Si1
-  0.0641000000000002    0.4106000000000005    0.0000000000000000 # Si2
-  0.0000000000000000    0.0000000000000000    0.2499999999999997 # Si3
-  0.4999999999999998    0.5000000000000000    0.7500000000000001 # Si4
-  0.7131999999999999    0.7015000000000003    0.0000000000000000 # Si5
-  0.9358999999999998    0.5894000000000004    0.0000000000000000 # Si6
-  0.0000000000000000    0.0000000000000000    0.7500000000000001 # Si7
-  0.2131999999999999    0.2015000000000003    0.4999999999999993 # Si8
-  0.4359000000000000    0.0894000000000002    0.4999999999999993 # Si9
-  0.7867999999999997    0.7985000000000004    0.4999999999999993 # Si10
-  0.5640999999999999    0.9106000000000005    0.4999999999999993 # Si11
-  0.2867999999999999    0.7015000000000003    0.4999999999999993 # Si12
-  0.0641000000000002    0.5894000000000004    0.4999999999999993 # Si13
-  0.7867999999999997    0.2015000000000003    0.0000000000000000 # Si14
-  0.5640999999999999    0.0894000000000002    0.0000000000000000 # Si15
-  0.4999999999999998    0.5000000000000000    0.2499999999999997 # Si16
-  0.7131999999999999    0.2985000000000004    0.4999999999999993 # Si17
-  0.9358999999999998    0.4106000000000005    0.4999999999999993 # Si18
-  0.2131999999999999    0.7985000000000004    0.0000000000000000 # Si19
-  0.4359000000000000    0.9106000000000005    0.0000000000000000 # Si20
diff --git a/test/functional/python/data/orthorhombic/POSCAR-072-2 b/test/functional/python/data/orthorhombic/POSCAR-072-2
deleted file mode 100644
index f1926c176..000000000
--- a/test/functional/python/data/orthorhombic/POSCAR-072-2
+++ /dev/null
@@ -1,27 +0,0 @@
-$cell vectors
-1.0
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-  0.0000000000000000   10.4799950687222410    0.0000000000000000
-  0.0000000000000000    0.0000000000000000    5.4019974581333505
- 4 8 8
-Direct
-  0.0000000000000000    0.0000000000000000    0.2500000000000005 # Zn1
-  0.5000000000000000    0.5000000000000000    0.7500000000000004 # Zn2
-  0.0000000000000000    0.0000000000000000    0.7500000000000004 # Zn3
-  0.5000000000000000    0.5000000000000000    0.2500000000000005 # Zn4
-  0.3679999999999998    0.1530000000000001    0.0000000000000000 # K1
-  0.8679999999999997    0.6530000000000000    0.5000000000000000 # K2
-  0.6319999999999993    0.8470000000000002    0.0000000000000000 # K3
-  0.1320000000000002    0.3469999999999999    0.5000000000000000 # K4
-  0.3679999999999998    0.8470000000000002    0.5000000000000000 # K5
-  0.1320000000000002    0.6530000000000000    0.0000000000000000 # K6
-  0.8679999999999997    0.3469999999999999    0.0000000000000000 # K7
-  0.6319999999999993    0.1530000000000001    0.5000000000000000 # K8
-  0.1970000000000003    0.9079999999999999    0.0000000000000000 # O1
-  0.6969999999999993    0.4079999999999998    0.5000000000000000 # O2
-  0.8029999999999996    0.0919999999999997    0.0000000000000000 # O3
-  0.3029999999999997    0.5919999999999997    0.5000000000000000 # O4
-  0.3029999999999997    0.4079999999999998    0.0000000000000000 # O5
-  0.6969999999999993    0.5919999999999997    0.0000000000000000 # O6
-  0.1970000000000003    0.0920000000000003    0.5000000000000000 # O7
-  0.8029999999999996    0.9079999999999999    0.5000000000000000 # O8
diff --git a/test/functional/python/data/orthorhombic/POSCAR-073 b/test/functional/python/data/orthorhombic/POSCAR-073
deleted file mode 100644
index 09b23e11d..000000000
--- a/test/functional/python/data/orthorhombic/POSCAR-073
+++ /dev/null
@@ -1,103 +0,0 @@
-$cell vectors
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-  0.0000000000000000    8.3114960890920688    0.0000000000000000
-  0.0000000000000000    0.0000000000000000   20.6069903035457216
- 8 8 80
-Direct
-  0.5000000000000003    0.2500000000000000    0.1504000000000000 # I1
-  0.5000000000000003    0.7500000000000000    0.8496000000000000 # I2
-  0.0000000000000000    0.2500000000000000    0.3496000000000001 # I3
-  0.0000000000000000    0.7500000000000000    0.6504000000000000 # I4
-  0.5000000000000003    0.7500000000000000    0.3496000000000001 # I5
-  0.0000000000000000    0.2500000000000000    0.8496000000000000 # I6
-  0.5000000000000003    0.2500000000000000    0.6504000000000000 # I7
-  0.0000000000000000    0.7500000000000000    0.1504000000000000 # I8
-  0.0000000000000000    0.2500000000000000    0.0856000000000001 # Sb1
-  0.0000000000000000    0.7500000000000000    0.9144000000000002 # Sb2
-  0.5000000000000003    0.2500000000000000    0.4144000000000000 # Sb3
-  0.5000000000000003    0.7500000000000000    0.5856000000000000 # Sb4
-  0.0000000000000000    0.7500000000000000    0.4144000000000000 # Sb5
-  0.5000000000000003    0.2500000000000000    0.9144000000000002 # Sb6
-  0.0000000000000000    0.2500000000000000    0.5856000000000000 # Sb7
-  0.5000000000000003    0.7500000000000000    0.0856000000000001 # Sb8
-  0.3785999999999999    0.1313000000000001    0.2047000000000000 # F1
-  0.3490000000000001    0.4031000000000002    0.1742000000000000 # F2
-  0.0000000000000000    0.2500000000000000   -0.0039999999999999 # F3
-  0.0000000000000000    0.2500000000000000    0.1752000000000001 # F4
-  0.2237999999999998    0.2068999999999998    0.0857000000000000 # F5
-  0.0438999999999998    0.4724999999999998    0.0852999999999999 # F6
- -0.1213999999999998    0.6313000000000001    0.7047000000000001 # F7
- -0.1510000000000002    0.9031000000000002    0.6742000000000001 # F8
-  0.7238000000000002    0.7069000000000005    0.5857000000000001 # F9
-  0.5439000000000001    0.9725000000000005    0.5853000000000000 # F10
-  0.6214000000000001    0.8687000000000006    0.7953000000000001 # F11
-  0.6510000000000006    0.5969000000000004    0.8258000000000001 # F12
-  0.0000000000000000    0.7500000000000007    1.0040000000000000 # F13
-  0.0000000000000000    0.7500000000000000    0.8248000000000000 # F14
- -0.2237999999999998    0.7931000000000001    0.9143000000000002 # F15
- -0.0438999999999998    0.5275000000000001    0.9147000000000002 # F16
-  0.1213999999999998    0.3687000000000000    0.2953000000000001 # F17
-  0.1510000000000002    0.0968999999999998    0.3257999999999999 # F18
-  0.5000000000000003    0.2500000000000000    0.5040000000000000 # F19
-  0.5000000000000003    0.2500000000000000    0.3248000000000000 # F20
-  0.2761999999999998    0.2931000000000002    0.4143000000000002 # F21
-  0.4560999999999999    0.0275000000000002    0.4147000000000000 # F22
-  0.6214000000000001    0.3687000000000000    0.2047000000000000 # F23
-  0.6509999999999998    0.0968999999999998    0.1742000000000000 # F24
- -0.2237999999999998    0.2931000000000002    0.0857000000000000 # F25
- -0.0438999999999998    0.0275000000000002    0.0852999999999999 # F26
-  0.1213999999999998    0.8687000000000006    0.7047000000000001 # F27
-  0.1510000000000002    0.5969000000000004    0.6742000000000001 # F28
-  0.5000000000000003    0.7500000000000000    0.4960000000000000 # F29
-  0.5000000000000003    0.7500000000000000    0.6752000000000002 # F30
-  0.2762000000000005    0.7931000000000001    0.5857000000000001 # F31
-  0.4561000000000006    0.5275000000000001    0.5853000000000000 # F32
-  0.3786000000000005    0.6313000000000001    0.7953000000000001 # F33
-  0.3490000000000001    0.9031000000000002    0.8258000000000001 # F34
-  0.2238000000000005    0.7069000000000005    0.9143000000000002 # F35
-  0.0439000000000004    0.9725000000000005    0.9147000000000002 # F36
- -0.1213999999999998    0.1313000000000001    0.2953000000000001 # F37
- -0.1510000000000002    0.4031000000000002    0.3257999999999999 # F38
-  0.7238000000000002    0.2068999999999998    0.4143000000000002 # F39
-  0.5439000000000001    0.4725000000000004    0.4147000000000000 # F40
-  0.3785999999999999    0.8687000000000006    0.2953000000000001 # F41
-  0.3490000000000001    0.5969000000000004    0.3257999999999999 # F42
-  0.0000000000000000    0.7500000000000000    0.5040000000000000 # F43
-  0.0000000000000000    0.7500000000000000    0.3248000000000000 # F44
-  0.2238000000000005    0.7931000000000001    0.4143000000000002 # F45
-  0.0439000000000004    0.5275000000000001    0.4147000000000000 # F46
- -0.1213999999999998    0.3687000000000005    0.7953000000000001 # F47
- -0.1510000000000002    0.0969000000000004    0.8258000000000001 # F48
-  0.5000000000000003    0.2500000000000000    1.0040000000000000 # F49
-  0.5000000000000003    0.2500000000000000    0.8248000000000000 # F50
-  0.7238000000000002    0.2931000000000002    0.9143000000000002 # F51
-  0.5439000000000001    0.0275000000000002    0.9147000000000002 # F52
-  0.6214000000000001    0.1313000000000001    0.7047000000000001 # F53
-  0.6510000000000006    0.4031000000000002    0.6742000000000001 # F54
-  0.0000000000000000    0.2500000000000000    0.4960000000000000 # F55
-  0.0000000000000000    0.2500000000000000    0.6752000000000002 # F56
- -0.2237999999999998    0.2069000000000005    0.5857000000000001 # F57
- -0.0438999999999998    0.4725000000000004    0.5853000000000000 # F58
-  0.1213999999999998    0.6313000000000001    0.2047000000000000 # F59
-  0.1510000000000002    0.9031000000000002    0.1742000000000000 # F60
-  0.5000000000000003    0.7500000000000000   -0.0039999999999999 # F61
-  0.5000000000000003    0.7500000000000000    0.1752000000000001 # F62
-  0.2761999999999998    0.7069000000000005    0.0857000000000000 # F63
-  0.4560999999999999    0.9725000000000005    0.0852999999999999 # F64
-  0.1213999999999998    0.1313000000000001    0.7953000000000001 # F65
-  0.1510000000000002    0.4031000000000002    0.8258000000000001 # F66
-  0.2762000000000005    0.2069000000000005    0.9143000000000002 # F67
-  0.4561000000000006    0.4725000000000004    0.9147000000000002 # F68
-  0.6214000000000001    0.6313000000000001    0.2953000000000001 # F69
-  0.6510000000000006    0.9031000000000002    0.3257999999999999 # F70
- -0.2237999999999998    0.7069000000000005    0.4143000000000002 # F71
- -0.0438999999999998    0.9725000000000005    0.4147000000000000 # F72
- -0.1213999999999998    0.8687000000000006    0.2047000000000000 # F73
- -0.1510000000000002    0.5968999999999998    0.1742000000000000 # F74
-  0.7238000000000002    0.7931000000000001    0.0857000000000000 # F75
-  0.5439000000000001    0.5275000000000001    0.0852999999999999 # F76
-  0.3786000000000005    0.3687000000000005    0.7047000000000001 # F77
-  0.3490000000000001    0.0969000000000004    0.6742000000000001 # F78
-  0.2238000000000005    0.2931000000000002    0.5857000000000001 # F79
-  0.0439000000000004    0.0275000000000002    0.5853000000000000 # F80
diff --git a/test/functional/python/data/orthorhombic/POSCAR-073-2 b/test/functional/python/data/orthorhombic/POSCAR-073-2
deleted file mode 100644
index 42c487b9c..000000000
--- a/test/functional/python/data/orthorhombic/POSCAR-073-2
+++ /dev/null
@@ -1,55 +0,0 @@
-$cell vectors
-1.0
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- 8 8 24 8
-Direct
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-  0.3179999999999999    0.5000000000000006    0.7500000000000007 # K2
-  0.1820000000000001    0.0000000000000000    0.7500000000000007 # K3
-  0.6819999999999999    0.4999999999999995    0.2500000000000002 # K4
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-  0.8179999999999999    0.5000000000000006    0.7500000000000007 # K7
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-  0.6219999999999999    0.5000000000000006    0.7500000000000007 # C2
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diff --git a/test/functional/python/data/orthorhombic/POSCAR-074 b/test/functional/python/data/orthorhombic/POSCAR-074
deleted file mode 100644
index 49e982b1d..000000000
--- a/test/functional/python/data/orthorhombic/POSCAR-074
+++ /dev/null
@@ -1,63 +0,0 @@
-$cell vectors
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- 16 8 32
-Direct
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-  0.7267999999999998    0.5000000000000000    0.2500000000000003 # Mg4
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-  0.2444000000000003   -0.1248000000000000    0.0166999999999999 # O28
-  0.7443999999999997    0.3752000000000000    0.9832999999999992 # O29
-  0.2444000000000003   -0.1248000000000000    0.4832999999999996 # O30
-  0.2555999999999998    0.6248000000000000    0.0166999999999999 # O31
-  0.7556000000000005    1.1248000000000000    0.5166999999999995 # O32
diff --git a/test/functional/python/data/orthorhombic/POSCAR-074-2 b/test/functional/python/data/orthorhombic/POSCAR-074-2
deleted file mode 100644
index e4e22cb33..000000000
--- a/test/functional/python/data/orthorhombic/POSCAR-074-2
+++ /dev/null
@@ -1,35 +0,0 @@
-$cell vectors
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- 12 16
-Direct
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-  0.5000000000000000    0.4763000000000001    0.7445000000000002 # O15
-  0.7444999999999992    0.7500000000000004    0.4849999999999997 # O16
diff --git a/test/functional/python/data/orthorhombic/unitcell_16.yaml b/test/functional/python/data/orthorhombic/unitcell_16.yaml
new file mode 100644
index 000000000..e8450ac03
--- /dev/null
+++ b/test/functional/python/data/orthorhombic/unitcell_16.yaml
@@ -0,0 +1,25 @@
+space_group:
+  number: 16
+
+unitcell:
+  lattice:
+  - [   10.00000000000000,     0.00000000000000,     0.00000000000000]
+  - [    0.00000000000000,    11.00000000000000,     0.00000000000000]
+  - [    0.00000000000000,     0.00000000000000,    12.00000000000000]
+  points:
+  - number: 1
+    coordinates: [    0.37199720000000,     0.40875639000000,     0.06329474000000]
+  - number: 2
+    coordinates: [    0.51557400000000,     0.16376790000000,     0.56800529000000]
+  - number: 1
+    coordinates: [   -0.37199720000000,    -0.40875639000000,     0.06329474000000]
+  - number: 2
+    coordinates: [   -0.51557400000000,    -0.16376790000000,     0.56800529000000]
+  - number: 1
+    coordinates: [    0.37199720000000,    -0.40875639000000,    -0.06329474000000]
+  - number: 2
+    coordinates: [    0.51557400000000,    -0.16376790000000,    -0.56800529000000]
+  - number: 1
+    coordinates: [   -0.37199720000000,     0.40875639000000,    -0.06329474000000]
+  - number: 2
+    coordinates: [   -0.51557400000000,     0.16376790000000,    -0.56800529000000]
diff --git a/test/functional/python/data/orthorhombic/unitcell_17.yaml b/test/functional/python/data/orthorhombic/unitcell_17.yaml
new file mode 100644
index 000000000..455d0b5bc
--- /dev/null
+++ b/test/functional/python/data/orthorhombic/unitcell_17.yaml
@@ -0,0 +1,25 @@
+space_group:
+  number: 17
+
+unitcell:
+  lattice:
+  - [   10.00000000000000,     0.00000000000000,     0.00000000000000]
+  - [    0.00000000000000,    11.00000000000000,     0.00000000000000]
+  - [    0.00000000000000,     0.00000000000000,    12.00000000000000]
+  points:
+  - number: 1
+    coordinates: [    0.37199720000000,     0.40875639000000,     0.06329474000000]
+  - number: 2
+    coordinates: [    0.51557400000000,     0.16376790000000,     0.56800529000000]
+  - number: 1
+    coordinates: [   -0.37199720000000,    -0.40875639000000,     0.56329474000000]
+  - number: 2
+    coordinates: [   -0.51557400000000,    -0.16376790000000,     1.06800529000000]
+  - number: 1
+    coordinates: [    0.37199720000000,    -0.40875639000000,    -0.06329474000000]
+  - number: 2
+    coordinates: [    0.51557400000000,    -0.16376790000000,    -0.56800529000000]
+  - number: 1
+    coordinates: [   -0.37199720000000,     0.40875639000000,     0.43670526000000]
+  - number: 2
+    coordinates: [   -0.51557400000000,     0.16376790000000,    -0.06800529000000]
diff --git a/test/functional/python/data/orthorhombic/unitcell_18.yaml b/test/functional/python/data/orthorhombic/unitcell_18.yaml
new file mode 100644
index 000000000..49c45a5f8
--- /dev/null
+++ b/test/functional/python/data/orthorhombic/unitcell_18.yaml
@@ -0,0 +1,25 @@
+space_group:
+  number: 18
+
+unitcell:
+  lattice:
+  - [   10.00000000000000,     0.00000000000000,     0.00000000000000]
+  - [    0.00000000000000,    11.00000000000000,     0.00000000000000]
+  - [    0.00000000000000,     0.00000000000000,    12.00000000000000]
+  points:
+  - number: 1
+    coordinates: [    0.37199720000000,     0.40875639000000,     0.06329474000000]
+  - number: 2
+    coordinates: [    0.51557400000000,     0.16376790000000,     0.56800529000000]
+  - number: 1
+    coordinates: [   -0.37199720000000,    -0.40875639000000,     0.06329474000000]
+  - number: 2
+    coordinates: [   -0.51557400000000,    -0.16376790000000,     0.56800529000000]
+  - number: 1
+    coordinates: [    0.87199720000000,     0.09124361000000,    -0.06329474000000]
+  - number: 2
+    coordinates: [    1.01557400000000,     0.33623210000000,    -0.56800529000000]
+  - number: 1
+    coordinates: [    0.12800280000000,     0.90875639000000,    -0.06329474000000]
+  - number: 2
+    coordinates: [   -0.01557400000000,     0.66376790000000,    -0.56800529000000]
diff --git a/test/functional/python/data/orthorhombic/unitcell_19.yaml b/test/functional/python/data/orthorhombic/unitcell_19.yaml
new file mode 100644
index 000000000..572642ec3
--- /dev/null
+++ b/test/functional/python/data/orthorhombic/unitcell_19.yaml
@@ -0,0 +1,25 @@
+space_group:
+  number: 19
+
+unitcell:
+  lattice:
+  - [   10.00000000000000,     0.00000000000000,     0.00000000000000]
+  - [    0.00000000000000,    11.00000000000000,     0.00000000000000]
+  - [    0.00000000000000,     0.00000000000000,    12.00000000000000]
+  points:
+  - number: 1
+    coordinates: [    0.37199720000000,     0.40875639000000,     0.06329474000000]
+  - number: 2
+    coordinates: [    0.51557400000000,     0.16376790000000,     0.56800529000000]
+  - number: 1
+    coordinates: [    0.12800280000000,    -0.40875639000000,     0.56329474000000]
+  - number: 2
+    coordinates: [   -0.01557400000000,    -0.16376790000000,     1.06800529000000]
+  - number: 1
+    coordinates: [    0.87199720000000,     0.09124361000000,    -0.06329474000000]
+  - number: 2
+    coordinates: [    1.01557400000000,     0.33623210000000,    -0.56800529000000]
+  - number: 1
+    coordinates: [   -0.37199720000000,     0.90875639000000,     0.43670526000000]
+  - number: 2
+    coordinates: [   -0.51557400000000,     0.66376790000000,    -0.06800529000000]
diff --git a/test/functional/python/data/orthorhombic/unitcell_20.yaml b/test/functional/python/data/orthorhombic/unitcell_20.yaml
new file mode 100644
index 000000000..11aec1dc5
--- /dev/null
+++ b/test/functional/python/data/orthorhombic/unitcell_20.yaml
@@ -0,0 +1,41 @@
+space_group:
+  number: 20
+
+unitcell:
+  lattice:
+  - [   10.00000000000000,     0.00000000000000,     0.00000000000000]
+  - [    0.00000000000000,    11.00000000000000,     0.00000000000000]
+  - [    0.00000000000000,     0.00000000000000,    12.00000000000000]
+  points:
+  - number: 1
+    coordinates: [    0.37199720000000,     0.40875639000000,     0.06329474000000]
+  - number: 2
+    coordinates: [    0.51557400000000,     0.16376790000000,     0.56800529000000]
+  - number: 1
+    coordinates: [   -0.37199720000000,    -0.40875639000000,     0.56329474000000]
+  - number: 2
+    coordinates: [   -0.51557400000000,    -0.16376790000000,     1.06800529000000]
+  - number: 1
+    coordinates: [    0.37199720000000,    -0.40875639000000,    -0.06329474000000]
+  - number: 2
+    coordinates: [    0.51557400000000,    -0.16376790000000,    -0.56800529000000]
+  - number: 1
+    coordinates: [   -0.37199720000000,     0.40875639000000,     0.43670526000000]
+  - number: 2
+    coordinates: [   -0.51557400000000,     0.16376790000000,    -0.06800529000000]
+  - number: 1
+    coordinates: [    0.87199720000000,     0.90875639000000,     0.06329474000000]
+  - number: 2
+    coordinates: [    1.01557400000000,     0.66376790000000,     0.56800529000000]
+  - number: 1
+    coordinates: [    0.12800280000000,     0.09124361000000,     0.56329474000000]
+  - number: 2
+    coordinates: [   -0.01557400000000,     0.33623210000000,     1.06800529000000]
+  - number: 1
+    coordinates: [    0.87199720000000,     0.09124361000000,    -0.06329474000000]
+  - number: 2
+    coordinates: [    1.01557400000000,     0.33623210000000,    -0.56800529000000]
+  - number: 1
+    coordinates: [    0.12800280000000,     0.90875639000000,     0.43670526000000]
+  - number: 2
+    coordinates: [   -0.01557400000000,     0.66376790000000,    -0.06800529000000]
diff --git a/test/functional/python/data/orthorhombic/unitcell_21.yaml b/test/functional/python/data/orthorhombic/unitcell_21.yaml
new file mode 100644
index 000000000..4550124d2
--- /dev/null
+++ b/test/functional/python/data/orthorhombic/unitcell_21.yaml
@@ -0,0 +1,41 @@
+space_group:
+  number: 21
+
+unitcell:
+  lattice:
+  - [   10.00000000000000,     0.00000000000000,     0.00000000000000]
+  - [    0.00000000000000,    11.00000000000000,     0.00000000000000]
+  - [    0.00000000000000,     0.00000000000000,    12.00000000000000]
+  points:
+  - number: 1
+    coordinates: [    0.37199720000000,     0.40875639000000,     0.06329474000000]
+  - number: 2
+    coordinates: [    0.51557400000000,     0.16376790000000,     0.56800529000000]
+  - number: 1
+    coordinates: [   -0.37199720000000,    -0.40875639000000,     0.06329474000000]
+  - number: 2
+    coordinates: [   -0.51557400000000,    -0.16376790000000,     0.56800529000000]
+  - number: 1
+    coordinates: [    0.37199720000000,    -0.40875639000000,    -0.06329474000000]
+  - number: 2
+    coordinates: [    0.51557400000000,    -0.16376790000000,    -0.56800529000000]
+  - number: 1
+    coordinates: [   -0.37199720000000,     0.40875639000000,    -0.06329474000000]
+  - number: 2
+    coordinates: [   -0.51557400000000,     0.16376790000000,    -0.56800529000000]
+  - number: 1
+    coordinates: [    0.87199720000000,     0.90875639000000,     0.06329474000000]
+  - number: 2
+    coordinates: [    1.01557400000000,     0.66376790000000,     0.56800529000000]
+  - number: 1
+    coordinates: [    0.12800280000000,     0.09124361000000,     0.06329474000000]
+  - number: 2
+    coordinates: [   -0.01557400000000,     0.33623210000000,     0.56800529000000]
+  - number: 1
+    coordinates: [    0.87199720000000,     0.09124361000000,    -0.06329474000000]
+  - number: 2
+    coordinates: [    1.01557400000000,     0.33623210000000,    -0.56800529000000]
+  - number: 1
+    coordinates: [    0.12800280000000,     0.90875639000000,    -0.06329474000000]
+  - number: 2
+    coordinates: [   -0.01557400000000,     0.66376790000000,    -0.56800529000000]
diff --git a/test/functional/python/data/orthorhombic/unitcell_22.yaml b/test/functional/python/data/orthorhombic/unitcell_22.yaml
new file mode 100644
index 000000000..ab600d17a
--- /dev/null
+++ b/test/functional/python/data/orthorhombic/unitcell_22.yaml
@@ -0,0 +1,73 @@
+space_group:
+  number: 22
+
+unitcell:
+  lattice:
+  - [   10.00000000000000,     0.00000000000000,     0.00000000000000]
+  - [    0.00000000000000,    11.00000000000000,     0.00000000000000]
+  - [    0.00000000000000,     0.00000000000000,    12.00000000000000]
+  points:
+  - number: 1
+    coordinates: [    0.37199720000000,     0.40875639000000,     0.06329474000000]
+  - number: 2
+    coordinates: [    0.51557400000000,     0.16376790000000,     0.56800529000000]
+  - number: 1
+    coordinates: [   -0.37199720000000,    -0.40875639000000,     0.06329474000000]
+  - number: 2
+    coordinates: [   -0.51557400000000,    -0.16376790000000,     0.56800529000000]
+  - number: 1
+    coordinates: [    0.37199720000000,    -0.40875639000000,    -0.06329474000000]
+  - number: 2
+    coordinates: [    0.51557400000000,    -0.16376790000000,    -0.56800529000000]
+  - number: 1
+    coordinates: [   -0.37199720000000,     0.40875639000000,    -0.06329474000000]
+  - number: 2
+    coordinates: [   -0.51557400000000,     0.16376790000000,    -0.56800529000000]
+  - number: 1
+    coordinates: [    0.37199720000000,     0.90875639000000,     0.56329474000000]
+  - number: 2
+    coordinates: [    0.51557400000000,     0.66376790000000,     1.06800529000000]
+  - number: 1
+    coordinates: [   -0.37199720000000,     0.09124361000000,     0.56329474000000]
+  - number: 2
+    coordinates: [   -0.51557400000000,     0.33623210000000,     1.06800529000000]
+  - number: 1
+    coordinates: [    0.37199720000000,     0.09124361000000,     0.43670526000000]
+  - number: 2
+    coordinates: [    0.51557400000000,     0.33623210000000,    -0.06800529000000]
+  - number: 1
+    coordinates: [   -0.37199720000000,     0.90875639000000,     0.43670526000000]
+  - number: 2
+    coordinates: [   -0.51557400000000,     0.66376790000000,    -0.06800529000000]
+  - number: 1
+    coordinates: [    0.87199720000000,     0.40875639000000,     0.56329474000000]
+  - number: 2
+    coordinates: [    1.01557400000000,     0.16376790000000,     1.06800529000000]
+  - number: 1
+    coordinates: [    0.12800280000000,    -0.40875639000000,     0.56329474000000]
+  - number: 2
+    coordinates: [   -0.01557400000000,    -0.16376790000000,     1.06800529000000]
+  - number: 1
+    coordinates: [    0.87199720000000,    -0.40875639000000,     0.43670526000000]
+  - number: 2
+    coordinates: [    1.01557400000000,    -0.16376790000000,    -0.06800529000000]
+  - number: 1
+    coordinates: [    0.12800280000000,     0.40875639000000,     0.43670526000000]
+  - number: 2
+    coordinates: [   -0.01557400000000,     0.16376790000000,    -0.06800529000000]
+  - number: 1
+    coordinates: [    0.87199720000000,     0.90875639000000,     0.06329474000000]
+  - number: 2
+    coordinates: [    1.01557400000000,     0.66376790000000,     0.56800529000000]
+  - number: 1
+    coordinates: [    0.12800280000000,     0.09124361000000,     0.06329474000000]
+  - number: 2
+    coordinates: [   -0.01557400000000,     0.33623210000000,     0.56800529000000]
+  - number: 1
+    coordinates: [    0.87199720000000,     0.09124361000000,    -0.06329474000000]
+  - number: 2
+    coordinates: [    1.01557400000000,     0.33623210000000,    -0.56800529000000]
+  - number: 1
+    coordinates: [    0.12800280000000,     0.90875639000000,    -0.06329474000000]
+  - number: 2
+    coordinates: [   -0.01557400000000,     0.66376790000000,    -0.56800529000000]
diff --git a/test/functional/python/data/orthorhombic/unitcell_23.yaml b/test/functional/python/data/orthorhombic/unitcell_23.yaml
new file mode 100644
index 000000000..123d6e58b
--- /dev/null
+++ b/test/functional/python/data/orthorhombic/unitcell_23.yaml
@@ -0,0 +1,41 @@
+space_group:
+  number: 23
+
+unitcell:
+  lattice:
+  - [   10.00000000000000,     0.00000000000000,     0.00000000000000]
+  - [    0.00000000000000,    11.00000000000000,     0.00000000000000]
+  - [    0.00000000000000,     0.00000000000000,    12.00000000000000]
+  points:
+  - number: 1
+    coordinates: [    0.37199720000000,     0.40875639000000,     0.06329474000000]
+  - number: 2
+    coordinates: [    0.51557400000000,     0.16376790000000,     0.56800529000000]
+  - number: 1
+    coordinates: [   -0.37199720000000,    -0.40875639000000,     0.06329474000000]
+  - number: 2
+    coordinates: [   -0.51557400000000,    -0.16376790000000,     0.56800529000000]
+  - number: 1
+    coordinates: [    0.37199720000000,    -0.40875639000000,    -0.06329474000000]
+  - number: 2
+    coordinates: [    0.51557400000000,    -0.16376790000000,    -0.56800529000000]
+  - number: 1
+    coordinates: [   -0.37199720000000,     0.40875639000000,    -0.06329474000000]
+  - number: 2
+    coordinates: [   -0.51557400000000,     0.16376790000000,    -0.56800529000000]
+  - number: 1
+    coordinates: [    0.87199720000000,     0.90875639000000,     0.56329474000000]
+  - number: 2
+    coordinates: [    1.01557400000000,     0.66376790000000,     1.06800529000000]
+  - number: 1
+    coordinates: [    0.12800280000000,     0.09124361000000,     0.56329474000000]
+  - number: 2
+    coordinates: [   -0.01557400000000,     0.33623210000000,     1.06800529000000]
+  - number: 1
+    coordinates: [    0.87199720000000,     0.09124361000000,     0.43670526000000]
+  - number: 2
+    coordinates: [    1.01557400000000,     0.33623210000000,    -0.06800529000000]
+  - number: 1
+    coordinates: [    0.12800280000000,     0.90875639000000,     0.43670526000000]
+  - number: 2
+    coordinates: [   -0.01557400000000,     0.66376790000000,    -0.06800529000000]
diff --git a/test/functional/python/data/orthorhombic/unitcell_24.yaml b/test/functional/python/data/orthorhombic/unitcell_24.yaml
new file mode 100644
index 000000000..cbeeb49b3
--- /dev/null
+++ b/test/functional/python/data/orthorhombic/unitcell_24.yaml
@@ -0,0 +1,41 @@
+space_group:
+  number: 24
+
+unitcell:
+  lattice:
+  - [   10.00000000000000,     0.00000000000000,     0.00000000000000]
+  - [    0.00000000000000,    11.00000000000000,     0.00000000000000]
+  - [    0.00000000000000,     0.00000000000000,    12.00000000000000]
+  points:
+  - number: 1
+    coordinates: [    0.37199720000000,     0.40875639000000,     0.06329474000000]
+  - number: 2
+    coordinates: [    0.51557400000000,     0.16376790000000,     0.56800529000000]
+  - number: 1
+    coordinates: [   -0.37199720000000,     0.09124361000000,     0.06329474000000]
+  - number: 2
+    coordinates: [   -0.51557400000000,     0.33623210000000,     0.56800529000000]
+  - number: 1
+    coordinates: [    0.37199720000000,    -0.40875639000000,     0.43670526000000]
+  - number: 2
+    coordinates: [    0.51557400000000,    -0.16376790000000,    -0.06800529000000]
+  - number: 1
+    coordinates: [   -0.37199720000000,     0.90875639000000,     0.43670526000000]
+  - number: 2
+    coordinates: [   -0.51557400000000,     0.66376790000000,    -0.06800529000000]
+  - number: 1
+    coordinates: [    0.87199720000000,     0.90875639000000,     0.56329474000000]
+  - number: 2
+    coordinates: [    1.01557400000000,     0.66376790000000,     1.06800529000000]
+  - number: 1
+    coordinates: [    0.12800280000000,    -0.40875639000000,     0.56329474000000]
+  - number: 2
+    coordinates: [   -0.01557400000000,    -0.16376790000000,     1.06800529000000]
+  - number: 1
+    coordinates: [    0.87199720000000,     0.09124361000000,    -0.06329474000000]
+  - number: 2
+    coordinates: [    1.01557400000000,     0.33623210000000,    -0.56800529000000]
+  - number: 1
+    coordinates: [    0.12800280000000,     0.40875639000000,    -0.06329474000000]
+  - number: 2
+    coordinates: [   -0.01557400000000,     0.16376790000000,    -0.56800529000000]
diff --git a/test/functional/python/data/orthorhombic/unitcell_25.yaml b/test/functional/python/data/orthorhombic/unitcell_25.yaml
new file mode 100644
index 000000000..91c248f21
--- /dev/null
+++ b/test/functional/python/data/orthorhombic/unitcell_25.yaml
@@ -0,0 +1,25 @@
+space_group:
+  number: 25
+
+unitcell:
+  lattice:
+  - [   10.00000000000000,     0.00000000000000,     0.00000000000000]
+  - [    0.00000000000000,    11.00000000000000,     0.00000000000000]
+  - [    0.00000000000000,     0.00000000000000,    12.00000000000000]
+  points:
+  - number: 1
+    coordinates: [    0.37199720000000,     0.40875639000000,     0.06329474000000]
+  - number: 2
+    coordinates: [    0.51557400000000,     0.16376790000000,     0.56800529000000]
+  - number: 1
+    coordinates: [   -0.37199720000000,    -0.40875639000000,     0.06329474000000]
+  - number: 2
+    coordinates: [   -0.51557400000000,    -0.16376790000000,     0.56800529000000]
+  - number: 1
+    coordinates: [   -0.37199720000000,     0.40875639000000,     0.06329474000000]
+  - number: 2
+    coordinates: [   -0.51557400000000,     0.16376790000000,     0.56800529000000]
+  - number: 1
+    coordinates: [    0.37199720000000,    -0.40875639000000,     0.06329474000000]
+  - number: 2
+    coordinates: [    0.51557400000000,    -0.16376790000000,     0.56800529000000]
diff --git a/test/functional/python/data/orthorhombic/unitcell_26.yaml b/test/functional/python/data/orthorhombic/unitcell_26.yaml
new file mode 100644
index 000000000..2ea708f0f
--- /dev/null
+++ b/test/functional/python/data/orthorhombic/unitcell_26.yaml
@@ -0,0 +1,25 @@
+space_group:
+  number: 26
+
+unitcell:
+  lattice:
+  - [   10.00000000000000,     0.00000000000000,     0.00000000000000]
+  - [    0.00000000000000,    11.00000000000000,     0.00000000000000]
+  - [    0.00000000000000,     0.00000000000000,    12.00000000000000]
+  points:
+  - number: 1
+    coordinates: [    0.37199720000000,     0.40875639000000,     0.06329474000000]
+  - number: 2
+    coordinates: [    0.51557400000000,     0.16376790000000,     0.56800529000000]
+  - number: 1
+    coordinates: [   -0.37199720000000,    -0.40875639000000,     0.56329474000000]
+  - number: 2
+    coordinates: [   -0.51557400000000,    -0.16376790000000,     1.06800529000000]
+  - number: 1
+    coordinates: [   -0.37199720000000,     0.40875639000000,     0.06329474000000]
+  - number: 2
+    coordinates: [   -0.51557400000000,     0.16376790000000,     0.56800529000000]
+  - number: 1
+    coordinates: [    0.37199720000000,    -0.40875639000000,     0.56329474000000]
+  - number: 2
+    coordinates: [    0.51557400000000,    -0.16376790000000,     1.06800529000000]
diff --git a/test/functional/python/data/orthorhombic/unitcell_27.yaml b/test/functional/python/data/orthorhombic/unitcell_27.yaml
new file mode 100644
index 000000000..7304a4a43
--- /dev/null
+++ b/test/functional/python/data/orthorhombic/unitcell_27.yaml
@@ -0,0 +1,25 @@
+space_group:
+  number: 27
+
+unitcell:
+  lattice:
+  - [   10.00000000000000,     0.00000000000000,     0.00000000000000]
+  - [    0.00000000000000,    11.00000000000000,     0.00000000000000]
+  - [    0.00000000000000,     0.00000000000000,    12.00000000000000]
+  points:
+  - number: 1
+    coordinates: [    0.37199720000000,     0.40875639000000,     0.06329474000000]
+  - number: 2
+    coordinates: [    0.51557400000000,     0.16376790000000,     0.56800529000000]
+  - number: 1
+    coordinates: [   -0.37199720000000,    -0.40875639000000,     0.06329474000000]
+  - number: 2
+    coordinates: [   -0.51557400000000,    -0.16376790000000,     0.56800529000000]
+  - number: 1
+    coordinates: [   -0.37199720000000,     0.40875639000000,     0.56329474000000]
+  - number: 2
+    coordinates: [   -0.51557400000000,     0.16376790000000,     1.06800529000000]
+  - number: 1
+    coordinates: [    0.37199720000000,    -0.40875639000000,     0.56329474000000]
+  - number: 2
+    coordinates: [    0.51557400000000,    -0.16376790000000,     1.06800529000000]
diff --git a/test/functional/python/data/orthorhombic/unitcell_28.yaml b/test/functional/python/data/orthorhombic/unitcell_28.yaml
new file mode 100644
index 000000000..21eb71a35
--- /dev/null
+++ b/test/functional/python/data/orthorhombic/unitcell_28.yaml
@@ -0,0 +1,25 @@
+space_group:
+  number: 28
+
+unitcell:
+  lattice:
+  - [   10.00000000000000,     0.00000000000000,     0.00000000000000]
+  - [    0.00000000000000,    11.00000000000000,     0.00000000000000]
+  - [    0.00000000000000,     0.00000000000000,    12.00000000000000]
+  points:
+  - number: 1
+    coordinates: [    0.37199720000000,     0.40875639000000,     0.06329474000000]
+  - number: 2
+    coordinates: [    0.51557400000000,     0.16376790000000,     0.56800529000000]
+  - number: 1
+    coordinates: [   -0.37199720000000,    -0.40875639000000,     0.06329474000000]
+  - number: 2
+    coordinates: [   -0.51557400000000,    -0.16376790000000,     0.56800529000000]
+  - number: 1
+    coordinates: [    0.12800280000000,     0.40875639000000,     0.06329474000000]
+  - number: 2
+    coordinates: [   -0.01557400000000,     0.16376790000000,     0.56800529000000]
+  - number: 1
+    coordinates: [    0.87199720000000,    -0.40875639000000,     0.06329474000000]
+  - number: 2
+    coordinates: [    1.01557400000000,    -0.16376790000000,     0.56800529000000]
diff --git a/test/functional/python/data/orthorhombic/unitcell_29.yaml b/test/functional/python/data/orthorhombic/unitcell_29.yaml
new file mode 100644
index 000000000..d6356da0c
--- /dev/null
+++ b/test/functional/python/data/orthorhombic/unitcell_29.yaml
@@ -0,0 +1,25 @@
+space_group:
+  number: 29
+
+unitcell:
+  lattice:
+  - [   10.00000000000000,     0.00000000000000,     0.00000000000000]
+  - [    0.00000000000000,    11.00000000000000,     0.00000000000000]
+  - [    0.00000000000000,     0.00000000000000,    12.00000000000000]
+  points:
+  - number: 1
+    coordinates: [    0.37199720000000,     0.40875639000000,     0.06329474000000]
+  - number: 2
+    coordinates: [    0.51557400000000,     0.16376790000000,     0.56800529000000]
+  - number: 1
+    coordinates: [   -0.37199720000000,    -0.40875639000000,     0.56329474000000]
+  - number: 2
+    coordinates: [   -0.51557400000000,    -0.16376790000000,     1.06800529000000]
+  - number: 1
+    coordinates: [    0.12800280000000,     0.40875639000000,     0.56329474000000]
+  - number: 2
+    coordinates: [   -0.01557400000000,     0.16376790000000,     1.06800529000000]
+  - number: 1
+    coordinates: [    0.87199720000000,    -0.40875639000000,     0.06329474000000]
+  - number: 2
+    coordinates: [    1.01557400000000,    -0.16376790000000,     0.56800529000000]
diff --git a/test/functional/python/data/orthorhombic/unitcell_30.yaml b/test/functional/python/data/orthorhombic/unitcell_30.yaml
new file mode 100644
index 000000000..02d69d1e3
--- /dev/null
+++ b/test/functional/python/data/orthorhombic/unitcell_30.yaml
@@ -0,0 +1,25 @@
+space_group:
+  number: 30
+
+unitcell:
+  lattice:
+  - [   10.00000000000000,     0.00000000000000,     0.00000000000000]
+  - [    0.00000000000000,    11.00000000000000,     0.00000000000000]
+  - [    0.00000000000000,     0.00000000000000,    12.00000000000000]
+  points:
+  - number: 1
+    coordinates: [    0.37199720000000,     0.40875639000000,     0.06329474000000]
+  - number: 2
+    coordinates: [    0.51557400000000,     0.16376790000000,     0.56800529000000]
+  - number: 1
+    coordinates: [   -0.37199720000000,    -0.40875639000000,     0.06329474000000]
+  - number: 2
+    coordinates: [   -0.51557400000000,    -0.16376790000000,     0.56800529000000]
+  - number: 1
+    coordinates: [   -0.37199720000000,     0.90875639000000,     0.56329474000000]
+  - number: 2
+    coordinates: [   -0.51557400000000,     0.66376790000000,     1.06800529000000]
+  - number: 1
+    coordinates: [    0.37199720000000,     0.09124361000000,     0.56329474000000]
+  - number: 2
+    coordinates: [    0.51557400000000,     0.33623210000000,     1.06800529000000]
diff --git a/test/functional/python/data/orthorhombic/unitcell_31.yaml b/test/functional/python/data/orthorhombic/unitcell_31.yaml
new file mode 100644
index 000000000..1f4e3952f
--- /dev/null
+++ b/test/functional/python/data/orthorhombic/unitcell_31.yaml
@@ -0,0 +1,25 @@
+space_group:
+  number: 31
+
+unitcell:
+  lattice:
+  - [   10.00000000000000,     0.00000000000000,     0.00000000000000]
+  - [    0.00000000000000,    11.00000000000000,     0.00000000000000]
+  - [    0.00000000000000,     0.00000000000000,    12.00000000000000]
+  points:
+  - number: 1
+    coordinates: [    0.37199720000000,     0.40875639000000,     0.06329474000000]
+  - number: 2
+    coordinates: [    0.51557400000000,     0.16376790000000,     0.56800529000000]
+  - number: 1
+    coordinates: [    0.12800280000000,    -0.40875639000000,     0.56329474000000]
+  - number: 2
+    coordinates: [   -0.01557400000000,    -0.16376790000000,     1.06800529000000]
+  - number: 1
+    coordinates: [   -0.37199720000000,     0.40875639000000,     0.06329474000000]
+  - number: 2
+    coordinates: [   -0.51557400000000,     0.16376790000000,     0.56800529000000]
+  - number: 1
+    coordinates: [    0.87199720000000,    -0.40875639000000,     0.56329474000000]
+  - number: 2
+    coordinates: [    1.01557400000000,    -0.16376790000000,     1.06800529000000]
diff --git a/test/functional/python/data/orthorhombic/unitcell_32.yaml b/test/functional/python/data/orthorhombic/unitcell_32.yaml
new file mode 100644
index 000000000..21017e83f
--- /dev/null
+++ b/test/functional/python/data/orthorhombic/unitcell_32.yaml
@@ -0,0 +1,25 @@
+space_group:
+  number: 32
+
+unitcell:
+  lattice:
+  - [   10.00000000000000,     0.00000000000000,     0.00000000000000]
+  - [    0.00000000000000,    11.00000000000000,     0.00000000000000]
+  - [    0.00000000000000,     0.00000000000000,    12.00000000000000]
+  points:
+  - number: 1
+    coordinates: [    0.37199720000000,     0.40875639000000,     0.06329474000000]
+  - number: 2
+    coordinates: [    0.51557400000000,     0.16376790000000,     0.56800529000000]
+  - number: 1
+    coordinates: [   -0.37199720000000,    -0.40875639000000,     0.06329474000000]
+  - number: 2
+    coordinates: [   -0.51557400000000,    -0.16376790000000,     0.56800529000000]
+  - number: 1
+    coordinates: [    0.12800280000000,     0.90875639000000,     0.06329474000000]
+  - number: 2
+    coordinates: [   -0.01557400000000,     0.66376790000000,     0.56800529000000]
+  - number: 1
+    coordinates: [    0.87199720000000,     0.09124361000000,     0.06329474000000]
+  - number: 2
+    coordinates: [    1.01557400000000,     0.33623210000000,     0.56800529000000]
diff --git a/test/functional/python/data/orthorhombic/unitcell_33.yaml b/test/functional/python/data/orthorhombic/unitcell_33.yaml
new file mode 100644
index 000000000..94c1d2836
--- /dev/null
+++ b/test/functional/python/data/orthorhombic/unitcell_33.yaml
@@ -0,0 +1,25 @@
+space_group:
+  number: 33
+
+unitcell:
+  lattice:
+  - [   10.00000000000000,     0.00000000000000,     0.00000000000000]
+  - [    0.00000000000000,    11.00000000000000,     0.00000000000000]
+  - [    0.00000000000000,     0.00000000000000,    12.00000000000000]
+  points:
+  - number: 1
+    coordinates: [    0.37199720000000,     0.40875639000000,     0.06329474000000]
+  - number: 2
+    coordinates: [    0.51557400000000,     0.16376790000000,     0.56800529000000]
+  - number: 1
+    coordinates: [   -0.37199720000000,    -0.40875639000000,     0.56329474000000]
+  - number: 2
+    coordinates: [   -0.51557400000000,    -0.16376790000000,     1.06800529000000]
+  - number: 1
+    coordinates: [    0.12800280000000,     0.90875639000000,     0.56329474000000]
+  - number: 2
+    coordinates: [   -0.01557400000000,     0.66376790000000,     1.06800529000000]
+  - number: 1
+    coordinates: [    0.87199720000000,     0.09124361000000,     0.06329474000000]
+  - number: 2
+    coordinates: [    1.01557400000000,     0.33623210000000,     0.56800529000000]
diff --git a/test/functional/python/data/orthorhombic/unitcell_34.yaml b/test/functional/python/data/orthorhombic/unitcell_34.yaml
new file mode 100644
index 000000000..b946691a8
--- /dev/null
+++ b/test/functional/python/data/orthorhombic/unitcell_34.yaml
@@ -0,0 +1,25 @@
+space_group:
+  number: 34
+
+unitcell:
+  lattice:
+  - [   10.00000000000000,     0.00000000000000,     0.00000000000000]
+  - [    0.00000000000000,    11.00000000000000,     0.00000000000000]
+  - [    0.00000000000000,     0.00000000000000,    12.00000000000000]
+  points:
+  - number: 1
+    coordinates: [    0.37199720000000,     0.40875639000000,     0.06329474000000]
+  - number: 2
+    coordinates: [    0.51557400000000,     0.16376790000000,     0.56800529000000]
+  - number: 1
+    coordinates: [   -0.37199720000000,    -0.40875639000000,     0.06329474000000]
+  - number: 2
+    coordinates: [   -0.51557400000000,    -0.16376790000000,     0.56800529000000]
+  - number: 1
+    coordinates: [    0.12800280000000,     0.90875639000000,     0.56329474000000]
+  - number: 2
+    coordinates: [   -0.01557400000000,     0.66376790000000,     1.06800529000000]
+  - number: 1
+    coordinates: [    0.87199720000000,     0.09124361000000,     0.56329474000000]
+  - number: 2
+    coordinates: [    1.01557400000000,     0.33623210000000,     1.06800529000000]
diff --git a/test/functional/python/data/orthorhombic/unitcell_35.yaml b/test/functional/python/data/orthorhombic/unitcell_35.yaml
new file mode 100644
index 000000000..4bd5a85d8
--- /dev/null
+++ b/test/functional/python/data/orthorhombic/unitcell_35.yaml
@@ -0,0 +1,41 @@
+space_group:
+  number: 35
+
+unitcell:
+  lattice:
+  - [   10.00000000000000,     0.00000000000000,     0.00000000000000]
+  - [    0.00000000000000,    11.00000000000000,     0.00000000000000]
+  - [    0.00000000000000,     0.00000000000000,    12.00000000000000]
+  points:
+  - number: 1
+    coordinates: [    0.37199720000000,     0.40875639000000,     0.06329474000000]
+  - number: 2
+    coordinates: [    0.51557400000000,     0.16376790000000,     0.56800529000000]
+  - number: 1
+    coordinates: [   -0.37199720000000,    -0.40875639000000,     0.06329474000000]
+  - number: 2
+    coordinates: [   -0.51557400000000,    -0.16376790000000,     0.56800529000000]
+  - number: 1
+    coordinates: [   -0.37199720000000,     0.40875639000000,     0.06329474000000]
+  - number: 2
+    coordinates: [   -0.51557400000000,     0.16376790000000,     0.56800529000000]
+  - number: 1
+    coordinates: [    0.37199720000000,    -0.40875639000000,     0.06329474000000]
+  - number: 2
+    coordinates: [    0.51557400000000,    -0.16376790000000,     0.56800529000000]
+  - number: 1
+    coordinates: [    0.87199720000000,     0.90875639000000,     0.06329474000000]
+  - number: 2
+    coordinates: [    1.01557400000000,     0.66376790000000,     0.56800529000000]
+  - number: 1
+    coordinates: [    0.12800280000000,     0.09124361000000,     0.06329474000000]
+  - number: 2
+    coordinates: [   -0.01557400000000,     0.33623210000000,     0.56800529000000]
+  - number: 1
+    coordinates: [    0.12800280000000,     0.90875639000000,     0.06329474000000]
+  - number: 2
+    coordinates: [   -0.01557400000000,     0.66376790000000,     0.56800529000000]
+  - number: 1
+    coordinates: [    0.87199720000000,     0.09124361000000,     0.06329474000000]
+  - number: 2
+    coordinates: [    1.01557400000000,     0.33623210000000,     0.56800529000000]
diff --git a/test/functional/python/data/orthorhombic/unitcell_36.yaml b/test/functional/python/data/orthorhombic/unitcell_36.yaml
new file mode 100644
index 000000000..b77ff98cd
--- /dev/null
+++ b/test/functional/python/data/orthorhombic/unitcell_36.yaml
@@ -0,0 +1,41 @@
+space_group:
+  number: 36
+
+unitcell:
+  lattice:
+  - [   10.00000000000000,     0.00000000000000,     0.00000000000000]
+  - [    0.00000000000000,    11.00000000000000,     0.00000000000000]
+  - [    0.00000000000000,     0.00000000000000,    12.00000000000000]
+  points:
+  - number: 1
+    coordinates: [    0.37199720000000,     0.40875639000000,     0.06329474000000]
+  - number: 2
+    coordinates: [    0.51557400000000,     0.16376790000000,     0.56800529000000]
+  - number: 1
+    coordinates: [   -0.37199720000000,    -0.40875639000000,     0.56329474000000]
+  - number: 2
+    coordinates: [   -0.51557400000000,    -0.16376790000000,     1.06800529000000]
+  - number: 1
+    coordinates: [   -0.37199720000000,     0.40875639000000,     0.06329474000000]
+  - number: 2
+    coordinates: [   -0.51557400000000,     0.16376790000000,     0.56800529000000]
+  - number: 1
+    coordinates: [    0.37199720000000,    -0.40875639000000,     0.56329474000000]
+  - number: 2
+    coordinates: [    0.51557400000000,    -0.16376790000000,     1.06800529000000]
+  - number: 1
+    coordinates: [    0.87199720000000,     0.90875639000000,     0.06329474000000]
+  - number: 2
+    coordinates: [    1.01557400000000,     0.66376790000000,     0.56800529000000]
+  - number: 1
+    coordinates: [    0.12800280000000,     0.09124361000000,     0.56329474000000]
+  - number: 2
+    coordinates: [   -0.01557400000000,     0.33623210000000,     1.06800529000000]
+  - number: 1
+    coordinates: [    0.12800280000000,     0.90875639000000,     0.06329474000000]
+  - number: 2
+    coordinates: [   -0.01557400000000,     0.66376790000000,     0.56800529000000]
+  - number: 1
+    coordinates: [    0.87199720000000,     0.09124361000000,     0.56329474000000]
+  - number: 2
+    coordinates: [    1.01557400000000,     0.33623210000000,     1.06800529000000]
diff --git a/test/functional/python/data/orthorhombic/unitcell_37.yaml b/test/functional/python/data/orthorhombic/unitcell_37.yaml
new file mode 100644
index 000000000..1178ab28d
--- /dev/null
+++ b/test/functional/python/data/orthorhombic/unitcell_37.yaml
@@ -0,0 +1,41 @@
+space_group:
+  number: 37
+
+unitcell:
+  lattice:
+  - [   10.00000000000000,     0.00000000000000,     0.00000000000000]
+  - [    0.00000000000000,    11.00000000000000,     0.00000000000000]
+  - [    0.00000000000000,     0.00000000000000,    12.00000000000000]
+  points:
+  - number: 1
+    coordinates: [    0.37199720000000,     0.40875639000000,     0.06329474000000]
+  - number: 2
+    coordinates: [    0.51557400000000,     0.16376790000000,     0.56800529000000]
+  - number: 1
+    coordinates: [   -0.37199720000000,    -0.40875639000000,     0.06329474000000]
+  - number: 2
+    coordinates: [   -0.51557400000000,    -0.16376790000000,     0.56800529000000]
+  - number: 1
+    coordinates: [   -0.37199720000000,     0.40875639000000,     0.56329474000000]
+  - number: 2
+    coordinates: [   -0.51557400000000,     0.16376790000000,     1.06800529000000]
+  - number: 1
+    coordinates: [    0.37199720000000,    -0.40875639000000,     0.56329474000000]
+  - number: 2
+    coordinates: [    0.51557400000000,    -0.16376790000000,     1.06800529000000]
+  - number: 1
+    coordinates: [    0.87199720000000,     0.90875639000000,     0.06329474000000]
+  - number: 2
+    coordinates: [    1.01557400000000,     0.66376790000000,     0.56800529000000]
+  - number: 1
+    coordinates: [    0.12800280000000,     0.09124361000000,     0.06329474000000]
+  - number: 2
+    coordinates: [   -0.01557400000000,     0.33623210000000,     0.56800529000000]
+  - number: 1
+    coordinates: [    0.12800280000000,     0.90875639000000,     0.56329474000000]
+  - number: 2
+    coordinates: [   -0.01557400000000,     0.66376790000000,     1.06800529000000]
+  - number: 1
+    coordinates: [    0.87199720000000,     0.09124361000000,     0.56329474000000]
+  - number: 2
+    coordinates: [    1.01557400000000,     0.33623210000000,     1.06800529000000]
diff --git a/test/functional/python/data/orthorhombic/unitcell_38.yaml b/test/functional/python/data/orthorhombic/unitcell_38.yaml
new file mode 100644
index 000000000..8d19ec735
--- /dev/null
+++ b/test/functional/python/data/orthorhombic/unitcell_38.yaml
@@ -0,0 +1,41 @@
+space_group:
+  number: 38
+
+unitcell:
+  lattice:
+  - [   10.00000000000000,     0.00000000000000,     0.00000000000000]
+  - [    0.00000000000000,    11.00000000000000,     0.00000000000000]
+  - [    0.00000000000000,     0.00000000000000,    12.00000000000000]
+  points:
+  - number: 1
+    coordinates: [    0.37199720000000,     0.40875639000000,     0.06329474000000]
+  - number: 2
+    coordinates: [    0.51557400000000,     0.16376790000000,     0.56800529000000]
+  - number: 1
+    coordinates: [   -0.37199720000000,    -0.40875639000000,     0.06329474000000]
+  - number: 2
+    coordinates: [   -0.51557400000000,    -0.16376790000000,     0.56800529000000]
+  - number: 1
+    coordinates: [   -0.37199720000000,     0.40875639000000,     0.06329474000000]
+  - number: 2
+    coordinates: [   -0.51557400000000,     0.16376790000000,     0.56800529000000]
+  - number: 1
+    coordinates: [    0.37199720000000,    -0.40875639000000,     0.06329474000000]
+  - number: 2
+    coordinates: [    0.51557400000000,    -0.16376790000000,     0.56800529000000]
+  - number: 1
+    coordinates: [    0.37199720000000,     0.90875639000000,     0.56329474000000]
+  - number: 2
+    coordinates: [    0.51557400000000,     0.66376790000000,     1.06800529000000]
+  - number: 1
+    coordinates: [   -0.37199720000000,     0.09124361000000,     0.56329474000000]
+  - number: 2
+    coordinates: [   -0.51557400000000,     0.33623210000000,     1.06800529000000]
+  - number: 1
+    coordinates: [   -0.37199720000000,     0.90875639000000,     0.56329474000000]
+  - number: 2
+    coordinates: [   -0.51557400000000,     0.66376790000000,     1.06800529000000]
+  - number: 1
+    coordinates: [    0.37199720000000,     0.09124361000000,     0.56329474000000]
+  - number: 2
+    coordinates: [    0.51557400000000,     0.33623210000000,     1.06800529000000]
diff --git a/test/functional/python/data/orthorhombic/unitcell_39.yaml b/test/functional/python/data/orthorhombic/unitcell_39.yaml
new file mode 100644
index 000000000..023ee780b
--- /dev/null
+++ b/test/functional/python/data/orthorhombic/unitcell_39.yaml
@@ -0,0 +1,41 @@
+space_group:
+  number: 39
+
+unitcell:
+  lattice:
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+  - [    0.00000000000000,    11.00000000000000,     0.00000000000000]
+  - [    0.00000000000000,     0.00000000000000,    12.00000000000000]
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diff --git a/test/functional/python/data/orthorhombic/unitcell_40.yaml b/test/functional/python/data/orthorhombic/unitcell_40.yaml
new file mode 100644
index 000000000..372901307
--- /dev/null
+++ b/test/functional/python/data/orthorhombic/unitcell_40.yaml
@@ -0,0 +1,41 @@
+space_group:
+  number: 40
+
+unitcell:
+  lattice:
+  - [   10.00000000000000,     0.00000000000000,     0.00000000000000]
+  - [    0.00000000000000,    11.00000000000000,     0.00000000000000]
+  - [    0.00000000000000,     0.00000000000000,    12.00000000000000]
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+    coordinates: [    0.37199720000000,     0.90875639000000,     0.56329474000000]
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+    coordinates: [   -0.51557400000000,     0.33623210000000,     1.06800529000000]
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+    coordinates: [   -0.01557400000000,     0.66376790000000,     1.06800529000000]
+  - number: 1
+    coordinates: [    0.87199720000000,     0.09124361000000,     0.56329474000000]
+  - number: 2
+    coordinates: [    1.01557400000000,     0.33623210000000,     1.06800529000000]
diff --git a/test/functional/python/data/orthorhombic/unitcell_41.yaml b/test/functional/python/data/orthorhombic/unitcell_41.yaml
new file mode 100644
index 000000000..0717e6a36
--- /dev/null
+++ b/test/functional/python/data/orthorhombic/unitcell_41.yaml
@@ -0,0 +1,41 @@
+space_group:
+  number: 41
+
+unitcell:
+  lattice:
+  - [   10.00000000000000,     0.00000000000000,     0.00000000000000]
+  - [    0.00000000000000,    11.00000000000000,     0.00000000000000]
+  - [    0.00000000000000,     0.00000000000000,    12.00000000000000]
+  points:
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+    coordinates: [    0.37199720000000,     0.40875639000000,     0.06329474000000]
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+    coordinates: [    0.51557400000000,     0.16376790000000,     0.56800529000000]
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+    coordinates: [   -0.37199720000000,    -0.40875639000000,     0.06329474000000]
+  - number: 2
+    coordinates: [   -0.51557400000000,    -0.16376790000000,     0.56800529000000]
+  - number: 1
+    coordinates: [    0.12800280000000,     0.90875639000000,     0.06329474000000]
+  - number: 2
+    coordinates: [   -0.01557400000000,     0.66376790000000,     0.56800529000000]
+  - number: 1
+    coordinates: [    0.87199720000000,     0.09124361000000,     0.06329474000000]
+  - number: 2
+    coordinates: [    1.01557400000000,     0.33623210000000,     0.56800529000000]
+  - number: 1
+    coordinates: [    0.37199720000000,     0.90875639000000,     0.56329474000000]
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+    coordinates: [    0.51557400000000,     0.66376790000000,     1.06800529000000]
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+    coordinates: [   -0.37199720000000,     0.09124361000000,     0.56329474000000]
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+    coordinates: [   -0.51557400000000,     0.33623210000000,     1.06800529000000]
+  - number: 1
+    coordinates: [    0.12800280000000,     0.40875639000000,     0.56329474000000]
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+    coordinates: [   -0.01557400000000,     0.16376790000000,     1.06800529000000]
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+    coordinates: [    0.87199720000000,    -0.40875639000000,     0.56329474000000]
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+    coordinates: [    1.01557400000000,    -0.16376790000000,     1.06800529000000]
diff --git a/test/functional/python/data/orthorhombic/unitcell_42.yaml b/test/functional/python/data/orthorhombic/unitcell_42.yaml
new file mode 100644
index 000000000..0ceaabf46
--- /dev/null
+++ b/test/functional/python/data/orthorhombic/unitcell_42.yaml
@@ -0,0 +1,73 @@
+space_group:
+  number: 42
+
+unitcell:
+  lattice:
+  - [   10.00000000000000,     0.00000000000000,     0.00000000000000]
+  - [    0.00000000000000,    11.00000000000000,     0.00000000000000]
+  - [    0.00000000000000,     0.00000000000000,    12.00000000000000]
+  points:
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+    coordinates: [    0.37199720000000,     0.40875639000000,     0.06329474000000]
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+    coordinates: [    0.51557400000000,     0.16376790000000,     0.56800529000000]
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+    coordinates: [    1.01557400000000,     0.66376790000000,     0.56800529000000]
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+    coordinates: [   -0.01557400000000,     0.33623210000000,     0.56800529000000]
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+    coordinates: [   -0.01557400000000,     0.66376790000000,     0.56800529000000]
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+    coordinates: [    0.87199720000000,     0.09124361000000,     0.06329474000000]
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+    coordinates: [    1.01557400000000,     0.33623210000000,     0.56800529000000]
diff --git a/test/functional/python/data/orthorhombic/unitcell_43.yaml b/test/functional/python/data/orthorhombic/unitcell_43.yaml
new file mode 100644
index 000000000..3f410acb0
--- /dev/null
+++ b/test/functional/python/data/orthorhombic/unitcell_43.yaml
@@ -0,0 +1,73 @@
+space_group:
+  number: 43
+
+unitcell:
+  lattice:
+  - [   10.00000000000000,     0.00000000000000,     0.00000000000000]
+  - [    0.00000000000000,    11.00000000000000,     0.00000000000000]
+  - [    0.00000000000000,     0.00000000000000,    12.00000000000000]
+  points:
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+    coordinates: [    0.37199720000000,     0.40875639000000,     0.06329474000000]
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+    coordinates: [    1.01557400000000,     0.66376790000000,     0.56800529000000]
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+    coordinates: [   -0.01557400000000,     0.33623210000000,     0.56800529000000]
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+    coordinates: [    0.37800280000000,     0.65875639000000,     0.81329474000000]
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+    coordinates: [    0.23442600000000,     0.41376790000000,     1.31800529000000]
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+    coordinates: [    1.26557400000000,     0.08623210000000,     1.31800529000000]
diff --git a/test/functional/python/data/orthorhombic/unitcell_44.yaml b/test/functional/python/data/orthorhombic/unitcell_44.yaml
new file mode 100644
index 000000000..1a13a2568
--- /dev/null
+++ b/test/functional/python/data/orthorhombic/unitcell_44.yaml
@@ -0,0 +1,41 @@
+space_group:
+  number: 44
+
+unitcell:
+  lattice:
+  - [   10.00000000000000,     0.00000000000000,     0.00000000000000]
+  - [    0.00000000000000,    11.00000000000000,     0.00000000000000]
+  - [    0.00000000000000,     0.00000000000000,    12.00000000000000]
+  points:
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+    coordinates: [    0.37199720000000,     0.40875639000000,     0.06329474000000]
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+    coordinates: [   -0.01557400000000,     0.33623210000000,     1.06800529000000]
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+    coordinates: [    1.01557400000000,     0.33623210000000,     1.06800529000000]
diff --git a/test/functional/python/data/orthorhombic/unitcell_45.yaml b/test/functional/python/data/orthorhombic/unitcell_45.yaml
new file mode 100644
index 000000000..e89f41561
--- /dev/null
+++ b/test/functional/python/data/orthorhombic/unitcell_45.yaml
@@ -0,0 +1,41 @@
+space_group:
+  number: 45
+
+unitcell:
+  lattice:
+  - [   10.00000000000000,     0.00000000000000,     0.00000000000000]
+  - [    0.00000000000000,    11.00000000000000,     0.00000000000000]
+  - [    0.00000000000000,     0.00000000000000,    12.00000000000000]
+  points:
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+    coordinates: [   -0.51557400000000,     0.16376790000000,     1.06800529000000]
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+    coordinates: [    0.37199720000000,    -0.40875639000000,     0.56329474000000]
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+    coordinates: [    0.51557400000000,    -0.16376790000000,     1.06800529000000]
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+    coordinates: [    0.87199720000000,     0.90875639000000,     0.56329474000000]
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+    coordinates: [    1.01557400000000,     0.66376790000000,     1.06800529000000]
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+    coordinates: [    0.12800280000000,     0.09124361000000,     0.56329474000000]
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+    coordinates: [   -0.01557400000000,     0.33623210000000,     1.06800529000000]
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+    coordinates: [    0.12800280000000,     0.90875639000000,     0.06329474000000]
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+    coordinates: [   -0.01557400000000,     0.66376790000000,     0.56800529000000]
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+    coordinates: [    0.87199720000000,     0.09124361000000,     0.06329474000000]
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+    coordinates: [    1.01557400000000,     0.33623210000000,     0.56800529000000]
diff --git a/test/functional/python/data/orthorhombic/unitcell_46.yaml b/test/functional/python/data/orthorhombic/unitcell_46.yaml
new file mode 100644
index 000000000..6b1dd300f
--- /dev/null
+++ b/test/functional/python/data/orthorhombic/unitcell_46.yaml
@@ -0,0 +1,41 @@
+space_group:
+  number: 46
+
+unitcell:
+  lattice:
+  - [   10.00000000000000,     0.00000000000000,     0.00000000000000]
+  - [    0.00000000000000,    11.00000000000000,     0.00000000000000]
+  - [    0.00000000000000,     0.00000000000000,    12.00000000000000]
+  points:
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+    coordinates: [    0.37199720000000,     0.40875639000000,     0.06329474000000]
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+    coordinates: [    1.01557400000000,     0.66376790000000,     1.06800529000000]
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+    coordinates: [    0.51557400000000,     0.33623210000000,     1.06800529000000]
diff --git a/test/functional/python/data/orthorhombic/unitcell_47.yaml b/test/functional/python/data/orthorhombic/unitcell_47.yaml
new file mode 100644
index 000000000..c79b82948
--- /dev/null
+++ b/test/functional/python/data/orthorhombic/unitcell_47.yaml
@@ -0,0 +1,41 @@
+space_group:
+  number: 47
+
+unitcell:
+  lattice:
+  - [   10.00000000000000,     0.00000000000000,     0.00000000000000]
+  - [    0.00000000000000,    11.00000000000000,     0.00000000000000]
+  - [    0.00000000000000,     0.00000000000000,    12.00000000000000]
+  points:
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+    coordinates: [    0.37199720000000,     0.40875639000000,     0.06329474000000]
+  - number: 2
+    coordinates: [    0.51557400000000,     0.16376790000000,     0.56800529000000]
+  - number: 1
+    coordinates: [   -0.37199720000000,    -0.40875639000000,    -0.06329474000000]
+  - number: 2
+    coordinates: [   -0.51557400000000,    -0.16376790000000,    -0.56800529000000]
+  - number: 1
+    coordinates: [   -0.37199720000000,    -0.40875639000000,     0.06329474000000]
+  - number: 2
+    coordinates: [   -0.51557400000000,    -0.16376790000000,     0.56800529000000]
+  - number: 1
+    coordinates: [    0.37199720000000,     0.40875639000000,    -0.06329474000000]
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+    coordinates: [    0.51557400000000,     0.16376790000000,    -0.56800529000000]
+  - number: 1
+    coordinates: [    0.37199720000000,    -0.40875639000000,    -0.06329474000000]
+  - number: 2
+    coordinates: [    0.51557400000000,    -0.16376790000000,    -0.56800529000000]
+  - number: 1
+    coordinates: [   -0.37199720000000,     0.40875639000000,     0.06329474000000]
+  - number: 2
+    coordinates: [   -0.51557400000000,     0.16376790000000,     0.56800529000000]
+  - number: 1
+    coordinates: [   -0.37199720000000,     0.40875639000000,    -0.06329474000000]
+  - number: 2
+    coordinates: [   -0.51557400000000,     0.16376790000000,    -0.56800529000000]
+  - number: 1
+    coordinates: [    0.37199720000000,    -0.40875639000000,     0.06329474000000]
+  - number: 2
+    coordinates: [    0.51557400000000,    -0.16376790000000,     0.56800529000000]
diff --git a/test/functional/python/data/orthorhombic/unitcell_48.yaml b/test/functional/python/data/orthorhombic/unitcell_48.yaml
new file mode 100644
index 000000000..9ff66a903
--- /dev/null
+++ b/test/functional/python/data/orthorhombic/unitcell_48.yaml
@@ -0,0 +1,41 @@
+space_group:
+  number: 48
+
+unitcell:
+  lattice:
+  - [   10.00000000000000,     0.00000000000000,     0.00000000000000]
+  - [    0.00000000000000,    11.00000000000000,     0.00000000000000]
+  - [    0.00000000000000,     0.00000000000000,    12.00000000000000]
+  points:
+  - number: 1
+    coordinates: [    0.37199720000000,     0.40875639000000,     0.06329474000000]
+  - number: 2
+    coordinates: [    0.51557400000000,     0.16376790000000,     0.56800529000000]
+  - number: 1
+    coordinates: [   -0.37199720000000,    -0.40875639000000,     0.06329474000000]
+  - number: 2
+    coordinates: [   -0.51557400000000,    -0.16376790000000,     0.56800529000000]
+  - number: 1
+    coordinates: [    0.37199720000000,    -0.40875639000000,    -0.06329474000000]
+  - number: 2
+    coordinates: [    0.51557400000000,    -0.16376790000000,    -0.56800529000000]
+  - number: 1
+    coordinates: [   -0.37199720000000,     0.40875639000000,    -0.06329474000000]
+  - number: 2
+    coordinates: [   -0.51557400000000,     0.16376790000000,    -0.56800529000000]
+  - number: 1
+    coordinates: [    0.12800280000000,     0.09124361000000,     0.43670526000000]
+  - number: 2
+    coordinates: [   -0.01557400000000,     0.33623210000000,    -0.06800529000000]
+  - number: 1
+    coordinates: [    0.87199720000000,     0.90875639000000,     0.43670526000000]
+  - number: 2
+    coordinates: [    1.01557400000000,     0.66376790000000,    -0.06800529000000]
+  - number: 1
+    coordinates: [    0.12800280000000,     0.90875639000000,     0.56329474000000]
+  - number: 2
+    coordinates: [   -0.01557400000000,     0.66376790000000,     1.06800529000000]
+  - number: 1
+    coordinates: [    0.87199720000000,     0.09124361000000,     0.56329474000000]
+  - number: 2
+    coordinates: [    1.01557400000000,     0.33623210000000,     1.06800529000000]
diff --git a/test/functional/python/data/orthorhombic/unitcell_49.yaml b/test/functional/python/data/orthorhombic/unitcell_49.yaml
new file mode 100644
index 000000000..ca23a448d
--- /dev/null
+++ b/test/functional/python/data/orthorhombic/unitcell_49.yaml
@@ -0,0 +1,41 @@
+space_group:
+  number: 49
+
+unitcell:
+  lattice:
+  - [   10.00000000000000,     0.00000000000000,     0.00000000000000]
+  - [    0.00000000000000,    11.00000000000000,     0.00000000000000]
+  - [    0.00000000000000,     0.00000000000000,    12.00000000000000]
+  points:
+  - number: 1
+    coordinates: [    0.37199720000000,     0.40875639000000,     0.06329474000000]
+  - number: 2
+    coordinates: [    0.51557400000000,     0.16376790000000,     0.56800529000000]
+  - number: 1
+    coordinates: [   -0.37199720000000,    -0.40875639000000,    -0.06329474000000]
+  - number: 2
+    coordinates: [   -0.51557400000000,    -0.16376790000000,    -0.56800529000000]
+  - number: 1
+    coordinates: [   -0.37199720000000,    -0.40875639000000,     0.06329474000000]
+  - number: 2
+    coordinates: [   -0.51557400000000,    -0.16376790000000,     0.56800529000000]
+  - number: 1
+    coordinates: [    0.37199720000000,     0.40875639000000,    -0.06329474000000]
+  - number: 2
+    coordinates: [    0.51557400000000,     0.16376790000000,    -0.56800529000000]
+  - number: 1
+    coordinates: [    0.37199720000000,    -0.40875639000000,     0.43670526000000]
+  - number: 2
+    coordinates: [    0.51557400000000,    -0.16376790000000,    -0.06800529000000]
+  - number: 1
+    coordinates: [   -0.37199720000000,     0.40875639000000,     0.56329474000000]
+  - number: 2
+    coordinates: [   -0.51557400000000,     0.16376790000000,     1.06800529000000]
+  - number: 1
+    coordinates: [   -0.37199720000000,     0.40875639000000,     0.43670526000000]
+  - number: 2
+    coordinates: [   -0.51557400000000,     0.16376790000000,    -0.06800529000000]
+  - number: 1
+    coordinates: [    0.37199720000000,    -0.40875639000000,     0.56329474000000]
+  - number: 2
+    coordinates: [    0.51557400000000,    -0.16376790000000,     1.06800529000000]
diff --git a/test/functional/python/data/orthorhombic/unitcell_50.yaml b/test/functional/python/data/orthorhombic/unitcell_50.yaml
new file mode 100644
index 000000000..f24e0b691
--- /dev/null
+++ b/test/functional/python/data/orthorhombic/unitcell_50.yaml
@@ -0,0 +1,41 @@
+space_group:
+  number: 50
+
+unitcell:
+  lattice:
+  - [   10.00000000000000,     0.00000000000000,     0.00000000000000]
+  - [    0.00000000000000,    11.00000000000000,     0.00000000000000]
+  - [    0.00000000000000,     0.00000000000000,    12.00000000000000]
+  points:
+  - number: 1
+    coordinates: [    0.37199720000000,     0.40875639000000,     0.06329474000000]
+  - number: 2
+    coordinates: [    0.51557400000000,     0.16376790000000,     0.56800529000000]
+  - number: 1
+    coordinates: [   -0.37199720000000,    -0.40875639000000,     0.06329474000000]
+  - number: 2
+    coordinates: [   -0.51557400000000,    -0.16376790000000,     0.56800529000000]
+  - number: 1
+    coordinates: [    0.37199720000000,    -0.40875639000000,    -0.06329474000000]
+  - number: 2
+    coordinates: [    0.51557400000000,    -0.16376790000000,    -0.56800529000000]
+  - number: 1
+    coordinates: [   -0.37199720000000,     0.40875639000000,    -0.06329474000000]
+  - number: 2
+    coordinates: [   -0.51557400000000,     0.16376790000000,    -0.56800529000000]
+  - number: 1
+    coordinates: [    0.12800280000000,     0.09124361000000,    -0.06329474000000]
+  - number: 2
+    coordinates: [   -0.01557400000000,     0.33623210000000,    -0.56800529000000]
+  - number: 1
+    coordinates: [    0.87199720000000,     0.90875639000000,    -0.06329474000000]
+  - number: 2
+    coordinates: [    1.01557400000000,     0.66376790000000,    -0.56800529000000]
+  - number: 1
+    coordinates: [    0.12800280000000,     0.90875639000000,     0.06329474000000]
+  - number: 2
+    coordinates: [   -0.01557400000000,     0.66376790000000,     0.56800529000000]
+  - number: 1
+    coordinates: [    0.87199720000000,     0.09124361000000,     0.06329474000000]
+  - number: 2
+    coordinates: [    1.01557400000000,     0.33623210000000,     0.56800529000000]
diff --git a/test/functional/python/data/orthorhombic/unitcell_51.yaml b/test/functional/python/data/orthorhombic/unitcell_51.yaml
new file mode 100644
index 000000000..6f4bedc09
--- /dev/null
+++ b/test/functional/python/data/orthorhombic/unitcell_51.yaml
@@ -0,0 +1,41 @@
+space_group:
+  number: 51
+
+unitcell:
+  lattice:
+  - [   10.00000000000000,     0.00000000000000,     0.00000000000000]
+  - [    0.00000000000000,    11.00000000000000,     0.00000000000000]
+  - [    0.00000000000000,     0.00000000000000,    12.00000000000000]
+  points:
+  - number: 1
+    coordinates: [    0.37199720000000,     0.40875639000000,     0.06329474000000]
+  - number: 2
+    coordinates: [    0.51557400000000,     0.16376790000000,     0.56800529000000]
+  - number: 1
+    coordinates: [   -0.37199720000000,    -0.40875639000000,    -0.06329474000000]
+  - number: 2
+    coordinates: [   -0.51557400000000,    -0.16376790000000,    -0.56800529000000]
+  - number: 1
+    coordinates: [    0.12800280000000,    -0.40875639000000,     0.06329474000000]
+  - number: 2
+    coordinates: [   -0.01557400000000,    -0.16376790000000,     0.56800529000000]
+  - number: 1
+    coordinates: [    0.87199720000000,     0.40875639000000,    -0.06329474000000]
+  - number: 2
+    coordinates: [    1.01557400000000,     0.16376790000000,    -0.56800529000000]
+  - number: 1
+    coordinates: [    0.87199720000000,    -0.40875639000000,    -0.06329474000000]
+  - number: 2
+    coordinates: [    1.01557400000000,    -0.16376790000000,    -0.56800529000000]
+  - number: 1
+    coordinates: [    0.12800280000000,     0.40875639000000,     0.06329474000000]
+  - number: 2
+    coordinates: [   -0.01557400000000,     0.16376790000000,     0.56800529000000]
+  - number: 1
+    coordinates: [   -0.37199720000000,     0.40875639000000,    -0.06329474000000]
+  - number: 2
+    coordinates: [   -0.51557400000000,     0.16376790000000,    -0.56800529000000]
+  - number: 1
+    coordinates: [    0.37199720000000,    -0.40875639000000,     0.06329474000000]
+  - number: 2
+    coordinates: [    0.51557400000000,    -0.16376790000000,     0.56800529000000]
diff --git a/test/functional/python/data/orthorhombic/unitcell_52.yaml b/test/functional/python/data/orthorhombic/unitcell_52.yaml
new file mode 100644
index 000000000..1ce7a0292
--- /dev/null
+++ b/test/functional/python/data/orthorhombic/unitcell_52.yaml
@@ -0,0 +1,41 @@
+space_group:
+  number: 52
+
+unitcell:
+  lattice:
+  - [   10.00000000000000,     0.00000000000000,     0.00000000000000]
+  - [    0.00000000000000,    11.00000000000000,     0.00000000000000]
+  - [    0.00000000000000,     0.00000000000000,    12.00000000000000]
+  points:
+  - number: 1
+    coordinates: [    0.37199720000000,     0.40875639000000,     0.06329474000000]
+  - number: 2
+    coordinates: [    0.51557400000000,     0.16376790000000,     0.56800529000000]
+  - number: 1
+    coordinates: [   -0.37199720000000,    -0.40875639000000,    -0.06329474000000]
+  - number: 2
+    coordinates: [   -0.51557400000000,    -0.16376790000000,    -0.56800529000000]
+  - number: 1
+    coordinates: [    0.12800280000000,    -0.40875639000000,     0.06329474000000]
+  - number: 2
+    coordinates: [   -0.01557400000000,    -0.16376790000000,     0.56800529000000]
+  - number: 1
+    coordinates: [    0.87199720000000,     0.40875639000000,    -0.06329474000000]
+  - number: 2
+    coordinates: [    1.01557400000000,     0.16376790000000,    -0.56800529000000]
+  - number: 1
+    coordinates: [    0.37199720000000,     0.09124361000000,     0.43670526000000]
+  - number: 2
+    coordinates: [    0.51557400000000,     0.33623210000000,    -0.06800529000000]
+  - number: 1
+    coordinates: [   -0.37199720000000,     0.90875639000000,     0.56329474000000]
+  - number: 2
+    coordinates: [   -0.51557400000000,     0.66376790000000,     1.06800529000000]
+  - number: 1
+    coordinates: [    0.12800280000000,     0.90875639000000,     0.43670526000000]
+  - number: 2
+    coordinates: [   -0.01557400000000,     0.66376790000000,    -0.06800529000000]
+  - number: 1
+    coordinates: [    0.87199720000000,     0.09124361000000,     0.56329474000000]
+  - number: 2
+    coordinates: [    1.01557400000000,     0.33623210000000,     1.06800529000000]
diff --git a/test/functional/python/data/orthorhombic/unitcell_53.yaml b/test/functional/python/data/orthorhombic/unitcell_53.yaml
new file mode 100644
index 000000000..662b6e9fe
--- /dev/null
+++ b/test/functional/python/data/orthorhombic/unitcell_53.yaml
@@ -0,0 +1,41 @@
+space_group:
+  number: 53
+
+unitcell:
+  lattice:
+  - [   10.00000000000000,     0.00000000000000,     0.00000000000000]
+  - [    0.00000000000000,    11.00000000000000,     0.00000000000000]
+  - [    0.00000000000000,     0.00000000000000,    12.00000000000000]
+  points:
+  - number: 1
+    coordinates: [    0.37199720000000,     0.40875639000000,     0.06329474000000]
+  - number: 2
+    coordinates: [    0.51557400000000,     0.16376790000000,     0.56800529000000]
+  - number: 1
+    coordinates: [   -0.37199720000000,    -0.40875639000000,    -0.06329474000000]
+  - number: 2
+    coordinates: [   -0.51557400000000,    -0.16376790000000,    -0.56800529000000]
+  - number: 1
+    coordinates: [    0.12800280000000,    -0.40875639000000,     0.56329474000000]
+  - number: 2
+    coordinates: [   -0.01557400000000,    -0.16376790000000,     1.06800529000000]
+  - number: 1
+    coordinates: [    0.87199720000000,     0.40875639000000,     0.43670526000000]
+  - number: 2
+    coordinates: [    1.01557400000000,     0.16376790000000,    -0.06800529000000]
+  - number: 1
+    coordinates: [    0.37199720000000,    -0.40875639000000,    -0.06329474000000]
+  - number: 2
+    coordinates: [    0.51557400000000,    -0.16376790000000,    -0.56800529000000]
+  - number: 1
+    coordinates: [   -0.37199720000000,     0.40875639000000,     0.06329474000000]
+  - number: 2
+    coordinates: [   -0.51557400000000,     0.16376790000000,     0.56800529000000]
+  - number: 1
+    coordinates: [    0.12800280000000,     0.40875639000000,     0.43670526000000]
+  - number: 2
+    coordinates: [   -0.01557400000000,     0.16376790000000,    -0.06800529000000]
+  - number: 1
+    coordinates: [    0.87199720000000,    -0.40875639000000,     0.56329474000000]
+  - number: 2
+    coordinates: [    1.01557400000000,    -0.16376790000000,     1.06800529000000]
diff --git a/test/functional/python/data/orthorhombic/unitcell_54.yaml b/test/functional/python/data/orthorhombic/unitcell_54.yaml
new file mode 100644
index 000000000..61a0907eb
--- /dev/null
+++ b/test/functional/python/data/orthorhombic/unitcell_54.yaml
@@ -0,0 +1,41 @@
+space_group:
+  number: 54
+
+unitcell:
+  lattice:
+  - [   10.00000000000000,     0.00000000000000,     0.00000000000000]
+  - [    0.00000000000000,    11.00000000000000,     0.00000000000000]
+  - [    0.00000000000000,     0.00000000000000,    12.00000000000000]
+  points:
+  - number: 1
+    coordinates: [    0.37199720000000,     0.40875639000000,     0.06329474000000]
+  - number: 2
+    coordinates: [    0.51557400000000,     0.16376790000000,     0.56800529000000]
+  - number: 1
+    coordinates: [   -0.37199720000000,    -0.40875639000000,    -0.06329474000000]
+  - number: 2
+    coordinates: [   -0.51557400000000,    -0.16376790000000,    -0.56800529000000]
+  - number: 1
+    coordinates: [    0.12800280000000,    -0.40875639000000,     0.06329474000000]
+  - number: 2
+    coordinates: [   -0.01557400000000,    -0.16376790000000,     0.56800529000000]
+  - number: 1
+    coordinates: [    0.87199720000000,     0.40875639000000,    -0.06329474000000]
+  - number: 2
+    coordinates: [    1.01557400000000,     0.16376790000000,    -0.56800529000000]
+  - number: 1
+    coordinates: [    0.87199720000000,    -0.40875639000000,     0.43670526000000]
+  - number: 2
+    coordinates: [    1.01557400000000,    -0.16376790000000,    -0.06800529000000]
+  - number: 1
+    coordinates: [    0.12800280000000,     0.40875639000000,     0.56329474000000]
+  - number: 2
+    coordinates: [   -0.01557400000000,     0.16376790000000,     1.06800529000000]
+  - number: 1
+    coordinates: [   -0.37199720000000,     0.40875639000000,     0.43670526000000]
+  - number: 2
+    coordinates: [   -0.51557400000000,     0.16376790000000,    -0.06800529000000]
+  - number: 1
+    coordinates: [    0.37199720000000,    -0.40875639000000,     0.56329474000000]
+  - number: 2
+    coordinates: [    0.51557400000000,    -0.16376790000000,     1.06800529000000]
diff --git a/test/functional/python/data/orthorhombic/unitcell_55.yaml b/test/functional/python/data/orthorhombic/unitcell_55.yaml
new file mode 100644
index 000000000..4f0285766
--- /dev/null
+++ b/test/functional/python/data/orthorhombic/unitcell_55.yaml
@@ -0,0 +1,41 @@
+space_group:
+  number: 55
+
+unitcell:
+  lattice:
+  - [   10.00000000000000,     0.00000000000000,     0.00000000000000]
+  - [    0.00000000000000,    11.00000000000000,     0.00000000000000]
+  - [    0.00000000000000,     0.00000000000000,    12.00000000000000]
+  points:
+  - number: 1
+    coordinates: [    0.37199720000000,     0.40875639000000,     0.06329474000000]
+  - number: 2
+    coordinates: [    0.51557400000000,     0.16376790000000,     0.56800529000000]
+  - number: 1
+    coordinates: [   -0.37199720000000,    -0.40875639000000,    -0.06329474000000]
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+    coordinates: [   -0.51557400000000,    -0.16376790000000,    -0.56800529000000]
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+    coordinates: [   -0.37199720000000,    -0.40875639000000,     0.06329474000000]
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+    coordinates: [   -0.51557400000000,    -0.16376790000000,     0.56800529000000]
+  - number: 1
+    coordinates: [    0.37199720000000,     0.40875639000000,    -0.06329474000000]
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+    coordinates: [    0.51557400000000,     0.16376790000000,    -0.56800529000000]
+  - number: 1
+    coordinates: [    0.87199720000000,     0.09124361000000,    -0.06329474000000]
+  - number: 2
+    coordinates: [    1.01557400000000,     0.33623210000000,    -0.56800529000000]
+  - number: 1
+    coordinates: [    0.12800280000000,     0.90875639000000,     0.06329474000000]
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+    coordinates: [   -0.01557400000000,     0.66376790000000,     0.56800529000000]
+  - number: 1
+    coordinates: [    0.12800280000000,     0.90875639000000,    -0.06329474000000]
+  - number: 2
+    coordinates: [   -0.01557400000000,     0.66376790000000,    -0.56800529000000]
+  - number: 1
+    coordinates: [    0.87199720000000,     0.09124361000000,     0.06329474000000]
+  - number: 2
+    coordinates: [    1.01557400000000,     0.33623210000000,     0.56800529000000]
diff --git a/test/functional/python/data/orthorhombic/unitcell_56.yaml b/test/functional/python/data/orthorhombic/unitcell_56.yaml
new file mode 100644
index 000000000..a1cee21ee
--- /dev/null
+++ b/test/functional/python/data/orthorhombic/unitcell_56.yaml
@@ -0,0 +1,41 @@
+space_group:
+  number: 56
+
+unitcell:
+  lattice:
+  - [   10.00000000000000,     0.00000000000000,     0.00000000000000]
+  - [    0.00000000000000,    11.00000000000000,     0.00000000000000]
+  - [    0.00000000000000,     0.00000000000000,    12.00000000000000]
+  points:
+  - number: 1
+    coordinates: [    0.37199720000000,     0.40875639000000,     0.06329474000000]
+  - number: 2
+    coordinates: [    0.51557400000000,     0.16376790000000,     0.56800529000000]
+  - number: 1
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+    coordinates: [   -0.51557400000000,     0.66376790000000,    -0.06800529000000]
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diff --git a/test/functional/python/data/orthorhombic/unitcell_57.yaml b/test/functional/python/data/orthorhombic/unitcell_57.yaml
new file mode 100644
index 000000000..c04ded98a
--- /dev/null
+++ b/test/functional/python/data/orthorhombic/unitcell_57.yaml
@@ -0,0 +1,41 @@
+space_group:
+  number: 57
+
+unitcell:
+  lattice:
+  - [   10.00000000000000,     0.00000000000000,     0.00000000000000]
+  - [    0.00000000000000,    11.00000000000000,     0.00000000000000]
+  - [    0.00000000000000,     0.00000000000000,    12.00000000000000]
+  points:
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+  - number: 2
+    coordinates: [   -0.51557400000000,    -0.16376790000000,     1.06800529000000]
+  - number: 1
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+    coordinates: [   -0.51557400000000,     0.66376790000000,     0.56800529000000]
+  - number: 1
+    coordinates: [   -0.37199720000000,     0.90875639000000,     0.43670526000000]
+  - number: 2
+    coordinates: [   -0.51557400000000,     0.66376790000000,    -0.06800529000000]
+  - number: 1
+    coordinates: [    0.37199720000000,     0.09124361000000,     0.56329474000000]
+  - number: 2
+    coordinates: [    0.51557400000000,     0.33623210000000,     1.06800529000000]
diff --git a/test/functional/python/data/orthorhombic/unitcell_58.yaml b/test/functional/python/data/orthorhombic/unitcell_58.yaml
new file mode 100644
index 000000000..59ce28587
--- /dev/null
+++ b/test/functional/python/data/orthorhombic/unitcell_58.yaml
@@ -0,0 +1,41 @@
+space_group:
+  number: 58
+
+unitcell:
+  lattice:
+  - [   10.00000000000000,     0.00000000000000,     0.00000000000000]
+  - [    0.00000000000000,    11.00000000000000,     0.00000000000000]
+  - [    0.00000000000000,     0.00000000000000,    12.00000000000000]
+  points:
+  - number: 1
+    coordinates: [    0.37199720000000,     0.40875639000000,     0.06329474000000]
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+    coordinates: [    0.51557400000000,     0.16376790000000,     0.56800529000000]
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+  - number: 1
+    coordinates: [   -0.37199720000000,    -0.40875639000000,     0.06329474000000]
+  - number: 2
+    coordinates: [   -0.51557400000000,    -0.16376790000000,     0.56800529000000]
+  - number: 1
+    coordinates: [    0.37199720000000,     0.40875639000000,    -0.06329474000000]
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+    coordinates: [    0.51557400000000,     0.16376790000000,    -0.56800529000000]
+  - number: 1
+    coordinates: [    0.87199720000000,     0.09124361000000,     0.43670526000000]
+  - number: 2
+    coordinates: [    1.01557400000000,     0.33623210000000,    -0.06800529000000]
+  - number: 1
+    coordinates: [    0.12800280000000,     0.90875639000000,     0.56329474000000]
+  - number: 2
+    coordinates: [   -0.01557400000000,     0.66376790000000,     1.06800529000000]
+  - number: 1
+    coordinates: [    0.12800280000000,     0.90875639000000,     0.43670526000000]
+  - number: 2
+    coordinates: [   -0.01557400000000,     0.66376790000000,    -0.06800529000000]
+  - number: 1
+    coordinates: [    0.87199720000000,     0.09124361000000,     0.56329474000000]
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+    coordinates: [    1.01557400000000,     0.33623210000000,     1.06800529000000]
diff --git a/test/functional/python/data/orthorhombic/unitcell_59.yaml b/test/functional/python/data/orthorhombic/unitcell_59.yaml
new file mode 100644
index 000000000..179039ab8
--- /dev/null
+++ b/test/functional/python/data/orthorhombic/unitcell_59.yaml
@@ -0,0 +1,41 @@
+space_group:
+  number: 59
+
+unitcell:
+  lattice:
+  - [   10.00000000000000,     0.00000000000000,     0.00000000000000]
+  - [    0.00000000000000,    11.00000000000000,     0.00000000000000]
+  - [    0.00000000000000,     0.00000000000000,    12.00000000000000]
+  points:
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+    coordinates: [    0.37199720000000,     0.40875639000000,     0.06329474000000]
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+    coordinates: [    1.01557400000000,     0.33623210000000,    -0.56800529000000]
+  - number: 1
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+    coordinates: [   -0.51557400000000,     0.16376790000000,     0.56800529000000]
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+    coordinates: [    0.51557400000000,    -0.16376790000000,     0.56800529000000]
diff --git a/test/functional/python/data/orthorhombic/unitcell_60.yaml b/test/functional/python/data/orthorhombic/unitcell_60.yaml
new file mode 100644
index 000000000..a187b0966
--- /dev/null
+++ b/test/functional/python/data/orthorhombic/unitcell_60.yaml
@@ -0,0 +1,41 @@
+space_group:
+  number: 60
+
+unitcell:
+  lattice:
+  - [   10.00000000000000,     0.00000000000000,     0.00000000000000]
+  - [    0.00000000000000,    11.00000000000000,     0.00000000000000]
+  - [    0.00000000000000,     0.00000000000000,    12.00000000000000]
+  points:
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+    coordinates: [    0.37199720000000,     0.40875639000000,     0.06329474000000]
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+    coordinates: [    0.51557400000000,     0.16376790000000,     0.56800529000000]
+  - number: 1
+    coordinates: [   -0.37199720000000,    -0.40875639000000,    -0.06329474000000]
+  - number: 2
+    coordinates: [   -0.51557400000000,    -0.16376790000000,    -0.56800529000000]
+  - number: 1
+    coordinates: [    0.12800280000000,     0.09124361000000,     0.56329474000000]
+  - number: 2
+    coordinates: [   -0.01557400000000,     0.33623210000000,     1.06800529000000]
+  - number: 1
+    coordinates: [    0.87199720000000,     0.90875639000000,     0.43670526000000]
+  - number: 2
+    coordinates: [    1.01557400000000,     0.66376790000000,    -0.06800529000000]
+  - number: 1
+    coordinates: [    0.87199720000000,     0.09124361000000,    -0.06329474000000]
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+    coordinates: [    1.01557400000000,     0.33623210000000,    -0.56800529000000]
+  - number: 1
+    coordinates: [    0.12800280000000,     0.90875639000000,     0.06329474000000]
+  - number: 2
+    coordinates: [   -0.01557400000000,     0.66376790000000,     0.56800529000000]
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+    coordinates: [   -0.37199720000000,     0.40875639000000,     0.43670526000000]
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+    coordinates: [   -0.51557400000000,     0.16376790000000,    -0.06800529000000]
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+    coordinates: [    0.51557400000000,    -0.16376790000000,     1.06800529000000]
diff --git a/test/functional/python/data/orthorhombic/unitcell_61.yaml b/test/functional/python/data/orthorhombic/unitcell_61.yaml
new file mode 100644
index 000000000..88620fc5b
--- /dev/null
+++ b/test/functional/python/data/orthorhombic/unitcell_61.yaml
@@ -0,0 +1,41 @@
+space_group:
+  number: 61
+
+unitcell:
+  lattice:
+  - [   10.00000000000000,     0.00000000000000,     0.00000000000000]
+  - [    0.00000000000000,    11.00000000000000,     0.00000000000000]
+  - [    0.00000000000000,     0.00000000000000,    12.00000000000000]
+  points:
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+    coordinates: [    0.37199720000000,     0.40875639000000,     0.06329474000000]
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+    coordinates: [   -0.51557400000000,    -0.16376790000000,    -0.56800529000000]
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+    coordinates: [   -0.01557400000000,    -0.16376790000000,     1.06800529000000]
+  - number: 1
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+    coordinates: [   -0.01557400000000,     0.66376790000000,     0.56800529000000]
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+    coordinates: [   -0.37199720000000,     0.90875639000000,     0.43670526000000]
+  - number: 2
+    coordinates: [   -0.51557400000000,     0.66376790000000,    -0.06800529000000]
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+    coordinates: [    0.51557400000000,     0.33623210000000,     1.06800529000000]
diff --git a/test/functional/python/data/orthorhombic/unitcell_62.yaml b/test/functional/python/data/orthorhombic/unitcell_62.yaml
new file mode 100644
index 000000000..b4fbdb316
--- /dev/null
+++ b/test/functional/python/data/orthorhombic/unitcell_62.yaml
@@ -0,0 +1,41 @@
+space_group:
+  number: 62
+
+unitcell:
+  lattice:
+  - [   10.00000000000000,     0.00000000000000,     0.00000000000000]
+  - [    0.00000000000000,    11.00000000000000,     0.00000000000000]
+  - [    0.00000000000000,     0.00000000000000,    12.00000000000000]
+  points:
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+    coordinates: [    0.37199720000000,     0.40875639000000,     0.06329474000000]
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+    coordinates: [   -0.51557400000000,    -0.16376790000000,    -0.56800529000000]
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+    coordinates: [    0.87199720000000,     0.09124361000000,     0.43670526000000]
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+    coordinates: [    1.01557400000000,     0.33623210000000,    -0.06800529000000]
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+    coordinates: [   -0.01557400000000,     0.66376790000000,     1.06800529000000]
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+    coordinates: [   -0.37199720000000,     0.90875639000000,    -0.06329474000000]
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+    coordinates: [   -0.51557400000000,     0.66376790000000,    -0.56800529000000]
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+    coordinates: [    0.51557400000000,     0.33623210000000,     0.56800529000000]
diff --git a/test/functional/python/data/orthorhombic/unitcell_63.yaml b/test/functional/python/data/orthorhombic/unitcell_63.yaml
new file mode 100644
index 000000000..2ff648946
--- /dev/null
+++ b/test/functional/python/data/orthorhombic/unitcell_63.yaml
@@ -0,0 +1,73 @@
+space_group:
+  number: 63
+
+unitcell:
+  lattice:
+  - [   10.00000000000000,     0.00000000000000,     0.00000000000000]
+  - [    0.00000000000000,    11.00000000000000,     0.00000000000000]
+  - [    0.00000000000000,     0.00000000000000,    12.00000000000000]
+  points:
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+    coordinates: [    0.37199720000000,     0.40875639000000,     0.06329474000000]
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+    coordinates: [   -0.01557400000000,     0.66376790000000,     0.56800529000000]
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+    coordinates: [    1.01557400000000,     0.33623210000000,     1.06800529000000]
diff --git a/test/functional/python/data/orthorhombic/unitcell_64.yaml b/test/functional/python/data/orthorhombic/unitcell_64.yaml
new file mode 100644
index 000000000..d2a98595b
--- /dev/null
+++ b/test/functional/python/data/orthorhombic/unitcell_64.yaml
@@ -0,0 +1,73 @@
+space_group:
+  number: 64
+
+unitcell:
+  lattice:
+  - [   10.00000000000000,     0.00000000000000,     0.00000000000000]
+  - [    0.00000000000000,    11.00000000000000,     0.00000000000000]
+  - [    0.00000000000000,     0.00000000000000,    12.00000000000000]
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diff --git a/test/functional/python/data/orthorhombic/unitcell_65.yaml b/test/functional/python/data/orthorhombic/unitcell_65.yaml
new file mode 100644
index 000000000..ed243a440
--- /dev/null
+++ b/test/functional/python/data/orthorhombic/unitcell_65.yaml
@@ -0,0 +1,73 @@
+space_group:
+  number: 65
+
+unitcell:
+  lattice:
+  - [   10.00000000000000,     0.00000000000000,     0.00000000000000]
+  - [    0.00000000000000,    11.00000000000000,     0.00000000000000]
+  - [    0.00000000000000,     0.00000000000000,    12.00000000000000]
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diff --git a/test/functional/python/data/orthorhombic/unitcell_66.yaml b/test/functional/python/data/orthorhombic/unitcell_66.yaml
new file mode 100644
index 000000000..ab1cfdf29
--- /dev/null
+++ b/test/functional/python/data/orthorhombic/unitcell_66.yaml
@@ -0,0 +1,73 @@
+space_group:
+  number: 66
+
+unitcell:
+  lattice:
+  - [   10.00000000000000,     0.00000000000000,     0.00000000000000]
+  - [    0.00000000000000,    11.00000000000000,     0.00000000000000]
+  - [    0.00000000000000,     0.00000000000000,    12.00000000000000]
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diff --git a/test/functional/python/data/orthorhombic/unitcell_67.yaml b/test/functional/python/data/orthorhombic/unitcell_67.yaml
new file mode 100644
index 000000000..f7ae30907
--- /dev/null
+++ b/test/functional/python/data/orthorhombic/unitcell_67.yaml
@@ -0,0 +1,73 @@
+space_group:
+  number: 67
+
+unitcell:
+  lattice:
+  - [   10.00000000000000,     0.00000000000000,     0.00000000000000]
+  - [    0.00000000000000,    11.00000000000000,     0.00000000000000]
+  - [    0.00000000000000,     0.00000000000000,    12.00000000000000]
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diff --git a/test/functional/python/data/orthorhombic/unitcell_68.yaml b/test/functional/python/data/orthorhombic/unitcell_68.yaml
new file mode 100644
index 000000000..3183556e1
--- /dev/null
+++ b/test/functional/python/data/orthorhombic/unitcell_68.yaml
@@ -0,0 +1,73 @@
+space_group:
+  number: 68
+
+unitcell:
+  lattice:
+  - [   10.00000000000000,     0.00000000000000,     0.00000000000000]
+  - [    0.00000000000000,    11.00000000000000,     0.00000000000000]
+  - [    0.00000000000000,     0.00000000000000,    12.00000000000000]
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diff --git a/test/functional/python/data/orthorhombic/unitcell_69.yaml b/test/functional/python/data/orthorhombic/unitcell_69.yaml
new file mode 100644
index 000000000..e1e693558
--- /dev/null
+++ b/test/functional/python/data/orthorhombic/unitcell_69.yaml
@@ -0,0 +1,137 @@
+space_group:
+  number: 69
+
+unitcell:
+  lattice:
+  - [   10.00000000000000,     0.00000000000000,     0.00000000000000]
+  - [    0.00000000000000,    11.00000000000000,     0.00000000000000]
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diff --git a/test/functional/python/data/orthorhombic/unitcell_70.yaml b/test/functional/python/data/orthorhombic/unitcell_70.yaml
new file mode 100644
index 000000000..9074b355c
--- /dev/null
+++ b/test/functional/python/data/orthorhombic/unitcell_70.yaml
@@ -0,0 +1,137 @@
+space_group:
+  number: 70
+
+unitcell:
+  lattice:
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diff --git a/test/functional/python/data/orthorhombic/unitcell_71.yaml b/test/functional/python/data/orthorhombic/unitcell_71.yaml
new file mode 100644
index 000000000..190c4f1d5
--- /dev/null
+++ b/test/functional/python/data/orthorhombic/unitcell_71.yaml
@@ -0,0 +1,73 @@
+space_group:
+  number: 71
+
+unitcell:
+  lattice:
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diff --git a/test/functional/python/data/orthorhombic/unitcell_72.yaml b/test/functional/python/data/orthorhombic/unitcell_72.yaml
new file mode 100644
index 000000000..3a82e85c6
--- /dev/null
+++ b/test/functional/python/data/orthorhombic/unitcell_72.yaml
@@ -0,0 +1,73 @@
+space_group:
+  number: 72
+
+unitcell:
+  lattice:
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diff --git a/test/functional/python/data/orthorhombic/unitcell_73.yaml b/test/functional/python/data/orthorhombic/unitcell_73.yaml
new file mode 100644
index 000000000..658c9efe7
--- /dev/null
+++ b/test/functional/python/data/orthorhombic/unitcell_73.yaml
@@ -0,0 +1,73 @@
+space_group:
+  number: 73
+
+unitcell:
+  lattice:
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+  - number: 2
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+  - number: 1
+    coordinates: [    0.12800280000000,     0.09124361000000,     0.43670526000000]
+  - number: 2
+    coordinates: [   -0.01557400000000,     0.33623210000000,    -0.06800529000000]
+  - number: 1
+    coordinates: [    0.12800280000000,    -0.40875639000000,     0.56329474000000]
+  - number: 2
+    coordinates: [   -0.01557400000000,    -0.16376790000000,     1.06800529000000]
+  - number: 1
+    coordinates: [    0.87199720000000,     0.40875639000000,     0.43670526000000]
+  - number: 2
+    coordinates: [    1.01557400000000,     0.16376790000000,    -0.06800529000000]
+  - number: 1
+    coordinates: [    0.87199720000000,     0.09124361000000,    -0.06329474000000]
+  - number: 2
+    coordinates: [    1.01557400000000,     0.33623210000000,    -0.56800529000000]
+  - number: 1
+    coordinates: [    0.12800280000000,     0.90875639000000,     0.06329474000000]
+  - number: 2
+    coordinates: [   -0.01557400000000,     0.66376790000000,     0.56800529000000]
+  - number: 1
+    coordinates: [    0.12800280000000,     0.40875639000000,    -0.06329474000000]
+  - number: 2
+    coordinates: [   -0.01557400000000,     0.16376790000000,    -0.56800529000000]
+  - number: 1
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+  - number: 2
+    coordinates: [    1.01557400000000,    -0.16376790000000,     0.56800529000000]
diff --git a/test/functional/python/data/orthorhombic/unitcell_74.yaml b/test/functional/python/data/orthorhombic/unitcell_74.yaml
new file mode 100644
index 000000000..57dd9a98b
--- /dev/null
+++ b/test/functional/python/data/orthorhombic/unitcell_74.yaml
@@ -0,0 +1,73 @@
+space_group:
+  number: 74
+
+unitcell:
+  lattice:
+  - [   10.00000000000000,     0.00000000000000,     0.00000000000000]
+  - [    0.00000000000000,    11.00000000000000,     0.00000000000000]
+  - [    0.00000000000000,     0.00000000000000,    12.00000000000000]
+  points:
+  - number: 1
+    coordinates: [    0.37199720000000,     0.40875639000000,     0.06329474000000]
+  - number: 2
+    coordinates: [    0.51557400000000,     0.16376790000000,     0.56800529000000]
+  - number: 1
+    coordinates: [   -0.37199720000000,    -0.40875639000000,    -0.06329474000000]
+  - number: 2
+    coordinates: [   -0.51557400000000,    -0.16376790000000,    -0.56800529000000]
+  - number: 1
+    coordinates: [   -0.37199720000000,     0.09124361000000,     0.06329474000000]
+  - number: 2
+    coordinates: [   -0.51557400000000,     0.33623210000000,     0.56800529000000]
+  - number: 1
+    coordinates: [    0.37199720000000,     0.90875639000000,    -0.06329474000000]
+  - number: 2
+    coordinates: [    0.51557400000000,     0.66376790000000,    -0.56800529000000]
+  - number: 1
+    coordinates: [    0.37199720000000,    -0.40875639000000,    -0.06329474000000]
+  - number: 2
+    coordinates: [    0.51557400000000,    -0.16376790000000,    -0.56800529000000]
+  - number: 1
+    coordinates: [   -0.37199720000000,     0.40875639000000,     0.06329474000000]
+  - number: 2
+    coordinates: [   -0.51557400000000,     0.16376790000000,     0.56800529000000]
+  - number: 1
+    coordinates: [   -0.37199720000000,     0.90875639000000,    -0.06329474000000]
+  - number: 2
+    coordinates: [   -0.51557400000000,     0.66376790000000,    -0.56800529000000]
+  - number: 1
+    coordinates: [    0.37199720000000,     0.09124361000000,     0.06329474000000]
+  - number: 2
+    coordinates: [    0.51557400000000,     0.33623210000000,     0.56800529000000]
+  - number: 1
+    coordinates: [    0.87199720000000,     0.90875639000000,     0.56329474000000]
+  - number: 2
+    coordinates: [    1.01557400000000,     0.66376790000000,     1.06800529000000]
+  - number: 1
+    coordinates: [    0.12800280000000,     0.09124361000000,     0.43670526000000]
+  - number: 2
+    coordinates: [   -0.01557400000000,     0.33623210000000,    -0.06800529000000]
+  - number: 1
+    coordinates: [    0.12800280000000,    -0.40875639000000,     0.56329474000000]
+  - number: 2
+    coordinates: [   -0.01557400000000,    -0.16376790000000,     1.06800529000000]
+  - number: 1
+    coordinates: [    0.87199720000000,     0.40875639000000,     0.43670526000000]
+  - number: 2
+    coordinates: [    1.01557400000000,     0.16376790000000,    -0.06800529000000]
+  - number: 1
+    coordinates: [    0.87199720000000,     0.09124361000000,     0.43670526000000]
+  - number: 2
+    coordinates: [    1.01557400000000,     0.33623210000000,    -0.06800529000000]
+  - number: 1
+    coordinates: [    0.12800280000000,     0.90875639000000,     0.56329474000000]
+  - number: 2
+    coordinates: [   -0.01557400000000,     0.66376790000000,     1.06800529000000]
+  - number: 1
+    coordinates: [    0.12800280000000,     0.40875639000000,     0.43670526000000]
+  - number: 2
+    coordinates: [   -0.01557400000000,     0.16376790000000,    -0.06800529000000]
+  - number: 1
+    coordinates: [    0.87199720000000,    -0.40875639000000,     0.56329474000000]
+  - number: 2
+    coordinates: [    1.01557400000000,    -0.16376790000000,     1.06800529000000]
diff --git a/test/functional/python/data/tetragonal/POSCAR-075 b/test/functional/python/data/tetragonal/POSCAR-075
deleted file mode 100644
index c3c9c98af..000000000
--- a/test/functional/python/data/tetragonal/POSCAR-075
+++ /dev/null
@@ -1,101 +0,0 @@
-$cell vectors
-1.0
- 17.4899917702244245    0.0000000000000000    0.0000000000000000
-  0.0000000000000000   17.4899917702244245    0.0000000000000000
-  0.0000000000000000    0.0000000000000000    3.9439981441832530
- 24 64 6
-Direct
-  0.0654000000000001    0.1357000000000001    0.0550000000000000 # Nb1
-  0.0731000000000001    0.3740000000000000    0.0607999999999999 # Nb2
-  0.2477999999999999    0.0674000000000001    0.0474000000000000 # Nb3
-  0.2508999999999998    0.2601000000000000    0.0944999999999996 # Nb4
-  0.4298999999999998    0.1421000000000001    0.0711000000000000 # Nb5
-  0.4477999999999998    0.3558999999999998    0.0510000000000002 # Nb6
-  0.8642999999999998    0.0654000000000001    0.0550000000000000 # Nb7
-  0.6260000000000000    0.0731000000000001    0.0607999999999999 # Nb8
-  0.9326000000000000    0.2477999999999999    0.0474000000000000 # Nb9
-  0.7398999999999998    0.2508999999999998    0.0944999999999996 # Nb10
-  0.8578999999999999    0.4298999999999998    0.0711000000000000 # Nb11
-  0.6441000000000000    0.4477999999999998    0.0510000000000002 # Nb12
-  0.9346000000000000    0.8642999999999998    0.0550000000000000 # Nb13
-  0.9268999999999999    0.6260000000000000    0.0607999999999999 # Nb14
-  0.7522000000000001    0.9326000000000000    0.0474000000000000 # Nb15
-  0.7491000000000001    0.7398999999999998    0.0944999999999996 # Nb16
-  0.5701000000000002    0.8578999999999999    0.0711000000000000 # Nb17
-  0.5521999999999999    0.6441000000000000    0.0510000000000002 # Nb18
-  0.1357000000000001    0.9346000000000000    0.0550000000000000 # Nb19
-  0.3740000000000000    0.9268999999999999    0.0607999999999999 # Nb20
-  0.0674000000000001    0.7521999999999999    0.0474000000000000 # Nb21
-  0.2601000000000000    0.7491000000000001    0.0944999999999996 # Nb22
-  0.1421000000000001    0.5701000000000002    0.0711000000000000 # Nb23
-  0.3559000000000001    0.5521999999999999    0.0510000000000002 # Nb24
-  0.1357000000000001    0.0447999999999999    0.1130000000000006 # O1
-  0.3721999999999998    0.0430000000000000    0.0930000000000000 # O2
-  0.1825999999999999    0.1695999999999998    0.0329999999999995 # O3
-  0.3173000000000001    0.1770000000000000    0.1210000000000003 # O4
-  0.0427999999999999    0.2473000000000000    0.0249999999999998 # O5
-  0.4739999999999998    0.2453000000000001    0.0910000000000001 # O6
-  0.1696000000000002    0.3463999999999998    0.0209999999999999 # O7
-  0.3332000000000001    0.3277000000000000    0.1349999999999998 # O8
-  0.0865000000000002    0.4717999999999998    0.1009999999999997 # O9
-  0.3993000000000002    0.4644999999999999    0.1210000000000003 # O10
-  0.0688000000000000    0.1340000000000000    0.5740000000000006 # O11
-  0.2501999999999999    0.0766000000000002    0.5530000000000007 # O12
-  0.4308000000000001    0.1419000000000001    0.5510000000000008 # O13
-  0.2503000000000001    0.2649000000000001    0.5520000000000002 # O14
-  0.0634000000000001    0.3668000000000000    0.5639999999999996 # O15
-  0.4362000000000000    0.3542000000000000    0.5619999999999997 # O16
-  0.9551999999999996    0.1357000000000001    0.1130000000000006 # O17
-  0.9570000000000000    0.3721999999999998    0.0930000000000000 # O18
-  0.8303999999999997    0.1825999999999999    0.0329999999999995 # O19
-  0.8230000000000000    0.3173000000000001    0.1210000000000003 # O20
-  0.7527000000000000    0.0427999999999999    0.0249999999999998 # O21
-  0.7546999999999999    0.4739999999999998    0.0910000000000001 # O22
-  0.6535999999999998    0.1695999999999998    0.0209999999999999 # O23
-  0.6722999999999999    0.3332000000000001    0.1349999999999998 # O24
-  0.5281999999999998    0.0864999999999999    0.1009999999999997 # O25
-  0.5354999999999998    0.3992999999999998    0.1210000000000003 # O26
-  0.8660000000000000    0.0688000000000000    0.5740000000000006 # O27
-  0.9234000000000000    0.2501999999999999    0.5530000000000007 # O28
-  0.8580999999999999    0.4308000000000001    0.5510000000000008 # O29
-  0.7351000000000000    0.2503000000000001    0.5520000000000002 # O30
-  0.6332000000000002    0.0634000000000001    0.5639999999999996 # O31
-  0.6457999999999997    0.4362000000000000    0.5619999999999997 # O32
-  0.8643000000000003    0.9551999999999996    0.1130000000000006 # O33
-  0.6277999999999999    0.9570000000000000    0.0930000000000000 # O34
-  0.8174000000000001    0.8303999999999997    0.0329999999999995 # O35
-  0.6826999999999999    0.8230000000000000    0.1210000000000003 # O36
-  0.9572000000000001    0.7527000000000000    0.0249999999999998 # O37
-  0.5259999999999998    0.7546999999999999    0.0910000000000001 # O38
-  0.8303999999999997    0.6535999999999998    0.0209999999999999 # O39
-  0.6667999999999998    0.6722999999999999    0.1349999999999998 # O40
-  0.9134999999999998    0.5281999999999998    0.1009999999999997 # O41
-  0.6006999999999998    0.5354999999999998    0.1210000000000003 # O42
-  0.9311999999999998    0.8660000000000000    0.5740000000000006 # O43
-  0.7498000000000001    0.9234000000000000    0.5530000000000007 # O44
-  0.5691999999999998    0.8580999999999999    0.5510000000000008 # O45
-  0.7496999999999998    0.7351000000000000    0.5520000000000002 # O46
-  0.9366000000000000    0.6332000000000002    0.5639999999999996 # O47
-  0.5638000000000000    0.6457999999999997    0.5619999999999997 # O48
-  0.0447999999999999    0.8642999999999998    0.1130000000000006 # O49
-  0.0430000000000000    0.6277999999999999    0.0930000000000000 # O50
-  0.1696000000000002    0.8173999999999999    0.0329999999999995 # O51
-  0.1770000000000000    0.6826999999999999    0.1210000000000003 # O52
-  0.2473000000000000    0.9572000000000001    0.0249999999999998 # O53
-  0.2453000000000001    0.5259999999999998    0.0910000000000001 # O54
-  0.3464000000000000    0.8303999999999997    0.0209999999999999 # O55
-  0.3277000000000000    0.6667999999999998    0.1349999999999998 # O56
-  0.4718000000000002    0.9134999999999998    0.1009999999999997 # O57
-  0.4644999999999999    0.6006999999999998    0.1210000000000003 # O58
-  0.1340000000000000    0.9311999999999998    0.5740000000000006 # O59
-  0.0766000000000002    0.7498000000000001    0.5530000000000007 # O60
-  0.1419000000000001    0.5691999999999998    0.5510000000000008 # O61
-  0.2649000000000001    0.7496999999999998    0.5520000000000002 # O62
-  0.3668000000000000    0.9366000000000000    0.5639999999999996 # O63
-  0.3542000000000000    0.5638000000000000    0.5619999999999997 # O64
-  0.2588000000000000    0.4238999999999999    0.5330000000000003 # Na1
-  0.4999999999999999    0.0000000000000000    0.6699999999999999 # Na2
-  0.5761000000000001    0.2588000000000000    0.5330000000000003 # Na3
-  0.7412000000000001    0.5761000000000001    0.5330000000000003 # Na4
-  0.4238999999999999    0.7412000000000001    0.5330000000000003 # Na5
-  0.0000000000000000    0.4999999999999999    0.6699999999999999 # Na6
diff --git a/test/functional/python/data/tetragonal/POSCAR-075-2 b/test/functional/python/data/tetragonal/POSCAR-075-2
deleted file mode 100644
index 011c0f2fe..000000000
--- a/test/functional/python/data/tetragonal/POSCAR-075-2
+++ /dev/null
@@ -1,67 +0,0 @@
-$cell vectors
-1.0
-  9.1969956724273310    0.0000000000000000    0.0000000000000000
-  0.0000000000000000    9.1969956724273310    0.0000000000000000
-  0.0000000000000000    0.0000000000000000   20.5049903515409824
- 48 12
-Direct
-  0.2222000000000000    0.0975000000000003    0.9990000000000000 # Te1
-  0.0906000000000001    0.2432999999999997    0.1683000000000000 # Te2
-  0.2470999999999998    0.0855000000000000    0.3292999999999999 # Te3
-  0.0979000000000001    0.2194000000000005    0.5000000000000001 # Te4
-  0.2433000000000003    0.0913000000000000    0.6680000000000000 # Te5
-  0.0864000000000003    0.2450000000000002    0.8329999999999999 # Te6
-  0.7442000000000002    0.5849000000000004    0.9990000000000000 # Te7
-  0.5944000000000003    0.7346000000000001    0.1626999999999997 # Te8
-  0.7199000000000001    0.5964000000000002    0.3307000000000001 # Te9
-  0.5840000000000002    0.7464000000000000    0.4999000000000000 # Te10
-  0.7339000000000002    0.5940000000000000    0.6623000000000002 # Te11
-  0.5954999999999999    0.7240000000000001    0.8326000000000000 # Te12
-  0.9024999999999999    0.2222000000000005    0.9990000000000000 # Te13
-  0.7567000000000000    0.0906000000000001    0.1683000000000000 # Te14
-  0.9144999999999998    0.2471000000000003    0.3292999999999999 # Te15
-  0.7806000000000003    0.0979000000000001    0.5000000000000001 # Te16
-  0.9087000000000003    0.2433000000000003    0.6680000000000000 # Te17
-  0.7550000000000001    0.0864000000000003    0.8329999999999999 # Te18
-  0.4151000000000004    0.7442000000000002    0.9990000000000000 # Te19
-  0.2654000000000001    0.5944000000000003    0.1626999999999997 # Te20
-  0.4036000000000000    0.7199000000000001    0.3307000000000001 # Te21
-  0.2536000000000002    0.5840000000000002    0.4999000000000000 # Te22
-  0.4060000000000003    0.7339000000000002    0.6623000000000002 # Te23
-  0.2760000000000001    0.5955000000000005    0.8326000000000000 # Te24
-  0.7778000000000003    0.9024999999999999    0.9990000000000000 # Te25
-  0.9094000000000001    0.7567000000000000    0.1683000000000000 # Te26
-  0.7528999999999998    0.9144999999999998    0.3292999999999999 # Te27
-  0.9021000000000001    0.7806000000000003    0.5000000000000001 # Te28
-  0.7567000000000000    0.9087000000000003    0.6680000000000000 # Te29
-  0.9136000000000000    0.7550000000000001    0.8329999999999999 # Te30
-  0.2558000000000000    0.4151000000000004    0.9990000000000000 # Te31
-  0.4056000000000000    0.2654000000000001    0.1626999999999997 # Te32
-  0.2801000000000002    0.4036000000000000    0.3307000000000001 # Te33
-  0.4160000000000001    0.2536000000000002    0.4999000000000000 # Te34
-  0.2660999999999999    0.4060000000000003    0.6623000000000002 # Te35
-  0.4045000000000003    0.2760000000000001    0.8326000000000000 # Te36
-  0.0975000000000003    0.7778000000000003    0.9990000000000000 # Te37
-  0.2432999999999997    0.9094000000000001    0.1683000000000000 # Te38
-  0.0855000000000000    0.7528999999999998    0.3292999999999999 # Te39
-  0.2193999999999999    0.9021000000000001    0.5000000000000001 # Te40
-  0.0913000000000000    0.7567000000000000    0.6680000000000000 # Te41
-  0.2450000000000002    0.9136000000000000    0.8329999999999999 # Te42
-  0.5848999999999999    0.2558000000000000    0.9990000000000000 # Te43
-  0.7346000000000001    0.4056000000000000    0.1626999999999997 # Te44
-  0.5964000000000002    0.2801000000000002    0.3307000000000001 # Te45
-  0.7464000000000000    0.4160000000000001    0.4999000000000000 # Te46
-  0.5940000000000000    0.2660999999999999    0.6623000000000002 # Te47
-  0.7240000000000001    0.4045000000000003    0.8326000000000000 # Te48
-  0.0000000000000000    0.0000000000000000    0.0969000000000000 # Nb1
-  0.0000000000000000    0.0000000000000000    0.2516999999999999 # Nb2
-  0.0000000000000000    0.0000000000000000    0.4013999999999999 # Nb3
-  0.0000000000000000    0.0000000000000000    0.5929000000000001 # Nb4
-  0.0000000000000000    0.0000000000000000    0.7512000000000001 # Nb5
-  0.0000000000000000    0.0000000000000000    0.9067000000000001 # Nb6
-  0.5000000000000000    0.5000000000000000    0.0773999999999998 # Nb7
-  0.5000000000000000    0.5000000000000000    0.2375999999999998 # Nb8
-  0.5000000000000000    0.5000000000000000    0.4285999999999999 # Nb9
-  0.5000000000000000    0.5000000000000000    0.5778000000000000 # Nb10
-  0.5000000000000000    0.5000000000000000    0.7349999999999999 # Nb11
-  0.5000000000000000    0.5000000000000000    0.9250000000000002 # Nb12
diff --git a/test/functional/python/data/tetragonal/POSCAR-076 b/test/functional/python/data/tetragonal/POSCAR-076
deleted file mode 100644
index ddb93b13e..000000000
--- a/test/functional/python/data/tetragonal/POSCAR-076
+++ /dev/null
@@ -1,23 +0,0 @@
-$cell vectors
-1.0
-  3.9809981267732071    0.0000000000000000    0.0000000000000000
-  0.0000000000000000    3.9809981267732071    0.0000000000000000
-  0.0000000000000000    0.0000000000000000   15.3499927771838127
- 4 4 8
-Direct
-  0.1525000000000006    0.1538999999999999    0.8750000000000002 # La1
-  0.8461000000000001    0.1525000000000006    0.1250000000000001 # La2
-  0.8475000000000008    0.8461000000000001    0.3750000000000001 # La3
-  0.1538999999999999    0.8475000000000008    0.6250000000000002 # La4
-  0.3422000000000004    0.3481000000000001    0.4687000000000001 # Rh1
-  0.6518999999999999    0.3422000000000004    0.7187000000000001 # Rh2
-  0.6578000000000008    0.6519000000000011    0.9687000000000002 # Rh3
-  0.3481000000000001    0.6578000000000008    0.2187000000000000 # Rh4
-  0.6430000000000000    0.3270000000000001    0.5840000000000000 # C1
-  0.8530000000000008    0.3590000000000006    0.5160000000000000 # C2
-  0.6729999999999999    0.6430000000000000    0.8340000000000001 # C3
-  0.6410000000000007    0.8530000000000008    0.7660000000000001 # C4
-  0.3569999999999999    0.6729999999999999    0.0840000000000002 # C5
-  0.1470000000000006    0.6410000000000007    0.0159999999999999 # C6
-  0.3270000000000001    0.3569999999999999    0.3340000000000000 # C7
-  0.3590000000000006    0.1470000000000006    0.2660000000000000 # C8
diff --git a/test/functional/python/data/tetragonal/POSCAR-076-2 b/test/functional/python/data/tetragonal/POSCAR-076-2
deleted file mode 100644
index 90ac4305c..000000000
--- a/test/functional/python/data/tetragonal/POSCAR-076-2
+++ /dev/null
@@ -1,43 +0,0 @@
-$cell vectors
-1.0
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-  0.0000000000000000    8.4479960248631158    0.0000000000000000
-  0.0000000000000000    0.0000000000000000   14.9119929832811131
- 12 4 20
-Direct
-  0.9942000000000004    0.8074000000000005    0.8029999999999998 # Tl1
-  0.1212000000000002    0.3198000000000004    0.8785999999999998 # Tl2
-  0.6216000000000004    0.1804000000000001    0.8210999999999999 # Tl3
-  0.1926000000000000    0.9942000000000004    0.0529999999999999 # Tl4
-  0.6802000000000004    0.1212000000000002    0.1285999999999999 # Tl5
-  0.8196000000000006    0.6216000000000004    0.0710999999999999 # Tl6
-  0.0058000000000003    0.1926000000000000    0.3030000000000000 # Tl7
-  0.8788000000000005    0.6802000000000004    0.3786000000000000 # Tl8
-  0.3784000000000002    0.8196000000000006    0.3211000000000001 # Tl9
-  0.8074000000000005    0.0058000000000003    0.5530000000000002 # Tl10
-  0.3198000000000004    0.8788000000000005    0.6286000000000002 # Tl11
-  0.1804000000000001    0.3784000000000002    0.5711000000000002 # Tl12
-  0.4940000000000005    0.6936000000000004    0.8963000000000001 # Pb1
-  0.3064000000000002    0.4939999999999998    0.1463000000000001 # Pb2
-  0.5060000000000001    0.3064000000000002    0.3963000000000002 # Pb3
-  0.6936000000000004    0.5060000000000001    0.6463000000000000 # Pb4
-  0.3370000000000002    0.1570000000000004    0.2310000000000001 # Cl1
-  0.6870000000000003    0.0080000000000001    0.3539999999999999 # Cl2
-  0.0259999999999998    0.8390000000000002    0.2100000000000000 # Cl3
-  0.5280000000000005    0.6500000000000007    0.5079999999999998 # Cl4
-  0.4899999999999998    0.8060000000000006    0.1079999999999999 # Cl5
-  0.8430000000000003    0.3370000000000002    0.4809999999999998 # Cl6
-  0.9920000000000004    0.6870000000000003    0.6039999999999999 # Cl7
-  0.1610000000000004    0.0259999999999998    0.4600000000000000 # Cl8
-  0.3500000000000000    0.5280000000000005    0.7580000000000000 # Cl9
-  0.1940000000000000    0.4900000000000005    0.3580000000000001 # Cl10
-  0.6630000000000005    0.8430000000000003    0.7310000000000000 # Cl11
-  0.3130000000000004    0.9920000000000004    0.8540000000000002 # Cl12
-  0.9740000000000003    0.1610000000000004    0.7099999999999999 # Cl13
-  0.4720000000000001    0.3500000000000000    0.0080000000000000 # Cl14
-  0.5100000000000002    0.1940000000000000    0.6080000000000001 # Cl15
-  0.1570000000000004    0.6630000000000005    0.9809999999999997 # Cl16
-  0.0080000000000001    0.3129999999999998    0.1040000000000001 # Cl17
-  0.8390000000000002    0.9740000000000009    0.9599999999999999 # Cl18
-  0.6500000000000007    0.4720000000000001    0.2580000000000001 # Cl19
-  0.8060000000000006    0.5100000000000002    0.8579999999999999 # Cl20
diff --git a/test/functional/python/data/tetragonal/POSCAR-077 b/test/functional/python/data/tetragonal/POSCAR-077
deleted file mode 100644
index 9305b67e3..000000000
--- a/test/functional/python/data/tetragonal/POSCAR-077
+++ /dev/null
@@ -1,119 +0,0 @@
-$cell vectors
-1.0
- 11.1639947468716674    0.0000000000000000    0.0000000000000000
-  0.0000000000000000   11.1639947468716674    0.0000000000000000
-  0.0000000000000000    0.0000000000000000   10.6379949943766423
- 8 12 16 28 48
-Direct
-  0.9138999999999998    0.0860000000000001    0.2148000000000002 # Cu1
-  0.5851000000000000    0.4148000000000002    0.0551999999999998 # Cu2
-  0.9140000000000000    0.9138999999999998    0.7147999999999999 # Cu3
-  0.5851999999999999    0.5851000000000000    0.5551999999999999 # Cu4
-  0.0861000000000001    0.9140000000000000    0.2148000000000002 # Cu5
-  0.4149000000000002    0.5851999999999999    0.0551999999999998 # Cu6
-  0.0860000000000001    0.0861000000000001    0.7147999999999999 # Cu7
-  0.4147999999999996    0.4149000000000002    0.5551999999999999 # Cu8
-  0.1225000000000000    0.1225000000000000    0.1574000000000001 # S1
-  0.6244000000000000    0.6244000000000000    0.9979999999999996 # S2
-  0.6947000000000002    0.3052000000000002    0.9119999999999997 # S3
-  0.8775000000000001    0.1225000000000000    0.6573999999999998 # S4
-  0.3756000000000000    0.6244000000000000    0.4979999999999999 # S5
-  0.6948000000000002    0.6947000000000002    0.4120000000000001 # S6
-  0.8775000000000001    0.8775000000000001    0.1574000000000001 # S7
-  0.3756000000000000    0.3756000000000000    0.9979999999999996 # S8
-  0.3052999999999998    0.6948000000000002    0.9119999999999997 # S9
-  0.1225000000000000    0.8775000000000001    0.6573999999999998 # S10
-  0.6244000000000000    0.3756000000000000    0.4979999999999999 # S11
-  0.3051999999999998    0.3053000000000003    0.4120000000000001 # S12
-  0.8907000000000003    0.1093000000000003    0.3934000000000000 # N1
-  0.6088000000000002    0.3911999999999998    0.2347000000000000 # N2
-  0.8233999999999996    0.1765999999999998    0.0901999999999998 # N3
-  1.0000000000000000    0.5000000000000000    0.2422000000000001 # N4
-  0.8907000000000003    0.8907000000000003    0.8933999999999996 # N5
-  0.6088000000000002    0.6088000000000002    0.7346999999999998 # N6
-  0.8233999999999996    0.8233999999999996    0.5901999999999999 # N7
-  0.5000000000000000    1.0000000000000000    0.7421999999999997 # N8
-  0.1092999999999998    0.8907000000000003    0.3934000000000000 # N9
-  0.3911999999999998    0.6088000000000002    0.2347000000000000 # N10
-  0.1766000000000003    0.8233999999999996    0.0901999999999998 # N11
-  0.1092999999999998    0.1093000000000003    0.8933999999999996 # N12
-  0.3911999999999998    0.3911999999999998    0.7346999999999998 # N13
-  0.1765999999999998    0.1766000000000003    0.5901999999999999 # N14
-  0.0000000000000000    0.5000000000000000    0.7421999999999997 # N15
-  0.5000000000000000    0.0000000000000000    0.2422000000000001 # N16
-  0.1132999999999998    0.1132999999999998    0.0014999999999998 # C1
-  0.6142000000000000    0.6142000000000000    0.8419999999999997 # C2
-  0.7715000000000002    0.2285000000000000    0.0164999999999999 # C3
-  1.0434000000000001    0.6011999999999998    0.3208999999999999 # C4
-  1.1005000000000003    0.4577000000000002    0.1612000000000001 # C5
-  0.8867000000000002    0.1132999999999998    0.5015000000000001 # C6
-  0.3858000000000000    0.6142000000000000    0.3419999999999996 # C7
-  0.7715000000000002    0.7715000000000002    0.5165000000000001 # C8
-  0.3988000000000002    1.0434000000000005    0.8208999999999995 # C9
-  0.5422999999999998    1.1005000000000003    0.6611999999999998 # C10
-  0.8867000000000002    0.8867000000000002    0.0014999999999998 # C11
-  0.3858000000000000    0.3858000000000000    0.8419999999999997 # C12
-  0.2285000000000000    0.7715000000000002    0.0164999999999999 # C13
-  0.9565999999999999    0.3988000000000002    0.3208999999999999 # C14
-  0.8994999999999999    0.5422999999999998    0.1612000000000001 # C15
-  0.1133000000000002    0.8867000000000002    0.5015000000000001 # C16
-  0.6142000000000000    0.3858000000000000    0.3419999999999996 # C17
-  0.2285000000000000    0.2285000000000000    0.5165000000000001 # C18
-  0.6012000000000003    0.9565999999999999    0.8208999999999995 # C19
-  0.4577000000000002    0.8994999999999999    0.6611999999999998 # C20
- -0.0434000000000001    0.6011999999999998    0.8208999999999995 # C21
- -0.1005000000000001    0.4577000000000002    0.6611999999999998 # C22
-  0.0434000000000001    0.3988000000000002    0.8208999999999995 # C23
-  0.1005000000000001    0.5422999999999998    0.6611999999999998 # C24
-  0.3988000000000002   -0.0434000000000001    0.3208999999999999 # C25
-  0.5422999999999998   -0.1005000000000001    0.1612000000000001 # C26
-  0.6011999999999998    0.0434000000000001    0.3208999999999999 # C27
-  0.4577000000000002    0.1005000000000001    0.1612000000000001 # C28
-  1.1097999999999999    0.5764000000000001    0.3705000000000000 # H1
-  1.0671000000000002    0.6654000000000001    0.2675999999999998 # H2
-  0.9805000000000001    0.6272000000000002    0.3744999999999999 # H3
-  1.0765000000000002    0.3916999999999999    0.1106000000000002 # H4
-  1.1234999999999997    0.5225000000000000    0.1084999999999999 # H5
-  1.1665000000000003    0.4348000000000000    0.2124999999999999 # H6
-  0.4236000000000003    1.1097999999999999    0.8704999999999996 # H7
-  0.3346000000000000    1.0671000000000002    0.7675999999999999 # H8
-  0.3728000000000003    0.9805000000000001    0.8744999999999995 # H9
-  0.6083000000000001    1.0765000000000002    0.6105999999999998 # H10
-  0.4775000000000000    1.1234999999999997    0.6084999999999996 # H11
-  0.5651999999999999    1.1665000000000003    0.7124999999999996 # H12
-  0.8902000000000002    0.4235999999999998    0.3705000000000000 # H13
-  0.9329000000000003    0.3346000000000000    0.2675999999999998 # H14
-  1.0194999999999996    0.3727999999999999    0.3744999999999999 # H15
-  0.9234999999999999    0.6083000000000001    0.1106000000000002 # H16
-  0.8764999999999997    0.4775000000000000    0.1084999999999999 # H17
-  0.8334999999999997    0.5651999999999999    0.2124999999999999 # H18
-  0.5764000000000001    0.8902000000000002    0.8704999999999996 # H19
-  0.6654000000000001    0.9329000000000006    0.7675999999999999 # H20
-  0.6272000000000002    1.0194999999999996    0.8744999999999995 # H21
-  0.3916999999999999    0.9234999999999999    0.6105999999999998 # H22
-  0.5225000000000000    0.8764999999999997    0.6084999999999996 # H23
-  0.4348000000000000    0.8334999999999997    0.7124999999999996 # H24
- -0.1097999999999999    0.5764000000000001    0.8704999999999996 # H25
- -0.0671000000000000    0.6654000000000001    0.7675999999999999 # H26
-  0.0195000000000003    0.6272000000000002    0.8744999999999995 # H27
- -0.0764999999999997    0.3916999999999999    0.6105999999999998 # H28
- -0.1234999999999998    0.5225000000000000    0.6084999999999996 # H29
- -0.1665000000000003    0.4348000000000000    0.7124999999999996 # H30
-  0.1097999999999999    0.4236000000000003    0.8704999999999996 # H31
-  0.0671000000000000    0.3346000000000000    0.7675999999999999 # H32
- -0.0194999999999998    0.3727999999999999    0.8744999999999995 # H33
-  0.0765000000000002    0.6083000000000001    0.6105999999999998 # H34
-  0.1235000000000002    0.4775000000000000    0.6084999999999996 # H35
-  0.1665000000000003    0.5651999999999999    0.7124999999999996 # H36
-  0.4235999999999998   -0.1097999999999999    0.3705000000000000 # H37
-  0.3346000000000000   -0.0671000000000000    0.2675999999999998 # H38
-  0.3727999999999999    0.0194999999999998    0.3744999999999999 # H39
-  0.6083000000000001   -0.0765000000000002    0.1106000000000002 # H40
-  0.4775000000000000   -0.1234999999999998    0.1084999999999999 # H41
-  0.5651999999999999   -0.1665000000000003    0.2124999999999999 # H42
-  0.5764000000000001    0.1097999999999999    0.3705000000000000 # H43
-  0.6654000000000001    0.0671000000000000    0.2675999999999998 # H44
-  0.6272000000000002   -0.0194999999999998    0.3744999999999999 # H45
-  0.3916999999999999    0.0765000000000002    0.1106000000000002 # H46
-  0.5225000000000000    0.1235000000000002    0.1084999999999999 # H47
-  0.4348000000000000    0.1665000000000003    0.2124999999999999 # H48
diff --git a/test/functional/python/data/tetragonal/POSCAR-077-2 b/test/functional/python/data/tetragonal/POSCAR-077-2
deleted file mode 100644
index 6efc34ca6..000000000
--- a/test/functional/python/data/tetragonal/POSCAR-077-2
+++ /dev/null
@@ -1,79 +0,0 @@
-$cell vectors
-1.0
-  7.9799962450766673    0.0000000000000000    0.0000000000000000
-  0.0000000000000000    7.9799962450766673    0.0000000000000000
-  0.0000000000000000    0.0000000000000000    9.7799953981014784
- 16 24 32
-Direct
-  0.2499999999999999    0.2499999999999999    0.5180000000000000 # N1
-  0.2499999999999999    0.2499999999999999    0.0179999999999998 # N2
-  0.0000000000000000    0.0000000000000000    0.2500000000000002 # N3
-  0.4999999999999998    0.0000000000000000    0.2500000000000002 # N4
-  0.5000000000000004    0.5000000000000004    0.2500000000000002 # N5
-  0.0000000000000000    0.5000000000000004    0.2500000000000002 # N6
-  0.7500000000000003    0.2499999999999999    0.0179999999999998 # N7
-  0.7500000000000003    0.2499999999999999    0.5180000000000000 # N8
-  0.0000000000000000    0.0000000000000000    0.7500000000000000 # N9
-  0.0000000000000000    0.5000000000000004    0.7500000000000000 # N10
-  0.5000000000000004    0.5000000000000004    0.7500000000000000 # N11
-  0.5000000000000004    0.0000000000000000    0.7500000000000000 # N12
-  0.7500000000000003    0.7500000000000003    0.5180000000000000 # N13
-  0.7500000000000003    0.7500000000000003    0.0179999999999998 # N14
-  0.2499999999999999    0.7500000000000003    0.0179999999999998 # N15
-  0.2499999999999999    0.7500000000000003    0.5180000000000000 # N16
-  0.1200000000000002    0.2700000000000001    0.4559999999999999 # O1
-  0.3800000000000002    0.2300000000000003    0.4559999999999999 # O2
-  0.2499999999999999    0.2499999999999999    0.6420000000000000 # O3
-  0.1200000000000002    0.2300000000000003   -0.0439999999999999 # O4
-  0.3800000000000002    0.2700000000000001   -0.0439999999999999 # O5
-  0.2499999999999999    0.2499999999999999    0.1420000000000002 # O6
-  0.7300000000000000    0.1200000000000002   -0.0439999999999999 # O7
-  0.7699999999999999    0.3800000000000002   -0.0439999999999999 # O8
-  0.7500000000000003    0.2499999999999999    0.1419999999999997 # O9
-  0.7699999999999999    0.1200000000000002    0.4559999999999999 # O10
-  0.7300000000000000    0.3800000000000002    0.4559999999999999 # O11
-  0.7500000000000003    0.2499999999999999    0.6420000000000000 # O12
-  0.8800000000000000    0.7300000000000000    0.4559999999999999 # O13
-  0.6200000000000000    0.7699999999999999    0.4559999999999999 # O14
-  0.7500000000000003    0.7500000000000003    0.6420000000000000 # O15
-  0.8800000000000000    0.7699999999999999   -0.0439999999999999 # O16
-  0.6200000000000000    0.7300000000000000   -0.0439999999999999 # O17
-  0.7500000000000003    0.7500000000000003    0.1420000000000002 # O18
-  0.2700000000000001    0.8800000000000000   -0.0439999999999999 # O19
-  0.2300000000000003    0.6200000000000000   -0.0439999999999999 # O20
-  0.2499999999999999    0.7500000000000003    0.1419999999999997 # O21
-  0.2300000000000003    0.8800000000000000    0.4559999999999999 # O22
-  0.2700000000000001    0.6200000000000000    0.4559999999999999 # O23
-  0.2499999999999999    0.7500000000000003    0.6420000000000000 # O24
-  0.0760000000000003    0.0760000000000003    0.1899999999999997 # H1
-  0.0760000000000003   -0.0759999999999997    0.3100000000000001 # H2
-  0.5760000000000001    0.0760000000000003    0.1899999999999997 # H3
-  0.4240000000000001    0.0760000000000003    0.3100000000000001 # H4
-  0.4240000000000001    0.4240000000000001    0.3100000000000001 # H5
-  0.4240000000000001    0.5760000000000001    0.1899999999999997 # H6
- -0.0759999999999997    0.4240000000000001    0.3100000000000001 # H7
- -0.0759999999999997    0.5760000000000001    0.1899999999999997 # H8
- -0.0759999999999997    0.0760000000000003    0.6900000000000002 # H9
-  0.0760000000000003    0.0760000000000003    0.8100000000000003 # H10
- -0.0759999999999997    0.5760000000000001    0.6900000000000002 # H11
- -0.0759999999999997    0.4240000000000001    0.8100000000000003 # H12
-  0.5760000000000001    0.4240000000000001    0.8100000000000003 # H13
-  0.4240000000000001    0.4240000000000001    0.6900000000000002 # H14
-  0.5760000000000001   -0.0759999999999997    0.8100000000000003 # H15
-  0.4240000000000001   -0.0759999999999997    0.6900000000000002 # H16
- -0.0760000000000003   -0.0760000000000003    0.1899999999999997 # H17
- -0.0760000000000003    0.0760000000000003    0.3100000000000001 # H18
-  0.4240000000000001   -0.0760000000000003    0.1899999999999997 # H19
-  0.5760000000000001   -0.0759999999999997    0.3100000000000001 # H20
-  0.5760000000000001    0.5760000000000001    0.3100000000000001 # H21
-  0.5760000000000001    0.4240000000000001    0.1899999999999997 # H22
-  0.0760000000000003    0.5760000000000001    0.3100000000000001 # H23
-  0.0760000000000003    0.4240000000000001    0.1899999999999997 # H24
-  0.0760000000000003   -0.0759999999999997    0.6900000000000002 # H25
- -0.0759999999999997   -0.0759999999999997    0.8100000000000003 # H26
-  0.0760000000000003    0.4240000000000001    0.6900000000000002 # H27
-  0.0760000000000003    0.5760000000000001    0.8100000000000003 # H28
-  0.4240000000000001    0.5760000000000001    0.8100000000000003 # H29
-  0.5760000000000001    0.5760000000000001    0.6900000000000002 # H30
-  0.4240000000000001    0.0760000000000003    0.8100000000000003 # H31
-  0.5760000000000001    0.0760000000000003    0.6900000000000002 # H32
diff --git a/test/functional/python/data/tetragonal/POSCAR-077-3 b/test/functional/python/data/tetragonal/POSCAR-077-3
deleted file mode 100644
index 9305b67e3..000000000
--- a/test/functional/python/data/tetragonal/POSCAR-077-3
+++ /dev/null
@@ -1,119 +0,0 @@
-$cell vectors
-1.0
- 11.1639947468716674    0.0000000000000000    0.0000000000000000
-  0.0000000000000000   11.1639947468716674    0.0000000000000000
-  0.0000000000000000    0.0000000000000000   10.6379949943766423
- 8 12 16 28 48
-Direct
-  0.9138999999999998    0.0860000000000001    0.2148000000000002 # Cu1
-  0.5851000000000000    0.4148000000000002    0.0551999999999998 # Cu2
-  0.9140000000000000    0.9138999999999998    0.7147999999999999 # Cu3
-  0.5851999999999999    0.5851000000000000    0.5551999999999999 # Cu4
-  0.0861000000000001    0.9140000000000000    0.2148000000000002 # Cu5
-  0.4149000000000002    0.5851999999999999    0.0551999999999998 # Cu6
-  0.0860000000000001    0.0861000000000001    0.7147999999999999 # Cu7
-  0.4147999999999996    0.4149000000000002    0.5551999999999999 # Cu8
-  0.1225000000000000    0.1225000000000000    0.1574000000000001 # S1
-  0.6244000000000000    0.6244000000000000    0.9979999999999996 # S2
-  0.6947000000000002    0.3052000000000002    0.9119999999999997 # S3
-  0.8775000000000001    0.1225000000000000    0.6573999999999998 # S4
-  0.3756000000000000    0.6244000000000000    0.4979999999999999 # S5
-  0.6948000000000002    0.6947000000000002    0.4120000000000001 # S6
-  0.8775000000000001    0.8775000000000001    0.1574000000000001 # S7
-  0.3756000000000000    0.3756000000000000    0.9979999999999996 # S8
-  0.3052999999999998    0.6948000000000002    0.9119999999999997 # S9
-  0.1225000000000000    0.8775000000000001    0.6573999999999998 # S10
-  0.6244000000000000    0.3756000000000000    0.4979999999999999 # S11
-  0.3051999999999998    0.3053000000000003    0.4120000000000001 # S12
-  0.8907000000000003    0.1093000000000003    0.3934000000000000 # N1
-  0.6088000000000002    0.3911999999999998    0.2347000000000000 # N2
-  0.8233999999999996    0.1765999999999998    0.0901999999999998 # N3
-  1.0000000000000000    0.5000000000000000    0.2422000000000001 # N4
-  0.8907000000000003    0.8907000000000003    0.8933999999999996 # N5
-  0.6088000000000002    0.6088000000000002    0.7346999999999998 # N6
-  0.8233999999999996    0.8233999999999996    0.5901999999999999 # N7
-  0.5000000000000000    1.0000000000000000    0.7421999999999997 # N8
-  0.1092999999999998    0.8907000000000003    0.3934000000000000 # N9
-  0.3911999999999998    0.6088000000000002    0.2347000000000000 # N10
-  0.1766000000000003    0.8233999999999996    0.0901999999999998 # N11
-  0.1092999999999998    0.1093000000000003    0.8933999999999996 # N12
-  0.3911999999999998    0.3911999999999998    0.7346999999999998 # N13
-  0.1765999999999998    0.1766000000000003    0.5901999999999999 # N14
-  0.0000000000000000    0.5000000000000000    0.7421999999999997 # N15
-  0.5000000000000000    0.0000000000000000    0.2422000000000001 # N16
-  0.1132999999999998    0.1132999999999998    0.0014999999999998 # C1
-  0.6142000000000000    0.6142000000000000    0.8419999999999997 # C2
-  0.7715000000000002    0.2285000000000000    0.0164999999999999 # C3
-  1.0434000000000001    0.6011999999999998    0.3208999999999999 # C4
-  1.1005000000000003    0.4577000000000002    0.1612000000000001 # C5
-  0.8867000000000002    0.1132999999999998    0.5015000000000001 # C6
-  0.3858000000000000    0.6142000000000000    0.3419999999999996 # C7
-  0.7715000000000002    0.7715000000000002    0.5165000000000001 # C8
-  0.3988000000000002    1.0434000000000005    0.8208999999999995 # C9
-  0.5422999999999998    1.1005000000000003    0.6611999999999998 # C10
-  0.8867000000000002    0.8867000000000002    0.0014999999999998 # C11
-  0.3858000000000000    0.3858000000000000    0.8419999999999997 # C12
-  0.2285000000000000    0.7715000000000002    0.0164999999999999 # C13
-  0.9565999999999999    0.3988000000000002    0.3208999999999999 # C14
-  0.8994999999999999    0.5422999999999998    0.1612000000000001 # C15
-  0.1133000000000002    0.8867000000000002    0.5015000000000001 # C16
-  0.6142000000000000    0.3858000000000000    0.3419999999999996 # C17
-  0.2285000000000000    0.2285000000000000    0.5165000000000001 # C18
-  0.6012000000000003    0.9565999999999999    0.8208999999999995 # C19
-  0.4577000000000002    0.8994999999999999    0.6611999999999998 # C20
- -0.0434000000000001    0.6011999999999998    0.8208999999999995 # C21
- -0.1005000000000001    0.4577000000000002    0.6611999999999998 # C22
-  0.0434000000000001    0.3988000000000002    0.8208999999999995 # C23
-  0.1005000000000001    0.5422999999999998    0.6611999999999998 # C24
-  0.3988000000000002   -0.0434000000000001    0.3208999999999999 # C25
-  0.5422999999999998   -0.1005000000000001    0.1612000000000001 # C26
-  0.6011999999999998    0.0434000000000001    0.3208999999999999 # C27
-  0.4577000000000002    0.1005000000000001    0.1612000000000001 # C28
-  1.1097999999999999    0.5764000000000001    0.3705000000000000 # H1
-  1.0671000000000002    0.6654000000000001    0.2675999999999998 # H2
-  0.9805000000000001    0.6272000000000002    0.3744999999999999 # H3
-  1.0765000000000002    0.3916999999999999    0.1106000000000002 # H4
-  1.1234999999999997    0.5225000000000000    0.1084999999999999 # H5
-  1.1665000000000003    0.4348000000000000    0.2124999999999999 # H6
-  0.4236000000000003    1.1097999999999999    0.8704999999999996 # H7
-  0.3346000000000000    1.0671000000000002    0.7675999999999999 # H8
-  0.3728000000000003    0.9805000000000001    0.8744999999999995 # H9
-  0.6083000000000001    1.0765000000000002    0.6105999999999998 # H10
-  0.4775000000000000    1.1234999999999997    0.6084999999999996 # H11
-  0.5651999999999999    1.1665000000000003    0.7124999999999996 # H12
-  0.8902000000000002    0.4235999999999998    0.3705000000000000 # H13
-  0.9329000000000003    0.3346000000000000    0.2675999999999998 # H14
-  1.0194999999999996    0.3727999999999999    0.3744999999999999 # H15
-  0.9234999999999999    0.6083000000000001    0.1106000000000002 # H16
-  0.8764999999999997    0.4775000000000000    0.1084999999999999 # H17
-  0.8334999999999997    0.5651999999999999    0.2124999999999999 # H18
-  0.5764000000000001    0.8902000000000002    0.8704999999999996 # H19
-  0.6654000000000001    0.9329000000000006    0.7675999999999999 # H20
-  0.6272000000000002    1.0194999999999996    0.8744999999999995 # H21
-  0.3916999999999999    0.9234999999999999    0.6105999999999998 # H22
-  0.5225000000000000    0.8764999999999997    0.6084999999999996 # H23
-  0.4348000000000000    0.8334999999999997    0.7124999999999996 # H24
- -0.1097999999999999    0.5764000000000001    0.8704999999999996 # H25
- -0.0671000000000000    0.6654000000000001    0.7675999999999999 # H26
-  0.0195000000000003    0.6272000000000002    0.8744999999999995 # H27
- -0.0764999999999997    0.3916999999999999    0.6105999999999998 # H28
- -0.1234999999999998    0.5225000000000000    0.6084999999999996 # H29
- -0.1665000000000003    0.4348000000000000    0.7124999999999996 # H30
-  0.1097999999999999    0.4236000000000003    0.8704999999999996 # H31
-  0.0671000000000000    0.3346000000000000    0.7675999999999999 # H32
- -0.0194999999999998    0.3727999999999999    0.8744999999999995 # H33
-  0.0765000000000002    0.6083000000000001    0.6105999999999998 # H34
-  0.1235000000000002    0.4775000000000000    0.6084999999999996 # H35
-  0.1665000000000003    0.5651999999999999    0.7124999999999996 # H36
-  0.4235999999999998   -0.1097999999999999    0.3705000000000000 # H37
-  0.3346000000000000   -0.0671000000000000    0.2675999999999998 # H38
-  0.3727999999999999    0.0194999999999998    0.3744999999999999 # H39
-  0.6083000000000001   -0.0765000000000002    0.1106000000000002 # H40
-  0.4775000000000000   -0.1234999999999998    0.1084999999999999 # H41
-  0.5651999999999999   -0.1665000000000003    0.2124999999999999 # H42
-  0.5764000000000001    0.1097999999999999    0.3705000000000000 # H43
-  0.6654000000000001    0.0671000000000000    0.2675999999999998 # H44
-  0.6272000000000002   -0.0194999999999998    0.3744999999999999 # H45
-  0.3916999999999999    0.0765000000000002    0.1106000000000002 # H46
-  0.5225000000000000    0.1235000000000002    0.1084999999999999 # H47
-  0.4348000000000000    0.1665000000000003    0.2124999999999999 # H48
diff --git a/test/functional/python/data/tetragonal/POSCAR-078 b/test/functional/python/data/tetragonal/POSCAR-078
deleted file mode 100644
index 80cffc978..000000000
--- a/test/functional/python/data/tetragonal/POSCAR-078
+++ /dev/null
@@ -1,115 +0,0 @@
-$cell vectors
-1.0
- 10.8649948875636575    0.0000000000000000    0.0000000000000000
-  0.0000000000000000   10.8649948875636575    0.0000000000000000
-  0.0000000000000000    0.0000000000000053   28.3569866568469990
- 36 16 8 48
-Direct
-  0.8306000000000002    0.5302999999999998    0.0000000000000000 # Hg1
-  0.1995000000000002    0.1106000000000001    0.1977999999999999 # Hg2
-  0.8652999999999998    0.2693999999999996    0.2025000000000000 # Hg3
-  0.0282999999999998    0.2667000000000000    0.0731000000000000 # Hg4
-  0.5629999999999999    0.4907999999999999    0.1933000000000000 # Hg5
-  0.5529999999999999    0.6910999999999999    0.0704999999999999 # Hg6
-  0.4264000000000002    0.8336999999999999    0.1989999999999999 # Hg7
-  0.2410000000000000    0.5758000000000000    0.1322000000000000 # Hg8
-  0.8978000000000000    0.9681999999999997    0.1385000000000001 # Hg9
-  0.4697000000000001    0.8306000000000003    0.7500000000000000 # Hg10
-  0.8894000000000003    0.1994999999999998    0.9477999999999998 # Hg11
-  0.7306000000000001    0.8652999999999998    0.9525000000000000 # Hg12
-  0.7333000000000003    0.0282999999999999    0.8230999999999997 # Hg13
-  0.5092000000000003    0.5629999999999999    0.9433000000000000 # Hg14
-  0.3089000000000001    0.5529999999999999    0.8204999999999999 # Hg15
-  0.1663000000000003    0.4263999999999997    0.9489999999999998 # Hg16
-  0.4242000000000004    0.2410000000000000    0.8822000000000000 # Hg17
-  0.0318000000000001    0.8977999999999999    0.8884999999999998 # Hg18
-  0.1694000000000003    0.4696999999999999    0.5000000000000000 # Hg19
-  0.8005000000000001    0.8894000000000005    0.6977999999999999 # Hg20
-  0.1347000000000001    0.7305999999999998    0.7025000000000000 # Hg21
-  0.9717000000000000    0.7332999999999994    0.5730999999999999 # Hg22
-  0.4370000000000004    0.5091999999999995    0.6932999999999999 # Hg23
-  0.4469999999999999    0.3088999999999998    0.5704999999999999 # Hg24
-  0.5736000000000001    0.1663000000000000    0.6990000000000000 # Hg25
-  0.7590000000000000    0.4242000000000000    0.6321999999999999 # Hg26
-  0.1021999999999999    0.0317999999999998    0.6385000000000001 # Hg27
-  0.5303000000000003    0.1694000000000002    0.2500000000000001 # Hg28
-  0.1106000000000002    0.8004999999999999    0.4477999999999998 # Hg29
-  0.2694000000000003    0.1346999999999999    0.4525000000000001 # Hg30
-  0.2667000000000001    0.9716999999999999    0.3230999999999999 # Hg31
-  0.4908000000000000    0.4369999999999997    0.4433000000000000 # Hg32
-  0.6911000000000004    0.4469999999999997    0.3205000000000001 # Hg33
-  0.8337000000000000    0.5735999999999999    0.4490000000000001 # Hg34
-  0.5758000000000001    0.7589999999999998    0.3821999999999999 # Hg35
-  0.9681999999999998    0.1021999999999997    0.3885000000000000 # Hg36
-  0.6588000000000005    0.6768000000000002    0.9960000000000000 # As1
-  0.9860000000000000    0.3654999999999997    0.9979999999999998 # As2
-  0.4515000000000001    0.6516000000000001    0.1491000000000000 # As3
-  0.0150000000000000    0.1584000000000002    0.1519000000000000 # As4
-  0.3232000000000004    0.6588000000000002    0.7460000000000000 # As5
-  0.6345000000000001    0.9860000000000001    0.7479999999999998 # As6
-  0.3484000000000003    0.4514999999999997    0.8991000000000000 # As7
-  0.8416000000000001    0.0150000000000000    0.9018999999999999 # As8
-  0.3411999999999998    0.3231999999999997    0.4959999999999998 # As9
-  0.0140000000000000    0.6344999999999998    0.4979999999999999 # As10
-  0.5485000000000002    0.3483999999999999    0.6490999999999999 # As11
-  0.9850000000000005    0.8415999999999998    0.6518999999999999 # As12
-  0.6768000000000000    0.3411999999999997    0.2459999999999999 # As13
-  0.3655000000000002    0.0139999999999999    0.2480000000000000 # As14
-  0.6516000000000002    0.5485000000000000    0.3990999999999998 # As15
-  0.1584000000000003    0.9850000000000003    0.4019000000000001 # As16
-  0.2269000000000000    0.8642999999999997    0.0074000000000000 # Bi1
-  0.5702000000000004    0.1880999999999999    0.0616000000000001 # Bi2
-  0.1357000000000002    0.2268999999999997    0.7574000000000000 # Bi3
-  0.8119000000000004    0.5701999999999999    0.8115999999999998 # Bi4
-  0.7730999999999998    0.1356999999999999    0.5074000000000000 # Bi5
-  0.4298000000000001    0.8119000000000002    0.5616000000000000 # Bi6
-  0.8642999999999997    0.7730999999999997    0.2573999999999999 # Bi7
-  0.1880999999999999    0.4298000000000000    0.3115999999999999 # Bi8
-  0.9902000000000004    0.7875000000000002    0.0096000000000000 # Br1
-  0.4844000000000002    0.9570000000000000    0.0178000000000000 # Br2
-  0.0973999999999998    0.8289999999999998    0.2289000000000000 # Br3
-  0.6105000000000002    0.2968999999999995    0.9707999999999999 # Br4
-  0.2947000000000001    0.6044000000000002    0.0233000000000000 # Br5
-  0.8016000000000002    0.0590000000000000    0.0434000000000002 # Br6
-  0.3389000000000000    0.2908000000000000    0.0880000000000001 # Br7
-  0.7049000000000001    0.3860999999999998    0.1000000000000001 # Br8
-  0.2059000000000000    0.9009999999999999    0.1020000000000000 # Br9
-  0.0229000000000000    0.5218000000000000    0.1251000000000000 # Br10
-  0.7928999999999999    0.7640999999999998    0.1457999999999999 # Br11
-  0.5889000000000000    0.0645000000000002    0.1485000000000000 # Br12
-  0.2125000000000002    0.9902000000000001    0.7596000000000003 # Br13
-  0.0430000000000005    0.4843999999999998    0.7678000000000000 # Br14
-  0.1710000000000000    0.0973999999999998    0.9788999999999999 # Br15
-  0.7031000000000004    0.6104999999999998    0.7208000000000000 # Br16
-  0.3956000000000002    0.2946999999999997    0.7732999999999997 # Br17
-  0.9410000000000004    0.8015999999999999    0.7934000000000000 # Br18
-  0.7092000000000003    0.3388999999999996    0.8379999999999999 # Br19
-  0.6139000000000003    0.7049000000000001    0.8499999999999998 # Br20
-  0.0990000000000000    0.2058999999999996    0.8520000000000000 # Br21
-  0.4782000000000003    0.0228999999999996    0.8750999999999999 # Br22
-  0.2359000000000001    0.7929000000000000    0.8957999999999998 # Br23
-  0.9355000000000001    0.5889000000000001    0.8984999999999999 # Br24
-  0.0098000000000001    0.2125000000000000    0.5096000000000001 # Br25
-  0.5156000000000002    0.0430000000000007    0.5178000000000000 # Br26
-  0.9026000000000002    0.1710000000000001    0.7288999999999999 # Br27
-  0.3895000000000002    0.7031000000000002    0.4708000000000001 # Br28
-  0.7053000000000004    0.3955999999999999    0.5232999999999999 # Br29
-  0.1984000000000002    0.9410000000000002    0.5433999999999999 # Br30
-  0.6611000000000005    0.7091999999999999    0.5880000000000001 # Br31
-  0.2951000000000004    0.6139000000000000    0.5999999999999996 # Br32
-  0.7941000000000003    0.0989999999999997    0.6020000000000000 # Br33
-  0.9770999999999996    0.4781999999999995    0.6250999999999999 # Br34
-  0.2071000000000000    0.2358999999999997    0.6457999999999999 # Br35
-  0.4111000000000004    0.9355000000000004    0.6484999999999999 # Br36
-  0.7875000000000002    0.0098000000000000    0.2595999999999999 # Br37
-  0.9570000000000000    0.5156000000000001    0.2678000000000000 # Br38
-  0.8290000000000000    0.9026000000000000    0.4789000000000000 # Br39
-  0.2969000000000000    0.3894999999999996    0.2208000000000001 # Br40
-  0.6044000000000002    0.7053000000000003    0.2733000000000000 # Br41
-  0.0590000000000000    0.1983999999999997    0.2933999999999999 # Br42
-  0.2908000000000001    0.6610999999999998    0.3379999999999999 # Br43
-  0.3860999999999999    0.2950999999999998    0.3499999999999999 # Br44
-  0.9009999999999999    0.7941000000000000    0.3520000000000000 # Br45
-  0.5218000000000002    0.9770999999999994    0.3751000000000000 # Br46
-  0.7640999999999999    0.2070999999999998    0.3958000000000001 # Br47
-  0.0645000000000002    0.4110999999999997    0.3984999999999999 # Br48
diff --git a/test/functional/python/data/tetragonal/POSCAR-078-2 b/test/functional/python/data/tetragonal/POSCAR-078-2
deleted file mode 100644
index da8e51d98..000000000
--- a/test/functional/python/data/tetragonal/POSCAR-078-2
+++ /dev/null
@@ -1,119 +0,0 @@
-$cell vectors
-1.0
-  7.6289964102368302    0.0000000000000000    0.0000000000000000
-  0.0000000000000000    7.6289964102368302    0.0000000000000000
-  0.0000000000000000    0.0000000000000053   29.4969861204293764
- 16 16 64 4 12
-Direct
-  0.8853999999999995    0.9355999999999999    0.2253000000000001 # Rb1
-  0.7726999999999997    0.5188999999999999    0.1197000000000001 # Rb2
-  0.3801000000000002    0.6350000000000001    0.2382000000000001 # Rb3
-  0.4709000000000002    0.0250999999999998    0.1098999999999999 # Rb4
-  0.0644000000000001    0.8853999999999996    0.9753000000000002 # Rb5
-  0.4811000000000001    0.7726999999999999    0.8697000000000004 # Rb6
-  0.3649999999999999    0.3800999999999995    0.9882000000000001 # Rb7
-  0.9749000000000003    0.4708999999999995    0.8599000000000002 # Rb8
-  0.1146000000000005    0.0643999999999996    0.7253000000000002 # Rb9
-  0.2273000000000004    0.4810999999999997    0.6197000000000000 # Rb10
-  0.6199000000000000    0.3650000000000000    0.7382000000000002 # Rb11
-  0.5291000000000000    0.9748999999999999    0.6099000000000001 # Rb12
-  0.9356000000000000    0.1146000000000002    0.4753000000000000 # Rb13
-  0.5189000000000000    0.2273000000000001    0.3697000000000000 # Rb14
-  0.6350000000000002    0.6198999999999997    0.4882000000000000 # Rb15
-  0.0250999999999999    0.5290999999999998    0.3599000000000001 # Rb16
-  0.4097000000000001    0.1228999999999997    0.2372000000000001 # S1
-  0.8751000000000001    0.4618999999999998    0.2386999999999999 # S2
-  0.3028999999999999    0.5377000000000000    0.1102000000000001 # S3
-  0.9637000000000002    0.0045000000000000    0.1066999999999999 # S4
-  0.8771000000000003    0.4096999999999995    0.9872000000000002 # S5
-  0.5381000000000001    0.8750999999999994    0.9887000000000001 # S6
-  0.4623000000000002    0.3028999999999999    0.8602000000000002 # S7
-  0.9955000000000001    0.9636999999999997    0.8567000000000002 # S8
-  0.5903000000000000    0.8770999999999998    0.7372000000000002 # S9
-  0.1249000000000001    0.5380999999999996    0.7387000000000001 # S10
-  0.6971000000000002    0.4622999999999997    0.6102000000000002 # S11
-  0.0363000000000000    0.9954999999999996    0.6067000000000000 # S12
-  0.1228999999999999    0.5902999999999997    0.4872000000000001 # S13
-  0.4619000000000000    0.1248999999999997    0.4887000000000001 # S14
-  0.5377000000000001    0.6970999999999999    0.3602000000000000 # S15
-  0.0045000000000001    0.0362999999999997    0.3567000000000001 # S16
-  0.3434000000000000    0.2546999999999995    0.2063000000000000 # O1
-  0.2547999999999999    0.0265000000000000    0.2509000000000001 # O2
-  0.5092999999999999    0.2070999999999999    0.2734000000000001 # O3
-  0.5111000000000003   -0.0070000000000001    0.2131000000000002 # O4
-  1.0232999999999997    0.5592999999999996    0.2561000000000000 # O5
-  0.7436999999999997    0.5726000000000003    0.2179000000000000 # O6
-  0.7898999999999998    0.3779999999999995    0.2813000000000001 # O7
-  0.9232000000000000    0.3178999999999998    0.2085000000000001 # O8
-  0.8330000000000000   -0.1065999999999998    0.1279000000000000 # O9
-  1.0867999999999998    0.0721000000000001    0.1408000000000000 # O10
-  1.0685999999999998   -0.0858000000000003    0.0709000000000001 # O11
-  0.8693000000000000    0.1574000000000000    0.0850000000000000 # O12
-  0.1556000000000003    0.4885999999999998    0.1373000000000001 # O13
-  0.4022999999999999    0.3929999999999997    0.0925000000000001 # O14
-  0.2313000000000001    0.6263000000000000    0.0669000000000001 # O15
-  0.4114999999999999    0.6649000000000002    0.1330000000000000 # O16
-  0.7453000000000004    0.3433999999999994    0.9563000000000001 # O17
-  0.9735000000000000    0.2547999999999999    1.0009000000000001 # O18
-  0.7929000000000002    0.5093000000000000    1.0234000000000001 # O19
-  1.0070000000000001    0.5110999999999997    0.9631000000000003 # O20
-  0.4407000000000003    1.0232999999999997    1.0061000000000002 # O21
-  0.4274000000000004    0.7436999999999998    0.9679000000000000 # O22
-  0.6220000000000004    0.7898999999999998    1.0313000000000001 # O23
-  0.6821000000000003    0.9231999999999994    0.9585000000000001 # O24
-  1.1066000000000000    0.8329999999999994    0.8779000000000002 # O25
-  0.9278999999999999    1.0867999999999998    0.8908000000000000 # O26
-  1.0857999999999997    1.0685999999999998    0.8209000000000001 # O27
-  0.8426000000000000    0.8692999999999994    0.8350000000000001 # O28
-  0.5114000000000003    0.1555999999999997    0.8873000000000002 # O29
-  0.6070000000000002    0.4023000000000000    0.8425000000000004 # O30
-  0.3737000000000001    0.2312999999999995    0.8169000000000002 # O31
-  0.3351000000000000    0.4114999999999999    0.8830000000000003 # O32
-  0.6566000000000003    0.7453000000000000    0.7063000000000001 # O33
-  0.7452000000000003    0.9734999999999995    0.7509000000000001 # O34
-  0.4907000000000002    0.7928999999999996    0.7734000000000002 # O35
-  0.4888999999999998    1.0069999999999997    0.7131000000000002 # O36
- -0.0232999999999994    0.4406999999999998    0.7561000000000002 # O37
-  0.2563000000000004    0.4273999999999999    0.7179000000000000 # O38
-  0.2101000000000004    0.6219999999999999    0.7813000000000002 # O39
-  0.0768000000000001    0.6820999999999998    0.7085000000000000 # O40
-  0.1670000000000002    1.1065999999999996    0.6279000000000001 # O41
- -0.0867999999999996    0.9278999999999995    0.6408000000000000 # O42
- -0.0685999999999995    1.0857999999999992    0.5709000000000002 # O43
-  0.1307000000000002    0.8425999999999996    0.5850000000000002 # O44
-  0.8443999999999998    0.5113999999999999    0.6373000000000002 # O45
-  0.5977000000000002    0.6069999999999998    0.5925000000000001 # O46
-  0.7687000000000000    0.3736999999999997    0.5669000000000002 # O47
-  0.5885000000000004    0.3350999999999996    0.6330000000000000 # O48
-  0.2547000000000004    0.6566000000000000    0.4563000000000001 # O49
-  0.0265000000000001    0.7452000000000000    0.5009000000000001 # O50
-  0.2071000000000001    0.4906999999999999    0.5234000000000000 # O51
- -0.0070000000000000    0.4888999999999994    0.4631000000000001 # O52
-  0.5592999999999998   -0.0232999999999998    0.5061000000000001 # O53
-  0.5726000000000004    0.2563000000000000    0.4679000000000001 # O54
-  0.3779999999999997    0.2101000000000000    0.5313000000000000 # O55
-  0.3179000000000000    0.0767999999999997    0.4585000000000000 # O56
- -0.1065999999999998    0.1669999999999999    0.3779000000000001 # O57
-  0.0721000000000002   -0.0867999999999999    0.3908000000000001 # O58
- -0.0858000000000002   -0.0685999999999998    0.3209000000000000 # O59
-  0.1574000000000001    0.1307000000000000    0.3350000000000001 # O60
-  0.4885999999999999    0.8443999999999996    0.3873000000000000 # O61
-  0.3929999999999998    0.5977000000000000    0.3425000000000001 # O62
-  0.6263000000000000    0.7686999999999998    0.3169000000000000 # O63
-  0.6649000000000003    0.5885000000000001    0.3830000000000001 # O64
-  0.1285000000000003    0.2769000000000000    0.1728000000000000 # Li1
-  0.7231000000000000    0.1284999999999996    0.9228000000000003 # Li2
-  0.8715000000000001    0.7230999999999995    0.6728000000000003 # Li3
-  0.2769000000000001    0.8714999999999997    0.4228000000000002 # Li4
-  0.2288000000000002    0.0782000000000001    0.2884000000000001 # H1
-  0.6831999999999999    0.3165999999999997    0.2726000000000001 # H2
-  0.1515999999999999    0.7204999999999999    0.0748000000000001 # H3
-  0.9217999999999998    0.2288000000000001    0.0384000000000000 # H4
-  0.6834000000000002    0.6831999999999998    1.0226000000000000 # H5
-  0.2795000000000003    0.1516000000000000    0.8248000000000000 # H6
-  0.7711999999999999    0.9217999999999998    0.7884000000000002 # H7
-  0.3168000000000003    0.6833999999999997    0.7726000000000000 # H8
-  0.8484000000000003    0.2794999999999999    0.5747999999999999 # H9
-  0.0782000000000003    0.7711999999999996    0.5384000000000001 # H10
-  0.3165999999999999    0.3167999999999999    0.5226000000000001 # H11
-  0.7204999999999999    0.8484000000000000    0.3248000000000001 # H12
diff --git a/test/functional/python/data/tetragonal/POSCAR-079 b/test/functional/python/data/tetragonal/POSCAR-079
deleted file mode 100644
index d82436355..000000000
--- a/test/functional/python/data/tetragonal/POSCAR-079
+++ /dev/null
@@ -1,35 +0,0 @@
-$cell vectors
-1.0
-  8.4839960079236114    0.0000000000000000    0.0000000000000000
-  0.0000000000000000    8.4839960079236114    0.0000000000000000
-  0.0000000000000000    0.0000000000000000    5.8129972647406838
- 4 8 16
-Direct
-  0.0000000000000000    0.0000000000000000    0.1763000000000004 # Cu1
-  0.4999999999999999    0.4999999999999999    0.1710000000000003 # Cu2
-  0.4999999999999999    0.4999999999999999    0.6763000000000005 # Cu3
-  0.0000000000000000    0.0000000000000000    0.6710000000000004 # Cu4
-  0.1682999999999998    0.3316000000000002    0.0000000000000000 # Bi1
-  0.6683000000000004    0.8316000000000002    0.4999999999999999 # Bi2
-  0.6684000000000005    0.1682999999999998    0.0000000000000000 # Bi3
-  0.1683999999999998    0.6683000000000004    0.4999999999999999 # Bi4
-  0.8317000000000003    0.6684000000000005    0.0000000000000000 # Bi5
-  0.3317000000000001    0.1683999999999998    0.4999999999999999 # Bi6
-  0.3316000000000002    0.8317000000000003    0.0000000000000000 # Bi7
-  0.8316000000000002    0.3317000000000001    0.4999999999999999 # Bi8
-  0.0979999999999999    0.2030000000000002    0.6540000000000001 # O1
-  0.2019999999999998    0.1009999999999999    0.1609999999999996 # O2
-  0.5979999999999999    0.7030000000000002    0.1540000000000001 # O3
-  0.7020000000000004    0.6010000000000006    0.6609999999999996 # O4
-  0.7970000000000004    0.0979999999999999    0.6540000000000001 # O5
-  0.8990000000000001    0.2019999999999998    0.1609999999999996 # O6
-  0.2970000000000004    0.5979999999999999    0.1540000000000001 # O7
-  0.3990000000000001    0.7020000000000004    0.6609999999999996 # O8
-  0.9020000000000000    0.7970000000000004    0.6540000000000001 # O9
-  0.7980000000000003    0.8990000000000001    0.1609999999999996 # O10
-  0.4020000000000001    0.2969999999999998    0.1540000000000001 # O11
-  0.2980000000000002    0.3990000000000001    0.6609999999999996 # O12
-  0.2030000000000002    0.9020000000000000    0.6540000000000001 # O13
-  0.1009999999999999    0.7980000000000003    0.1609999999999996 # O14
-  0.7030000000000002    0.4020000000000001    0.1540000000000001 # O15
-  0.6010000000000006    0.2980000000000002    0.6609999999999996 # O16
diff --git a/test/functional/python/data/tetragonal/POSCAR-079-2 b/test/functional/python/data/tetragonal/POSCAR-079-2
deleted file mode 100644
index 1aafb2816..000000000
--- a/test/functional/python/data/tetragonal/POSCAR-079-2
+++ /dev/null
@@ -1,119 +0,0 @@
-$cell vectors
-1.0
- 14.9189929799873191    0.0000000000000000    0.0000000000000000
-  0.0000000000000000   14.9189929799873191    0.0000000000000000
-  0.0000000000000000    0.0000000000000000    7.6089964196476654
- 16 16 80
-Direct
-  0.2166000000000000    0.0555000000000001    0.0000000000000000 # Ba1
-  0.0684999999999999    0.2494000000000002    0.5056000000000000 # Ba2
-  0.7166000000000000    0.5555000000000001    0.4999999999999996 # Ba3
-  0.5684999999999998    0.7494000000000003    0.0055999999999998 # Ba4
-  0.9445000000000000    0.2166000000000000    0.0000000000000000 # Ba5
-  0.7505999999999997    0.0684999999999999    0.5056000000000000 # Ba6
-  0.4445000000000000    0.7166000000000000    0.4999999999999996 # Ba7
-  0.2506000000000002    0.5684999999999998    0.0055999999999998 # Ba8
-  0.7834000000000001    0.9445000000000000    0.0000000000000000 # Ba9
-  0.9314999999999998    0.7505999999999997    0.5056000000000000 # Ba10
-  0.2834000000000000    0.4445000000000000    0.4999999999999996 # Ba11
-  0.4315000000000002    0.2505999999999998    0.0055999999999998 # Ba12
-  0.0555000000000001    0.7834000000000001    0.0000000000000000 # Ba13
-  0.2494000000000002    0.9314999999999998    0.5056000000000000 # Ba14
-  0.5555000000000001    0.2834000000000000    0.4999999999999996 # Ba15
-  0.7494000000000003    0.4315000000000002    0.0055999999999998 # Ba16
-  0.0000000000000000    0.0000000000000000    0.2730000000000001 # Fe1
-  0.0000000000000000    0.0000000000000000    0.7296999999999997 # Fe2
-  0.0000000000000000    0.5000000000000000    0.0162999999999999 # Fe3
-  0.1828000000000001    0.3333000000000002    0.9849999999999997 # Fe4
-  0.5000000000000000    0.5000000000000000    0.7729999999999997 # Fe5
-  0.5000000000000000    0.5000000000000000    0.2297000000000002 # Fe6
-  0.5000000000000000    0.0000000000000000    0.5163000000000002 # Fe7
-  0.6828000000000003    0.8333000000000002    0.4850000000000000 # Fe8
-  0.5000000000000000    0.0000000000000000    0.0162999999999999 # Fe9
-  0.6667000000000000    0.1827999999999997    0.9849999999999997 # Fe10
-  0.0000000000000000    0.5000000000000000    0.5163000000000002 # Fe11
-  0.1667000000000002    0.6828000000000003    0.4850000000000000 # Fe12
-  0.8172000000000000    0.6667000000000000    0.9849999999999997 # Fe13
-  0.3172000000000000    0.1667000000000002    0.4850000000000000 # Fe14
-  0.3333000000000002    0.8172000000000000    0.9849999999999997 # Fe15
-  0.8333000000000002    0.3172000000000000    0.4850000000000000 # Fe16
-  0.0000000000000000    0.0000000000000000    0.9849999999999997 # F1
-  0.0000000000000000    0.0000000000000000    0.5004999999999996 # F2
-  0.0514000000000000    0.1192000000000001    0.2684999999999998 # F3
-  0.0500000000000001    0.0965000000000002    0.7779999999999999 # F4
-  0.0000000000000000    0.5000000000000000    0.2490000000000000 # F5
-  0.1159000000000001    0.4373000000000001    0.0236000000000000 # F6
-  0.1091000000000001    0.4312999999999999    0.5230000000000002 # F7
-  0.2644000000000001    0.3796999999999999    0.1703999999999997 # F8
-  0.2485000000000002    0.4058000000000002    0.8169999999999996 # F9
-  0.1053999999999998    0.2968000000000000    0.1603999999999997 # F10
-  0.1003000000000000    0.2696000000000002    0.8619999999999999 # F11
-  0.2479999999999999    0.2298000000000001    0.0280000000000002 # F12
-  0.5000000000000000    0.5000000000000000    0.4850000000000000 # F13
-  0.5000000000000000    0.5000000000000000    0.0005000000000001 # F14
-  0.5514000000000000    0.6192000000000001    0.7684999999999993 # F15
-  0.5500000000000002    0.5965000000000003    0.2779999999999997 # F16
-  0.5000000000000000    0.0000000000000000    0.7489999999999996 # F17
-  0.6159000000000001    0.9373000000000001    0.5235999999999996 # F18
-  0.6090999999999998    0.9313000000000000    0.0229999999999999 # F19
-  0.7644000000000001    0.8796999999999999    0.6704000000000001 # F20
-  0.7484999999999999    0.9057999999999998    0.3170000000000001 # F21
-  0.6053999999999998    0.7968000000000001    0.6603999999999999 # F22
-  0.6003000000000001    0.7696000000000002    0.3619999999999996 # F23
-  0.7479999999999999    0.7298000000000000    0.5279999999999998 # F24
-  0.8807999999999999    0.0514000000000000    0.2684999999999998 # F25
-  0.9034999999999999    0.0500000000000001    0.7779999999999999 # F26
-  0.5000000000000000    0.0000000000000000    0.2490000000000000 # F27
-  0.5627000000000000    0.1159000000000001    0.0236000000000000 # F28
-  0.5686999999999998    0.1091000000000001    0.5230000000000002 # F29
-  0.6203000000000001    0.2644000000000001    0.1703999999999997 # F30
-  0.5942000000000003    0.2485000000000002    0.8169999999999996 # F31
-  0.7031999999999999    0.1053999999999998    0.1603999999999997 # F32
-  0.7303999999999999    0.1002999999999997    0.8619999999999999 # F33
-  0.7702000000000001    0.2479999999999999    0.0280000000000002 # F34
-  0.3808000000000000    0.5514000000000000    0.7684999999999993 # F35
-  0.4035000000000002    0.5500000000000002    0.2779999999999997 # F36
-  0.0000000000000000    0.5000000000000000    0.7489999999999996 # F37
-  0.0626999999999999    0.6159000000000001    0.5235999999999996 # F38
-  0.0687000000000002    0.6090999999999998    0.0229999999999999 # F39
-  0.1203000000000001    0.7644000000000001    0.6704000000000001 # F40
-  0.0942000000000002    0.7484999999999999    0.3170000000000001 # F41
-  0.2032000000000000    0.6053999999999998    0.6603999999999999 # F42
-  0.2304000000000002    0.6003000000000001    0.3619999999999996 # F43
-  0.2702000000000000    0.7479999999999999    0.5279999999999998 # F44
-  0.9486000000000000    0.8807999999999999    0.2684999999999998 # F45
-  0.9500000000000000    0.9034999999999999    0.7779999999999999 # F46
-  0.8841000000000001    0.5627000000000000    0.0236000000000000 # F47
-  0.8909000000000000    0.5686999999999998    0.5230000000000002 # F48
-  0.7356000000000000    0.6203000000000001    0.1703999999999997 # F49
-  0.7514999999999999    0.5942000000000003    0.8169999999999996 # F50
-  0.8946000000000000    0.7031999999999999    0.1603999999999997 # F51
-  0.8996999999999999    0.7303999999999999    0.8619999999999999 # F52
-  0.7520000000000002    0.7702000000000001    0.0280000000000002 # F53
-  0.4486000000000001    0.3808000000000000    0.7684999999999993 # F54
-  0.4500000000000000    0.4034999999999998    0.2779999999999997 # F55
-  0.3840999999999999    0.0626999999999999    0.5235999999999996 # F56
-  0.3908999999999999    0.0687000000000002    0.0229999999999999 # F57
-  0.2356000000000000    0.1203000000000001    0.6704000000000001 # F58
-  0.2514999999999999    0.0942000000000002    0.3170000000000001 # F59
-  0.3946000000000002    0.2032000000000000    0.6603999999999999 # F60
-  0.3997000000000000    0.2303999999999999    0.3619999999999996 # F61
-  0.2520000000000001    0.2702000000000000    0.5279999999999998 # F62
-  0.1192000000000001    0.9486000000000000    0.2684999999999998 # F63
-  0.0965000000000002    0.9500000000000000    0.7779999999999999 # F64
-  0.4373000000000001    0.8841000000000001    0.0236000000000000 # F65
-  0.4313000000000003    0.8909000000000000    0.5230000000000002 # F66
-  0.3796999999999999    0.7356000000000000    0.1703999999999997 # F67
-  0.4058000000000002    0.7514999999999999    0.8169999999999996 # F68
-  0.2968000000000000    0.8946000000000000    0.1603999999999997 # F69
-  0.2696000000000002    0.8996999999999999    0.8619999999999999 # F70
-  0.2298000000000001    0.7520000000000002    0.0280000000000002 # F71
-  0.6192000000000001    0.4486000000000001    0.7684999999999993 # F72
-  0.5965000000000003    0.4500000000000000    0.2779999999999997 # F73
-  0.9373000000000001    0.3840999999999999    0.5235999999999996 # F74
-  0.9313000000000000    0.3908999999999999    0.0229999999999999 # F75
-  0.8796999999999999    0.2356000000000000    0.6704000000000001 # F76
-  0.9057999999999998    0.2514999999999999    0.3170000000000001 # F77
-  0.7968000000000001    0.3946000000000002    0.6603999999999999 # F78
-  0.7696000000000002    0.3997000000000000    0.3619999999999996 # F79
-  0.7298000000000000    0.2520000000000001    0.5279999999999998 # F80
diff --git a/test/functional/python/data/tetragonal/POSCAR-080 b/test/functional/python/data/tetragonal/POSCAR-080
deleted file mode 100644
index 6ec2cb0c5..000000000
--- a/test/functional/python/data/tetragonal/POSCAR-080
+++ /dev/null
@@ -1,143 +0,0 @@
-$cell vectors
-1.0
- 20.3379904301214545    0.0000000000000000    0.0000000000000000
-  0.0000000000000000   20.3379904301214545    0.0000000000000000
-  0.0000000000000000    0.0000000000000000   14.6679930980933033
- 72 48 16
-Direct
-  0.1385000000000000    0.0816000000000000    0.0000000000000000 # Sr1
-  0.1385000000000000    0.0804000000000001    0.5043000000000000 # Sr2
-  0.0795000000000000    0.8640000000000003    0.0034999999999998 # Sr3
-  0.0791000000000001    0.8660000000000001    0.5031999999999998 # Sr4
-  0.1682000000000000    0.9130000000000005    0.2498000000000001 # Sr5
-  0.1693000000000003    0.9110000000000005    0.7500000000000001 # Sr6
-  0.9150000000000005    0.8370000000000000    0.2498000000000001 # Sr7
-  0.9120000000000005    0.8360000000000003    0.7503000000000000 # Sr8
-  0.2371000000000000    0.7521000000000003    0.3676000000000000 # Sr9
-  0.6385000000000004    0.5816000000000002    0.4999999999999998 # Sr10
-  0.6385000000000004    0.5804000000000002    0.0042999999999998 # Sr11
-  0.5795000000000001    0.3640000000000002    0.5035000000000001 # Sr12
-  0.5791000000000002    0.3660000000000002    0.0031999999999999 # Sr13
-  0.6682000000000001    0.4130000000000003    0.7497999999999999 # Sr14
-  0.6693000000000005    0.4110000000000003    0.2499999999999999 # Sr15
-  0.4150000000000001    0.3370000000000002    0.7497999999999999 # Sr16
-  0.4120000000000003    0.3360000000000002    0.2502999999999998 # Sr17
-  0.7371000000000004    0.2521000000000002    0.8675999999999999 # Sr18
-  0.9184000000000003    0.6385000000000004    0.2499999999999999 # Sr19
-  0.9196000000000001    0.6385000000000004    0.7542999999999999 # Sr20
-  0.1360000000000001    0.5795000000000001    0.2535000000000001 # Sr21
-  0.1340000000000003    0.5791000000000002    0.7531999999999999 # Sr22
-  0.0870000000000001    0.6682000000000001    0.4998000000000000 # Sr23
-  0.0890000000000002    0.6693000000000005    0.0000000000000000 # Sr24
-  0.1630000000000001    0.4150000000000001    0.4998000000000000 # Sr25
-  0.1640000000000001    0.4120000000000003    0.0002999999999999 # Sr26
-  0.2479000000000001    0.7371000000000004    0.6175999999999999 # Sr27
-  0.4184000000000000    0.1385000000000002    0.7500000000000001 # Sr28
-  0.4196000000000000    0.1385000000000000    0.2543000000000001 # Sr29
-  0.6360000000000001    0.0795000000000002    0.7534999999999998 # Sr30
-  0.6340000000000001    0.0791000000000001    0.2531999999999998 # Sr31
-  0.5870000000000002    0.1682000000000000    0.9997999999999998 # Sr32
-  0.5890000000000003    0.1693000000000000    0.4999999999999998 # Sr33
-  0.6630000000000005    0.9150000000000005    0.9997999999999998 # Sr34
-  0.6640000000000003    0.9120000000000005    0.5003000000000001 # Sr35
-  0.7479000000000002    0.2371000000000000    0.1176000000000001 # Sr36
-  0.8615000000000000    0.9184000000000003    0.0000000000000000 # Sr37
-  0.8615000000000000    0.9196000000000001    0.5043000000000000 # Sr38
-  0.9205000000000003    0.1360000000000001    0.0034999999999998 # Sr39
-  0.9209000000000005    0.1340000000000000    0.5031999999999998 # Sr40
-  0.8318000000000005    0.0870000000000001    0.2498000000000001 # Sr41
-  0.8307000000000001    0.0890000000000002    0.7500000000000001 # Sr42
-  0.0850000000000000    0.1630000000000001    0.2498000000000001 # Sr43
-  0.0880000000000001    0.1640000000000001    0.7503000000000000 # Sr44
-  0.7629000000000002    0.2479000000000001    0.3676000000000000 # Sr45
-  0.3615000000000002    0.4184000000000000    0.4999999999999998 # Sr46
-  0.3615000000000002    0.4196000000000000    0.0042999999999998 # Sr47
-  0.4205000000000002    0.6360000000000001    0.5035000000000001 # Sr48
-  0.4209000000000002    0.6340000000000001    0.0031999999999999 # Sr49
-  0.3318000000000001    0.5870000000000002    0.7497999999999999 # Sr50
-  0.3307000000000001    0.5890000000000003    0.2499999999999999 # Sr51
-  0.5850000000000001    0.6630000000000003    0.7497999999999999 # Sr52
-  0.5880000000000002    0.6640000000000003    0.2502999999999998 # Sr53
-  0.2629000000000004    0.7479000000000005    0.8675999999999999 # Sr54
-  0.0816000000000000    0.3615000000000002    0.2499999999999999 # Sr55
-  0.0804000000000001    0.3615000000000002    0.7542999999999999 # Sr56
-  0.8640000000000003    0.4205000000000002    0.2535000000000001 # Sr57
-  0.8660000000000001    0.4209000000000002    0.7531999999999999 # Sr58
-  0.9130000000000005    0.3318000000000001    0.4998000000000000 # Sr59
-  0.9110000000000005    0.3307000000000001    0.0000000000000000 # Sr60
-  0.8370000000000000    0.5850000000000001    0.4998000000000000 # Sr61
-  0.8360000000000003    0.5880000000000002    0.0002999999999999 # Sr62
-  0.7521000000000003    0.2629000000000001    0.6175999999999999 # Sr63
-  0.5816000000000003    0.8615000000000000    0.7500000000000001 # Sr64
-  0.5804000000000006    0.8615000000000000    0.2543000000000001 # Sr65
-  0.3640000000000002    0.9205000000000003    0.7534999999999998 # Sr66
-  0.3660000000000002    0.9209000000000005    0.2531999999999998 # Sr67
-  0.4130000000000003    0.8318000000000005    0.9997999999999998 # Sr68
-  0.4110000000000003    0.8307000000000001    0.4999999999999998 # Sr69
-  0.3370000000000002    0.0850000000000002    0.9997999999999998 # Sr70
-  0.3360000000000002    0.0880000000000001    0.5003000000000001 # Sr71
-  0.2521000000000002    0.7629000000000002    0.1176000000000001 # Sr72
-  0.0000000000000000    0.0000000000000000    0.1472000000000001 # Fe1
-  0.0000000000000000    0.0000000000000000    0.6430999999999999 # Fe2
-  0.0000000000000000    0.0000000000000000    0.3815000000000000 # Fe3
-  0.0000000000000000    0.0000000000000000    0.8767999999999999 # Fe4
-  0.2618000000000001    0.9140000000000005    0.9989999999999999 # Fe5
-  0.2616000000000002    0.9080000000000004    0.4959999999999999 # Fe6
-  0.9310000000000003    0.7440000000000002    0.9949999999999999 # Fe7
-  0.9270000000000003    0.7460000000000000    0.4879000000000000 # Fe8
-  0.5000000000000000    0.5000000000000000    0.6472000000000000 # Fe9
-  0.5000000000000000    0.5000000000000000    0.1431000000000001 # Fe10
-  0.5000000000000000    0.5000000000000000    0.8814999999999998 # Fe11
-  0.5000000000000000    0.5000000000000000    0.3767999999999999 # Fe12
-  0.7618000000000005    0.4140000000000001    0.4990000000000001 # Fe13
-  0.7616000000000003    0.4080000000000003    0.9960000000000000 # Fe14
-  0.4310000000000002    0.2440000000000002    0.4949999999999997 # Fe15
-  0.4270000000000003    0.2460000000000002    0.9878999999999998 # Fe16
-  0.0000000000000000    0.5000000000000000    0.3972000000000000 # Fe17
-  0.0000000000000000    0.5000000000000000    0.8930999999999999 # Fe18
-  0.0000000000000000    0.5000000000000000    0.6315000000000000 # Fe19
-  0.0000000000000000    0.5000000000000000    0.1267999999999999 # Fe20
-  0.0860000000000000    0.7618000000000005    0.2490000000000001 # Fe21
-  0.0920000000000000    0.7616000000000003    0.7459999999999999 # Fe22
-  0.2560000000000002    0.4310000000000002    0.2449999999999999 # Fe23
-  0.2540000000000002    0.4270000000000003    0.7378999999999999 # Fe24
-  0.5000000000000000    0.0000000000000000    0.8971999999999999 # Fe25
-  0.5000000000000000    0.0000000000000000    0.3931000000000001 # Fe26
-  0.5000000000000000    0.0000000000000000    0.1315000000000001 # Fe27
-  0.5000000000000000    0.0000000000000000    0.6268000000000000 # Fe28
-  0.5860000000000001    0.2618000000000001    0.7489999999999999 # Fe29
-  0.5920000000000001    0.2616000000000002    0.2460000000000000 # Fe30
-  0.7560000000000003    0.9310000000000003    0.7449999999999999 # Fe31
-  0.7540000000000006    0.9270000000000003    0.2379000000000001 # Fe32
-  0.7382000000000004    0.0860000000000000    0.9989999999999999 # Fe33
-  0.7384000000000003    0.0920000000000000    0.4959999999999999 # Fe34
-  0.0690000000000000    0.2560000000000002    0.9949999999999999 # Fe35
-  0.0730000000000002    0.2540000000000002    0.4879000000000000 # Fe36
-  0.2382000000000003    0.5860000000000001    0.4990000000000001 # Fe37
-  0.2384000000000002    0.5920000000000001    0.9960000000000000 # Fe38
-  0.5690000000000003    0.7560000000000003    0.4949999999999997 # Fe39
-  0.5730000000000004    0.7540000000000006    0.9878999999999998 # Fe40
-  0.9140000000000005    0.2382000000000001    0.2490000000000001 # Fe41
-  0.9080000000000004    0.2384000000000002    0.7459999999999999 # Fe42
-  0.7440000000000002    0.5690000000000001    0.2449999999999999 # Fe43
-  0.7460000000000000    0.5730000000000004    0.7378999999999999 # Fe44
-  0.4140000000000003    0.7382000000000004    0.7489999999999999 # Fe45
-  0.4080000000000003    0.7384000000000003    0.2460000000000000 # Fe46
-  0.2440000000000002    0.0690000000000000    0.7449999999999999 # Fe47
-  0.2460000000000000    0.0730000000000002    0.2379000000000001 # Fe48
-  0.2660000000000002    0.8600000000000004    0.2379999999999999 # F1
-  0.2720000000000002    0.8410000000000004    0.7259999999999999 # F2
-  0.7660000000000002    0.3600000000000000    0.7380000000000001 # F3
-  0.7720000000000004    0.3410000000000002    0.2260000000000001 # F4
-  0.1400000000000000    0.7660000000000002    0.4880000000000000 # F5
-  0.1590000000000002    0.7720000000000004    0.9759999999999998 # F6
-  0.6400000000000002    0.2660000000000002    0.9880000000000000 # F7
-  0.6590000000000004    0.2720000000000002    0.4760000000000000 # F8
-  0.7340000000000003    0.1400000000000000    0.2379999999999999 # F9
-  0.7280000000000002    0.1590000000000002    0.7259999999999999 # F10
-  0.2340000000000002    0.6400000000000002    0.7380000000000001 # F11
-  0.2280000000000001    0.6590000000000004    0.2260000000000001 # F12
-  0.8600000000000004    0.2340000000000002    0.4880000000000000 # F13
-  0.8410000000000004    0.2280000000000001    0.9759999999999998 # F14
-  0.3600000000000000    0.7340000000000003    0.9880000000000000 # F15
-  0.3410000000000002    0.7280000000000002    0.4760000000000000 # F16
diff --git a/test/functional/python/data/tetragonal/POSCAR-080-2 b/test/functional/python/data/tetragonal/POSCAR-080-2
deleted file mode 100644
index 2902a1b1c..000000000
--- a/test/functional/python/data/tetragonal/POSCAR-080-2
+++ /dev/null
@@ -1,55 +0,0 @@
-$cell vectors
-1.0
-  9.6929954390386115    0.0000000000000000    0.0000000000000000
-  0.0000000000000000    9.6929954390386115    0.0000000000000000
-  0.0000000000000000    0.0000000000000000    5.9849971838075025
- 16 32
-Direct
-  0.2620999999999999    0.5076000000000002    0.0298999999999999 # Nb1
-  0.2455000000000003    0.4908999999999999    0.4803999999999999 # Nb2
-  0.7620999999999998    0.0076000000000002    0.5298999999999998 # Nb3
-  0.7455000000000003    0.9908999999999998    0.9803999999999998 # Nb4
-  0.4924000000000003    0.7620999999999998    0.2799000000000003 # Nb5
-  0.5091000000000000    0.7455000000000003    0.7303999999999994 # Nb6
-  0.9924000000000002    0.2620999999999999    0.7798999999999995 # Nb7
-  0.0091000000000000    0.2455000000000003    0.2303999999999995 # Nb8
-  0.7378999999999999    0.4923999999999997    0.0298999999999999 # Nb9
-  0.7545000000000002    0.5091000000000000    0.4803999999999999 # Nb10
-  0.2379000000000000    0.9924000000000002    0.5298999999999998 # Nb11
-  0.2545000000000003    0.0091000000000000    0.9803999999999998 # Nb12
-  0.5076000000000002    0.2379000000000000    0.2799000000000003 # Nb13
-  0.4908999999999999    0.2545000000000003    0.7303999999999994 # Nb14
-  0.0076000000000002    0.7378999999999999    0.7798999999999995 # Nb15
-  0.9908999999999998    0.7545000000000002    0.2303999999999995 # Nb16
-  0.3973999999999999    0.1497000000000002    0.0077000000000004 # O1
-  0.1102000000000003    0.3642000000000000    0.9919999999999998 # O2
-  0.6085999999999998    0.3609000000000002    0.5064000000000002 # O3
-  0.6500000000000001    0.1037999999999998    0.2483999999999997 # O4
-  0.8973999999999998    0.6497000000000001    0.5076999999999995 # O5
-  0.6101999999999997    0.8641999999999999    0.4919999999999999 # O6
-  0.1085999999999999    0.8609000000000001    0.0064000000000003 # O7
-  0.1500000000000002    0.6038000000000003    0.7483999999999998 # O8
-  0.8503000000000003    0.8973999999999998    0.2576999999999999 # O9
-  0.6358000000000000    0.6102000000000003    0.2420000000000003 # O10
-  0.6391000000000002    0.1085999999999999    0.7563999999999997 # O11
-  0.8962000000000001    0.1499999999999997    0.4984000000000001 # O12
-  0.3503000000000003    0.3973999999999999    0.7576999999999998 # O13
-  0.1358000000000001    0.1102000000000003    0.7419999999999994 # O14
-  0.1391000000000003    0.6085999999999998    0.2563999999999998 # O15
-  0.3962000000000001    0.6500000000000001    0.9983999999999992 # O16
-  0.6026000000000000    0.8503000000000003    0.0077000000000004 # O17
-  0.8898000000000000    0.6358000000000000    0.9919999999999998 # O18
-  0.3914000000000001    0.6391000000000002    0.5064000000000002 # O19
-  0.3500000000000003    0.8962000000000001    0.2483999999999997 # O20
-  0.1026000000000001    0.3503000000000003    0.5076999999999995 # O21
-  0.3898000000000002    0.1358000000000001    0.4919999999999999 # O22
-  0.8914000000000001    0.1390999999999998    0.0064000000000003 # O23
-  0.8500000000000002    0.3962000000000001    0.7483999999999998 # O24
-  0.1497000000000002    0.1026000000000001    0.2576999999999999 # O25
-  0.3642000000000000    0.3898000000000002    0.2420000000000003 # O26
-  0.3609000000000002    0.8914000000000001    0.7563999999999997 # O27
-  0.1037999999999998    0.8500000000000002    0.4984000000000001 # O28
-  0.6497000000000001    0.6026000000000000    0.7576999999999998 # O29
-  0.8641999999999999    0.8898000000000000    0.7419999999999994 # O30
-  0.8609000000000001    0.3914000000000001    0.2563999999999998 # O31
-  0.6038000000000003    0.3500000000000003    0.9983999999999992 # O32
diff --git a/test/functional/python/data/tetragonal/POSCAR-081 b/test/functional/python/data/tetragonal/POSCAR-081
deleted file mode 100644
index be8080899..000000000
--- a/test/functional/python/data/tetragonal/POSCAR-081
+++ /dev/null
@@ -1,29 +0,0 @@
-$cell vectors
-1.0
-  7.6208964140482189    0.0000000000000000    0.0000000000000000
-  0.0000000000000000    7.6208964140482189    0.0000000000000000
-  0.0000000000000000    0.0000000000000000    6.3199970261760088
- 4 4 4 10
-Direct
-  0.6480999999999999    0.8290999999999996    0.3564999999999999 # Te1
-  0.8290999999999996    0.3519000000000001    0.6434999999999993 # Te2
-  0.3519000000000001    0.1709000000000003    0.3564999999999999 # Te3
-  0.1709000000000003    0.6480999999999999    0.6434999999999993 # Te4
-  0.7308999999999998    0.4530999999999998    0.1579000000000002 # Cu1
-  0.4530999999999998    0.2691000000000002    0.8421000000000000 # Cu2
-  0.2691000000000002    0.5468999999999995    0.1579000000000002 # Cu3
-  0.5468999999999995    0.7308999999999998    0.8421000000000000 # Cu4
-  0.9077999999999997    0.2221999999999999    0.1878999999999998 # Cl1
-  0.2221999999999999    0.0922000000000003    0.8120999999999994 # Cl2
-  0.0921999999999996    0.7777999999999999    0.1878999999999998 # Cl3
-  0.7777999999999999    0.9077999999999997    0.8120999999999994 # Cl4
-  0.5857999999999995    0.6674999999999994    0.1408000000000003 # O1
-  0.4718000000000002    0.7712999999999999    0.5516000000000001 # O2
-  0.5000000000000000    0.0000000000000000    0.2156999999999996 # O3
-  0.6674999999999994    0.4142000000000003    0.8592000000000001 # O4
-  0.7712999999999999    0.5281999999999998    0.4484000000000001 # O5
-  0.0000000000000000    0.5000000000000000    0.7842999999999997 # O6
-  0.4141999999999996    0.3324999999999998    0.1408000000000003 # O7
-  0.5281999999999998    0.2287000000000002    0.5516000000000001 # O8
-  0.3324999999999998    0.5857999999999995    0.8592000000000001 # O9
-  0.2287000000000002    0.4718000000000002    0.4484000000000001 # O10
diff --git a/test/functional/python/data/tetragonal/POSCAR-081-2 b/test/functional/python/data/tetragonal/POSCAR-081-2
deleted file mode 100644
index 928b46533..000000000
--- a/test/functional/python/data/tetragonal/POSCAR-081-2
+++ /dev/null
@@ -1,37 +0,0 @@
-$cell vectors
-1.0
- 10.1814952091789586    0.0000000000000000    0.0000000000000000
-  0.0000000000000000   10.1814952091789586    0.0000000000000000
-  0.0000000000000000    0.0000000000000000    5.2949975084813232
- 30
-Direct
-  0.4999999999999998    0.0000000000000000    0.2472999999999998 # Ta1
-  0.7597999999999998    0.0657999999999998    0.2492999999999998 # Ta2
-  0.4318999999999998    0.7380000000000001    0.2518000000000004 # Ta3
-  0.0341000000000002    0.1278000000000003    0.2519999999999998 # Ta4
-  0.3703999999999999    0.4649999999999997    0.2487000000000003 # Ta5
-  0.1064000000000002    0.3960000000000001    0.2519000000000001 # Ta6
-  0.8179999999999998    0.3183000000000000    0.0004999999999997 # Ta7
-  0.8178000000000001    0.3183000000000000    0.5004999999999997 # Ta8
-  0.0000000000000000    0.4999999999999998    0.7527000000000000 # Ta9
-  0.0657999999999998    0.2402000000000001    0.7507000000000001 # Ta10
-  0.7380000000000001    0.5680999999999996    0.7481999999999995 # Ta11
-  0.1278000000000003    0.9658999999999998    0.7480000000000000 # Ta12
-  0.4649999999999997    0.6296000000000002    0.7512999999999996 # Ta13
-  0.3960000000000001    0.8935999999999996    0.7480999999999998 # Ta14
-  0.3183000000000000    0.1820000000000001    0.9995000000000003 # Ta15
-  0.3183000000000000    0.1821999999999999    0.4995000000000002 # Ta16
-  0.2402000000000001    0.9341999999999996    0.2492999999999998 # Ta17
-  0.5681000000000003    0.2619999999999998    0.2518000000000004 # Ta18
-  0.9658999999999998    0.8721999999999996    0.2519999999999998 # Ta19
-  0.6296000000000002    0.5350000000000001    0.2487000000000003 # Ta20
-  0.8935999999999996    0.6040000000000000    0.2519000000000001 # Ta21
-  0.1820000000000001    0.6817000000000001    0.0004999999999997 # Ta22
-  0.1821999999999999    0.6817000000000001    0.5004999999999997 # Ta23
-  0.9341999999999996    0.7597999999999998    0.7507000000000001 # Ta24
-  0.2619999999999998    0.4318999999999998    0.7481999999999995 # Ta25
-  0.8721999999999996    0.0341000000000002    0.7480000000000000 # Ta26
-  0.5350000000000001    0.3703999999999999    0.7512999999999996 # Ta27
-  0.6040000000000000    0.1064000000000002    0.7480999999999998 # Ta28
-  0.6817000000000001    0.8179999999999998    0.9995000000000003 # Ta29
-  0.6817000000000001    0.8178000000000001    0.4995000000000002 # Ta30
diff --git a/test/functional/python/data/tetragonal/POSCAR-082 b/test/functional/python/data/tetragonal/POSCAR-082
deleted file mode 100644
index 61cf6bd74..000000000
--- a/test/functional/python/data/tetragonal/POSCAR-082
+++ /dev/null
@@ -1,21 +0,0 @@
-$cell vectors
-1.0
-  5.5479973894342551    0.0000000000000000    0.0000000000000000
-  0.0000000000000000    5.5479973894342551    0.0000000000000000
-  0.0000000000000000    0.0000000000000000   10.1699952145901857
- 2 4 8
-Direct
-  0.0000000000000000    0.0000000000000000    0.0000000000000000 # Cd1
-  0.4999999999999996    0.4999999999999996    0.5000000000000003 # Cd2
-  0.0000000000000000    0.0000000000000000    0.5000000000000003 # Ga1
-  0.0000000000000000    0.4999999999999996    0.2499999999999999 # Ga2
-  0.4999999999999996    0.4999999999999996    0.0000000000000000 # Ga3
-  0.4999999999999996    0.0000000000000000    0.7500000000000002 # Ga4
-  0.2500000000000003    0.2500000000000003    0.1500000000000001 # S1
-  0.7499999999999999    0.7499999999999999    0.6499999999999999 # S2
-  0.2500000000000003    0.7499999999999999    0.8500000000000001 # S3
-  0.7499999999999999    0.2500000000000003    0.3500000000000002 # S4
-  0.7499999999999999    0.7499999999999999    0.1500000000000001 # S5
-  0.2500000000000003    0.2500000000000003    0.6499999999999999 # S6
-  0.7499999999999999    0.2500000000000003    0.8500000000000001 # S7
-  0.2500000000000003    0.7499999999999999    0.3500000000000002 # S8
diff --git a/test/functional/python/data/tetragonal/POSCAR-082-2 b/test/functional/python/data/tetragonal/POSCAR-082-2
deleted file mode 100644
index 192557603..000000000
--- a/test/functional/python/data/tetragonal/POSCAR-082-2
+++ /dev/null
@@ -1,21 +0,0 @@
-$cell vectors
-1.0
-  6.3219970252349214    0.0000000000000000    0.0000000000000000
-  0.0000000000000000    6.3219970252349214    0.0000000000000000
-  0.0000000000000000    0.0000000000000000   12.6049940688209769
- 8 2 4
-Direct
-  0.2652000000000003    0.2284000000000004    0.1331999999999999 # I1
-  0.7652000000000008    0.7284000000000002    0.6332000000000001 # I2
-  0.2284000000000004    0.7348000000000006    0.8668000000000000 # I3
-  0.7284000000000002    0.2348000000000001    0.3667999999999999 # I4
-  0.7348000000000006    0.7716000000000004    0.1331999999999999 # I5
-  0.2348000000000001    0.2716000000000000    0.6332000000000001 # I6
-  0.7716000000000004    0.2652000000000003    0.8668000000000000 # I7
-  0.2716000000000000    0.7652000000000008    0.3667999999999999 # I8
-  0.0000000000000000    0.0000000000000000    0.0000000000000000 # Hg1
-  0.5000000000000004    0.5000000000000004    0.4999999999999998 # Hg2
-  0.0000000000000000    0.0000000000000000    0.4999999999999998 # Ag1
-  0.0000000000000000    0.5000000000000004    0.2499999999999999 # Ag2
-  0.5000000000000004    0.5000000000000004    0.0000000000000000 # Ag3
-  0.5000000000000004    0.0000000000000000    0.7499999999999996 # Ag4
diff --git a/test/functional/python/data/tetragonal/POSCAR-083 b/test/functional/python/data/tetragonal/POSCAR-083
deleted file mode 100644
index 4eabb9199..000000000
--- a/test/functional/python/data/tetragonal/POSCAR-083
+++ /dev/null
@@ -1,27 +0,0 @@
-$cell vectors
-1.0
-  8.3279960813281289    0.0000000000000000    0.0000000000000000
-  0.0000000000000000    8.3279960813281289    0.0000000000000000
-  0.0000000000000000    0.0000000000000000    3.1344985250868156
- 4 8 8
-Direct
-  0.0000000000000000    0.5000000000000003    0.0000000000000000 # U1
-  0.5000000000000003    0.0000000000000000    0.5000000000000008 # U2
-  0.5000000000000003    0.0000000000000000    0.0000000000000000 # U3
-  0.0000000000000000    0.5000000000000003    0.5000000000000008 # U4
-  0.3575999999999998    0.1746000000000001    0.0000000000000000 # W1
-  0.1154000000000000    0.3454999999999999    0.5000000000000008 # W2
-  0.6424000000000001    0.8253999999999998    0.0000000000000000 # W3
-  0.8846000000000001    0.6545000000000001    0.5000000000000008 # W4
-  0.8253999999999998    0.3575999999999998    0.0000000000000000 # W5
-  0.6545000000000001    0.1154000000000000    0.5000000000000008 # W6
-  0.1746000000000001    0.6424000000000001    0.0000000000000000 # W7
-  0.3454999999999999    0.8846000000000001    0.5000000000000008 # W8
-  0.2140000000000001    0.1029999999999998    0.5000000000000008 # C1
-  0.3249999999999998    0.4139999999999999    0.0000000000000000 # C2
-  0.7860000000000005    0.8970000000000001    0.5000000000000008 # C3
-  0.6750000000000002    0.5860000000000001    0.0000000000000000 # C4
-  0.8970000000000001    0.2140000000000001    0.5000000000000008 # C5
-  0.5860000000000001    0.3249999999999998    0.0000000000000000 # C6
-  0.1029999999999998    0.7859999999999999    0.5000000000000008 # C7
-  0.4139999999999999    0.6750000000000002    0.0000000000000000 # C8
diff --git a/test/functional/python/data/tetragonal/POSCAR-083-2 b/test/functional/python/data/tetragonal/POSCAR-083-2
deleted file mode 100644
index 43c95b4f5..000000000
--- a/test/functional/python/data/tetragonal/POSCAR-083-2
+++ /dev/null
@@ -1,47 +0,0 @@
-$cell vectors
-1.0
- 12.5999940711736826    0.0000000000000000    0.0000000000000000
-  0.0000000000000000   12.5999940711736826    0.0000000000000000
-  0.0000000000000000    0.0000000000000000    3.9999981178329143
- 31 9
-Direct
-  0.5000000000000002    0.5000000000000002    0.0000000000000000 # Au1
-  1.0000000000000000    0.5000000000000002    0.0000000000000000 # Au2
-  0.0999999999999999    0.2000000000000001    0.0000000000000000 # Au3
-  0.3000000000000000    0.0999999999999999    0.0000000000000000 # Au4
-  0.2000000000000001    0.3999999999999999    0.0000000000000000 # Au5
-  0.1500000000000002    0.0499999999999999    0.5000000000000007 # Au6
-  0.2500000000000001    0.2500000000000001    0.5000000000000007 # Au7
-  0.4499999999999998    0.1500000000000002    0.5000000000000007 # Au8
-  0.3500000000000000    0.4499999999999998    0.5000000000000007 # Au9
-  0.9000000000000000    0.8000000000000002    0.0000000000000000 # Au10
-  0.7000000000000001    0.9000000000000000    0.0000000000000000 # Au11
-  0.8000000000000002    0.6000000000000000    0.0000000000000000 # Au12
-  0.8500000000000001    0.9500000000000001    0.5000000000000007 # Au13
-  0.7499999999999998    0.7499999999999998    0.5000000000000007 # Au14
-  0.5500000000000002    0.8500000000000001    0.5000000000000007 # Au15
-  0.6500000000000000    0.5500000000000002    0.5000000000000007 # Au16
-  0.5000000000000002    1.0000000000000000    0.0000000000000000 # Au17
-  0.8000000000000002    0.0999999999999999    0.0000000000000000 # Au18
-  0.9000000000000000    0.3000000000000000    0.0000000000000000 # Au19
-  0.6000000000000000    0.2000000000000001    0.0000000000000000 # Au20
-  0.9500000000000001    0.1500000000000002    0.5000000000000007 # Au21
-  0.7499999999999998    0.2500000000000001    0.5000000000000007 # Au22
-  0.8500000000000001    0.4500000000000003    0.5000000000000007 # Au23
-  0.5500000000000002    0.3500000000000000    0.5000000000000007 # Au24
-  0.2000000000000001    0.9000000000000000    0.0000000000000000 # Au25
-  0.0999999999999999    0.7000000000000001    0.0000000000000000 # Au26
-  0.3999999999999999    0.8000000000000002    0.0000000000000000 # Au27
-  0.0499999999999999    0.8500000000000001    0.5000000000000007 # Au28
-  0.2500000000000001    0.7499999999999998    0.5000000000000007 # Au29
-  0.1500000000000002    0.5500000000000002    0.5000000000000007 # Au30
-  0.4500000000000003    0.6500000000000000    0.5000000000000007 # Au31
-  0.0000000000000000    0.0000000000000000    0.0000000000000000 # Mn1
-  0.3999999999999999    0.3000000000000000    0.0000000000000000 # Mn2
-  0.0499999999999999    0.3500000000000000    0.5000000000000007 # Mn3
-  0.6000000000000000    0.7000000000000001    0.0000000000000000 # Mn4
-  0.9500000000000001    0.6500000000000000    0.5000000000000007 # Mn5
-  0.7000000000000001    0.3999999999999999    0.0000000000000000 # Mn6
-  0.6500000000000000    0.0499999999999999    0.5000000000000007 # Mn7
-  0.3000000000000000    0.6000000000000000    0.0000000000000000 # Mn8
-  0.3500000000000004    0.9500000000000001    0.5000000000000007 # Mn9
diff --git a/test/functional/python/data/tetragonal/POSCAR-083-3 b/test/functional/python/data/tetragonal/POSCAR-083-3
deleted file mode 100644
index abc84bbdd..000000000
--- a/test/functional/python/data/tetragonal/POSCAR-083-3
+++ /dev/null
@@ -1,47 +0,0 @@
-$cell vectors
-1.0
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-  0.0000000000000000    7.8199963203633498    0.0000000000000000
-  0.0000000000000000    0.0000000000000000    7.3599965368125666
- 4 4 32
-Direct
-  0.0000000000000000    0.0000000000000000    0.2500000000000000 # Te1
-  0.4999999999999999    0.4999999999999999    0.2500000000000000 # Te2
-  0.0000000000000000    0.0000000000000000    0.7499999999999999 # Te3
-  0.4999999999999999    0.4999999999999999    0.7499999999999999 # Te4
-  0.0000000000000000    0.4999999999999999    0.0000000000000000 # K1
-  0.0000000000000000    0.4999999999999999    0.4999999999999999 # K2
-  0.4999999999999999    0.0000000000000000    0.4999999999999999 # K3
-  0.4999999999999999    0.0000000000000000    0.0000000000000000 # K4
-  0.2280000000000002    0.0809999999999999    0.2500000000000000 # O1
-  0.7280000000000001    0.5809999999999998    0.2500000000000000 # O2
-  0.0669999999999999    0.0360000000000001    0.0000000000000000 # O3
-  0.5669999999999999    0.5360000000000000    0.0000000000000000 # O4
-  0.0360000000000001    0.9329999999999999    0.0000000000000000 # O5
-  0.5360000000000000    0.4330000000000001    0.0000000000000000 # O6
-  0.7719999999999998    0.9190000000000000    0.7499999999999999 # O7
-  0.2719999999999998    0.4190000000000001    0.7499999999999999 # O8
-  0.9329999999999999    0.9639999999999999    0.0000000000000000 # O9
-  0.4330000000000001    0.4639999999999999    0.0000000000000000 # O10
-  0.9639999999999999    0.0669999999999999    0.0000000000000000 # O11
-  0.4639999999999999    0.5669999999999999    0.0000000000000000 # O12
-  0.9190000000000000    0.2280000000000002    0.7499999999999999 # O13
-  0.4190000000000001    0.7280000000000001    0.7499999999999999 # O14
-  0.9639999999999999    0.0669999999999999    0.4999999999999999 # O15
-  0.4639999999999999    0.5669999999999999    0.4999999999999999 # O16
-  0.0669999999999999    0.0360000000000001    0.4999999999999999 # O17
-  0.5669999999999999    0.5360000000000000    0.4999999999999999 # O18
-  0.0809999999999999    0.7719999999999998    0.2500000000000000 # O19
-  0.5809999999999998    0.2719999999999998    0.2500000000000000 # O20
-  0.0360000000000001    0.9329999999999999    0.4999999999999999 # O21
-  0.5360000000000000    0.4330000000000001    0.4999999999999999 # O22
-  0.9329999999999999    0.9639999999999999    0.4999999999999999 # O23
-  0.4330000000000001    0.4639999999999999    0.4999999999999999 # O24
-  0.7719999999999998    0.9190000000000000    0.2500000000000000 # O25
-  0.2719999999999998    0.4190000000000001    0.2500000000000000 # O26
-  0.2280000000000002    0.0809999999999999    0.7499999999999999 # O27
-  0.7280000000000001    0.5809999999999998    0.7499999999999999 # O28
-  0.0809999999999999    0.7719999999999998    0.7499999999999999 # O29
-  0.5809999999999998    0.2719999999999998    0.7499999999999999 # O30
-  0.9190000000000000    0.2280000000000002    0.2500000000000000 # O31
-  0.4190000000000001    0.7280000000000001    0.2500000000000000 # O32
diff --git a/test/functional/python/data/tetragonal/POSCAR-084 b/test/functional/python/data/tetragonal/POSCAR-084
deleted file mode 100644
index eeb90de23..000000000
--- a/test/functional/python/data/tetragonal/POSCAR-084
+++ /dev/null
@@ -1,23 +0,0 @@
-$cell vectors
-1.0
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-  0.0000000000000000    6.4299969744164143    0.0000000000000000
-  0.0000000000000000    0.0000000000000000    6.6299968803080569
- 8 8
-Direct
-  0.0000000000000000    0.0000000000000000    0.2500000000000004 # Pd1
-  0.0000000000000000    0.4999999999999999    0.0000000000000000 # Pd2
-  0.4750000000000001    0.2499999999999999    0.0000000000000000 # Pd3
-  0.5249999999999998    0.7499999999999999    0.0000000000000000 # Pd4
-  0.7499999999999999    0.4750000000000001    0.4999999999999999 # Pd5
-  0.0000000000000000    0.0000000000000000    0.7500000000000003 # Pd6
-  0.4999999999999999    0.0000000000000000    0.4999999999999999 # Pd7
-  0.2499999999999999    0.5249999999999998    0.4999999999999999 # Pd8
-  0.2000000000000003    0.3199999999999997    0.2200000000000002 # S1
-  0.7999999999999997    0.6800000000000002    0.7799999999999998 # S2
-  0.6799999999999995    0.2000000000000003    0.7200000000000002 # S3
-  0.3199999999999997    0.7999999999999997    0.2799999999999997 # S4
-  0.7999999999999997    0.6799999999999995    0.2200000000000002 # S5
-  0.2000000000000003    0.3199999999999997    0.7799999999999998 # S6
-  0.6799999999999995    0.2000000000000003    0.2799999999999997 # S7
-  0.3199999999999997    0.7999999999999997    0.7200000000000002 # S8
diff --git a/test/functional/python/data/tetragonal/POSCAR-084-2 b/test/functional/python/data/tetragonal/POSCAR-084-2
deleted file mode 100644
index 6ee6da6fb..000000000
--- a/test/functional/python/data/tetragonal/POSCAR-084-2
+++ /dev/null
@@ -1,27 +0,0 @@
-$cell vectors
-1.0
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-  0.0000000000000000    7.1669966276271246    0.0000000000000000
-  0.0000000000000000    0.0000000000000000    6.5979968953653971
- 10 8 2
-Direct
-  0.6555000000000001    0.1883000000000000    0.0000000000000000 # Zr1
-  0.1831000000000003    0.3504000000000003    0.0000000000000000 # Zr2
-  0.0000000000000000    0.0000000000000000    0.2499999999999996 # Zr3
-  0.3445000000000000    0.8117000000000000    0.0000000000000000 # Zr4
-  0.8169000000000004    0.6495999999999996    0.0000000000000000 # Zr5
-  0.0000000000000000    0.0000000000000000    0.7499999999999997 # Zr6
-  0.8117000000000000    0.6555000000000001    0.5000000000000000 # Zr7
-  0.6495999999999996    0.1831000000000003    0.5000000000000000 # Zr8
-  0.1883000000000000    0.3445000000000000    0.5000000000000000 # Zr9
-  0.3504000000000003    0.8169000000000004    0.5000000000000000 # Zr10
-  0.8792999999999999    0.3672000000000003    0.2574999999999997 # Ni1
-  0.1207000000000001    0.6328000000000004    0.7424999999999993 # Ni2
-  0.6328000000000004    0.8793000000000006    0.7574999999999996 # Ni3
-  0.3672000000000003    0.1207000000000001    0.2425000000000002 # Ni4
-  0.1207000000000001    0.6328000000000004    0.2574999999999997 # Ni5
-  0.8792999999999999    0.3672000000000003    0.7424999999999993 # Ni6
-  0.3672000000000003    0.1207000000000001    0.7574999999999996 # Ni7
-  0.6328000000000004    0.8792999999999999    0.2425000000000002 # Ni8
-  0.4999999999999999    0.4999999999999999    0.2499999999999996 # Al1
-  0.4999999999999999    0.4999999999999999    0.7499999999999997 # Al2
diff --git a/test/functional/python/data/tetragonal/POSCAR-085 b/test/functional/python/data/tetragonal/POSCAR-085
deleted file mode 100644
index 7e1a93fc9..000000000
--- a/test/functional/python/data/tetragonal/POSCAR-085
+++ /dev/null
@@ -1,21 +0,0 @@
-$cell vectors
-1.0
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-  0.0000000000000000    6.2609970539379711    0.0000000000000000
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- 2 10 2
-Direct
-  0.0000000000000000    0.5000000000000000    0.6176000000000000 # V1
-  0.5000000000000000    0.0000000000000000    0.3824000000000000 # V2
-  0.0000000000000000    0.5000000000000000    0.2200000000000006 # O1
-  0.5380000000000000    0.6829999999999997    0.2850000000000006 # O2
-  0.5000000000000000    0.0000000000000000    0.7800000000000007 # O3
-  0.9620000000000001    0.8170000000000004    0.7150000000000006 # O4
-  0.8170000000000004    0.0380000000000000    0.2850000000000006 # O5
-  0.4620000000000001    0.3170000000000003    0.2850000000000006 # O6
-  0.1829999999999997    0.9620000000000001    0.2850000000000006 # O7
-  0.6829999999999997    0.4620000000000001    0.7150000000000006 # O8
-  0.3170000000000003    0.5380000000000000    0.7150000000000006 # O9
-  0.0380000000000000    0.1829999999999997    0.7150000000000006 # O10
-  0.0000000000000000    0.0000000000000000    0.5000000000000000 # S1
-  0.5000000000000000    0.5000000000000000    0.5000000000000000 # S2
diff --git a/test/functional/python/data/tetragonal/POSCAR-085-2 b/test/functional/python/data/tetragonal/POSCAR-085-2
deleted file mode 100644
index 49ed047e9..000000000
--- a/test/functional/python/data/tetragonal/POSCAR-085-2
+++ /dev/null
@@ -1,41 +0,0 @@
-$cell vectors
-1.0
-  8.3799960568599605    0.0000000000000000    0.0000000000000000
-  0.0000000000000000    8.3799960568599605    0.0000000000000000
-  0.0000000000000000    0.0000000000000000    7.4899964756421369
- 2 8 24
-Direct
-  0.2499999999999996    0.2499999999999996    0.0603000000000003 # Zr1
-  0.7499999999999997    0.7499999999999997    0.9396999999999998 # Zr2
-  0.9940000000000000    0.9700000000000000    0.2698999999999999 # I1
-  0.0060000000000001    0.0299999999999999    0.7300999999999995 # I2
-  0.5299999999999998    0.9940000000000000    0.2698999999999999 # I3
-  0.4700000000000001    0.0060000000000001    0.7300999999999995 # I4
-  0.5060000000000000    0.5299999999999998    0.2698999999999999 # I5
-  0.4939999999999999    0.4700000000000001    0.7300999999999995 # I6
-  0.9700000000000000    0.5060000000000000    0.2698999999999999 # I7
-  0.0299999999999999    0.4939999999999999    0.7300999999999995 # I8
-  0.1547000000000002    0.9980000000000001    0.5577999999999997 # O1
-  0.0403999999999999    0.1787000000000000    0.2173000000000001 # O2
-  0.8419999999999999    0.9569999999999999    0.0928999999999996 # O3
-  0.8452999999999997    0.0019999999999998    0.4421999999999996 # O4
-  0.9596000000000000    0.8212999999999999    0.7827000000000000 # O5
-  0.1580000000000001    0.0430000000000000    0.9070999999999999 # O6
-  0.5019999999999999    0.1547000000000002    0.5577999999999997 # O7
-  0.3213000000000000    0.0403999999999999    0.2173000000000001 # O8
-  0.5430000000000000    0.8419999999999999    0.0928999999999996 # O9
-  0.4980000000000002    0.8452999999999997    0.4421999999999996 # O10
-  0.6787000000000000    0.9596000000000000    0.7827000000000000 # O11
-  0.4569999999999999    0.1580000000000001    0.9070999999999999 # O12
-  0.3453000000000004    0.5019999999999999    0.5577999999999997 # O13
-  0.4596000000000001    0.3213000000000000    0.2173000000000001 # O14
-  0.6580000000000000    0.5430000000000000    0.0928999999999996 # O15
-  0.6547000000000003    0.4980000000000002    0.4421999999999996 # O16
-  0.5403999999999999    0.6787000000000000    0.7827000000000000 # O17
-  0.3419999999999999    0.4569999999999999    0.9070999999999999 # O18
-  0.9980000000000001    0.3452999999999998    0.5577999999999997 # O19
-  0.1787000000000000    0.4596000000000001    0.2173000000000001 # O20
-  0.9569999999999999    0.6580000000000000    0.0928999999999996 # O21
-  0.0019999999999998    0.6547000000000003    0.4421999999999996 # O22
-  0.8212999999999999    0.5403999999999999    0.7827000000000000 # O23
-  0.0430000000000000    0.3419999999999999    0.9070999999999999 # O24
diff --git a/test/functional/python/data/tetragonal/POSCAR-086 b/test/functional/python/data/tetragonal/POSCAR-086
deleted file mode 100644
index 7f34da37c..000000000
--- a/test/functional/python/data/tetragonal/POSCAR-086
+++ /dev/null
@@ -1,39 +0,0 @@
-$cell vectors
-1.0
- 11.1869947360492095    0.0000000000000000    0.0000000000000000
-  0.0000000000000000   11.1869947360492095    0.0000000000000000
-  0.0000000000000000    0.0000000000000000    6.1889970878169809
- 8 8 16
-Direct
-  0.1169999999999998    0.1597000000000001    0.1700999999999996 # N1
-  0.8829999999999998    0.8402999999999998    0.8298999999999994 # N2
-  0.8402999999999998    0.6169999999999998    0.6700999999999996 # N3
-  0.1597000000000001    0.3829999999999996    0.3298999999999995 # N4
-  0.3829999999999996    0.3402999999999999    0.1700999999999996 # N5
-  0.6169999999999998    0.6596999999999996    0.8298999999999994 # N6
-  0.6596999999999996    0.8829999999999998    0.6700999999999996 # N7
-  0.3402999999999999    0.1169999999999998    0.3298999999999995 # N8
-  0.2048999999999999    0.0807000000000002    0.3086000000000003 # P1
-  0.7950999999999997    0.9192999999999997    0.6913999999999997 # P2
-  0.9192999999999997    0.7048999999999997    0.8085999999999993 # P3
-  0.0807000000000002    0.2951000000000001    0.1913999999999997 # P4
-  0.2951000000000001    0.4192999999999997    0.3086000000000003 # P5
-  0.7048999999999997    0.5806999999999997    0.6913999999999997 # P6
-  0.5806999999999997    0.7950999999999997    0.8085999999999993 # P7
-  0.4192999999999997    0.2048999999999999    0.1913999999999997 # P8
-  0.1412999999999999    0.0551000000000002    0.6358999999999998 # Br1
-  0.1930000000000001   -0.0959999999999999    0.1657000000000001 # Br2
-  0.8586999999999996    0.9448999999999994    0.3641000000000002 # Br3
-  0.8069999999999997    1.0959999999999999    0.8342999999999999 # Br4
-  0.9448999999999994    0.6412999999999999    1.1358999999999997 # Br5
-  1.0959999999999999    0.6930000000000002    0.6657000000000001 # Br6
-  0.0551000000000002    0.3587000000000000   -0.1358999999999997 # Br7
- -0.0959999999999999    0.3069999999999998    0.3342999999999998 # Br8
-  0.3587000000000000    0.4448999999999998    0.6358999999999998 # Br9
-  0.3069999999999998    0.5959999999999999    0.1657000000000001 # Br10
-  0.6412999999999999    0.5550999999999997    0.3641000000000002 # Br11
-  0.6930000000000002    0.4040000000000001    0.8342999999999999 # Br12
-  0.5551000000000003    0.8586999999999996    1.1358999999999997 # Br13
-  0.4040000000000001    0.8069999999999997    0.6657000000000001 # Br14
-  0.4448999999999998    0.1412999999999999   -0.1358999999999997 # Br15
-  0.5959999999999999    0.1930000000000001    0.3342999999999998 # Br16
diff --git a/test/functional/python/data/tetragonal/POSCAR-086-2 b/test/functional/python/data/tetragonal/POSCAR-086-2
deleted file mode 100644
index dd12755a0..000000000
--- a/test/functional/python/data/tetragonal/POSCAR-086-2
+++ /dev/null
@@ -1,25 +0,0 @@
-$cell vectors
-1.0
-  7.0699966732696797    0.0000000000000000    0.0000000000000000
-  0.0000000000000000    7.0699966732696797    0.0000000000000000
-  0.0000000000000000    0.0000000000000000    3.8219982015893534
- 2 8 8
-Direct
-  0.2500000000000002    0.2500000000000002    0.2499999999999997 # Nd1
-  0.7499999999999999    0.7499999999999999    0.7499999999999990 # Nd2
-  0.6250000000000001    0.1070000000000000    0.3619999999999998 # Co1
-  0.3749999999999999    0.8929999999999999    0.6380000000000001 # Co2
-  0.8929999999999999    0.1249999999999997    0.8619999999999991 # Co3
-  0.1070000000000000    0.8750000000000002    0.1379999999999995 # Co4
-  0.8750000000000002    0.3929999999999996    0.3619999999999998 # Co5
-  0.1249999999999997    0.6069999999999997    0.6380000000000001 # Co6
-  0.6069999999999997    0.3749999999999999    0.8619999999999991 # Co7
-  0.3930000000000003    0.6250000000000001    0.1379999999999995 # Co8
-  0.0250000000000004    0.5999999999999996    0.1249999999999998 # B1
-  0.9749999999999996    0.4000000000000003    0.8749999999999987 # B2
-  0.4000000000000003    0.5250000000000000    0.6249999999999990 # B3
-  0.5999999999999996    0.4750000000000000    0.3749999999999994 # B4
-  0.4750000000000000    0.8999999999999999    0.1249999999999998 # B5
-  0.5250000000000000    0.1000000000000001    0.8749999999999987 # B6
-  0.1000000000000001    0.9749999999999996    0.6249999999999990 # B7
-  0.8999999999999999    0.0249999999999996    0.3749999999999994 # B8
diff --git a/test/functional/python/data/tetragonal/POSCAR-087 b/test/functional/python/data/tetragonal/POSCAR-087
deleted file mode 100644
index 53f1eadac..000000000
--- a/test/functional/python/data/tetragonal/POSCAR-087
+++ /dev/null
@@ -1,65 +0,0 @@
-$cell vectors
-1.0
- 11.4079946320594772    0.0000000000000000    0.0000000000000000
-  0.0000000000000000   11.4079946320594772    0.0000000000000000
-  0.0000000000000000    0.0000000000000000   10.2559951741235977
- 12 16 30
-Direct
-  0.0000000000000000    0.0000000000000000    0.3044000000000000 # Ba1
-  0.2484000000000002    0.1304000000000000    0.0000000000000000 # Ba2
-  0.5000000000000000    0.5000000000000000    0.8043999999999999 # Ba3
-  0.7483999999999996    0.6304000000000000    0.4999999999999999 # Ba4
-  0.0000000000000000    0.0000000000000000    0.6955999999999999 # Ba5
-  0.7515999999999998    0.8695999999999998    0.0000000000000000 # Ba6
-  0.5000000000000000    0.5000000000000000    0.1956000000000000 # Ba7
-  0.2515999999999998    0.3696000000000000    0.4999999999999999 # Ba8
-  0.8695999999999998    0.2484000000000002    0.0000000000000000 # Ba9
-  0.3696000000000000    0.7483999999999996    0.4999999999999999 # Ba10
-  0.1304000000000000    0.7515999999999998    0.0000000000000000 # Ba11
-  0.6304000000000000    0.2515999999999998    0.4999999999999999 # Ba12
-  0.1536999999999998    0.4383999999999998    0.1364999999999998 # Fe1
-  0.6536999999999997    0.9383999999999998    0.6364999999999997 # Fe2
-  0.8462999999999997    0.5615999999999998    0.8634999999999996 # Fe3
-  0.3463000000000002    0.0615999999999998    0.3635000000000001 # Fe4
-  0.5615999999999998    0.1536999999999998    0.1364999999999998 # Fe5
-  0.0616000000000002    0.6536999999999997    0.6364999999999997 # Fe6
-  0.4384000000000002    0.8463000000000002    0.8634999999999996 # Fe7
-  0.9383999999999998    0.3462999999999997    0.3635000000000001 # Fe8
-  0.8462999999999997    0.5615999999999998    0.1364999999999998 # Fe9
-  0.3463000000000002    0.0615999999999998    0.6364999999999997 # Fe10
-  0.1537000000000002    0.4384000000000002    0.8634999999999996 # Fe11
-  0.6536999999999997    0.9383999999999998    0.3635000000000001 # Fe12
-  0.4384000000000002    0.8462999999999997    0.1364999999999998 # Fe13
-  0.9383999999999998    0.3463000000000002    0.6364999999999997 # Fe14
-  0.5615999999999998    0.1536999999999998    0.8634999999999996 # Fe15
-  0.0616000000000002    0.6536999999999997    0.3635000000000001 # Fe16
-  0.0790000000000000    0.2700000000000001    0.2266000000000001 # S1
-  0.3035000000000001    0.3950999999999998    0.0000000000000000 # S2
-  0.0000000000000000    0.5000000000000000    0.4999999999999999 # S3
-  0.0000000000000000    0.0000000000000000    0.0000000000000000 # S4
-  0.5790000000000000    0.7699999999999996    0.7266000000000000 # S5
-  0.8035000000000002    0.8950999999999999    0.4999999999999999 # S6
-  0.5000000000000000    0.0000000000000000    0.0000000000000000 # S7
-  0.5000000000000000    0.5000000000000000    0.4999999999999999 # S8
-  0.9209999999999995    0.7299999999999999    0.7733999999999999 # S9
-  0.6964999999999999    0.6049000000000001    0.0000000000000000 # S10
-  0.4210000000000000    0.2299999999999999    0.2733999999999999 # S11
-  0.1964999999999998    0.1048999999999996    0.4999999999999999 # S12
-  0.7299999999999999    0.0790000000000000    0.2266000000000001 # S13
-  0.6049000000000001    0.3034999999999996    0.0000000000000000 # S14
-  0.5000000000000000    0.0000000000000000    0.4999999999999999 # S15
-  0.2299999999999999    0.5790000000000000    0.7266000000000000 # S16
-  0.1049000000000001    0.8035000000000002    0.4999999999999999 # S17
-  0.0000000000000000    0.5000000000000000    0.0000000000000000 # S18
-  0.2700000000000001    0.9209999999999995    0.7733999999999999 # S19
-  0.3950999999999998    0.6964999999999999    0.0000000000000000 # S20
-  0.7699999999999996    0.4210000000000000    0.2733999999999999 # S21
-  0.8950999999999999    0.1964999999999998    0.4999999999999999 # S22
-  0.9209999999999995    0.7299999999999999    0.2266000000000001 # S23
-  0.4210000000000000    0.2299999999999999    0.7266000000000000 # S24
-  0.0790000000000000    0.2700000000000001    0.7733999999999999 # S25
-  0.5790000000000000    0.7699999999999996    0.2733999999999999 # S26
-  0.2700000000000001    0.9209999999999995    0.2266000000000001 # S27
-  0.7699999999999996    0.4210000000000000    0.7266000000000000 # S28
-  0.7299999999999999    0.0790000000000000    0.7733999999999999 # S29
-  0.2299999999999999    0.5790000000000000    0.2733999999999999 # S30
diff --git a/test/functional/python/data/tetragonal/POSCAR-087-2 b/test/functional/python/data/tetragonal/POSCAR-087-2
deleted file mode 100644
index 7d8224353..000000000
--- a/test/functional/python/data/tetragonal/POSCAR-087-2
+++ /dev/null
@@ -1,33 +0,0 @@
-$cell vectors
-1.0
-  9.8849953486945950    0.0000000000000000    0.0000000000000000
-  0.0000000000000000    9.8849953486945950    0.0000000000000000
-  0.0000000000000000    0.0000000000000000    3.1269985286158799
- 8 2 16
-Direct
-  0.3501999999999999    0.1677000000000002    0.0000000000000000 # Ru1
-  0.8501999999999997    0.6676999999999996    0.5000000000000009 # Ru2
-  0.6498000000000000    0.8322999999999996    0.0000000000000000 # Ru3
-  0.3322999999999998    0.8501999999999997    0.5000000000000009 # Ru4
-  0.1677000000000002    0.6498000000000000    0.0000000000000000 # Ru5
-  0.6676999999999996    0.1498000000000001    0.5000000000000009 # Ru6
-  0.1498000000000001    0.3322999999999998    0.5000000000000009 # Ru7
-  0.8322999999999996    0.3501999999999999    0.0000000000000000 # Ru8
-  0.0000000000000000    0.0000000000000000    0.5000000000000009 # K1
-  0.5000000000000000    0.5000000000000000    0.0000000000000000 # K2
-  0.1477999999999998    0.1985000000000001    0.0000000000000000 # O1
-  0.5458000000000000    0.1578000000000000    0.0000000000000000 # O2
-  0.6477999999999998    0.6985000000000000    0.5000000000000009 # O3
-  0.0457999999999999    0.6578000000000001    0.5000000000000009 # O4
-  0.8521999999999996    0.8014999999999999    0.0000000000000000 # O5
-  0.8421999999999999    0.5458000000000000    0.0000000000000000 # O6
-  0.3014999999999999    0.6477999999999998    0.5000000000000009 # O7
-  0.3421999999999999    0.0457999999999999    0.5000000000000009 # O8
-  0.1985000000000001    0.8521999999999996    0.0000000000000000 # O9
-  0.1578000000000000    0.4542000000000002    0.0000000000000000 # O10
-  0.6985000000000000    0.3522000000000001    0.5000000000000009 # O11
-  0.6578000000000001    0.9541999999999994    0.5000000000000009 # O12
-  0.4542000000000002    0.8421999999999999    0.0000000000000000 # O13
-  0.3522000000000001    0.3014999999999999    0.5000000000000009 # O14
-  0.9541999999999994    0.3421999999999999    0.5000000000000009 # O15
-  0.8014999999999999    0.1477999999999998    0.0000000000000000 # O16
diff --git a/test/functional/python/data/tetragonal/POSCAR-088 b/test/functional/python/data/tetragonal/POSCAR-088
deleted file mode 100644
index c18d36098..000000000
--- a/test/functional/python/data/tetragonal/POSCAR-088
+++ /dev/null
@@ -1,103 +0,0 @@
-$cell vectors
-1.0
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-  0.0000000000000000   13.6959935554598999    0.0000000000000000
-  0.0000000000000000    0.0000000000000000    5.9809971856896675
- 32 64
-Direct
-  0.1160000000000003    0.1229999999999999    0.4879999999999997 # Nb1
-  0.1329999999999999    0.1240000000000000    0.0310000000000003 # Nb2
-  0.6160000000000001    0.6230000000000001    0.9879999999999998 # Nb3
-  0.6330000000000000    0.6240000000000002    0.5310000000000002 # Nb4
-  0.8840000000000001    0.8770000000000001    0.5120000000000003 # Nb5
-  0.8670000000000000    0.8760000000000000    0.9689999999999998 # Nb6
-  0.3840000000000000    0.3769999999999999    0.0120000000000003 # Nb7
-  0.3669999999999999    0.3760000000000001    0.4689999999999997 # Nb8
-  0.6270000000000002    0.3660000000000002    0.7380000000000002 # Nb9
-  0.6260000000000002    0.3830000000000002    0.2809999999999998 # Nb10
-  0.1270000000000000    0.8660000000000000    0.2380000000000001 # Nb11
-  0.1260000000000003    0.8830000000000000    0.7809999999999998 # Nb12
-  0.3730000000000002    0.6340000000000002    0.2619999999999998 # Nb13
-  0.3740000000000003    0.6170000000000001    0.7190000000000000 # Nb14
-  0.8730000000000001    0.1340000000000001    0.7619999999999998 # Nb15
-  0.8740000000000002    0.1170000000000000    0.2190000000000001 # Nb16
-  0.8840000000000001    0.3769999999999999    0.4879999999999997 # Nb17
-  0.8670000000000000    0.3759999999999998    0.0310000000000003 # Nb18
-  0.3840000000000000    0.8770000000000001    0.9879999999999998 # Nb19
-  0.3670000000000003    0.8760000000000000    0.5310000000000002 # Nb20
-  0.1160000000000003    0.6230000000000001    0.5120000000000003 # Nb21
-  0.1329999999999999    0.6240000000000002    0.9689999999999998 # Nb22
-  0.6160000000000001    0.1229999999999999    0.0120000000000003 # Nb23
-  0.6330000000000000    0.1240000000000000    0.4689999999999997 # Nb24
-  0.3730000000000002    0.1340000000000001    0.7380000000000002 # Nb25
-  0.3739999999999999    0.1170000000000000    0.2809999999999998 # Nb26
-  0.8730000000000001    0.6340000000000002    0.2380000000000001 # Nb27
-  0.8740000000000002    0.6170000000000001    0.7809999999999998 # Nb28
-  0.6270000000000002    0.8660000000000000    0.2619999999999998 # Nb29
-  0.6260000000000002    0.8830000000000000    0.7190000000000000 # Nb30
-  0.1270000000000000    0.3660000000000002    0.7619999999999998 # Nb31
-  0.1259999999999999    0.3830000000000002    0.2190000000000001 # Nb32
-  0.9870000000000001    0.1329999999999999    0.9950000000000002 # O1
-  0.9760000000000002    0.1259999999999999    0.4849999999999998 # O2
-  0.2740000000000001    0.1190000000000002    0.9869999999999995 # O3
-  0.2650000000000002    0.1259999999999999    0.5089999999999995 # O4
-  0.4870000000000002    0.6330000000000000    0.4950000000000002 # O5
-  0.4760000000000001    0.6260000000000002    0.9849999999999999 # O6
-  0.7740000000000002    0.6190000000000001    0.4870000000000006 # O7
-  0.7649999999999999    0.6260000000000002    0.0089999999999996 # O8
-  0.0130000000000000    0.8670000000000000    0.0049999999999998 # O9
-  0.0240000000000001    0.8740000000000002    0.5150000000000001 # O10
-  0.7259999999999999    0.8810000000000003    0.0130000000000003 # O11
-  0.7350000000000003    0.8740000000000002    0.4910000000000004 # O12
-  0.5130000000000002    0.3669999999999999    0.5049999999999997 # O13
-  0.5239999999999999    0.3739999999999999    0.0150000000000002 # O14
-  0.2260000000000001    0.3810000000000001    0.5130000000000001 # O15
-  0.2350000000000001    0.3740000000000003    0.9909999999999995 # O16
-  0.6170000000000001    0.2370000000000003    0.2449999999999998 # O17
-  0.6240000000000002    0.2260000000000001    0.7350000000000002 # O18
-  0.6310000000000000    0.5239999999999999    0.2370000000000001 # O19
-  0.6240000000000002    0.5150000000000001    0.7589999999999999 # O20
-  0.1170000000000000    0.7370000000000001    0.7449999999999998 # O21
-  0.1240000000000000    0.7259999999999999    0.2350000000000003 # O22
-  0.1310000000000001    0.0240000000000001    0.7370000000000000 # O23
-  0.1240000000000000    0.0149999999999998    0.2590000000000000 # O24
-  0.3830000000000002    0.7630000000000002    0.7550000000000001 # O25
-  0.3760000000000001    0.7740000000000002    0.2649999999999997 # O26
-  0.3690000000000002    0.4760000000000001    0.7629999999999998 # O27
-  0.3760000000000001    0.4849999999999999    0.2410000000000000 # O28
-  0.8830000000000000    0.2629999999999999    0.2550000000000002 # O29
-  0.8760000000000000    0.2740000000000001    0.7649999999999997 # O30
-  0.8690000000000003    0.9760000000000002    0.2629999999999998 # O31
-  0.8760000000000000    0.9850000000000002    0.7409999999999999 # O32
-  0.0130000000000000    0.3670000000000003    0.9950000000000002 # O33
-  0.0240000000000001    0.3739999999999999    0.4849999999999998 # O34
-  0.7259999999999999    0.3810000000000001    0.9869999999999995 # O35
-  0.7350000000000003    0.3739999999999999    0.5089999999999995 # O36
-  0.5130000000000002    0.8670000000000000    0.4950000000000002 # O37
-  0.5240000000000004    0.8740000000000002    0.9849999999999999 # O38
-  0.2260000000000001    0.8810000000000003    0.4870000000000006 # O39
-  0.2350000000000001    0.8740000000000002    0.0089999999999996 # O40
-  0.9870000000000001    0.6330000000000000    0.0049999999999998 # O41
-  0.9760000000000002    0.6260000000000002    0.5150000000000001 # O42
-  0.2740000000000001    0.6190000000000001    0.0130000000000003 # O43
-  0.2650000000000002    0.6260000000000002    0.4910000000000004 # O44
-  0.4870000000000002    0.1329999999999999    0.5049999999999997 # O45
-  0.4760000000000001    0.1259999999999999    0.0150000000000002 # O46
-  0.7740000000000002    0.1190000000000002    0.5130000000000001 # O47
-  0.7650000000000003    0.1259999999999999    0.9909999999999995 # O48
-  0.3830000000000002    0.2629999999999999    0.2449999999999998 # O49
-  0.3760000000000001    0.2740000000000001    0.7350000000000002 # O50
-  0.3690000000000002    0.9760000000000002    0.2370000000000001 # O51
-  0.3760000000000001    0.9850000000000002    0.7589999999999999 # O52
-  0.8830000000000000    0.7630000000000002    0.7449999999999998 # O53
-  0.8760000000000000    0.7740000000000002    0.2350000000000003 # O54
-  0.8690000000000001    0.4760000000000001    0.7370000000000000 # O55
-  0.8760000000000000    0.4849999999999999    0.2590000000000000 # O56
-  0.6170000000000001    0.7370000000000001    0.7550000000000001 # O57
-  0.6240000000000002    0.7259999999999999    0.2649999999999997 # O58
-  0.6310000000000003    0.0240000000000001    0.7629999999999998 # O59
-  0.6240000000000002    0.0149999999999998    0.2410000000000000 # O60
-  0.1170000000000000    0.2370000000000003    0.2550000000000002 # O61
-  0.1240000000000000    0.2260000000000001    0.7649999999999997 # O62
-  0.1310000000000001    0.5239999999999999    0.2629999999999998 # O63
-  0.1240000000000000    0.5150000000000001    0.7409999999999999 # O64
diff --git a/test/functional/python/data/tetragonal/POSCAR-088-2 b/test/functional/python/data/tetragonal/POSCAR-088-2
deleted file mode 100644
index 40836b375..000000000
--- a/test/functional/python/data/tetragonal/POSCAR-088-2
+++ /dev/null
@@ -1,47 +0,0 @@
-$cell vectors
-1.0
-  5.7409972986196927    0.0000000000000000    0.0000000000000000
-  0.0000000000000000    5.7409972986196927    0.0000000000000000
-  0.0000000000000000    0.0000000000000000   13.1209938260214241
- 4 4 16 16
-Direct
-  0.0000000000000000    0.2500000000000000    0.1250000000000001 # Tc1
-  0.5000000000000000    0.7500000000000000    0.6249999999999998 # Tc2
-  0.0000000000000000    0.7500000000000000    0.8749999999999999 # Tc3
-  0.5000000000000000    0.2500000000000000    0.3749999999999999 # Tc4
-  0.0000000000000000    0.2500000000000000    0.6249999999999998 # N1
-  0.5000000000000000    0.7500000000000000    0.1250000000000001 # N2
-  0.0000000000000000    0.7500000000000000    0.3749999999999999 # N3
-  0.5000000000000000    0.2500000000000000    0.8749999999999999 # N4
-  0.1107000000000002    0.4676000000000003    0.1997999999999999 # O1
-  0.6107000000000002    0.9676000000000003    0.6998000000000000 # O2
- -0.1107000000000002    0.5324000000000007    0.8001999999999998 # O3
-  0.3892999999999999    0.0323999999999996    0.3002000000000002 # O4
-  0.2823999999999997    0.3607000000000002    0.4498000000000001 # O5
- -0.2175999999999995    0.8607000000000002    0.9497999999999998 # O6
-  0.7176000000000005    0.6392999999999999    0.5502000000000000 # O7
-  0.2176000000000004    0.1392999999999998    0.0501999999999999 # O8
- -0.1107000000000002    0.0323999999999996    0.1997999999999999 # O9
-  0.3892999999999999    0.5323999999999997    0.6998000000000000 # O10
-  0.1107000000000002    0.9676000000000003    0.8001999999999998 # O11
-  0.6107000000000002    0.4676000000000003    0.3002000000000002 # O12
-  0.7176000000000005    0.1392999999999998    0.4498000000000001 # O13
-  0.2176000000000004    0.6392999999999999    0.9497999999999998 # O14
-  0.2823999999999997    0.8607000000000002    0.5502000000000000 # O15
- -0.2176000000000004    0.3607000000000002    0.0501999999999999 # O16
-  0.0970000000000005    0.1889999999999998    0.5929999999999997 # H1
-  0.5969999999999995    0.6889999999999998    0.0930000000000001 # H2
- -0.0969999999999995    0.8110000000000004    0.4069999999999999 # H3
-  0.4030000000000005    0.3110000000000002    0.9069999999999999 # H4
-  0.5610000000000002    0.3470000000000005    0.8430000000000000 # H5
-  0.0610000000000002    0.8470000000000005    0.3429999999999999 # H6
-  0.4389999999999998    0.6529999999999997    0.1570000000000001 # H7
- -0.0610000000000002    0.1530000000000005    0.6569999999999998 # H8
- -0.0969999999999995    0.3110000000000002    0.5929999999999997 # H9
-  0.4030000000000005    0.8110000000000004    0.0930000000000001 # H10
-  0.0970000000000005    0.6889999999999998    0.4069999999999999 # H11
-  0.5970000000000005    0.1889999999999998    0.9069999999999999 # H12
-  0.4389999999999998    0.1530000000000005    0.8430000000000000 # H13
- -0.0610000000000002    0.6529999999999997    0.3429999999999999 # H14
-  0.5610000000000002    0.8469999999999995    0.1570000000000001 # H15
-  0.0610000000000002    0.3470000000000005    0.6569999999999998 # H16
diff --git a/test/functional/python/data/tetragonal/POSCAR-090 b/test/functional/python/data/tetragonal/POSCAR-090
deleted file mode 100644
index 8819befa3..000000000
--- a/test/functional/python/data/tetragonal/POSCAR-090
+++ /dev/null
@@ -1,61 +0,0 @@
-$cell vectors
-1.0
-  9.5597955017147775    0.0000000000000000    0.0000000000000000
-  0.0000000000000000    9.5597955017147775    0.0000000000000000
-  0.0000000000000000    0.0000000000000000    7.1599966309209186
- 2 8 2 8 34
-Direct
-  0.0000000000000000    0.0000000000000000    0.0000000000000000 # Ba1
-  0.4999999999999997    0.4999999999999997    0.0000000000000000 # Ba2
-  0.2638000000000000    0.9846999999999996    0.4069999999999999 # Cu1
-  0.5152999999999999    0.7637999999999995    0.4069999999999999 # Cu2
-  0.7361999999999999    0.0153000000000002    0.4069999999999999 # Cu3
-  0.4847000000000000    0.2362000000000002    0.4069999999999999 # Cu4
-  0.7637999999999995    0.5152999999999999    0.5930000000000001 # Cu5
-  0.2362000000000002    0.4847000000000000    0.5930000000000001 # Cu6
-  0.9846999999999996    0.2638000000000000    0.5930000000000001 # Cu7
-  0.0153000000000002    0.7361999999999999    0.5930000000000001 # Cu8
-  0.5000000000000001    0.9999999999999999    0.9769999999999996 # V1
-  0.0000000000000000    0.4999999999999997    0.0230000000000002 # V2
-  0.2792000000000001    0.1884999999999997    0.7390999999999996 # P1
-  0.3114999999999999    0.7791999999999998    0.7390999999999996 # P2
-  0.7207999999999998    0.8115000000000000    0.7390999999999996 # P3
-  0.6884999999999999    0.2208000000000007    0.7390999999999996 # P4
-  0.7791999999999998    0.3114999999999999    0.2609000000000003 # P5
-  0.2208000000000001    0.6884999999999999    0.2609000000000003 # P6
-  0.1885000000000003    0.2792000000000001    0.2609000000000003 # P7
-  0.8114999999999994    0.7207999999999998    0.2609000000000003 # P8
-  0.3475000000000003    0.1335999999999998    0.5535000000000002 # O1
-  0.1214000000000001    0.1619999999999999    0.7293000000000001 # O2
-  0.3334000000000000    0.1036000000000000    0.9057000000000004 # O3
-  0.5000000000000001    0.9999999999999999    0.2035000000000003 # O4
-  0.3162000000000000    0.3439999999999996    0.7532000000000001 # O5
-  0.3663999999999998    0.8474999999999998    0.5535000000000002 # O6
-  0.3380000000000002    0.6213999999999996    0.7293000000000001 # O7
-  0.3964000000000002    0.8333999999999997    0.9057000000000004 # O8
-  0.1560000000000000    0.8162000000000001    0.7532000000000001 # O9
-  0.6525000000000002    0.8663999999999998    0.5535000000000002 # O10
-  0.8785999999999997    0.8379999999999999    0.7293000000000001 # O11
-  0.6666000000000002    0.8963999999999996    0.9057000000000004 # O12
-  0.6837999999999999    0.6559999999999996    0.7532000000000001 # O13
-  0.6335999999999999    0.1525000000000005    0.5535000000000002 # O14
-  0.6620000000000000    0.3786000000000007    0.7293000000000001 # O15
-  0.6036000000000002    0.1666000000000007    0.9057000000000004 # O16
-  0.8439999999999998    0.1838000000000008    0.7532000000000001 # O17
-  0.8474999999999998    0.3663999999999998    0.4464999999999998 # O18
-  0.6213999999999996    0.3380000000000002    0.2706999999999998 # O19
-  0.8333999999999997    0.3963999999999996    0.0943000000000003 # O20
-  0.0000000000000000    0.5000000000000001    0.7964999999999995 # O21
-  0.8161999999999996    0.1560000000000000    0.2467999999999998 # O22
-  0.1525000000000000    0.6335999999999999    0.4464999999999998 # O23
-  0.3786000000000001    0.6620000000000000    0.2706999999999998 # O24
-  0.1666000000000001    0.6036000000000002    0.0943000000000003 # O25
-  0.1838000000000002    0.8439999999999998    0.2467999999999998 # O26
-  0.1335999999999998    0.3474999999999997    0.4464999999999998 # O27
-  0.1619999999999999    0.1214000000000001    0.2706999999999998 # O28
-  0.1036000000000000    0.3334000000000000    0.0943000000000003 # O29
-  0.3439999999999996    0.3162000000000000    0.2467999999999998 # O30
-  0.8663999999999998    0.6524999999999996    0.4464999999999998 # O31
-  0.8379999999999999    0.8785999999999997    0.2706999999999998 # O32
-  0.8963999999999996    0.6665999999999997    0.0943000000000003 # O33
-  0.6559999999999996    0.6837999999999999    0.2467999999999998 # O34
diff --git a/test/functional/python/data/tetragonal/POSCAR-090-2 b/test/functional/python/data/tetragonal/POSCAR-090-2
deleted file mode 100644
index bfbc8d957..000000000
--- a/test/functional/python/data/tetragonal/POSCAR-090-2
+++ /dev/null
@@ -1,43 +0,0 @@
-$cell vectors
-1.0
-  7.4299965038746407    0.0000000000000000    0.0000000000000000
-  0.0000000000000000    7.4299965038746407    0.0000000000000000
-  0.0000000000000000    0.0000000000000000   10.6099950075518112
- 4 8 24
-Direct
-  0.2500000000000000    0.2500000000000000    0.2499999999999997 # Sn1
-  0.7500000000000001    0.7500000000000001    0.2499999999999997 # Sn2
-  0.2500000000000000    0.7500000000000001    0.7499999999999997 # Sn3
-  0.7500000000000001    0.2500000000000000    0.7499999999999997 # Sn4
-  0.0000000000000000    0.0000000000000000    0.0000000000000000 # K1
-  0.0000000000000000    0.0000000000000000    0.5000000000000000 # K2
-  0.5000000000000000    0.5000000000000000    0.0000000000000000 # K3
-  0.5000000000000000    0.5000000000000000    0.5000000000000000 # K4
-  0.0000000000000000    0.5000000000000000    0.0000000000000000 # K5
-  0.0000000000000000    0.5000000000000000    0.5000000000000000 # K6
-  0.5000000000000000    0.0000000000000000    0.0000000000000000 # K7
-  0.5000000000000000    0.0000000000000000    0.5000000000000000 # K8
-  0.2500000000000000    0.2500000000000000    0.5399999999999998 # Br1
-  0.2500000000000000    0.2500000000000000    0.9800000000000000 # Br2
-  0.2200000000000002    0.0000000000000000    0.2449999999999998 # Br3
-  0.7500000000000001    0.7500000000000001    0.5399999999999998 # Br4
-  0.7500000000000001    0.7500000000000001    0.9800000000000000 # Br5
-  0.7200000000000002    0.5000000000000000    0.2449999999999998 # Br6
-  0.0000000000000000    0.7200000000000002    0.2449999999999998 # Br7
-  0.5000000000000000    0.2200000000000002    0.2449999999999998 # Br8
-  0.7799999999999999    0.0000000000000000    0.2449999999999998 # Br9
-  0.2799999999999999    0.5000000000000000    0.2449999999999998 # Br10
-  0.0000000000000000    0.2799999999999999    0.2449999999999998 # Br11
-  0.5000000000000000    0.7799999999999999    0.2449999999999998 # Br12
-  0.2500000000000000    0.7500000000000001    0.4599999999999997 # Br13
-  0.2500000000000000    0.7500000000000001    0.0200000000000001 # Br14
-  0.2200000000000002    0.0000000000000000    0.7549999999999997 # Br15
-  0.7500000000000001    0.2500000000000000    0.4599999999999997 # Br16
-  0.7500000000000001    0.2500000000000000    0.0200000000000001 # Br17
-  0.7200000000000002    0.5000000000000000    0.7549999999999997 # Br18
-  0.7799999999999999    0.0000000000000000    0.7549999999999997 # Br19
-  0.2799999999999999    0.5000000000000000    0.7549999999999997 # Br20
-  0.0000000000000000    0.7200000000000002    0.7549999999999997 # Br21
-  0.5000000000000000    0.2200000000000002    0.7549999999999997 # Br22
-  0.0000000000000000    0.2799999999999999    0.7549999999999997 # Br23
-  0.5000000000000000    0.7799999999999999    0.7549999999999997 # Br24
diff --git a/test/functional/python/data/tetragonal/POSCAR-091 b/test/functional/python/data/tetragonal/POSCAR-091
deleted file mode 100644
index 17c68949f..000000000
--- a/test/functional/python/data/tetragonal/POSCAR-091
+++ /dev/null
@@ -1,39 +0,0 @@
-$cell vectors
-1.0
-  7.0081967023491600    0.0000000000000000    0.0000000000000000
-  0.0000000000000000    7.0081967023491600    0.0000000000000000
-  0.0000000000000000    0.0000000000000000    8.6517959289667061
- 12 4 16
-Direct
-  0.2574999999999997    0.0000000000000000    0.2499999999999998 # Ag1
-  0.0000000000000000    0.2084999999999998    0.0000000000000000 # Ag2
-  0.5000000000000003    0.7921999999999999    0.0000000000000000 # Ag3
-  0.0000000000000000    0.2574999999999997    0.4999999999999996 # Ag4
-  0.7915000000000001    0.0000000000000000    0.2499999999999998 # Ag5
-  0.2077999999999999    0.5000000000000003    0.2499999999999998 # Ag6
-  0.7425000000000000    0.0000000000000000    0.7500000000000001 # Ag7
-  0.0000000000000000    0.7915000000000001    0.4999999999999996 # Ag8
-  0.5000000000000003    0.2077999999999999    0.4999999999999996 # Ag9
-  0.0000000000000000    0.7425000000000000    0.0000000000000000 # Ag10
-  0.2084999999999998    0.0000000000000000    0.7500000000000001 # Ag11
-  0.7921999999999999    0.5000000000000003    0.7500000000000001 # Ag12
-  0.5000000000000003    0.2803999999999999    0.0000000000000000 # Ru1
-  0.7195999999999999    0.5000000000000003    0.2499999999999998 # Ru2
-  0.5000000000000003    0.7195999999999999    0.4999999999999996 # Ru3
-  0.2803999999999999    0.5000000000000003    0.7500000000000001 # Ru4
-  0.6940999999999999    0.4871999999999998    0.0247999999999999 # O1
-  0.3062999999999997    0.0904999999999998    0.0159000000000003 # O2
-  0.5128000000000001    0.6940999999999999    0.2747999999999998 # O3
-  0.9095000000000001    0.3062999999999997    0.2659000000000001 # O4
-  0.3058999999999999    0.5128000000000001    0.5248000000000003 # O5
-  0.6937000000000002    0.9095000000000001    0.5159000000000000 # O6
-  0.4871999999999998    0.3058999999999999    0.7747999999999999 # O7
-  0.0904999999999998    0.6937000000000002    0.7658999999999997 # O8
-  0.6940999999999999    0.5128000000000001    0.4751999999999997 # O9
-  0.3063000000000005    0.9095000000000001    0.4841000000000000 # O10
-  0.3058999999999999    0.4872000000000006    0.9752000000000000 # O11
-  0.6937000000000002    0.0904999999999998    0.9840999999999995 # O12
-  0.4871999999999998    0.6940999999999999    0.7252000000000002 # O13
-  0.0904999999999998    0.3063000000000005    0.7340999999999999 # O14
-  0.5128000000000001    0.3058999999999999    0.2251999999999999 # O15
-  0.9095000000000001    0.6937000000000002    0.2341000000000002 # O16
diff --git a/test/functional/python/data/tetragonal/POSCAR-091-2 b/test/functional/python/data/tetragonal/POSCAR-091-2
deleted file mode 100644
index 17d499d86..000000000
--- a/test/functional/python/data/tetragonal/POSCAR-091-2
+++ /dev/null
@@ -1,199 +0,0 @@
-$cell vectors
-1.0
- 12.4639941351673649    0.0000000000000000    0.0000000000000000
-  0.0000000000000000   12.4639941351673649    0.0000000000000000
-  0.0000000000000000    0.0000000000000053   26.2229876609831365
- 64 128
-Direct
-  0.3349000000000003    0.7906000000000000    0.0576999999999999 # Si1
-  0.3347000000000002    0.5369000000000000    0.0574999999999999 # Si2
-  0.7117999999999998    0.7931000000000000    0.0573999999999999 # Si3
-  0.7117000000000002    0.5423000000000001    0.0578000000000001 # Si4
-  0.9578999999999999    0.7959999999999999    0.0541000000000001 # Si5
-  0.9576999999999999    0.5414000000000002    0.0551000000000000 # Si6
-  0.1388000000000000    0.8612000000000000    0.1250000000000000 # Si7
-  0.5283000000000000    0.8587000000000000    0.1253000000000000 # Si8
-  0.5275000000000000    0.4725000000000000    0.1250000000000000 # Si9
-  0.2094000000000001    0.3349000000000001    0.3077000000000000 # Si10
-  0.4631000000000001    0.3347000000000001    0.3075000000000002 # Si11
-  0.2069000000000000    0.7118000000000002    0.3073999999999998 # Si12
-  0.4577000000000004    0.7117000000000001    0.3078000000000000 # Si13
-  0.2040000000000000    0.9578999999999998    0.3040999999999999 # Si14
-  0.4586000000000002    0.9577000000000002    0.3051000000000000 # Si15
-  0.1388000000000000    0.1387999999999998    0.3749999999999998 # Si16
-  0.1413000000000000    0.5282999999999999    0.3752999999999999 # Si17
-  0.5275000000000004    0.5274999999999999    0.3749999999999998 # Si18
-  0.6651000000000002    0.2093999999999998    0.5577000000000001 # Si19
-  0.6653000000000002    0.4630999999999998    0.5575000000000002 # Si20
-  0.2882000000000001    0.2068999999999998    0.5574000000000000 # Si21
-  0.2882999999999999    0.4577000000000002    0.5578000000000002 # Si22
-  0.0421000000000001    0.2039999999999997    0.5540999999999999 # Si23
-  0.0423000000000001    0.4586000000000000    0.5550999999999999 # Si24
-  0.8612000000000000    0.1387999999999997    0.6250000000000000 # Si25
-  0.4717000000000001    0.1412999999999997    0.6252999999999999 # Si26
-  0.4725000000000001    0.5275000000000002    0.6250000000000001 # Si27
-  0.7906000000000004    0.6650999999999999    0.8077000000000001 # Si28
-  0.5369000000000004    0.6652999999999999    0.8075000000000000 # Si29
-  0.7931000000000004    0.2881999999999998    0.8074000000000000 # Si30
-  0.5423000000000001    0.2882999999999999    0.8078000000000000 # Si31
-  0.7960000000000005    0.0420999999999997    0.8041000000000000 # Si32
-  0.5414000000000002    0.0422999999999998    0.8051000000000001 # Si33
-  0.8612000000000000    0.8611999999999996    0.8750000000000001 # Si34
-  0.8587000000000000    0.4716999999999997    0.8752999999999999 # Si35
-  0.4725000000000001    0.4725000000000001    0.8750000000000001 # Si36
-  0.3348999999999998    0.2093999999999999    0.4423000000000000 # Si37
-  0.3347000000000002    0.4630999999999999    0.4424999999999997 # Si38
-  0.7117999999999998    0.2068999999999998    0.4426000000000000 # Si39
-  0.7117000000000002    0.4576999999999997    0.4422000000000000 # Si40
-  0.9578999999999999    0.2039999999999998    0.4459000000000001 # Si41
-  0.9576999999999999    0.4586000000000001    0.4449000000000000 # Si42
-  0.5283000000000000    0.1412999999999998    0.3746999999999999 # Si43
-  0.6651000000000002    0.7906000000000000    0.9422999999999999 # Si44
-  0.6653000000000002    0.5368999999999999    0.9425000000000000 # Si45
-  0.2882000000000001    0.7930999999999999    0.9426000000000000 # Si46
-  0.2883000000000003    0.5422999999999997    0.9422000000000003 # Si47
-  0.0421000000000001    0.7960000000000000    0.9458999999999999 # Si48
-  0.0423000000000001    0.5413999999999998    0.9449000000000000 # Si49
-  0.4717000000000001    0.8586999999999997    0.8746999999999999 # Si50
-  0.7906000000000004    0.3349000000000000    0.6923000000000002 # Si51
-  0.5369000000000000    0.3346999999999999    0.6925000000000000 # Si52
-  0.7931000000000004    0.7118000000000000    0.6926000000000000 # Si53
-  0.5423000000000001    0.7116999999999999    0.6922000000000000 # Si54
-  0.7960000000000005    0.9579000000000000    0.6959000000000001 # Si55
-  0.5414000000000002    0.9577000000000000    0.6949000000000002 # Si56
-  0.8587000000000000    0.5282999999999998    0.6247000000000001 # Si57
-  0.2094000000000001    0.6650999999999997    0.1923000000000000 # Si58
-  0.4631000000000001    0.6653000000000001    0.1924999999999999 # Si59
-  0.2069000000000000    0.2882000000000001    0.1925999999999999 # Si60
-  0.4576999999999999    0.2882999999999998    0.1922000000000000 # Si61
-  0.2040000000000000    0.0421000000000000    0.1959000000000000 # Si62
-  0.4586000000000002    0.0423000000000000    0.1948999999999999 # Si63
-  0.1413000000000000    0.4717000000000000    0.1247000000000001 # Si64
-  0.3234000000000001    0.6637000000000000    0.0673999999999999 # O1
-  0.3347000000000002    0.8228999999999999    0.9979000000000001 # O2
-  0.2263000000000003    0.8492000000000003    0.0796000000000001 # O3
-  0.4458000000000003    0.8389000000000003    0.0783000000000000 # O4
-  0.3370000000000002    0.5096999999999998    0.9971999999999999 # O5
-  0.2302000000000000    0.4794999999999999    0.0823000000000000 # O6
-  0.4488000000000002    0.4906000000000000    0.0771999999999999 # O7
-  0.7064999999999999    0.6687000000000002    0.0704000000000000 # O8
-  0.8362000000000002    0.8364000000000001    0.0618000000000001 # O9
-  0.6455000000000001    0.8614000000000002    0.0989000000000001 # O10
-  0.8364000000000001    0.5035999999999999    0.0611000000000000 # O11
-  0.6431000000000001    0.4764000000000002    0.0990000000000001 # O12
-  0.0000000000000000    0.8443000000000004    0.0000000000000000 # O13
-  0.9687999999999999    0.6685999999999999    0.0601000000000001 # O14
-  0.0255000000000002    0.8528000000000000    0.0972000000000001 # O15
-  0.0000000000000000    0.4993000000000001    0.0000000000000000 # O16
-  0.0259000000000002    0.4859000000000001    0.0993000000000001 # O17
-  0.3363000000000000    0.3234000000000000    0.3174000000000002 # O18
-  0.1771000000000001    0.3347000000000001    0.2479000000000001 # O19
-  0.1508000000000003    0.2262999999999997    0.3295999999999999 # O20
-  0.1611000000000002    0.4458000000000001    0.3282999999999999 # O21
-  0.4903000000000001    0.3370000000000001    0.2471999999999999 # O22
-  0.5205000000000002    0.2301999999999998    0.3322999999999999 # O23
-  0.5094000000000001    0.4488000000000000    0.3271999999999998 # O24
-  0.3313000000000003    0.7064999999999998    0.3203999999999999 # O25
-  0.1636000000000003    0.8362000000000001    0.3118000000000000 # O26
-  0.1385999999999999    0.6455000000000000    0.3489000000000000 # O27
-  0.4964000000000001    0.8364000000000000    0.3111000000000000 # O28
-  0.5236000000000002    0.6431000000000000    0.3490000000000000 # O29
-  0.1557000000000001   -0.0000000000000001    0.2500000000000001 # O30
-  0.3314000000000001    0.9688000000000002    0.3100999999999999 # O31
-  0.1472000000000000    0.0255000000000000    0.3471999999999999 # O32
-  0.5006999999999999   -0.0000000000000001    0.2500000000000001 # O33
-  0.5140999999999999    0.0259000000000000    0.3492999999999999 # O34
-  0.6766000000000003    0.3363000000000001    0.5673999999999999 # O35
-  0.6653000000000002    0.1770999999999999    0.4979000000000000 # O36
-  0.7737000000000002    0.1508000000000000    0.5796000000000000 # O37
-  0.5542000000000001    0.1611000000000000    0.5783000000000001 # O38
-  0.6630000000000001    0.4902999999999999    0.4971999999999998 # O39
-  0.7697999999999998    0.5205000000000000    0.5823000000000004 # O40
-  0.5511999999999999    0.5093999999999999    0.5772000000000003 # O41
-  0.2935000000000000    0.3313000000000000    0.5704000000000001 # O42
-  0.1637999999999999    0.1636000000000000    0.5617999999999999 # O43
-  0.3544999999999999    0.1385999999999997    0.5988999999999998 # O44
-  0.1636000000000003    0.4963999999999998    0.5610999999999998 # O45
-  0.3569000000000002    0.5236000000000000    0.5990000000000002 # O46
-  0.0000000000000000    0.1556999999999999    0.4999999999999999 # O47
-  0.0312000000000001    0.3313999999999999    0.5600999999999999 # O48
-  0.9745000000000001    0.1471999999999997    0.5972000000000001 # O49
-  0.0000000000000000    0.5007000000000001    0.4999999999999999 # O50
-  0.9741000000000002    0.5141000000000001    0.5992999999999998 # O51
-  0.6637000000000000    0.6766000000000000    0.8174000000000002 # O52
-  0.8229000000000003    0.6652999999999999    0.7479000000000000 # O53
-  0.8492000000000003    0.7736999999999998    0.8296000000000002 # O54
-  0.8389000000000003    0.5541999999999998    0.8283000000000000 # O55
-  0.5097000000000003    0.6629999999999998    0.7472000000000001 # O56
-  0.4795000000000003    0.7697999999999995    0.8323000000000000 # O57
-  0.4906000000000004    0.5512000000000000    0.8272000000000000 # O58
-  0.6687000000000002    0.2934999999999997    0.8204000000000002 # O59
-  0.8364000000000001    0.1637999999999999    0.8118000000000002 # O60
-  0.8614000000000002    0.3545000000000001    0.8489000000000001 # O61
-  0.5036000000000004    0.1635999999999999    0.8110999999999998 # O62
-  0.4764000000000003    0.3568999999999998    0.8490000000000000 # O63
-  0.8443000000000004   -0.0000000000000003    0.7500000000000000 # O64
-  0.6685999999999999    0.0312000000000002    0.8100999999999999 # O65
-  0.8528000000000000    0.9744999999999998    0.8472000000000002 # O66
-  0.4993000000000001   -0.0000000000000003    0.7500000000000000 # O67
-  0.4859000000000002    0.9740999999999999    0.8493000000000001 # O68
-  0.3234000000000001    0.3362999999999998    0.4325999999999998 # O69
-  0.3347000000000002    0.1770999999999999    0.5020999999999999 # O70
-  0.2262999999999998    0.1508000000000001    0.4204000000000000 # O71
-  0.4458000000000003    0.1611000000000000    0.4216999999999999 # O72
-  0.3370000000000002    0.4902999999999999    0.5027999999999998 # O73
-  0.2302000000000000    0.5205000000000000    0.4176999999999999 # O74
-  0.4488000000000002    0.5093999999999999    0.4228000000000001 # O75
-  0.7064999999999999    0.3313000000000001    0.4295999999999998 # O76
-  0.8362000000000002    0.1636000000000001    0.4381999999999999 # O77
-  0.6455000000000001    0.1385999999999998    0.4011000000000000 # O78
-  0.8364000000000001    0.4963999999999999    0.4389000000000000 # O79
-  0.6431000000000001    0.5236000000000000    0.4009999999999998 # O80
-  0.9687999999999999    0.3313999999999999    0.4398999999999999 # O81
-  0.0255000000000002    0.1471999999999998    0.4028000000000001 # O82
-  0.0259000000000002    0.5140999999999997    0.4006999999999998 # O83
-  0.6766000000000003    0.6636999999999995    0.9326000000000001 # O84
-  0.6653000000000002    0.8228999999999999    0.0021000000000000 # O85
-  0.7737000000000002    0.8491999999999998    0.9204000000000001 # O86
-  0.5542000000000001    0.8388999999999999    0.9217000000000002 # O87
-  0.6630000000000001    0.5096999999999999    0.0028000000000001 # O88
-  0.7697999999999998    0.4794999999999999    0.9177000000000001 # O89
-  0.5511999999999999    0.4906000000000000    0.9227999999999998 # O90
-  0.2935000000000000    0.6686999999999997    0.9296000000000001 # O91
-  0.1638000000000003    0.8363999999999997    0.9382000000000001 # O92
-  0.3545000000000004    0.8613999999999998    0.9011000000000002 # O93
-  0.1636000000000003    0.5035999999999999    0.9389000000000001 # O94
-  0.3569000000000002    0.4763999999999999    0.9009999999999999 # O95
-  0.0312000000000001    0.6686000000000000    0.9399000000000001 # O96
-  0.9745000000000001    0.8527999999999997    0.9027999999999998 # O97
-  0.9741000000000002    0.4858999999999998    0.9007000000000002 # O98
-  0.6637000000000000    0.3233999999999999    0.6826000000000001 # O99
-  0.8229000000000003    0.3346999999999999    0.7521000000000001 # O100
-  0.8492000000000003    0.2263000000000000    0.6704000000000001 # O101
-  0.8389000000000003    0.4458000000000000    0.6717000000000002 # O102
-  0.5097000000000003    0.3369999999999999    0.7528000000000001 # O103
-  0.4794999999999999    0.2301999999999997    0.6676999999999997 # O104
-  0.4906000000000000    0.4487999999999999    0.6728000000000003 # O105
-  0.6687000000000002    0.7064999999999996    0.6796000000000002 # O106
-  0.8364000000000001    0.8361999999999998    0.6882000000000003 # O107
-  0.8614000000000002    0.6454999999999999    0.6510999999999999 # O108
-  0.5036000000000004    0.8363999999999998    0.6889000000000001 # O109
-  0.4764000000000003    0.6430999999999999    0.6510000000000002 # O110
-  0.6685999999999999    0.9688000000000000    0.6899000000000000 # O111
-  0.8528000000000000    0.0254999999999999    0.6528000000000002 # O112
-  0.4859000000000002    0.0258999999999999    0.6507000000000002 # O113
-  0.3363000000000000    0.6765999999999998    0.1825999999999999 # O114
-  0.1771000000000001    0.6653000000000001    0.2520999999999998 # O115
-  0.1508000000000003    0.7737000000000001    0.1704000000000000 # O116
-  0.1611000000000002    0.5542000000000000    0.1717000000000001 # O117
-  0.4903000000000001    0.6630000000000000    0.2528000000000000 # O118
-  0.5205000000000002    0.7697999999999997    0.1677000000000001 # O119
-  0.5094000000000001    0.5511999999999998    0.1727999999999999 # O120
-  0.3313000000000003    0.2934999999999999    0.1796000000000001 # O121
-  0.1635999999999998    0.1637999999999998    0.1882000000000000 # O122
-  0.1385999999999999    0.3544999999999999    0.1511000000000000 # O123
-  0.4964000000000001    0.1635999999999997    0.1888999999999999 # O124
-  0.5236000000000002    0.3569000000000001    0.1510000000000000 # O125
-  0.3314000000000001    0.0312000000000000    0.1899000000000000 # O126
-  0.1472000000000000    0.9745000000000000    0.1528000000000000 # O127
-  0.5140999999999999    0.9740999999999996    0.1507000000000000 # O128
diff --git a/test/functional/python/data/tetragonal/POSCAR-092 b/test/functional/python/data/tetragonal/POSCAR-092
deleted file mode 100644
index e3812f137..000000000
--- a/test/functional/python/data/tetragonal/POSCAR-092
+++ /dev/null
@@ -1,87 +0,0 @@
-$cell vectors
-1.0
-  7.1039966572712574    0.0000000000000000    0.0000000000000000
-  0.0000000000000000    7.1039966572712574    0.0000000000000000
-  0.0000000000000000    0.0000000000000053   36.5969827795828024
- 48 32
-Direct
-  0.9660000000000000    0.9660000000000000    0.0000000000000000 # Y1
-  0.3170000000000000    0.3170000000000000    0.0000000000000000 # Y2
-  0.8080000000000005    0.4430000000000001    0.0156000000000001 # Y3
-  0.1629999999999999    0.6590000000000001    0.0679999999999999 # Y4
-  0.6449999999999999    0.8090000000000001    0.0747000000000001 # Y5
-  0.0120000000000003    0.1629999999999999    0.0891000000000001 # Y6
-  0.5140000000000000    0.2930000000000000    0.0933000000000000 # Y7
-  0.5340000000000005    0.4660000000000002    0.2500000000000000 # Y8
-  0.1830000000000004    0.8170000000000002    0.2500000000000000 # Y9
-  0.0570000000000003    0.3079999999999999    0.2656000000000000 # Y10
-  0.8410000000000002    0.6630000000000000    0.3180000000000001 # Y11
-  0.6910000000000003    0.1450000000000000    0.3247000000000000 # Y12
-  0.3370000000000005    0.5119999999999998    0.3391000000000000 # Y13
-  0.2070000000000002    0.0140000000000001    0.3433000000000000 # Y14
-  0.0340000000000001    0.0339999999999997    0.5000000000000000 # Y15
-  0.6830000000000001    0.6830000000000005    0.5000000000000000 # Y16
-  0.1920000000000003    0.5570000000000004    0.5156000000000001 # Y17
-  0.8370000000000001    0.3410000000000002    0.5680000000000001 # Y18
-  0.3550000000000001    0.1909999999999994    0.5747000000000000 # Y19
-  0.9880000000000005    0.8369999999999996    0.5890999999999998 # Y20
-  0.4860000000000000    0.7070000000000002    0.5932999999999999 # Y21
-  0.4660000000000004    0.5339999999999999    0.7500000000000000 # Y22
-  0.8170000000000004    0.1829999999999999    0.7500000000000000 # Y23
-  0.9430000000000004    0.6920000000000002    0.7656000000000001 # Y24
-  0.1590000000000006    0.3369999999999999    0.8180000000000002 # Y25
-  0.3090000000000006    0.8549999999999999    0.8247000000000000 # Y26
-  0.6630000000000003    0.4880000000000002    0.8391000000000000 # Y27
-  0.7930000000000006    0.9859999999999998    0.8433000000000000 # Y28
-  0.3080000000000001    0.0569999999999997    0.7344000000000001 # Y29
-  0.6630000000000003    0.8409999999999996    0.6820000000000001 # Y30
-  0.1450000000000002    0.6909999999999997    0.6753000000000000 # Y31
-  0.5120000000000000    0.3370000000000000    0.6609000000000002 # Y32
-  0.0140000000000003    0.2069999999999997    0.6567000000000002 # Y33
-  0.6919999999999999    0.9430000000000002    0.2344000000000000 # Y34
-  0.3369999999999997    0.1589999999999997    0.1820000000000000 # Y35
-  0.8549999999999998    0.3090000000000004    0.1753000000000001 # Y36
-  0.4880000000000001    0.6630000000000001    0.1609000000000000 # Y37
-  0.9860000000000004    0.7929999999999997    0.1567000000000000 # Y38
-  0.4430000000000008    0.8079999999999997    0.9844000000000001 # Y39
-  0.6590000000000001    0.1630000000000000    0.9320000000000002 # Y40
-  0.8090000000000002    0.6449999999999999    0.9253000000000002 # Y41
-  0.1630000000000007    0.0119999999999996    0.9109000000000003 # Y42
-  0.2930000000000001    0.5140000000000000    0.9067000000000001 # Y43
-  0.5569999999999999    0.1919999999999999    0.4844000000000001 # Y44
-  0.3410000000000006    0.8369999999999997    0.4320000000000000 # Y45
-  0.1909999999999999    0.3549999999999998    0.4253000000000000 # Y46
-  0.8370000000000001    0.9880000000000002    0.4109000000000000 # Y47
-  0.7069999999999997    0.4859999999999998    0.4067000000000001 # Y48
-  0.3100000000000001    0.0080000000000002    0.0484000000000001 # Ni1
-  0.6299999999999999    0.1009999999999999    0.0257000000000000 # Ni2
-  0.8399999999999999    0.5099999999999998    0.1063000000000000 # Ni3
-  0.3220000000000005    0.9430000000000003    0.1167000000000000 # Ni4
-  0.4920000000000002    0.8100000000000003    0.2984000000000000 # Ni5
-  0.3990000000000005    0.1300000000000000    0.2757000000000000 # Ni6
-  0.9900000000000005    0.3399999999999999    0.3563000000000000 # Ni7
-  0.5569999999999999    0.8220000000000000    0.3667000000000001 # Ni8
-  0.6899999999999998    0.9920000000000001    0.5484000000000001 # Ni9
-  0.3700000000000002    0.8989999999999998    0.5257000000000002 # Ni10
-  0.1600000000000002    0.4899999999999997    0.6063000000000003 # Ni11
-  0.6780000000000004    0.0569999999999998    0.6167000000000001 # Ni12
-  0.5080000000000006    0.1899999999999996    0.7984000000000001 # Ni13
-  0.6010000000000003    0.8700000000000000    0.7757000000000001 # Ni14
-  0.0100000000000002    0.6600000000000000    0.8563000000000003 # Ni15
-  0.4430000000000001    0.1780000000000000    0.8667000000000002 # Ni16
-  0.8100000000000005    0.4919999999999997    0.7015999999999999 # Ni17
-  0.1300000000000002    0.3990000000000000    0.7243000000000001 # Ni18
-  0.3400000000000002    0.9900000000000001    0.6437000000000000 # Ni19
-  0.8220000000000002    0.5570000000000003    0.6333000000000002 # Ni20
-  0.1900000000000002    0.5079999999999998    0.2016000000000000 # Ni21
-  0.8700000000000006    0.6010000000000001    0.2243000000000001 # Ni22
-  0.6599999999999998    0.0100000000000001    0.1437000000000001 # Ni23
-  0.1779999999999999    0.4430000000000000    0.1333000000000001 # Ni24
-  0.0080000000000002    0.3100000000000002    0.9516000000000002 # Ni25
-  0.1010000000000006    0.6299999999999998    0.9743000000000003 # Ni26
-  0.5100000000000007    0.8399999999999999    0.8937000000000000 # Ni27
-  0.9430000000000004    0.3219999999999998    0.8833000000000001 # Ni28
-  0.9920000000000005    0.6900000000000004    0.4516000000000000 # Ni29
-  0.8990000000000002    0.3699999999999998    0.4743000000000001 # Ni30
-  0.4900000000000002    0.1599999999999999    0.3937000000000001 # Ni31
-  0.0570000000000003    0.6780000000000000    0.3833000000000000 # Ni32
diff --git a/test/functional/python/data/tetragonal/POSCAR-092-2 b/test/functional/python/data/tetragonal/POSCAR-092-2
deleted file mode 100644
index 5d8cd77a6..000000000
--- a/test/functional/python/data/tetragonal/POSCAR-092-2
+++ /dev/null
@@ -1,59 +0,0 @@
-$cell vectors
-1.0
-  6.5899968991297264    0.0000000000000000    0.0000000000000000
-  0.0000000000000000    6.5899968991297264    0.0000000000000000
-  0.0000000000000000    0.0000000000000000   17.0399919819682175
- 8 8 36
-Direct
-  0.4782000000000005    0.6504999999999997    0.0923000000000000 # Sb1
- -0.1504999999999998    0.9782000000000004    0.3422999999999999 # Sb2
-  0.5218000000000004    0.3495000000000002    0.5923000000000002 # Sb3
-  1.1505000000000005    0.0218000000000004    0.8423000000000000 # Sb4
-  0.9782000000000004   -0.1504999999999998    0.6576999999999998 # Sb5
-  0.0218000000000004    1.1505000000000005    0.1577000000000000 # Sb6
-  0.6504999999999997    0.4782000000000005   -0.0923000000000000 # Sb7
-  0.3495000000000002    0.5218000000000004    0.4077000000000000 # Sb8
-  0.1473000000000000    0.5338000000000003   -0.0530000000000001 # S1
- -0.0338000000000003    0.6472999999999999    0.1970000000000002 # S2
-  0.8527000000000000    0.4662000000000004    0.4470000000000001 # S3
-  1.0338000000000003    0.3527000000000000    0.6970000000000000 # S4
-  0.6472999999999999   -0.0337999999999995    0.8030000000000002 # S5
-  0.3527000000000000    1.0338000000000003    0.3030000000000001 # S6
-  0.5338000000000003    0.1473000000000000    0.0530000000000001 # S7
-  0.4662000000000004    0.8527000000000000    0.5530000000000000 # S8
-  0.0000000000000000    0.3746999999999999   -0.0459999999999999 # O1
-  0.2065999999999998    0.6099000000000001    0.0230000000000000 # O2
-  0.3292000000000004    0.4629999999999998   -0.0980000000000001 # O3
-  0.0467999999999998    0.6968999999999997   -0.0940000000000001 # O4
-  0.6378000000000003    0.6378000000000003    0.0000000000000000 # O5
-  0.1253000000000002    0.4999999999999999    0.2040000000000000 # O6
- -0.1099000000000002    0.7066000000000007    0.2730000000000002 # O7
-  0.0370000000000001    0.8292000000000002    0.1520000000000001 # O8
- -0.1968999999999999    0.5468000000000005    0.1560000000000001 # O9
- -0.1378000000000003    1.1378000000000001    0.2500000000000000 # O10
-  1.0000000000000009    0.6253000000000002    0.4540000000000000 # O11
-  0.7934000000000000    0.3901000000000006    0.5230000000000001 # O12
-  0.6708000000000003    0.5370000000000000    0.4020000000000001 # O13
-  0.9532000000000002    0.3031000000000000    0.4060000000000000 # O14
-  0.3622000000000005    0.3622000000000005    0.5000000000000002 # O15
-  0.8747000000000006    0.4999999999999999    0.7039999999999998 # O16
-  1.1099000000000010    0.2934000000000001    0.7730000000000001 # O17
-  0.9630000000000007    0.1708000000000004    0.6520000000000000 # O18
-  1.1969000000000007    0.4532000000000002    0.6559999999999999 # O19
-  1.1378000000000001   -0.1378000000000003    0.7500000000000001 # O20
-  0.4999999999999999    0.1253000000000002    0.7960000000000004 # O21
-  0.7066000000000007   -0.1099000000000002    0.7270000000000002 # O22
-  0.8292000000000002    0.0370000000000001    0.8480000000000000 # O23
-  0.5468000000000005   -0.1968999999999999    0.8439999999999999 # O24
-  0.4999999999999999    0.8747000000000006    0.2960000000000002 # O25
-  0.2934000000000001    1.1099000000000010    0.2270000000000000 # O26
-  0.1708000000000004    0.9630000000000007    0.3480000000000001 # O27
-  0.4532000000000002    1.1969000000000007    0.3440000000000001 # O28
-  0.3746999999999999    0.0000000000000000    0.0459999999999999 # O29
-  0.6099000000000001    0.2065999999999998   -0.0230000000000000 # O30
-  0.4629999999999998    0.3292000000000004    0.0980000000000001 # O31
-  0.6968999999999997    0.0467999999999998    0.0940000000000001 # O32
-  0.6253000000000002    1.0000000000000009    0.5460000000000002 # O33
-  0.3901000000000006    0.7934000000000000    0.4769999999999999 # O34
-  0.5370000000000000    0.6708000000000003    0.5980000000000000 # O35
-  0.3031000000000000    0.9532000000000002    0.5940000000000000 # O36
diff --git a/test/functional/python/data/tetragonal/POSCAR-092-3 b/test/functional/python/data/tetragonal/POSCAR-092-3
deleted file mode 100644
index 58a9dfc50..000000000
--- a/test/functional/python/data/tetragonal/POSCAR-092-3
+++ /dev/null
@@ -1,32 +0,0 @@
-$cell vectors
-   1.00000000000000
-     4.0643712983834455    0.0000000000000000    0.0000000000000000
-     0.0000000000000000    4.0643712983838070    0.0000000000000000
-     0.0000000000000000    0.0000000000000000    5.6346473254990181
-   4   8
-Direct
-  0.3104835876939455  0.3104835876939455  0.0000000000000000
-  0.1895164123060545  0.8104835876939452  0.2500000000000000
-  0.6895164123060548  0.6895164123060548  0.5000000000000000
-  0.8104835876939452  0.1895164123060545  0.7500000000000000
-  0.2285875164715268  0.1552150730745774  0.2088186912759548
-  0.3447849269254225  0.7285875164715337  0.4588186912759548
-  0.7714124835284663  0.8447849269254226  0.7088186912759549
-  0.6552150730745774  0.2714124835284803  0.9588186912759549
-  0.7285875164715337  0.3447849269254225  0.5411813087240451
-  0.2714124835284803  0.6552150730745774  0.0411813087240452
-  0.1552150730745774  0.2285875164715268  0.7911813087240451
-  0.8447849269254226  0.7714124835284663  0.2911813087240452
-
-  0.00000000E+00  0.00000000E+00  0.00000000E+00
-  0.00000000E+00  0.00000000E+00  0.00000000E+00
-  0.00000000E+00  0.00000000E+00  0.00000000E+00
-  0.00000000E+00  0.00000000E+00  0.00000000E+00
-  0.00000000E+00  0.00000000E+00  0.00000000E+00
-  0.00000000E+00  0.00000000E+00  0.00000000E+00
-  0.00000000E+00  0.00000000E+00  0.00000000E+00
-  0.00000000E+00  0.00000000E+00  0.00000000E+00
-  0.00000000E+00  0.00000000E+00  0.00000000E+00
-  0.00000000E+00  0.00000000E+00  0.00000000E+00
-  0.00000000E+00  0.00000000E+00  0.00000000E+00
-  0.00000000E+00  0.00000000E+00  0.00000000E+00
diff --git a/test/functional/python/data/tetragonal/POSCAR-094 b/test/functional/python/data/tetragonal/POSCAR-094
deleted file mode 100644
index 20f1c3dc0..000000000
--- a/test/functional/python/data/tetragonal/POSCAR-094
+++ /dev/null
@@ -1,25 +0,0 @@
-$cell vectors
-1.0
-  4.6862977949000992    0.0000000000000000    0.0000000000000000
-  0.0000000000000000    4.6862977949000992    0.0000000000000000
-  0.0000000000000000    0.0000000000000000    9.1909956752505835
- 4 2 12
-Direct
-  0.0000000000000000    0.0000000000000000    0.3376999999999997 # Li1
-  0.4999999999999993    0.5000000000000004    0.8377000000000001 # Li2
-  0.4999999999999993    0.4999999999999993    0.1623000000000001 # Li3
-  0.0000000000000000    0.0000000000000000    0.6623000000000000 # Li4
-  0.0000000000000000    0.0000000000000000    0.0000000000000000 # Mo1
-  0.4999999999999993    0.4999999999999993    0.4999999999999998 # Mo2
-  0.2929999999999998    0.3159999999999998    0.3424000000000000 # F1
-  0.2906999999999996    0.2906999999999996    0.0000000000000000 # F2
-  0.1839999999999996   -0.2069999999999995   -0.1575999999999999 # F3
-  0.2092999999999998    0.7907000000000002    0.4999999999999998 # F4
-  0.7070000000000000    0.6840000000000002    0.3424000000000000 # F5
- -0.2906999999999996   -0.2906999999999996    0.0000000000000000 # F6
- -0.1839999999999996    0.2069999999999995   -0.1575999999999999 # F7
-  0.7907000000000002    0.2092999999999998    0.4999999999999998 # F8
- -0.2069999999999995    0.1839999999999996    0.1575999999999999 # F9
-  0.2069999999999995   -0.1839999999999996    0.1575999999999999 # F10
-  0.3159999999999998    0.2929999999999998    0.6575999999999996 # F11
-  0.6840000000000002    0.7070000000000000    0.6575999999999996 # F12
diff --git a/test/functional/python/data/tetragonal/POSCAR-094-2 b/test/functional/python/data/tetragonal/POSCAR-094-2
deleted file mode 100644
index 01f06fe43..000000000
--- a/test/functional/python/data/tetragonal/POSCAR-094-2
+++ /dev/null
@@ -1,191 +0,0 @@
-$cell vectors
-1.0
-  9.9619953124628751    0.0000000000000000    0.0000000000000000
-  0.0000000000000000    9.9619953124628751    0.0000000000000000
-  0.0000000000000000    0.0000000000000000   13.4139936881526847
- 24 32 48 80
-Direct
-  0.4371000000000003    0.4371000000000003    0.2500000000000000 # Na1
-  0.4493000000000001    0.5506999999999999    0.7499999999999999 # Na2
-  0.4618000000000002    0.4511999999999998    0.4980999999999999 # Na3
-  0.0628999999999999   -0.0628999999999999   -0.2500000000000000 # Na4
- -0.0507000000000001   -0.0507000000000001    0.2500000000000000 # Na5
-  0.0487999999999998   -0.0382000000000001   -0.0019000000000002 # Na6
-  0.5629000000000002    0.5629000000000002    0.2500000000000000 # Na7
-  0.5507000000000003    0.4493000000000001    0.7499999999999999 # Na8
-  0.5382000000000003    0.5488000000000001    0.4980999999999999 # Na9
- -0.0628999999999999    0.0628999999999999   -0.2500000000000000 # Na10
-  0.0507000000000001    0.0507000000000001    0.2500000000000000 # Na11
- -0.0487999999999998    0.0382000000000001   -0.0019000000000002 # Na12
- -0.0628999999999999    0.0628999999999999    0.2500000000000000 # Na13
- -0.0507000000000001   -0.0507000000000001   -0.2500000000000000 # Na14
- -0.0382000000000001    0.0487999999999998    0.0019000000000002 # Na15
-  0.0628999999999999   -0.0628999999999999    0.2500000000000000 # Na16
-  0.0507000000000001    0.0507000000000001   -0.2500000000000000 # Na17
-  0.0382000000000001   -0.0487999999999998    0.0019000000000002 # Na18
-  0.4371000000000003    0.4371000000000003    0.7499999999999999 # Na19
-  0.5506999999999999    0.4493000000000001    0.2500000000000000 # Na20
-  0.4511999999999998    0.4618000000000002    0.5018999999999998 # Na21
-  0.5629000000000002    0.5628999999999997    0.7499999999999999 # Na22
-  0.4493000000000001    0.5506999999999999    0.2500000000000000 # Na23
-  0.5488000000000001    0.5382000000000003    0.5018999999999998 # Na24
-  0.3619000000000001    0.5522000000000001    0.1515000000000001 # O1
-  0.3506000000000003    0.5450000000000000    0.1049999999999997 # O2
-  0.6525000000000002    0.5191000000000000    0.6529999999999998 # O3
-  0.6282000000000004    0.5558000000000000    0.6024999999999999 # O4
- -0.0521999999999999   -0.1381000000000001   -0.3485000000000000 # O5
- -0.0450000000000002   -0.1494000000000000   -0.3949999999999999 # O6
- -0.0190999999999998    0.1524999999999999    0.1530000000000002 # O7
- -0.0557999999999997    0.1282000000000001    0.1024999999999999 # O8
-  0.6381000000000004    0.4477999999999999    0.1515000000000001 # O9
-  0.6494000000000002    0.4550000000000000    0.1049999999999997 # O10
-  0.3475000000000004    0.4809000000000005    0.6529999999999998 # O11
-  0.3718000000000001    0.4442000000000000    0.6024999999999999 # O12
-  0.0521999999999999    0.1381000000000001   -0.3485000000000000 # O13
-  0.0449999999999997    0.1494000000000000   -0.3949999999999999 # O14
-  0.0190999999999998   -0.1524999999999999    0.1530000000000002 # O15
-  0.0558000000000002   -0.1282000000000001    0.1024999999999999 # O16
- -0.1381000000000001   -0.0521999999999999    0.3485000000000000 # O17
- -0.1494000000000000   -0.0450000000000002    0.3949999999999999 # O18
-  0.1524999999999999   -0.0190999999999998   -0.1530000000000002 # O19
-  0.1282000000000001   -0.0558000000000002   -0.1024999999999999 # O20
-  0.1381000000000001    0.0521999999999999    0.3485000000000000 # O21
-  0.1494000000000000    0.0450000000000002    0.3949999999999999 # O22
- -0.1524999999999999    0.0190999999999998   -0.1530000000000002 # O23
- -0.1282000000000001    0.0558000000000002   -0.1024999999999999 # O24
-  0.5522000000000001    0.3619000000000001    0.8484999999999999 # O25
-  0.5450000000000005    0.3506000000000003    0.8949999999999998 # O26
-  0.5191000000000000    0.6525000000000002    0.3469999999999998 # O27
-  0.5558000000000000    0.6282000000000004    0.3975000000000001 # O28
-  0.4477999999999999    0.6381000000000004    0.8484999999999999 # O29
-  0.4550000000000000    0.6494000000000002    0.8949999999999998 # O30
-  0.4808999999999999    0.3475000000000004    0.3469999999999998 # O31
-  0.4442000000000000    0.3718000000000001    0.3975000000000001 # O32
-  0.4378999999999999    0.0636000000000001    0.0113999999999999 # B1
-  0.4389000000000003    0.0645000000000001    0.2268999999999999 # B2
-  0.3352000000000002    0.0412000000000002    0.1187999999999998 # B3
-  0.6034000000000002    0.1012999999999998    0.0523000000000000 # B4
-  0.6024000000000004    0.1006000000000002    0.1853000000000000 # B5
-  0.4623999999999999    0.1652000000000001    0.1189999999999999 # B6
-  0.4364000000000002   -0.0620999999999999    0.5113999999999999 # B7
-  0.4355000000000001   -0.0611000000000000    0.7269000000000000 # B8
-  0.4588000000000001   -0.1648000000000001    0.6187999999999998 # B9
-  0.3986999999999999    0.1034000000000004    0.5523000000000000 # B10
-  0.3994000000000001    0.1024000000000001    0.6853000000000000 # B11
-  0.3348000000000001   -0.0375999999999998    0.6189999999999999 # B12
-  0.5621000000000002   -0.0636000000000001    0.0113999999999999 # B13
-  0.5610999999999997   -0.0645000000000001    0.2268999999999999 # B14
-  0.6648000000000003   -0.0412000000000002    0.1187999999999998 # B15
-  0.3965999999999998   -0.1012999999999998    0.0523000000000000 # B16
-  0.3976000000000002   -0.1006000000000002    0.1853000000000000 # B17
-  0.5376000000000001   -0.1652000000000001    0.1189999999999999 # B18
-  0.5635999999999999    0.0621000000000004    0.5113999999999999 # B19
-  0.5645000000000003    0.0611000000000000    0.7269000000000000 # B20
-  0.5412000000000000    0.1648000000000001    0.6187999999999998 # B21
-  0.6013000000000002   -0.1033999999999999    0.5523000000000000 # B22
-  0.6006000000000004   -0.1024000000000001    0.6853000000000000 # B23
-  0.6652000000000003    0.0376000000000003    0.6189999999999999 # B24
- -0.0620999999999999    0.4364000000000002    0.4885999999999998 # B25
- -0.0611000000000000    0.4355000000000001    0.2731000000000002 # B26
- -0.1648000000000001    0.4588000000000001    0.3811999999999998 # B27
-  0.1034000000000004    0.3987000000000004    0.4476999999999999 # B28
-  0.1024000000000001    0.3994000000000001    0.3147000000000000 # B29
- -0.0375999999999998    0.3348000000000001    0.3810000000000002 # B30
-  0.0621000000000004    0.5636000000000004    0.4885999999999998 # B31
-  0.0611000000000000    0.5644999999999999    0.2731000000000002 # B32
-  0.1648000000000001    0.5412000000000000    0.3811999999999998 # B33
- -0.1033999999999999    0.6013000000000002    0.4476999999999999 # B34
- -0.1024000000000001    0.6006000000000004    0.3147000000000000 # B35
-  0.0376000000000003    0.6652000000000003    0.3810000000000002 # B36
-  0.0636000000000001    0.4379000000000004    0.9886000000000003 # B37
-  0.0645000000000001    0.4389000000000003    0.7730999999999997 # B38
-  0.0412000000000002    0.3352000000000002    0.8812000000000003 # B39
-  0.1013000000000004    0.6034000000000002    0.9477000000000000 # B40
-  0.1006000000000002    0.6024000000000004    0.8146999999999996 # B41
-  0.1652000000000001    0.4624000000000004    0.8809999999999998 # B42
- -0.0636000000000001    0.5621000000000002    0.9886000000000003 # B43
- -0.0645000000000001    0.5611000000000004    0.7730999999999997 # B44
- -0.0412000000000002    0.6648000000000003    0.8812000000000003 # B45
- -0.1012999999999998    0.3966000000000003    0.9477000000000000 # B46
- -0.1006000000000002    0.3976000000000002    0.8146999999999996 # B47
- -0.1652000000000001    0.5376000000000001    0.8809999999999998 # B48
-  0.3999999999999998    0.1050000000000000   -0.0520000000000000 # H1
-  0.3960000000000000    0.1070000000000002    0.2940000000000000 # H2
-  0.2169999999999999    0.0689999999999999    0.1180000000000002 # H3
-  0.6800000000000002    0.1630000000000002    0.0069999999999999 # H4
-  0.6640000000000003    0.1750000000000002    0.2300000000000001 # H5
-  0.4279999999999998    0.2729999999999999    0.1220000000000001 # H6
-  0.6240000000000002    0.3319999999999999    0.3819999999999999 # H7
-  0.5119999999999997    0.2729999999999999    0.3670000000000001 # H8
-  0.3430000000000001    0.3720000000000004    0.8760000000000000 # H9
-  0.4640000000000000    0.2790000000000000    0.8979999999999998 # H10
-  0.3950000000000002   -0.0999999999999998    0.4480000000000000 # H11
-  0.3930000000000000   -0.1039999999999997    0.7940000000000000 # H12
-  0.4310000000000004   -0.2829999999999998    0.6179999999999998 # H13
-  0.3370000000000001    0.1800000000000005    0.5069999999999999 # H14
-  0.3250000000000000    0.1640000000000005    0.7300000000000001 # H15
-  0.2269999999999998   -0.0719999999999999    0.6220000000000001 # H16
-  0.1679999999999998    0.1240000000000005    0.8819999999999999 # H17
-  0.2269999999999998    0.0120000000000001   -0.1330000000000000 # H18
-  0.1280000000000004    0.8430000000000003    0.3760000000000002 # H19
-  0.2210000000000003   -0.0360000000000002    0.3980000000000002 # H20
-  0.6000000000000001   -0.1050000000000000   -0.0520000000000000 # H21
-  0.6040000000000000   -0.1070000000000002    0.2940000000000000 # H22
-  0.7830000000000000   -0.0689999999999999    0.1180000000000002 # H23
-  0.3199999999999998   -0.1630000000000002    0.0069999999999999 # H24
-  0.3360000000000002   -0.1750000000000002    0.2300000000000001 # H25
-  0.5720000000000002   -0.2729999999999999    0.1220000000000001 # H26
-  0.3760000000000003    0.6680000000000001    0.3819999999999999 # H27
-  0.4880000000000002    0.7270000000000001    0.3670000000000001 # H28
-  0.6570000000000005    0.6280000000000001    0.8760000000000000 # H29
-  0.5359999999999998    0.7210000000000001    0.8979999999999998 # H30
-  0.6050000000000003    0.1000000000000004    0.4480000000000000 # H31
-  0.6070000000000000    0.1040000000000002    0.7940000000000000 # H32
-  0.5690000000000001    0.2830000000000003    0.6179999999999998 # H33
-  0.6629999999999999   -0.1799999999999999    0.5069999999999999 # H34
-  0.6750000000000005   -0.1640000000000000    0.7300000000000001 # H35
-  0.7730000000000001    0.0720000000000004    0.6220000000000001 # H36
-  0.8320000000000001    0.8760000000000006    0.8819999999999999 # H37
- -0.2269999999999998   -0.0120000000000001   -0.1330000000000000 # H38
-  0.8720000000000003    0.1570000000000001    0.3760000000000002 # H39
- -0.2209999999999998    0.0359999999999997    0.3980000000000002 # H40
- -0.0999999999999998    0.3950000000000002    0.5520000000000000 # H41
- -0.1040000000000002    0.3930000000000000    0.2059999999999999 # H42
- -0.2829999999999998    0.4310000000000004    0.3819999999999999 # H43
-  0.1800000000000005    0.3370000000000001    0.4929999999999997 # H44
-  0.1640000000000000    0.3250000000000000    0.2699999999999999 # H45
- -0.0719999999999999    0.2269999999999998    0.3779999999999999 # H46
-  0.1240000000000000    0.1679999999999998    0.1180000000000002 # H47
-  0.0120000000000001    0.2269999999999998    0.1330000000000000 # H48
-  0.8430000000000003    0.1280000000000004    0.6240000000000000 # H49
- -0.0360000000000002    0.2210000000000003   -0.3980000000000002 # H50
-  0.1000000000000004    0.6050000000000003    0.5520000000000000 # H51
-  0.1040000000000002    0.6070000000000000    0.2059999999999999 # H52
-  0.2830000000000003    0.5690000000000001    0.3819999999999999 # H53
- -0.1799999999999999    0.6630000000000005    0.4929999999999997 # H54
- -0.1640000000000000    0.6750000000000000    0.2699999999999999 # H55
-  0.0720000000000004    0.7730000000000001    0.3779999999999999 # H56
-  0.8760000000000000    0.8320000000000001    0.1180000000000002 # H57
- -0.0120000000000001   -0.2269999999999998    0.1330000000000000 # H58
-  0.1570000000000001    0.8720000000000003    0.6240000000000000 # H59
-  0.0360000000000002   -0.2210000000000003   -0.3980000000000002 # H60
-  0.1050000000000000    0.4000000000000004    1.0520000000000003 # H61
-  0.1070000000000002    0.3960000000000000    0.7059999999999997 # H62
-  0.0690000000000004    0.2169999999999999    0.8819999999999999 # H63
-  0.1630000000000002    0.6800000000000002    0.9929999999999997 # H64
-  0.1750000000000002    0.6640000000000003    0.7699999999999999 # H65
-  0.2730000000000004    0.4280000000000004    0.8779999999999998 # H66
-  0.3320000000000004    0.6240000000000002    0.6179999999999998 # H67
-  0.2730000000000004    0.5120000000000002    0.6330000000000000 # H68
-  0.3719999999999999    0.3430000000000001    0.1239999999999999 # H69
-  0.2790000000000000    0.4640000000000000    0.1019999999999999 # H70
- -0.1050000000000000    0.6000000000000001    1.0520000000000003 # H71
- -0.1069999999999997    0.6040000000000000    0.7059999999999997 # H72
- -0.0689999999999999    0.7830000000000007    0.8819999999999999 # H73
- -0.1629999999999997    0.3200000000000003    0.9929999999999997 # H74
- -0.1749999999999997    0.3360000000000002    0.7699999999999999 # H75
- -0.2729999999999999    0.5720000000000002    0.8779999999999998 # H76
-  0.6680000000000001    0.3760000000000003    0.6179999999999998 # H77
-  0.7270000000000001    0.4880000000000002    0.6330000000000000 # H78
-  0.6280000000000001    0.6570000000000005    0.1239999999999999 # H79
-  0.7210000000000001    0.5359999999999998    0.1019999999999999 # H80
diff --git a/test/functional/python/data/tetragonal/POSCAR-094-3 b/test/functional/python/data/tetragonal/POSCAR-094-3
deleted file mode 100644
index 27c4a3a14..000000000
--- a/test/functional/python/data/tetragonal/POSCAR-094-3
+++ /dev/null
@@ -1,51 +0,0 @@
-$cell vectors
-1.0
-  7.3449965438706899    0.0000000000000000    0.0000000000000000
-  0.0000000000000000    7.3449965438706899    0.0000000000000000
-  0.0000000000000000    0.0000000000000000   10.3999951063655800
- 6 10 28
-Direct
-  0.0000000000000000    0.5000000000000003    0.4984000000000002 # Fe1
-  0.0000000000000000    0.0000000000000000    0.0000000000000000 # Fe2
-  0.0000000000000000    0.5000000000000003    0.9984000000000002 # Fe3
-  0.5000000000000003    0.5000000000000003    0.5000000000000000 # Fe4
-  0.5000000000000003    0.0000000000000000    0.0015999999999998 # Fe5
-  0.5000000000000003    0.0000000000000000    0.5016000000000004 # Fe6
-  0.2651999999999998    0.7311999999999999    0.2596999999999999 # Na1
-  0.0000000000000000    0.0000000000000000    0.5000000000000000 # Na2
-  0.7688000000000008    0.7652000000000003    0.7597000000000005 # Na3
-  0.5000000000000003    0.5000000000000003    0.0000000000000000 # Na4
-  0.7348000000000002    0.2688000000000003    0.2596999999999999 # Na5
-  0.2312000000000001    0.2347999999999999    0.7597000000000005 # Na6
-  0.7652000000000003    0.7687999999999999    0.2403000000000001 # Na7
-  0.2347999999999999    0.2312000000000001    0.2403000000000001 # Na8
-  0.7312000000000005    0.2651999999999998    0.7403000000000001 # Na9
-  0.2688000000000003    0.7348000000000002    0.7403000000000001 # Na10
-  0.9976000000000000    0.2913999999999999    0.3719000000000002 # F1
-  0.3425000000000005    0.9713000000000001    0.3758000000000002 # F2
-  0.2500000000000002    0.5399999999999998    0.4552000000000000 # F3
-  0.0000000000000000    0.0000000000000000    0.1774999999999999 # F4
-  0.2086000000000006    0.4976000000000003    0.8719000000000002 # F5
-  0.5287000000000005    0.8425000000000000    0.8758000000000001 # F6
-  0.9600000000000006    0.7500000000000007    0.9552000000000000 # F7
-  0.5000000000000003    0.5000000000000003    0.6774999999999998 # F8
-  0.0024000000000001    0.7086000000000002    0.3719000000000002 # F9
-  0.6575000000000005    0.0287000000000000    0.3758000000000002 # F10
-  0.7499999999999998    0.4600000000000002    0.4552000000000000 # F11
-  0.7914000000000003    0.5024000000000005    0.8719000000000002 # F12
-  0.4713000000000004    0.1575000000000000    0.8758000000000001 # F13
-  0.0400000000000002    0.2500000000000002    0.9552000000000000 # F14
-  0.4976000000000003    0.2085999999999998    0.1280999999999998 # F15
-  0.8425000000000000    0.5287000000000005    0.1241999999999998 # F16
-  0.7499999999999998    0.9600000000000000    0.0447999999999999 # F17
-  0.5000000000000003    0.5000000000000003    0.3225000000000001 # F18
-  0.5024000000000005    0.7914000000000003    0.1280999999999998 # F19
-  0.1575000000000000    0.4713000000000004    0.1241999999999998 # F20
-  0.2500000000000002    0.0400000000000002    0.0447999999999999 # F21
-  0.2913999999999999    0.9976000000000006    0.6281000000000002 # F22
-  0.9713000000000001    0.3425000000000005    0.6241999999999999 # F23
-  0.5399999999999998    0.2500000000000002    0.5447999999999998 # F24
-  0.0000000000000000    0.0000000000000000    0.8225000000000000 # F25
-  0.7086000000000002    0.0024000000000001    0.6281000000000002 # F26
-  0.0287000000000000    0.6575000000000005    0.6241999999999999 # F27
-  0.4600000000000002    0.7500000000000007    0.5447999999999998 # F28
diff --git a/test/functional/python/data/tetragonal/POSCAR-095 b/test/functional/python/data/tetragonal/POSCAR-095
deleted file mode 100644
index 8f9e077db..000000000
--- a/test/functional/python/data/tetragonal/POSCAR-095
+++ /dev/null
@@ -1,35 +0,0 @@
-$cell vectors
-1.0
-  6.1699970967572737    0.0000000000000000    0.0000000000000000
-  0.0000000000000000    6.1699970967572737    0.0000000000000000
-  0.0000000000000000    0.0000000000000000    8.5639959702802742
- 16 4 8
-Direct
-  0.2719999999999997    0.0109999999999999    0.0090000000000001 # O1
-  0.2919999999999998    0.5209999999999999    0.0150000000000001 # O2
-  0.9889999999999993    0.2719999999999997    0.7589999999999996 # O3
-  0.4790000000000001    0.2919999999999998    0.7649999999999995 # O4
-  0.7279999999999994    0.9890000000000003    0.5089999999999999 # O5
-  0.7080000000000003    0.4790000000000001    0.5150000000000000 # O6
-  0.0109999999999999    0.7279999999999994    0.2589999999999997 # O7
-  0.5209999999999999    0.7080000000000003    0.2649999999999997 # O8
-  0.2719999999999997    0.9890000000000003    0.4909999999999999 # O9
-  0.2919999999999998    0.4790000000000001    0.4849999999999998 # O10
-  0.7280000000000003    0.0109999999999999    0.9909999999999998 # O11
-  0.7080000000000003    0.5209999999999999    0.9849999999999998 # O12
-  0.0109999999999999    0.2719999999999997    0.2410000000000002 # O13
-  0.5209999999999999    0.2919999999999998    0.2350000000000002 # O14
-  0.9889999999999993    0.7280000000000003    0.7410000000000001 # O15
-  0.4790000000000001    0.7080000000000003    0.7349999999999994 # O16
-  0.5000000000000000    0.2469999999999997    0.0000000000000000 # Ti1
-  0.7529999999999996    0.5000000000000000    0.7500000000000002 # Ti2
-  0.5000000000000000    0.7529999999999996    0.4999999999999999 # Ti3
-  0.2469999999999997    0.5000000000000000    0.2499999999999996 # Ti4
-  0.0000000000000000    0.2419999999999996    0.0000000000000000 # Mn1
-  0.2409999999999998    0.2409999999999998    0.6250000000000001 # Mn2
-  0.7579999999999997    0.0000000000000000    0.7500000000000002 # Mn3
-  0.7589999999999995    0.2409999999999998    0.3749999999999998 # Mn4
-  0.0000000000000000    0.7579999999999997    0.4999999999999999 # Mn5
-  0.7589999999999995    0.7589999999999995    0.1250000000000001 # Mn6
-  0.2419999999999996    0.0000000000000000    0.2499999999999996 # Mn7
-  0.2409999999999998    0.7590000000000003    0.8749999999999997 # Mn8
diff --git a/test/functional/python/data/tetragonal/POSCAR-095-2 b/test/functional/python/data/tetragonal/POSCAR-095-2
deleted file mode 100644
index 573a937de..000000000
--- a/test/functional/python/data/tetragonal/POSCAR-095-2
+++ /dev/null
@@ -1,35 +0,0 @@
-$cell vectors
-1.0
-  6.0803971389178173    0.0000000000000000    0.0000000000000000
-  0.0000000000000000    6.0803971389178173    0.0000000000000000
-  0.0000000000000000    0.0000000000000000    8.3987960480137716
- 4 4 4 16
-Direct
-  0.2253999999999998    0.0000000000000000    0.2500000000000003 # Li1
-  0.0000000000000000    0.2253999999999998    0.0000000000000000 # Li2
-  0.7745999999999994    0.0000000000000000    0.7499999999999997 # Li3
-  0.0000000000000000    0.7746000000000003    0.5000000000000000 # Li4
-  0.2619000000000000    0.2619000000000000    0.6249999999999999 # Zn1
-  0.7381000000000002    0.2619000000000000    0.3750000000000002 # Zn2
-  0.7381000000000002    0.7381000000000002    0.1249999999999999 # Zn3
-  0.2619000000000000    0.7381000000000002    0.8750000000000002 # Zn4
-  0.4999999999999996    0.2156000000000000    0.0000000000000000 # Nb1
-  0.7844000000000001    0.4999999999999996    0.7499999999999997 # Nb2
-  0.4999999999999996    0.7844000000000001    0.5000000000000000 # Nb3
-  0.2156000000000000    0.4999999999999996    0.2500000000000003 # Nb4
-  0.2637000000000000    0.0186000000000001    0.9951000000000004 # O1
-  0.2678999999999998    0.4793999999999994    0.0172000000000001 # O2
-  0.9813999999999999    0.2637000000000000    0.7451000000000001 # O3
-  0.5205999999999996    0.2678999999999998    0.7672000000000005 # O4
-  0.7363000000000000    0.9813999999999999    0.4950999999999998 # O5
-  0.7321000000000001    0.5205999999999996    0.5172000000000002 # O6
-  0.0186000000000001    0.7363000000000000    0.2451000000000001 # O7
-  0.4794000000000004    0.7321000000000001    0.2671999999999999 # O8
-  0.2637000000000000    0.9813999999999999    0.5049000000000002 # O9
-  0.2678999999999998    0.5205999999999996    0.4828000000000000 # O10
-  0.7363000000000000    0.0186000000000001    0.0049000000000003 # O11
-  0.7321000000000001    0.4794000000000004    0.9827999999999999 # O12
-  0.0186000000000001    0.2637000000000000    0.2549000000000000 # O13
-  0.4793999999999994    0.2678999999999998    0.2328000000000003 # O14
-  0.9813999999999999    0.7363000000000000    0.7548999999999999 # O15
-  0.5205999999999996    0.7321000000000001    0.7328000000000003 # O16
diff --git a/test/functional/python/data/tetragonal/POSCAR-096 b/test/functional/python/data/tetragonal/POSCAR-096
deleted file mode 100644
index b94a4f0cf..000000000
--- a/test/functional/python/data/tetragonal/POSCAR-096
+++ /dev/null
@@ -1,91 +0,0 @@
-$cell vectors
-1.0
-  7.4899964756421369    0.0000000000000000    0.0000000000000000
-  0.0000000000000000    7.4899964756421369    0.0000000000000000
-  0.0000000000000000    0.0000000000000000   13.2399937700269543
- 4 16 64
-Direct
- -0.0710000000000003   -0.0710000000000003    0.0000000000000000 # U1
-  0.5710000000000004    0.4289999999999998    0.7500000000000000 # U2
-  1.0709999999999997    1.0709999999999997    0.4999999999999998 # U3
-  0.4289999999999998    0.5709999999999996    0.2500000000000001 # U4
-  0.2107999999999997   -0.0789999999999997   -0.1030000000000000 # B1
-  0.7969999999999998    0.6560000000000001    0.8750000000000000 # B2
-  0.5789999999999997    0.7107999999999997    0.6469999999999998 # B3
-  0.8439999999999999    0.2969999999999998    0.6249999999999999 # B4
-  0.7892000000000005    1.0789999999999995    0.3969999999999997 # B5
-  0.2030000000000003    0.3439999999999999    0.3749999999999997 # B6
-  0.4209999999999997    0.2892000000000003    0.1470000000000001 # B7
-  0.1560000000000002    0.7029999999999996    0.1250000000000001 # B8
-  0.7107999999999997    0.5789999999999997    0.3529999999999997 # B9
-  0.2969999999999998    0.8439999999999999    0.3749999999999997 # B10
-  0.2892000000000003    0.4210000000000004    0.8530000000000000 # B11
-  0.7030000000000004    0.1560000000000002    0.8750000000000000 # B12
- -0.0789999999999997    0.2107999999999997    0.1030000000000000 # B13
-  0.6560000000000001    0.7969999999999998    0.1250000000000001 # B14
-  1.0789999999999995    0.7892000000000005    0.6029999999999999 # B15
-  0.3439999999999999    0.2030000000000003    0.6249999999999999 # B16
-  0.3751000000000001    0.3489999999999998    0.3816000000000002 # H1
-  0.1460000000000003    0.4469000000000001    0.3149000000000000 # H2
-  0.1478999999999998    0.3685999999999998    0.4586000000000001 # H3
-  0.1763999999999998    0.1781999999999997    0.3431999999999998 # H4
-  0.0101000000000002    0.0894000000000001    0.1464000000000001 # H5
-  0.2873999999999997    0.3437000000000004    0.1587000000000000 # H6
-  0.4985999999999999    0.2693999999999997    0.2361999999999998 # H7
-  0.4214000000000002    0.1467999999999999    0.0980999999999999 # H8
-  0.1510000000000002    0.8750999999999997    0.1316000000000000 # H9
-  0.0530999999999999    0.6459999999999996    0.0648999999999999 # H10
-  0.1314000000000002    0.6478999999999999    0.2086000000000000 # H11
-  0.3218000000000004    0.6763999999999999    0.0932000000000001 # H12
-  0.4106000000000000    0.5101000000000002    0.8963999999999998 # H13
-  0.1562999999999997   -0.2126000000000003   -0.0913000000000002 # H14
-  0.2306000000000003    0.9985999999999999    0.9861999999999996 # H15
-  0.3532000000000001   -0.0785999999999998   -0.1518999999999998 # H16
-  0.6249000000000000    0.6510000000000002    0.8815999999999999 # H17
-  0.8539999999999999    0.5530999999999999    0.8148999999999998 # H18
-  0.8520999999999996    0.6314000000000002    0.9585999999999999 # H19
-  0.8236000000000003    0.8217999999999996    0.8431999999999996 # H20
-  0.9898999999999998    0.9106000000000001    0.6463999999999999 # H21
-  0.7126000000000003    0.6562999999999998    0.6587000000000001 # H22
-  0.5014000000000001    0.7305999999999997    0.7361999999999994 # H23
-  0.5785999999999999    0.8532000000000003    0.5981000000000000 # H24
-  0.8489999999999999    0.1248999999999999    0.6315999999999997 # H25
-  0.9469000000000002    0.3539999999999998    0.5648999999999996 # H26
-  0.8685999999999998    0.3521000000000002    0.7086000000000002 # H27
-  0.6781999999999997    0.3236000000000002    0.5931999999999998 # H28
-  0.5894000000000003    0.4898999999999998    0.3963999999999998 # H29
-  0.8436999999999998    1.2125999999999999    0.4087000000000001 # H30
-  0.7693999999999998    0.0014000000000001    0.4861999999999999 # H31
-  0.6468000000000000    1.0786000000000000    0.3481000000000000 # H32
-  0.8751000000000002    0.1510000000000002    0.8683999999999999 # H33
-  0.6459999999999996    0.0530999999999999    0.9350999999999998 # H34
-  0.6478999999999999    0.1314000000000002    0.7913999999999995 # H35
-  0.6763999999999999    0.3218000000000004    0.9067999999999999 # H36
-  0.5100999999999996    0.4106000000000000    0.1036000000000000 # H37
- -0.2125999999999997    0.1562999999999997    0.0913000000000002 # H38
-  0.9985999999999999    0.2306000000000003    0.0137999999999999 # H39
- -0.0785999999999998    0.3532000000000001    0.1518999999999998 # H40
-  0.1248999999999999    0.8489999999999999    0.3683999999999997 # H41
-  0.3539999999999998    0.9469000000000002    0.4350999999999999 # H42
-  0.3521000000000002    0.8685999999999998    0.2913999999999998 # H43
-  0.3236000000000002    0.6781999999999997    0.4068000000000001 # H44
-  0.4898999999999998    0.5894000000000003    0.6035999999999998 # H45
-  1.2125999999999999    0.8436999999999998    0.5912999999999999 # H46
-  0.0014000000000001    0.7693999999999998    0.5137999999999997 # H47
-  1.0786000000000000    0.6468000000000000    0.6518999999999997 # H48
-  0.3489999999999998    0.3751000000000001    0.6183999999999999 # H49
-  0.4469000000000001    0.1460000000000003    0.6851000000000000 # H50
-  0.3685999999999998    0.1478999999999998    0.5414000000000000 # H51
-  0.1781999999999997    0.1763999999999998    0.6567999999999997 # H52
-  0.0894000000000001    0.0101000000000002    0.8536000000000000 # H53
-  0.3437000000000004    0.2874000000000004    0.8412999999999996 # H54
-  0.2693999999999997    0.4985999999999999    0.7637999999999999 # H55
-  0.1467999999999999    0.4214000000000002    0.9018999999999997 # H56
-  0.6510000000000002    0.6249000000000000    0.1184000000000001 # H57
-  0.5530999999999999    0.8539999999999999    0.1850999999999998 # H58
-  0.6313999999999995    0.8520999999999996    0.0414000000000001 # H59
-  0.8217999999999996    0.8235999999999996    0.1568000000000000 # H60
-  0.9106000000000001    0.9898999999999998    0.3536000000000001 # H61
-  0.6562999999999998    0.7126000000000003    0.3412999999999999 # H62
-  0.7305999999999997    0.5014000000000001    0.2638000000000000 # H63
-  0.8532000000000003    0.5785999999999999    0.4018999999999999 # H64
diff --git a/test/functional/python/data/tetragonal/POSCAR-096-2 b/test/functional/python/data/tetragonal/POSCAR-096-2
deleted file mode 100644
index 4c44162c9..000000000
--- a/test/functional/python/data/tetragonal/POSCAR-096-2
+++ /dev/null
@@ -1,71 +0,0 @@
-$cell vectors
-1.0
-  5.9969971781609965    0.0000000000000000    0.0000000000000000
-  0.0000000000000000    5.9969971781609965    0.0000000000000000
-  0.0000000000000000    0.0000000000000053   39.1909815589974500
- 16 32 16
-Direct
-  0.7989000000000008    0.3010000000000002    0.9950000000000002 # I1
-  0.3330000000000003    0.2408000000000003    0.9179999999999999 # I2
-  1.1990000000000007    0.2989000000000002    0.7450000000000001 # I3
-  1.2592000000000010   -0.1670000000000004    0.6680000000000000 # I4
-  0.2011000000000002    0.6990000000000004    0.4950000000000001 # I5
-  0.6670000000000008    0.7592000000000007    0.4180000000000001 # I6
- -0.1989999999999998    0.7010999999999999    0.2450000000000001 # I7
- -0.2591999999999999    1.1670000000000005    0.1679999999999999 # I8
-  0.2989000000000008    1.1990000000000005    0.2549999999999999 # I9
- -0.1669999999999998    1.2592000000000008    0.3320000000000001 # I10
-  0.7011000000000002   -0.1990000000000005    0.7550000000000000 # I11
-  1.1670000000000007   -0.2592000000000006    0.8320000000000001 # I12
-  0.3010000000000003    0.7988999999999999    0.0050000000000000 # I13
-  0.2408000000000002    0.3330000000000002    0.0820000000000000 # I14
-  0.6990000000000008    0.2010999999999997    0.5050000000000000 # I15
-  0.7592000000000010    0.6670000000000003    0.5820000000000000 # I16
-  0.7456000000000006    0.4759999999999999    0.9510000000000001 # C1
-  0.5926000000000008    0.4491999999999998    0.9260000000000000 # C2
-  0.6767000000000002    0.6437000000000002    0.9049999999999997 # C3
-  0.8554000000000008    0.6791000000000005    0.9330000000000001 # C4
-  1.0240000000000005    0.2455999999999998    0.7010000000000001 # C5
-  1.0508000000000004    0.0926000000000001    0.6760000000000000 # C6
-  0.8563000000000002    0.1766999999999996    0.6550000000000000 # C7
-  0.8209000000000007    0.3554000000000002    0.6830000000000002 # C8
-  0.2544000000000006    0.5239999999999998    0.4510000000000000 # C9
-  0.4074000000000003    0.5508000000000001    0.4260000000000000 # C10
-  0.3233000000000008    0.3562999999999997    0.4050000000000000 # C11
-  0.1446000000000002    0.3209000000000002    0.4330000000000002 # C12
- -0.0240000000000003    0.7544000000000004    0.2010000000000001 # C13
- -0.0507999999999995    0.9074000000000002    0.1760000000000000 # C14
-  0.1436999999999999    0.8233000000000007    0.1550000000000000 # C15
-  0.1791000000000003    0.6446000000000002    0.1829999999999999 # C16
-  0.2456000000000004    1.0240000000000002    0.2990000000000000 # C17
-  0.0925999999999998    1.0508000000000002    0.3240000000000001 # C18
-  0.1767000000000002    0.8562999999999998    0.3450000000000000 # C19
-  0.3554000000000008    0.8209000000000004    0.3170000000000000 # C20
-  0.7544000000000006   -0.0240000000000001    0.7990000000000000 # C21
-  0.9074000000000003   -0.0508000000000002    0.8240000000000002 # C22
-  0.8233000000000008    0.1437000000000001    0.8450000000000002 # C23
-  0.6446000000000003    0.1790999999999996    0.8169999999999999 # C24
-  0.4759999999999998    0.7456000000000006    0.0490000000000000 # C25
-  0.4492000000000006    0.5926000000000007    0.0740000000000000 # C26
-  0.6437000000000000    0.6767000000000001    0.0950000000000001 # C27
-  0.6791000000000004    0.8554000000000007    0.0670000000000000 # C28
-  0.5240000000000002    0.2544000000000001    0.5490000000000000 # C29
-  0.5508000000000004    0.4073999999999998    0.5739999999999998 # C30
-  0.3563000000000001    0.3233000000000003    0.5950000000000000 # C31
-  0.3209000000000006    0.1445999999999997    0.5669999999999999 # C32
-  0.6292000000000003    0.7299000000000000    0.8790000000000001 # O1
-  1.0054000000000007    0.7994000000000008    0.9399999999999999 # O2
-  0.7701000000000002    0.1291999999999997    0.6289999999999999 # O3
-  0.7006000000000006    0.5054000000000002    0.6899999999999999 # O4
-  0.3707999999999999    0.2701000000000000    0.3790000000000001 # O5
- -0.0053999999999998    0.2006000000000001    0.4399999999999999 # O6
-  0.2298999999999997    0.8708000000000006    0.1290000000000000 # O7
-  0.2994000000000004    0.4946000000000001    0.1900000000000000 # O8
-  0.1292000000000002    0.7700999999999999    0.3710000000000000 # O9
-  0.5053999999999998    0.7006000000000003    0.3100000000000000 # O10
-  0.8708000000000007    0.2298999999999998    0.8710000000000000 # O11
-  0.4946000000000003    0.2993999999999997    0.8100000000000001 # O12
-  0.7298999999999999    0.6292000000000002    0.1210000000000001 # O13
-  0.7994000000000004    1.0053999999999998    0.0599999999999999 # O14
-  0.2701000000000003    0.3708000000000002    0.6210000000000001 # O15
-  0.2006000000000005   -0.0054000000000003    0.5599999999999999 # O16
diff --git a/test/functional/python/data/tetragonal/POSCAR-097 b/test/functional/python/data/tetragonal/POSCAR-097
deleted file mode 100644
index 96de0f3a3..000000000
--- a/test/functional/python/data/tetragonal/POSCAR-097
+++ /dev/null
@@ -1,69 +0,0 @@
-$cell vectors
-1.0
-  7.4829964789359247    0.0000000000000000    0.0000000000000000
-  0.0000000000000000    7.4829964789359247    0.0000000000000000
-  0.0000000000000000    0.0000000000000000   14.8929929922214050
- 2 4 16 40
-Direct
-  0.0000000000000000    0.0000000000000000    0.0000000000000000 # Th1
-  0.5000000000000001    0.5000000000000001    0.4999999999999998 # Th2
-  0.5000000000000001    0.0000000000000000    0.0000000000000000 # Ca1
-  0.0000000000000000    0.5000000000000001    0.4999999999999998 # Ca2
-  0.0000000000000000    0.5000000000000001    0.0000000000000000 # Ca3
-  0.5000000000000001    0.0000000000000000    0.4999999999999998 # Ca4
-  0.3334999999999999    0.2540000000000004    0.1478999999999999 # Si1
-  0.8335000000000007    0.7540000000000004    0.6479000000000001 # Si2
-  0.7460000000000003    0.3334999999999999    0.1478999999999999 # Si3
-  0.2460000000000003    0.8335000000000007    0.6479000000000001 # Si4
-  0.6665000000000002    0.7460000000000003    0.1478999999999999 # Si5
-  0.1665000000000002    0.2460000000000003    0.6479000000000001 # Si6
-  0.2540000000000004    0.6665000000000002    0.1478999999999999 # Si7
-  0.7540000000000004    0.1665000000000002    0.6479000000000001 # Si8
-  0.3335000000000005    0.7460000000000003    0.8520999999999999 # Si9
-  0.8335000000000007    0.2460000000000003    0.3521000000000000 # Si10
-  0.6665000000000002    0.2540000000000004    0.8520999999999999 # Si11
-  0.1665000000000002    0.7540000000000004    0.3521000000000000 # Si12
-  0.2540000000000004    0.3335000000000005    0.8520999999999999 # Si13
-  0.7540000000000004    0.8335000000000007    0.3521000000000000 # Si14
-  0.7460000000000003    0.6665000000000002    0.8520999999999999 # Si15
-  0.2460000000000003    0.1665000000000002    0.3521000000000000 # Si16
-  0.7924000000000001    0.2924000000000000    0.2500000000000001 # O1
-  0.2544000000000001    0.4520999999999999    0.1251000000000000 # O2
-  0.2553000000000000    0.1075000000000001    0.0817999999999999 # O3
-  0.2924000000000000    0.7924000000000001    0.7499999999999999 # O4
-  0.7544000000000002    0.9521000000000006    0.6250999999999999 # O5
-  0.7553000000000007    0.6075000000000003    0.5817999999999998 # O6
-  0.7076000000000000    0.7924000000000001    0.2500000000000001 # O7
-  0.5479000000000002    0.2544000000000001    0.1251000000000000 # O8
-  0.8925000000000001    0.2553000000000000    0.0817999999999999 # O9
-  0.2076000000000000    0.2924000000000000    0.7499999999999999 # O10
-  0.0479000000000001    0.7544000000000002    0.6250999999999999 # O11
-  0.3925000000000000    0.7553000000000007    0.5817999999999998 # O12
-  0.2076000000000000    0.7076000000000000    0.2500000000000001 # O13
-  0.7456000000000000    0.5479000000000002    0.1251000000000000 # O14
-  0.7447000000000001    0.8925000000000001    0.0817999999999999 # O15
-  0.7076000000000000    0.2076000000000000    0.7499999999999999 # O16
-  0.2456000000000000    0.0479000000000001    0.6250999999999999 # O17
-  0.2447000000000001    0.3925000000000000    0.5817999999999998 # O18
-  0.2924000000000000    0.2076000000000000    0.2500000000000001 # O19
-  0.4520999999999999    0.7456000000000000    0.1251000000000000 # O20
-  0.1075000000000001    0.7447000000000001    0.0817999999999999 # O21
-  0.7924000000000001    0.7076000000000000    0.7499999999999999 # O22
-  0.9521000000000006    0.2456000000000000    0.6250999999999999 # O23
-  0.6075000000000003    0.2447000000000001    0.5817999999999998 # O24
-  0.2544000000000001    0.5479000000000002    0.8749000000000000 # O25
-  0.2553000000000000    0.8925000000000006    0.9181999999999997 # O26
-  0.7544000000000002    0.0479000000000001    0.3748999999999998 # O27
-  0.7553000000000007    0.3925000000000000    0.4182000000000000 # O28
-  0.7456000000000007    0.4521000000000007    0.8749000000000000 # O29
-  0.7447000000000001    0.1075000000000001    0.9181999999999997 # O30
-  0.2456000000000000    0.9521000000000006    0.3748999999999998 # O31
-  0.2447000000000001    0.6075000000000003    0.4182000000000000 # O32
-  0.4520999999999999    0.2544000000000001    0.8749000000000000 # O33
-  0.1075000000000001    0.2553000000000006    0.9181999999999997 # O34
-  0.9520999999999999    0.7544000000000002    0.3748999999999998 # O35
-  0.6075000000000003    0.7553000000000007    0.4182000000000000 # O36
-  0.5479000000000002    0.7456000000000007    0.8749000000000000 # O37
-  0.8925000000000001    0.7447000000000001    0.9181999999999997 # O38
-  0.0479000000000001    0.2456000000000000    0.3748999999999998 # O39
-  0.3925000000000000    0.2447000000000001    0.4182000000000000 # O40
diff --git a/test/functional/python/data/tetragonal/POSCAR-097-2 b/test/functional/python/data/tetragonal/POSCAR-097-2
deleted file mode 100644
index fb0733e1f..000000000
--- a/test/functional/python/data/tetragonal/POSCAR-097-2
+++ /dev/null
@@ -1,51 +0,0 @@
-$cell vectors
-1.0
-  9.5309955152663814    0.0000000000000000    0.0000000000000000
-  0.0000000000000000    9.5309955152663814    0.0000000000000000
-  0.0000000000000000    0.0000000000000000   12.8239939657723259
- 8 4 32
-Direct
-  0.0000000000000000    0.5000000000000000    0.0000000000000000 # Ta1
-  0.0000000000000000    0.5000000000000000    0.2500000000000001 # Ta2
-  0.5000000000000000    0.0000000000000000    0.5000000000000002 # Ta3
-  0.5000000000000000    0.0000000000000000    0.7500000000000002 # Ta4
-  0.5000000000000000    0.0000000000000000    0.0000000000000000 # Ta5
-  0.5000000000000000    0.0000000000000000    0.2500000000000001 # Ta6
-  0.0000000000000000    0.5000000000000000    0.5000000000000002 # Ta7
-  0.0000000000000000    0.5000000000000000    0.7500000000000002 # Ta8
-  0.0000000000000000    0.0000000000000000    0.1553000000000001 # I1
-  0.5000000000000000    0.5000000000000000    0.6552999999999999 # I2
-  0.0000000000000000    0.0000000000000000    0.8447000000000000 # I3
-  0.5000000000000000    0.5000000000000000    0.3447000000000001 # I4
-  0.1211999999999999    0.3120000000000002    0.8809000000000001 # Se1
-  0.2160000000000002    0.5448999999999998    0.8693000000000000 # Se2
-  0.6211999999999999    0.8120000000000002    0.3809000000000002 # Se3
-  0.7159999999999996    0.0449000000000004    0.3692999999999999 # Se4
-  0.6880000000000002    0.1211999999999999    0.8809000000000001 # Se5
-  0.4551000000000001    0.2160000000000002    0.8693000000000000 # Se6
-  0.1880000000000003    0.6211999999999999    0.3809000000000002 # Se7
-  0.9550999999999993    0.7160000000000002    0.3692999999999999 # Se8
-  0.8787999999999999    0.6880000000000002    0.8809000000000001 # Se9
-  0.7840000000000003    0.4551000000000001    0.8693000000000000 # Se10
-  0.3788000000000000    0.1880000000000003    0.3809000000000002 # Se11
-  0.2840000000000003    0.9550999999999993    0.3692999999999999 # Se12
-  0.3120000000000002    0.8787999999999999    0.8809000000000001 # Se13
-  0.5449000000000003    0.7840000000000003    0.8693000000000000 # Se14
-  0.8119999999999996    0.3788000000000000    0.3809000000000002 # Se15
-  0.0449000000000004    0.2840000000000003    0.3692999999999999 # Se16
-  0.1211999999999999    0.6879999999999996    0.1191000000000000 # Se17
-  0.2160000000000002    0.4550999999999996    0.1307000000000000 # Se18
-  0.6211999999999999    0.1880000000000003    0.6191000000000002 # Se19
-  0.7160000000000002    0.9550999999999993    0.6307000000000004 # Se20
-  0.8787999999999999    0.3119999999999997    0.1191000000000000 # Se21
-  0.7839999999999996    0.5448999999999998    0.1307000000000000 # Se22
-  0.3788000000000000    0.8120000000000002    0.6191000000000002 # Se23
-  0.2840000000000003    0.0449000000000004    0.6307000000000004 # Se24
-  0.3120000000000002    0.1211999999999999    0.1191000000000000 # Se25
-  0.5448999999999998    0.2160000000000002    0.1307000000000000 # Se26
-  0.8120000000000002    0.6211999999999999    0.6191000000000002 # Se27
-  0.0449000000000004    0.7160000000000002    0.6307000000000004 # Se28
-  0.6880000000000002    0.8787999999999999    0.1191000000000000 # Se29
-  0.4551000000000001    0.7839999999999996    0.1307000000000000 # Se30
-  0.1880000000000003    0.3788000000000000    0.6191000000000002 # Se31
-  0.9550999999999993    0.2840000000000003    0.6307000000000004 # Se32
diff --git a/test/functional/python/data/tetragonal/POSCAR-098 b/test/functional/python/data/tetragonal/POSCAR-098
deleted file mode 100644
index 749298d29..000000000
--- a/test/functional/python/data/tetragonal/POSCAR-098
+++ /dev/null
@@ -1,19 +0,0 @@
-$cell vectors
-1.0
-  7.9539962573107550    0.0000000000000000    0.0000000000000000
-  0.0000000000000000    7.9539962573107550    0.0000000000000000
-  0.0000000000000000    0.0000000000000000    4.6779977988055927
- 4 8
-Direct
-  0.0000000000000000    0.0000000000000000    0.0000000000000000 # Cd1
-  0.5000000000000000    0.5000000000000000    0.5000000000000000 # Cd2
-  0.0000000000000000    0.5000000000000000    0.2500000000000000 # Cd3
-  0.5000000000000000    0.0000000000000000    0.7500000000000000 # Cd4
-  0.4399999999999997    0.2500000000000000    0.1250000000000006 # As1
-  0.9399999999999997    0.7500000000000001    0.6250000000000007 # As2
-  0.7500000000000001    0.9399999999999997    0.3750000000000006 # As3
-  0.2500000000000000    0.4399999999999997    0.8750000000000008 # As4
-  0.5599999999999996    0.7500000000000001    0.1250000000000006 # As5
-  0.0600000000000003    0.2500000000000000    0.6250000000000007 # As6
-  0.2500000000000000    0.0600000000000003    0.3750000000000006 # As7
-  0.7500000000000001    0.5600000000000004    0.8750000000000008 # As8
diff --git a/test/functional/python/data/tetragonal/POSCAR-098-2 b/test/functional/python/data/tetragonal/POSCAR-098-2
deleted file mode 100644
index 4f44f5f23..000000000
--- a/test/functional/python/data/tetragonal/POSCAR-098-2
+++ /dev/null
@@ -1,191 +0,0 @@
-$cell vectors
-1.0
-  9.3829955849065581    0.0000000000000000    0.0000000000000000
-  0.0000000000000000    9.3829955849065581    0.0000000000000000
-  0.0000000000000053    0.0000000000000053   54.5999743084192986
- 48 104 24 8
-Direct
-  0.5906999999999999    0.3794000000000001    0.8396000000000000 # Ta1
-  0.5787999999999999    0.3628000000000000    0.7850000000000003 # Ta2
-  0.1872000000000001    0.1148999999999998    0.3134999999999999 # Ta3
-  0.0906999999999999    0.8794000000000002    0.3396000000000000 # Ta4
-  0.0787999999999999    0.8628000000000007    0.2850000000000001 # Ta5
-  0.6872000000000000    0.6149000000000006    0.8135000000000000 # Ta6
-  0.6206000000000000    0.0907000000000001    0.0896000000000000 # Ta7
-  0.6372000000000002    0.0788000000000000    0.0350000000000002 # Ta8
-  0.8851000000000003    0.6872000000000001    0.5634999999999999 # Ta9
-  0.1205999999999999    0.5907000000000000    0.5895999999999998 # Ta10
-  0.1372000000000000    0.5788000000000005    0.5350000000000000 # Ta11
-  0.3851000000000002    0.1872000000000003    0.0634999999999999 # Ta12
-  0.4093000000000002    0.6206000000000006    0.8396000000000000 # Ta13
-  0.4211999999999998    0.6372000000000002    0.7850000000000003 # Ta14
-  0.8128000000000001    0.8851000000000004    0.3134999999999999 # Ta15
-  0.9093000000000002    0.1206000000000001    0.3395999999999995 # Ta16
-  0.9212000000000006    0.1372000000000002    0.2850000000000001 # Ta17
-  0.3128000000000001    0.3851000000000004    0.8135000000000000 # Ta18
-  0.3794000000000005    0.9093000000000004    0.0896000000000000 # Ta19
-  0.3627999999999999    0.9212000000000007    0.0350000000000002 # Ta20
-  0.1148999999999997    0.3128000000000002    0.5634999999999999 # Ta21
-  0.8794000000000001    0.4093000000000004    0.5895999999999998 # Ta22
-  0.8628000000000005    0.4212000000000000    0.5350000000000000 # Ta23
-  0.6149000000000003    0.8128000000000003    0.0634999999999999 # Ta24
-  0.5907000000000001    0.1206000000000000    0.4103999999999997 # Ta25
-  0.5788000000000001    0.1372000000000001    0.4649999999999997 # Ta26
-  0.1871999999999998    0.3851000000000003    0.9365000000000000 # Ta27
-  0.0906999999999996    0.6206000000000005    0.9104000000000001 # Ta28
-  0.0788000000000001    0.6372000000000001    0.9650000000000000 # Ta29
-  0.6872000000000003    0.8851000000000004    0.4364999999999998 # Ta30
-  0.4093000000000000    0.8794000000000002    0.4103999999999997 # Ta31
-  0.4212000000000000    0.8628000000000006    0.4649999999999997 # Ta32
-  0.8128000000000002    0.6149000000000004    0.9365000000000000 # Ta33
-  0.9092999999999999    0.3794000000000001    0.9104000000000001 # Ta34
-  0.9212000000000001    0.3627999999999999    0.9650000000000000 # Ta35
-  0.3127999999999997    0.1149000000000003    0.4364999999999998 # Ta36
-  0.3793999999999999    0.5907000000000002    0.1604000000000002 # Ta37
-  0.3628000000000003    0.5788000000000002    0.2149999999999999 # Ta38
-  0.1148999999999996    0.1871999999999999    0.6864999999999999 # Ta39
-  0.8794000000000001    0.0907000000000003    0.6604000000000000 # Ta40
-  0.8628000000000003    0.0788000000000002    0.7150000000000001 # Ta41
-  0.6149000000000002    0.6872000000000004    0.1865000000000001 # Ta42
-  0.6206000000000005    0.4093000000000001    0.1604000000000002 # Ta43
-  0.6372000000000001    0.4212000000000001    0.2149999999999999 # Ta44
-  0.8851000000000003    0.8128000000000004    0.6864999999999999 # Ta45
-  0.1205999999999999    0.9093000000000001    0.6604000000000000 # Ta46
-  0.1371999999999999    0.9212000000000002    0.7150000000000001 # Ta47
-  0.3851000000000002    0.3127999999999999    0.1865000000000001 # Ta48
-  0.3828000000000000    0.2010000000000000    0.8481000000000001 # Br1
-  0.1763000000000000    0.5210000000000000    0.7793000000000000 # Br2
-  0.3625000000000001    0.1899000000000000    0.7817000000000001 # Br3
-  0.3045999999999999    0.8242000000000004    0.8129000000000001 # Br4
-  0.4999999999999999    0.5000000000000006    0.7467000000000001 # Br5
-  0.0552000000000002    0.2537000000000000    0.8209000000000001 # Br6
-  0.2500000000000002    0.7620000000000005    0.8750000000000001 # Br7
-  0.1715999999999999    0.8284000000000000    0.0000000000000000 # Br8
-  0.8828000000000006    0.7010000000000004    0.3481000000000001 # Br9
-  0.6763000000000000    0.0210000000000000    0.2793000000000002 # Br10
-  0.8625000000000007    0.6899000000000002    0.2816999999999998 # Br11
-  0.8046000000000004    0.3242000000000004    0.3129000000000000 # Br12
- -0.0000000000000001   -0.0000000000000001    0.2467000000000002 # Br13
-  0.5552000000000001    0.7536999999999999    0.3209000000000001 # Br14
-  0.7500000000000002    0.2620000000000003    0.3749999999999996 # Br15
-  0.6716000000000000    0.3284000000000001    0.4999999999999998 # Br16
-  0.7990000000000000    0.8828000000000003    0.0981000000000001 # Br17
-  0.4790000000000001    0.6763000000000001    0.0293000000000001 # Br18
-  0.8101000000000000    0.8625000000000003    0.0316999999999999 # Br19
-  0.1758000000000003    0.8046000000000001    0.0629000000000000 # Br20
-  0.4999999999999998    0.0000000000000000    0.9967000000000000 # Br21
-  0.7463000000000002    0.5552000000000004    0.0709000000000000 # Br22
-  0.2380000000000002    0.7500000000000003    0.1250000000000000 # Br23
-  0.1716000000000003    0.6716000000000002    0.2500000000000000 # Br24
-  0.2990000000000001    0.3828000000000001    0.5981000000000000 # Br25
-  0.9790000000000001    0.1763000000000002    0.5292999999999999 # Br26
-  0.3101000000000002    0.3625000000000003    0.5316999999999998 # Br27
-  0.6758000000000004    0.3046000000000000    0.5628999999999998 # Br28
- -0.0000000000000003    0.5000000000000000    0.4967000000000000 # Br29
-  0.2463000000000000    0.0552000000000003    0.5709000000000000 # Br30
-  0.7380000000000002    0.2500000000000004    0.6250000000000000 # Br31
-  0.6715999999999999    0.1716000000000000    0.7500000000000001 # Br32
-  0.6172000000000003    0.7990000000000002    0.8481000000000001 # Br33
-  0.8237000000000004    0.4790000000000003    0.7793000000000000 # Br34
-  0.6375000000000001    0.8101000000000003    0.7817000000000001 # Br35
-  0.6954000000000004    0.1757999999999999    0.8129000000000001 # Br36
-  0.9448000000000001    0.7463000000000002    0.8209000000000001 # Br37
-  0.7500000000000000    0.2380000000000003    0.8750000000000001 # Br38
-  0.8284000000000000    0.1715999999999999    0.0000000000000000 # Br39
-  0.1172000000000002    0.2990000000000002    0.3481000000000001 # Br40
-  0.3237000000000003    0.9790000000000003    0.2793000000000002 # Br41
-  0.1375000000000001    0.3101000000000003    0.2816999999999998 # Br42
-  0.1953999999999998    0.6758000000000005    0.3129000000000000 # Br43
-  0.4448000000000000    0.2463000000000001    0.3209000000000001 # Br44
-  0.2499999999999999    0.7380000000000003    0.3749999999999996 # Br45
-  0.3284000000000001    0.6716000000000000    0.4999999999999998 # Br46
-  0.2009999999999998    0.1172000000000004    0.0981000000000001 # Br47
-  0.5209999999999999    0.3236999999999999    0.0293000000000001 # Br48
-  0.1898999999999999    0.1375000000000003    0.0316999999999999 # Br49
-  0.8242000000000003    0.1954000000000000    0.0629000000000000 # Br50
-  0.2536999999999999    0.4448000000000001    0.0709000000000000 # Br51
-  0.7620000000000002    0.2500000000000001    0.1250000000000000 # Br52
-  0.8284000000000006    0.3284000000000002    0.2500000000000000 # Br53
-  0.7010000000000003    0.6172000000000004    0.5981000000000000 # Br54
-  0.0209999999999999    0.8237000000000005    0.5292999999999999 # Br55
-  0.6899000000000000    0.6375000000000002    0.5316999999999998 # Br56
-  0.3242000000000002    0.6954000000000005    0.5628999999999998 # Br57
-  0.7537000000000004    0.9448000000000009    0.5709000000000000 # Br58
-  0.2620000000000002    0.7500000000000001    0.6250000000000000 # Br59
-  0.3284000000000000    0.8284000000000002    0.7500000000000001 # Br60
-  0.3828000000000003    0.2990000000000002    0.4018999999999999 # Br61
-  0.1763000000000002    0.9790000000000008    0.4706999999999998 # Br62
-  0.3625000000000003    0.3101000000000002    0.4682999999999999 # Br63
-  0.3046000000000001    0.6758000000000005    0.4370999999999999 # Br64
-  0.5000000000000000    0.0000000000000003    0.5032999999999997 # Br65
-  0.0551999999999998    0.2463000000000001    0.4291000000000000 # Br66
-  0.8828000000000003    0.7990000000000000    0.9018999999999999 # Br67
-  0.6763000000000002    0.4790000000000001    0.9707000000000001 # Br68
-  0.8625000000000003    0.8101000000000002    0.9683000000000002 # Br69
-  0.8046000000000001    0.1758000000000004    0.9371000000000002 # Br70
-  0.0000000000000000    0.5000000000000003    0.0032999999999999 # Br71
-  0.5551999999999998    0.7463000000000001    0.9291000000000001 # Br72
-  0.6172000000000000    0.7010000000000004    0.4018999999999999 # Br73
-  0.8237000000000007    0.0209999999999999    0.4706999999999998 # Br74
-  0.6375000000000003    0.6899000000000005    0.4682999999999999 # Br75
-  0.6954000000000000    0.3242000000000003    0.4370999999999999 # Br76
-  0.9448000000000003    0.7537000000000005    0.4291000000000000 # Br77
-  0.1171999999999999    0.2010000000000000    0.9018999999999999 # Br78
-  0.3236999999999999    0.5210000000000005    0.9707000000000001 # Br79
-  0.1374999999999998    0.1898999999999999    0.9683000000000002 # Br80
-  0.1954000000000000    0.8242000000000003    0.9371000000000002 # Br81
-  0.4447999999999997    0.2537000000000000    0.9291000000000001 # Br82
-  0.2009999999999998    0.3828000000000004    0.1518999999999999 # Br83
-  0.5210000000000004    0.1763000000000003    0.2206999999999999 # Br84
-  0.1899000000000003    0.3624999999999999    0.2183000000000002 # Br85
-  0.8242000000000002    0.3046000000000002    0.1871000000000001 # Br86
-  0.5000000000000002    0.5000000000000002    0.2532999999999999 # Br87
-  0.2536999999999998    0.0552000000000000    0.1791000000000000 # Br88
-  0.7010000000000003    0.8828000000000005    0.6519000000000000 # Br89
-  0.0209999999999998    0.6763000000000003    0.7206999999999999 # Br90
-  0.6899000000000003    0.8625000000000004    0.7182999999999999 # Br91
-  0.3242000000000002    0.8046000000000003    0.6870999999999999 # Br92
- -0.0000000000000004    0.0000000000000001    0.7533000000000001 # Br93
-  0.7537000000000004    0.5552000000000006    0.6790999999999998 # Br94
-  0.7989999999999999    0.6172000000000001    0.1518999999999999 # Br95
-  0.4790000000000006    0.8237000000000008    0.2206999999999999 # Br96
-  0.8100999999999999    0.6375000000000000    0.2183000000000002 # Br97
-  0.1758000000000002    0.6954000000000001    0.1871000000000001 # Br98
-  0.7463000000000005    0.9448000000000004    0.1791000000000000 # Br99
-  0.2990000000000000    0.1172000000000001    0.6519000000000000 # Br100
-  0.9790000000000000    0.3237000000000000    0.7206999999999999 # Br101
-  0.3101000000000000    0.1374999999999999    0.7182999999999999 # Br102
-  0.6758000000000004    0.1954000000000002    0.6870999999999999 # Br103
-  0.2462999999999999    0.4448000000000004    0.6790999999999998 # Br104
-  0.4999999999999998    0.5000000000000006    0.8671000000000000 # O1
-  0.2299999999999997    0.5130000000000005    0.8381999999999999 # O2
- -0.0000000000000002   -0.0000000000000002    0.3670999999999995 # O3
-  0.7300000000000002    0.0129999999999999    0.3382000000000001 # O4
-  0.5000000000000002   -0.0000000000000001    0.1171000000000000 # O5
-  0.4870000000000001    0.7300000000000004    0.0882000000000001 # O6
- -0.0000000000000003    0.5000000000000000    0.6170999999999999 # O7
-  0.9870000000000000    0.2299999999999998    0.5881999999999998 # O8
-  0.7700000000000000    0.4870000000000003    0.8381999999999999 # O9
-  0.2700000000000000    0.9870000000000001    0.3382000000000001 # O10
-  0.5130000000000005    0.2700000000000001    0.0882000000000001 # O11
-  0.0129999999999998    0.7700000000000007    0.5881999999999998 # O12
-  0.5000000000000001   -0.0000000000000002    0.3828999999999998 # O13
-  0.2300000000000000    0.9870000000000001    0.4117999999999999 # O14
-  0.0000000000000001    0.5000000000000006    0.8829000000000002 # O15
-  0.7299999999999999    0.4870000000000003    0.9117999999999999 # O16
-  0.7700000000000002    0.0129999999999999    0.4117999999999999 # O17
-  0.2700000000000002    0.5130000000000003    0.9117999999999999 # O18
-  0.5000000000000002    0.5000000000000002    0.1329000000000001 # O19
-  0.5130000000000003    0.2300000000000001    0.1618000000000000 # O20
- -0.0000000000000004    0.0000000000000002    0.6329000000000000 # O21
-  0.0129999999999997    0.7300000000000001    0.6618000000000001 # O22
-  0.4870000000000000    0.7700000000000004    0.1618000000000000 # O23
-  0.9870000000000000    0.2700000000000003    0.6618000000000001 # O24
-  0.4999999999999998    0.5000000000000004    0.9041999999999999 # Lu1
-  0.9999999999999998   -0.0000000000000002    0.4041999999999997 # Lu2
-  0.5000000000000002   -0.0000000000000001    0.1541999999999999 # Lu3
- -0.0000000000000004    0.4999999999999999    0.6542000000000001 # Lu4
-  0.5000000000000001   -0.0000000000000002    0.3457999999999998 # Lu5
-  0.0000000000000001    0.5000000000000006    0.8458000000000002 # Lu6
-  0.5000000000000003    0.5000000000000003    0.0958000000000001 # Lu7
- -0.0000000000000003    0.0000000000000002    0.5958000000000000 # Lu8
diff --git a/test/functional/python/data/tetragonal/POSCAR-099 b/test/functional/python/data/tetragonal/POSCAR-099
deleted file mode 100644
index 70158cb0c..000000000
--- a/test/functional/python/data/tetragonal/POSCAR-099
+++ /dev/null
@@ -1,12 +0,0 @@
-$cell vectors
-1.0
-  3.8989981653576335    0.0000000000000000    0.0000000000000000
-  0.0000000000000000    3.8989981653576335    0.0000000000000000
-  0.0000000000000000    0.0000000000000000    4.1669980392524382
- 1 1 3
-Direct
-  0.0000000000000000    0.0000000000000000    0.0000000000000000 # Pb1
-  0.4999999999999999    0.4999999999999999    0.5410000000000003 # Ti1
-  0.4999999999999999    0.4999999999999999    0.1147999999999999 # O1
-  0.4999999999999999    0.0000000000000000    0.6208000000000005 # O2
-  0.0000000000000000    0.4999999999999999    0.6208000000000005 # O3
diff --git a/test/functional/python/data/tetragonal/POSCAR-099-2 b/test/functional/python/data/tetragonal/POSCAR-099-2
deleted file mode 100644
index 7f2eda86b..000000000
--- a/test/functional/python/data/tetragonal/POSCAR-099-2
+++ /dev/null
@@ -1,12 +0,0 @@
-$cell vectors
-1.0
-  3.8071982085533707    0.0000000000000000    0.0000000000000000
-  0.0000000000000000    3.8071982085533707    0.0000000000000000
-  0.0000000000000000    0.0000000000000000    4.6981977893006528
- 1 1 3
-Direct
-  0.0000000000000000    0.0000000000000000    0.0000000000000000 # Pb1
-  0.5000000000000000    0.5000000000000000    0.5674000000000002 # V1
-  0.5000000000000000    0.5000000000000000    0.2101999999999996 # O1
-  0.5000000000000000    0.0000000000000000    0.6915000000000003 # O2
-  0.0000000000000000    0.5000000000000000    0.6915000000000003 # O3
diff --git a/test/functional/python/data/tetragonal/POSCAR-100 b/test/functional/python/data/tetragonal/POSCAR-100
deleted file mode 100644
index 79a3aa228..000000000
--- a/test/functional/python/data/tetragonal/POSCAR-100
+++ /dev/null
@@ -1,33 +0,0 @@
-$cell vectors
-1.0
-  8.8699958262944900    0.0000000000000000    0.0000000000000000
-  0.0000000000000000    8.8699958262944900    0.0000000000000000
-  0.0000000000000000    0.0000000000000000    5.2149975461246667
- 4 6 16
-Direct
-  0.3010000000000000    0.8010000000000002    0.9594999999999991 # K1
-  0.1989999999999997    0.3010000000000000    0.9594999999999991 # K2
-  0.6990000000000000    0.1990000000000003    0.9594999999999991 # K3
-  0.8010000000000002    0.6990000000000000    0.9594999999999991 # K4
-  0.0000000000000000    0.0000000000000000    0.4950999999999996 # V1
-  0.1340000000000002    0.6339999999999999    0.4899999999999995 # V2
-  0.3660000000000001    0.1340000000000002    0.4899999999999995 # V3
-  0.8659999999999997    0.3660000000000001    0.4899999999999995 # V4
-  0.6339999999999999    0.8659999999999997    0.4899999999999995 # V5
-  0.5000000000000002    0.5000000000000002    0.4950999999999996 # V6
-  0.0865999999999999    0.8081000000000000    0.5996000000000001 # O1
-  0.1299000000000002    0.6298999999999998    0.1780000000000002 # O2
-  0.0000000000000000    0.4999999999999997    0.6103999999999999 # O3
-  0.0000000000000000    0.0000000000000000    0.1918000000000002 # O4
-  0.1919000000000000    0.0865999999999999    0.5996000000000001 # O5
-  0.3701000000000002    0.1299000000000002    0.1780000000000002 # O6
-  0.5000000000000002    0.0000000000000000    0.6103999999999999 # O7
-  0.9134000000000002    0.1919000000000000    0.5996000000000001 # O8
-  0.8700999999999999    0.3701000000000002    0.1780000000000002 # O9
-  0.8081000000000000    0.9134000000000002    0.5996000000000001 # O10
-  0.6298999999999998    0.8700999999999999    0.1780000000000002 # O11
-  0.4133999999999998    0.3081000000000003    0.5996000000000001 # O12
-  0.5000000000000002    0.5000000000000002    0.1918000000000002 # O13
-  0.5866000000000002    0.6918999999999998    0.5996000000000001 # O14
-  0.6918999999999998    0.4134000000000004    0.5996000000000001 # O15
-  0.3081000000000003    0.5866000000000002    0.5996000000000001 # O16
diff --git a/test/functional/python/data/tetragonal/POSCAR-100-2 b/test/functional/python/data/tetragonal/POSCAR-100-2
deleted file mode 100644
index 9dfd667af..000000000
--- a/test/functional/python/data/tetragonal/POSCAR-100-2
+++ /dev/null
@@ -1,37 +0,0 @@
-$cell vectors
-1.0
-  8.3119960888567981    0.0000000000000000    0.0000000000000000
-  0.0000000000000000    8.3119960888567981    0.0000000000000000
-  0.0000000000000000    0.0000000000000000   10.0699952616443671
- 4 2 4 20
-Direct
-  0.3283000000000002    0.8282999999999998    0.0000000000000000 # Sr1
-  0.1717000000000002    0.3283000000000002    0.0000000000000000 # Sr2
-  0.6717000000000000    0.1717000000000002    0.0000000000000000 # Sr3
-  0.8282999999999998    0.6717000000000000    0.0000000000000000 # Sr4
-  0.0000000000000000    0.0000000000000000    0.7349999999999999 # Ti1
-  0.5000000000000003    0.5000000000000003    0.7349999999999999 # Ti2
-  0.1292999999999997    0.6293000000000001    0.7449999999999999 # Si1
-  0.3706999999999999    0.1292999999999997    0.7449999999999999 # Si2
-  0.8707000000000003    0.3706999999999999    0.7449999999999999 # Si3
-  0.6293000000000001    0.8707000000000003    0.7449999999999999 # Si4
-  0.0000000000000000    0.5000000000000003    0.6879999999999997 # O1
-  0.1260000000000001    0.6250000000000002    0.9029999999999997 # O2
-  0.2943999999999999    0.5814000000000000    0.6740000000000002 # O3
-  0.0000000000000000    0.0000000000000000    0.9019999999999997 # O4
-  0.5000000000000003    0.0000000000000000    0.6879999999999997 # O5
-  0.3749999999999998    0.1260000000000001    0.9029999999999997 # O6
-  0.4186000000000001    0.2943999999999999    0.6740000000000002 # O7
-  0.8740000000000000    0.3750000000000004    0.9029999999999997 # O8
-  0.7056000000000002    0.4186000000000001    0.6740000000000002 # O9
-  0.6250000000000002    0.8740000000000000    0.9029999999999997 # O10
-  0.5814000000000000    0.7056000000000002    0.6740000000000002 # O11
-  0.3740000000000003    0.1249999999999999    0.9029999999999997 # O12
-  0.2055999999999998    0.0814000000000003    0.6740000000000002 # O13
-  0.5000000000000003    0.5000000000000003    0.9019999999999997 # O14
-  0.6260000000000003    0.8750000000000001    0.9029999999999997 # O15
-  0.7944000000000002    0.9185999999999999    0.6740000000000002 # O16
-  0.8750000000000001    0.3740000000000003    0.9029999999999997 # O17
-  0.9185999999999999    0.2055999999999998    0.6740000000000002 # O18
-  0.1249999999999999    0.6260000000000003    0.9029999999999997 # O19
-  0.0814000000000003    0.7944000000000002    0.6740000000000002 # O20
diff --git a/test/functional/python/data/tetragonal/POSCAR-102 b/test/functional/python/data/tetragonal/POSCAR-102
deleted file mode 100644
index 4c43f5e74..000000000
--- a/test/functional/python/data/tetragonal/POSCAR-102
+++ /dev/null
@@ -1,27 +0,0 @@
-$cell vectors
-1.0
-  8.8639958291177443    0.0000000000000000    0.0000000000000000
-  0.0000000000000000    8.8639958291177443    0.0000000000000000
-  0.0000000000000000    0.0000000000000000    8.0199962262549924
- 12 8
-Direct
-  0.1519999999999997    0.1519999999999997    0.2680000000000005 # Ca1
-  0.2049999999999997    0.2049999999999997    0.7420000000000003 # Ca2
-  0.0000000000000000    0.5000000000000000    0.5170000000000000 # Ca3
-  0.3480000000000001    0.6519999999999996    0.7680000000000005 # Ca4
-  0.2950000000000002    0.7049999999999997    0.2420000000000003 # Ca5
-  0.0000000000000000    0.5000000000000000    0.0170000000000000 # Ca6
-  0.8480000000000001    0.8479999999999994    0.2680000000000005 # Ca7
-  0.7949999999999995    0.7950000000000000    0.7420000000000003 # Ca8
-  0.6519999999999996    0.3480000000000001    0.7680000000000005 # Ca9
-  0.7049999999999997    0.2950000000000002    0.2420000000000003 # Ca10
-  0.5000000000000000    0.0000000000000000    0.0170000000000000 # Ca11
-  0.5000000000000000    0.0000000000000000    0.5170000000000000 # Ca12
-  0.3769999999999999    0.3769999999999999    0.0479999999999999 # Cd1
-  0.3960000000000001    0.3960000000000001    0.4560000000000001 # Cd2
-  0.1229999999999999   -0.1229999999999999    0.5479999999999998 # Cd3
-  0.1039999999999999   -0.1039999999999999    0.9560000000000001 # Cd4
-  0.6229999999999998    0.6229999999999998    0.0479999999999999 # Cd5
-  0.6039999999999998    0.6039999999999998    0.4560000000000001 # Cd6
- -0.1229999999999999    0.1229999999999999    0.5479999999999998 # Cd7
- -0.1039999999999999    0.1040000000000004    0.9560000000000001 # Cd8
diff --git a/test/functional/python/data/tetragonal/POSCAR-102-2 b/test/functional/python/data/tetragonal/POSCAR-102-2
deleted file mode 100644
index 0cc740013..000000000
--- a/test/functional/python/data/tetragonal/POSCAR-102-2
+++ /dev/null
@@ -1,37 +0,0 @@
-$cell vectors
-1.0
- 10.7589949374410878    0.0000000000000000    0.0000000000000000
-  0.0000000000000000   10.7589949374410878    0.0000000000000000
-  0.0000000000000000    0.0000000000000000    5.6559973386157436
- 30
-Direct
-  0.0000000000000000    0.0000000000000000    0.4999999999999994 # U1
-  0.1070000000000001    0.1070000000000001    0.9860000000000001 # U2
-  0.3029999999999998    0.3029999999999998    0.7690000000000001 # U3
-  0.3209999999999997    0.3210000000000002    0.2939999999999997 # U4
-  0.5580000000000001    0.2249999999999998    0.0519999999999996 # U5
-  0.3720000000000001    0.0450000000000001    0.9769999999999993 # U6
-  0.5000000000000000    0.5000000000000000    0.0000000000000000 # U7
-  0.3929999999999999    0.6070000000000001    0.4859999999999998 # U8
-  0.1970000000000002    0.8029999999999997    0.2689999999999997 # U9
-  0.1790000000000002    0.8209999999999996    0.7939999999999999 # U10
-  0.2750000000000001    0.0580000000000001    0.5519999999999999 # U11
-  0.4549999999999998    0.8719999999999997    0.4769999999999999 # U12
-  0.8929999999999997    0.8929999999999997    0.9860000000000001 # U13
-  0.6970000000000002    0.6969999999999995    0.7690000000000001 # U14
-  0.6789999999999997    0.6789999999999997    0.2939999999999997 # U15
-  0.4419999999999997    0.7749999999999997    0.0519999999999996 # U16
-  0.6279999999999999    0.9550000000000000    0.9769999999999993 # U17
-  0.6070000000000001    0.3929999999999999    0.4859999999999998 # U18
-  0.8029999999999997    0.1970000000000002    0.2689999999999997 # U19
-  0.8209999999999996    0.1790000000000002    0.7939999999999999 # U20
-  0.7249999999999998    0.9419999999999997    0.5519999999999999 # U21
-  0.5449999999999999    0.1279999999999999    0.4769999999999999 # U22
-  0.9419999999999997    0.7249999999999998    0.5519999999999999 # U23
-  0.1279999999999999    0.5449999999999999    0.4769999999999999 # U24
-  0.0580000000000001    0.2750000000000001    0.5519999999999999 # U25
-  0.8719999999999997    0.4549999999999998    0.4769999999999999 # U26
-  0.7749999999999997    0.4419999999999997    0.0519999999999996 # U27
-  0.9550000000000000    0.6279999999999999    0.9769999999999993 # U28
-  0.2249999999999998    0.5580000000000001    0.0519999999999996 # U29
-  0.0450000000000001    0.3720000000000001    0.9769999999999993 # U30
diff --git a/test/functional/python/data/tetragonal/POSCAR-103 b/test/functional/python/data/tetragonal/POSCAR-103
deleted file mode 100644
index 28ff07a86..000000000
--- a/test/functional/python/data/tetragonal/POSCAR-103
+++ /dev/null
@@ -1,17 +0,0 @@
-$cell vectors
-1.0
-  6.5509969174808598    0.0000000000000000    0.0000000000000000
-  0.0000000000000000    6.5509969174808598    0.0000000000000000
-  0.0000000000000000    0.0000000000000000    6.8469967782004941
- 2 8
-Direct
-  0.0000000000000000    0.0000000000000000    0.2419999999999997 # Nb1
-  0.0000000000000000    0.0000000000000000    0.7420000000000001 # Nb2
-  0.1440000000000003    0.3275999999999999    0.0000000000000000 # Te1
-  0.6724000000000002    0.1440000000000003    0.0000000000000000 # Te2
-  0.8559999999999998    0.6724000000000002    0.0000000000000000 # Te3
-  0.3275999999999999    0.8559999999999998    0.0000000000000000 # Te4
-  0.8559999999999998    0.3275999999999999    0.4999999999999997 # Te5
-  0.1440000000000003    0.6724000000000002    0.4999999999999997 # Te6
-  0.6724000000000002    0.8559999999999998    0.4999999999999997 # Te7
-  0.3275999999999999    0.1440000000000003    0.4999999999999997 # Te8
diff --git a/test/functional/python/data/tetragonal/POSCAR-103-2 b/test/functional/python/data/tetragonal/POSCAR-103-2
deleted file mode 100644
index 5476d78cc..000000000
--- a/test/functional/python/data/tetragonal/POSCAR-103-2
+++ /dev/null
@@ -1,17 +0,0 @@
-$cell vectors
-1.0
-  6.5139969348909057    0.0000000000000000    0.0000000000000000
-  0.0000000000000000    6.5139969348909057    0.0000000000000000
-  0.0000000000000000    0.0000000000000000    6.8089967960810807
- 2 8
-Direct
-  0.0000000000000000    0.0000000000000000    0.2245000000000001 # Ta1
-  0.0000000000000000    0.0000000000000000    0.7244999999999998 # Ta2
-  0.1440000000000002    0.3280000000000000    0.0000000000000000 # Te1
-  0.6719999999999999    0.1440000000000002    0.0000000000000000 # Te2
-  0.8559999999999998    0.6719999999999999    0.0000000000000000 # Te3
-  0.3280000000000000    0.8559999999999998    0.0000000000000000 # Te4
-  0.8559999999999998    0.3280000000000000    0.4999999999999996 # Te5
-  0.1440000000000002    0.6719999999999999    0.4999999999999996 # Te6
-  0.6719999999999999    0.8559999999999998    0.4999999999999996 # Te7
-  0.3280000000000000    0.1440000000000002    0.4999999999999996 # Te8
diff --git a/test/functional/python/data/tetragonal/POSCAR-104 b/test/functional/python/data/tetragonal/POSCAR-104
deleted file mode 100644
index 9613aef8a..000000000
--- a/test/functional/python/data/tetragonal/POSCAR-104
+++ /dev/null
@@ -1,29 +0,0 @@
-$cell vectors
-1.0
-  9.4159955693786834    0.0000000000000000    0.0000000000000000
-  0.0000000000000000    9.4159955693786834    0.0000000000000000
-  0.0000000000000000    0.0000000000000000    9.2369956536056641
- 8 2 12
-Direct
-  0.3549000000000000    0.8523000000000003    0.2479999999999998 # Tl1
-  0.1477000000000003    0.3549000000000000    0.2479999999999998 # Tl2
-  0.6450999999999999    0.1477000000000003    0.2479999999999998 # Tl3
-  0.8523000000000003    0.6450999999999999    0.2479999999999998 # Tl4
-  0.1450999999999999    0.3523000000000002    0.7479999999999998 # Tl5
-  0.8549000000000001    0.6477000000000004    0.7479999999999998 # Tl6
-  0.6477000000000004    0.1450999999999999    0.7479999999999998 # Tl7
-  0.3523000000000002    0.8549000000000001    0.7479999999999998 # Tl8
-  0.0000000000000000    0.0000000000000000    0.9970000000000001 # Hg1
-  0.5000000000000000    0.5000000000000000    0.4970000000000001 # Hg2
-  0.0000000000000000    0.0000000000000000    1.2848999999999990 # I1
-  0.0000000000000000    0.0000000000000000    0.7149999999999996 # I2
-  0.3302000000000000    0.1455000000000003    0.0001000000000000 # I3
-  0.8545000000000003    0.3302000000000000    0.0001000000000000 # I4
-  0.6698000000000004    0.8545000000000003    0.0001000000000000 # I5
-  0.1455000000000003    0.6697999999999998    0.0001000000000000 # I6
-  0.5000000000000000    0.5000000000000000    0.7848999999999998 # I7
-  0.5000000000000000    0.5000000000000000    0.2150000000000002 # I8
-  0.1697999999999999    0.6455000000000002    0.5001000000000000 # I9
-  0.8302000000000000    0.3545000000000003    0.5001000000000000 # I10
-  0.3545000000000003    0.1697999999999999    0.5001000000000000 # I11
-  0.6455000000000002    0.8302000000000000    0.5001000000000000 # I12
diff --git a/test/functional/python/data/tetragonal/POSCAR-104-2 b/test/functional/python/data/tetragonal/POSCAR-104-2
deleted file mode 100644
index b19e20dbd..000000000
--- a/test/functional/python/data/tetragonal/POSCAR-104-2
+++ /dev/null
@@ -1,35 +0,0 @@
-$cell vectors
-1.0
- 10.6199950028463928    0.0000000000000000    0.0000000000000000
-  0.0000000000000000   10.6199950028463928    0.0000000000000000
-  0.0000000000000000    0.0000000000000000    9.0089957608891833
- 10 10 8
-Direct
-  0.3905000000000000    0.1907000000000001    0.6903000000000000 # Bi1
-  0.4999999999999997    0.4999999999999997    0.3179999999999999 # Bi2
-  0.8092999999999998    0.3905000000000000    0.6903000000000000 # Bi3
-  0.6095000000000000    0.8092999999999998    0.6903000000000000 # Bi4
-  0.1907000000000001    0.6095000000000000    0.6903000000000000 # Bi5
-  0.1094999999999998    0.6906999999999998    0.1903000000000000 # Bi6
-  0.0000000000000000    0.0000000000000000    0.8180000000000001 # Bi7
-  0.8904999999999996    0.3093000000000001    0.1903000000000000 # Bi8
-  0.3093000000000001    0.1094999999999998    0.1903000000000000 # Bi9
-  0.6906999999999998    0.8904999999999996    0.1903000000000000 # Bi10
-  0.6056999999999997    0.1884000000000000    0.3739999999999999 # Ba1
-  0.4999999999999997    0.4999999999999997    0.7000999999999998 # Ba2
-  0.8116000000000000    0.6056999999999997    0.3739999999999999 # Ba3
-  0.3942999999999999    0.8116000000000000    0.3739999999999999 # Ba4
-  0.1884000000000000    0.3942999999999999    0.3739999999999999 # Ba5
-  0.8942999999999998    0.6883999999999998    0.8740000000000001 # Ba6
-  0.0000000000000000    0.0000000000000000    0.2000999999999998 # Ba7
-  0.1057000000000003    0.3116000000000002    0.8740000000000001 # Ba8
-  0.3116000000000002    0.8942999999999998    0.8740000000000001 # Ba9
-  0.6883999999999998    0.1057000000000003    0.8740000000000001 # Ba10
-  0.1834000000000001    0.0720000000000001    0.5316000000000002 # In1
-  0.9279999999999997    0.1834000000000001    0.5316000000000002 # In2
-  0.8165999999999995    0.9279999999999997    0.5316000000000002 # In3
-  0.0720000000000001    0.8165999999999995    0.5316000000000002 # In4
-  0.3166000000000002    0.5719999999999998    0.0316000000000001 # In5
-  0.6833999999999998    0.4280000000000002    0.0316000000000001 # In6
-  0.4280000000000002    0.3165999999999997    0.0316000000000001 # In7
-  0.5719999999999998    0.6833999999999998    0.0316000000000001 # In8
diff --git a/test/functional/python/data/tetragonal/POSCAR-105 b/test/functional/python/data/tetragonal/POSCAR-105
deleted file mode 100644
index 42dc9c328..000000000
--- a/test/functional/python/data/tetragonal/POSCAR-105
+++ /dev/null
@@ -1,27 +0,0 @@
-$cell vectors
-1.0
-  7.6179964154127893    0.0000000000000000    0.0000000000000000
-  0.0000000000000000    7.6179964154127893    0.0000000000000000
-  0.0000000000000000    0.0000000000000000    8.4999960003949475
- 4 8 8
-Direct
-  0.0000000000000000    0.0000000000000000    0.0000000000000000 # Ba1
-  0.5000000000000000    0.0000000000000000    0.0276000000000003 # Ba2
-  0.0000000000000000    0.0000000000000000    0.4999999999999997 # Ba3
-  0.0000000000000000    0.5000000000000000    0.5276000000000000 # Ba4
-  0.3318000000000002    0.5000000000000000    0.8655000000000003 # Ge1
-  0.5000000000000000    0.1656000000000003    0.6140999999999996 # Ge2
-  0.5000000000000000    0.3318000000000002    0.3654999999999999 # Ge3
-  0.8343999999999997    0.5000000000000000    0.1141000000000001 # Ge4
-  0.6681999999999999    0.5000000000000000    0.8655000000000003 # Ge5
-  0.5000000000000000    0.8344000000000005    0.6140999999999996 # Ge6
-  0.5000000000000000    0.6681999999999999    0.3654999999999999 # Ge7
-  0.1656000000000003    0.5000000000000000    0.1141000000000001 # Ge8
-  0.2315000000000002    0.2488000000000002    0.2564000000000002 # P1
-  0.7511999999999999    0.2315000000000002    0.7563999999999999 # P2
-  0.7684999999999997    0.7511999999999999    0.2564000000000002 # P3
-  0.2488000000000002    0.7684999999999997    0.7563999999999999 # P4
-  0.7684999999999997    0.2488000000000002    0.2564000000000002 # P5
-  0.2315000000000002    0.7511999999999999    0.2564000000000002 # P6
-  0.7511999999999999    0.7684999999999997    0.7563999999999999 # P7
-  0.2488000000000002    0.2315000000000002    0.7563999999999999 # P8
diff --git a/test/functional/python/data/tetragonal/POSCAR-105-2 b/test/functional/python/data/tetragonal/POSCAR-105-2
deleted file mode 100644
index e8afac39c..000000000
--- a/test/functional/python/data/tetragonal/POSCAR-105-2
+++ /dev/null
@@ -1,19 +0,0 @@
-$cell vectors
-1.0
-  5.6399973461444119    0.0000000000000000    0.0000000000000000
-  0.0000000000000000    5.6399973461444119    0.0000000000000000
-  0.0000000000000000    0.0000000000000000    9.0499957415969732
- 2 2 8
-Direct
-  0.0000000000000000    0.0000000000000000    0.0000000000000000 # Al1
-  0.0000000000000000    0.0000000000000000    0.5000000000000000 # Al2
-  0.4999999999999995    0.0000000000000000    0.5000000000000000 # P1
-  0.0000000000000000    0.4999999999999995    0.0000000000000000 # P2
-  0.2000000000000004    0.2599999999999997    0.1270000000000003 # S1
-  0.7399999999999994    0.2000000000000004    0.6269999999999997 # S2
-  0.7999999999999995    0.7399999999999994    0.1270000000000003 # S3
-  0.2599999999999997    0.7999999999999995    0.6269999999999997 # S4
-  0.7999999999999995    0.2599999999999997    0.1270000000000003 # S5
-  0.2000000000000004    0.7399999999999994    0.1270000000000003 # S6
-  0.7399999999999994    0.7999999999999995    0.6269999999999997 # S7
-  0.2599999999999997    0.2000000000000004    0.6269999999999997 # S8
diff --git a/test/functional/python/data/tetragonal/POSCAR-106 b/test/functional/python/data/tetragonal/POSCAR-106
deleted file mode 100644
index bbaa38e13..000000000
--- a/test/functional/python/data/tetragonal/POSCAR-106
+++ /dev/null
@@ -1,71 +0,0 @@
-$cell vectors
-1.0
- 10.8389948997977434    0.0000000000000000    0.0000000000000000
-  0.0000000000000000   10.8389948997977434    0.0000000000000000
-  0.0000000000000000    0.0000000000000000    5.3079975023642811
- 8 8 24 24
-Direct
-  0.3800999999999999    0.4073000000000000    0.9679999999999994 # Na1
-  0.5927000000000000    0.3800999999999999    0.4679999999999997 # Na2
-  0.6199000000000001    0.5927000000000000    0.9679999999999994 # Na3
-  0.4073000000000000    0.6199000000000001    0.4679999999999997 # Na4
-  0.1198999999999998    0.9073000000000002    0.9679999999999994 # Na5
-  0.8801000000000001    0.0927000000000003    0.9679999999999994 # Na6
-  0.0927000000000003    0.1198999999999998    0.4679999999999997 # Na7
-  0.9073000000000002    0.8801000000000001    0.4679999999999997 # Na8
-  0.0566999999999998    0.3070999999999998    0.0000000000000000 # Zn1
-  0.6929000000000001    0.0566999999999998    0.4999999999999996 # Zn2
-  0.9433000000000001    0.6929000000000001    0.0000000000000000 # Zn3
-  0.3070999999999998    0.9433000000000001    0.4999999999999996 # Zn4
-  0.4432999999999999    0.8071000000000000    0.0000000000000000 # Zn5
-  0.5567000000000000    0.1929000000000000    0.0000000000000000 # Zn6
-  0.1929000000000000    0.4432999999999999    0.4999999999999996 # Zn7
-  0.8071000000000000    0.5567000000000000    0.4999999999999996 # Zn8
-  0.6697999999999997    0.0682000000000003    0.8739999999999993 # O1
-  0.0971000000000002    0.1320000000000001    0.9359999999999995 # O2
-  0.8800000000000000    0.3153999999999999    0.9329999999999997 # O3
-  0.9318000000000002    0.6697999999999997    0.3739999999999999 # O4
-  0.8679999999999998    0.0971000000000002    0.4360000000000000 # O5
-  0.6846000000000001    0.8800000000000000    0.4330000000000001 # O6
-  0.3302000000000002    0.9318000000000002    0.8739999999999993 # O7
-  0.9029000000000001    0.8679999999999998    0.9359999999999995 # O8
-  0.1200000000000003    0.6846000000000001    0.9329999999999997 # O9
-  0.0681999999999998    0.3302000000000002    0.3739999999999999 # O10
-  0.1320000000000001    0.9029000000000001    0.4360000000000000 # O11
-  0.3153999999999999    0.1199999999999998    0.4330000000000001 # O12
-  0.8302000000000000    0.5681999999999999    0.8739999999999993 # O13
-  0.4029000000000000    0.6320000000000003    0.9359999999999995 # O14
-  0.6200000000000000    0.8154000000000001    0.9329999999999997 # O15
-  0.1698000000000000    0.4318000000000000    0.8739999999999993 # O16
-  0.5971000000000000    0.3680000000000001    0.9359999999999995 # O17
-  0.3799999999999999    0.1845999999999998    0.9329999999999997 # O18
-  0.4318000000000000    0.8302000000000000    0.3739999999999999 # O19
-  0.3680000000000001    0.4029000000000000    0.4360000000000000 # O20
-  0.1845999999999998    0.6200000000000000    0.4330000000000001 # O21
-  0.5681999999999999    0.1698000000000000    0.3739999999999999 # O22
-  0.6319999999999999    0.5971000000000000    0.4360000000000000 # O23
-  0.8154000000000001    0.3799999999999999    0.4330000000000001 # O24
-  0.6019999999999998    0.0150000000000003    0.8409999999999992 # H1
-  0.1610000000000000    0.1450000000000001    0.9389999999999994 # H2
-  0.8630000000000001    0.3190000000000002    0.7469999999999993 # H3
-  0.9850000000000002    0.6019999999999998    0.3409999999999997 # H4
-  0.8549999999999998    0.1610000000000000    0.4389999999999998 # H5
-  0.6810000000000003    0.8630000000000001    0.2469999999999999 # H6
-  0.3980000000000001    0.9850000000000002    0.8409999999999992 # H7
-  0.8389999999999999    0.8549999999999998    0.9389999999999994 # H8
-  0.1369999999999999    0.6809999999999999    0.7469999999999993 # H9
-  0.0149999999999998    0.3980000000000001    0.3409999999999997 # H10
-  0.1450000000000001    0.8389999999999999    0.4389999999999998 # H11
-  0.3190000000000002    0.1369999999999999    0.2469999999999999 # H12
-  0.8979999999999999    0.5150000000000000    0.8410000000000002 # H13
-  0.3390000000000002    0.6450000000000004    0.9389999999999994 # H14
-  0.6370000000000000    0.8190000000000000    0.7469999999999993 # H15
-  0.1020000000000001    0.4849999999999999    0.8409999999999992 # H16
-  0.6610000000000003    0.3550000000000001    0.9389999999999994 # H17
-  0.3629999999999999    0.1810000000000001    0.7469999999999993 # H18
-  0.4849999999999999    0.8979999999999999    0.3409999999999997 # H19
-  0.3550000000000001    0.3390000000000002    0.4389999999999998 # H20
-  0.1810000000000001    0.6370000000000000    0.2469999999999999 # H21
-  0.5150000000000000    0.1020000000000001    0.3409999999999997 # H22
-  0.6449999999999998    0.6610000000000003    0.4389999999999998 # H23
-  0.8190000000000000    0.3629999999999999    0.2469999999999999 # H24
diff --git a/test/functional/python/data/tetragonal/POSCAR-107 b/test/functional/python/data/tetragonal/POSCAR-107
deleted file mode 100644
index a11713297..000000000
--- a/test/functional/python/data/tetragonal/POSCAR-107
+++ /dev/null
@@ -1,47 +0,0 @@
-$cell vectors
-1.0
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-  0.0000000000000000    7.7619963476547715    0.0000000000000000
-  0.0000000000000000    0.0000000000000000   11.7459944730163599
- 4 10 26
-Direct
-  0.0000000000000000    0.5000000000000000    0.2500000000000000 # Cs1
-  0.5000000000000000    0.0000000000000000    0.7499999999999996 # Cs2
-  0.5000000000000000    0.0000000000000000    0.2500000000000000 # Cs3
-  0.0000000000000000    0.5000000000000000    0.7499999999999996 # Cs4
-  0.2239000000000003    0.2239000000000003    0.0029000000000000 # V1
-  0.0000000000000000    0.0000000000000000    0.6493000000000000 # V2
-  0.7239000000000003    0.7239000000000003    0.5029000000000001 # V3
-  0.5000000000000000    0.5000000000000000    0.1492999999999999 # V4
-  0.7761000000000003    0.2239000000000003    0.0029000000000000 # V5
-  0.2761000000000003    0.7239000000000003    0.5029000000000001 # V6
-  0.7761000000000003    0.7761000000000003    0.0029000000000000 # V7
-  0.2761000000000003    0.2761000000000003    0.5029000000000001 # V8
-  0.2239000000000003    0.7761000000000003    0.0029000000000000 # V9
-  0.7239000000000003    0.2761000000000003    0.5029000000000001 # V10
-  0.3163999999999997    0.3163999999999997    0.1163000000000002 # O1
-  0.3058000000000002    0.3058000000000002    0.8901999999999997 # O2
-  0.2713999999999999    0.0000000000000000    0.9899999999999997 # O3
-  0.0000000000000000    0.0000000000000000    0.7844000000000000 # O4
-  0.8164000000000006    0.8164000000000006    0.6162999999999997 # O5
-  0.8058000000000001    0.8058000000000001    0.3902000000000003 # O6
-  0.7714000000000000    0.5000000000000000    0.4900000000000001 # O7
-  0.5000000000000000    0.5000000000000000    0.2843999999999999 # O8
-  0.6836000000000003    0.3163999999999997    0.1163000000000002 # O9
-  0.6942000000000006    0.3058000000000002    0.8901999999999997 # O10
-  0.0000000000000000    0.2713999999999999    0.9899999999999997 # O11
-  0.1836000000000003    0.8164000000000006    0.6162999999999997 # O12
-  0.1941999999999998    0.8058000000000001    0.3902000000000003 # O13
-  0.5000000000000000    0.7714000000000000    0.4900000000000001 # O14
-  0.6836000000000003    0.6836000000000003    0.1163000000000002 # O15
-  0.6942000000000006    0.6942000000000006    0.8901999999999997 # O16
-  0.7286000000000001    0.0000000000000000    0.9899999999999997 # O17
-  0.1836000000000003    0.1836000000000003    0.6162999999999997 # O18
-  0.1941999999999998    0.1941999999999998    0.3902000000000003 # O19
-  0.2286000000000001    0.5000000000000000    0.4900000000000001 # O20
-  0.3164000000000005    0.6836000000000003    0.1163000000000002 # O21
-  0.3058000000000002    0.6942000000000006    0.8901999999999997 # O22
-  0.0000000000000000    0.7286000000000001    0.9899999999999997 # O23
-  0.8164000000000006    0.1836000000000003    0.6162999999999997 # O24
-  0.8058000000000001    0.1941999999999998    0.3902000000000003 # O25
-  0.5000000000000000    0.2286000000000001    0.4900000000000001 # O26
diff --git a/test/functional/python/data/tetragonal/POSCAR-107-2 b/test/functional/python/data/tetragonal/POSCAR-107-2
deleted file mode 100644
index 5a2a7e6e7..000000000
--- a/test/functional/python/data/tetragonal/POSCAR-107-2
+++ /dev/null
@@ -1,17 +0,0 @@
-$cell vectors
-1.0
-  4.1199980613679008    0.0000000000000000    0.0000000000000000
-  0.0000000000000000    4.1199980613679008    0.0000000000000000
-  0.0000000000000000    0.0000000000000000   10.4749950710749467
- 2 6 2
-Direct
-  0.0000000000000000    0.0000000000000000    0.0000000000000000 # Pd1
-  0.5000000000000000    0.5000000000000000    0.5000000000000000 # Pd2
-  0.0000000000000000    0.5000000000000000    0.2519999999999998 # Si1
-  0.0000000000000000    0.0000000000000000    0.3910000000000001 # Si2
-  0.5000000000000000    0.0000000000000000    0.7519999999999999 # Si3
-  0.5000000000000000    0.0000000000000000    0.2519999999999998 # Si4
-  0.0000000000000000    0.5000000000000000    0.7519999999999999 # Si5
-  0.5000000000000000    0.5000000000000000    0.8909999999999999 # Si6
-  0.0000000000000000    0.0000000000000000    0.6260000000000000 # Li1
-  0.5000000000000000    0.5000000000000000    0.1259999999999999 # Li2
diff --git a/test/functional/python/data/tetragonal/POSCAR-107-3 b/test/functional/python/data/tetragonal/POSCAR-107-3
deleted file mode 100644
index 7d6188d9e..000000000
--- a/test/functional/python/data/tetragonal/POSCAR-107-3
+++ /dev/null
@@ -1,35 +0,0 @@
-$cell vectors
-1.0
-  3.5518983286826846    0.0000000000000000    0.0000000000000000
-  0.0000000000000000    3.5518983286826846    0.0000000000000000
-  0.0000000000000000    0.0000000000000053   25.6453879327680632
- 6 8 8 6
-Direct
-  0.0000000000000000   -0.0000000000000002    0.1040000000000000 # Y1
-  0.0000000000000000   -0.0000000000000006    0.4031999999999999 # Y2
-  0.0000000000000000   -0.0000000000000012    0.8039999999999999 # Y3
-  0.5000000000000000    0.4999999999999991    0.6040000000000000 # Y4
-  0.5000000000000000    0.4999999999999987    0.9032000000000000 # Y5
-  0.5000000000000000    0.4999999999999996    0.3040000000000001 # Y6
-  0.0000000000000000    0.5000000000000000    0.0040000000000000 # Ni1
-  0.0000000000000000    0.4999999999999997    0.2080000000000000 # Ni2
-  0.5000000000000000   -0.0000000000000008    0.5040000000000000 # Ni3
-  0.5000000000000000   -0.0000000000000011    0.7079999999999999 # Ni4
-  0.5000000000000000    0.0000000000000000    0.0040000000000000 # Ni5
-  0.5000000000000000   -0.0000000000000003    0.2080000000000000 # Ni6
-  0.0000000000000000    0.4999999999999992    0.5040000000000000 # Ni7
-  0.0000000000000000    0.4999999999999989    0.7079999999999999 # Ni8
-  0.0000000000000000   -0.0000000000000004    0.2550000000000000 # B1
-  0.0000000000000000   -0.0000000000000008    0.5469999999999999 # B2
-  0.0000000000000000   -0.0000000000000010    0.6610000000000000 # B3
-  0.0000000000000000    0.0000000000000001    0.9530000000000000 # B4
-  0.5000000000000000    0.4999999999999989    0.7550000000000000 # B5
-  0.5000000000000000    0.4999999999999999    0.0470000000000002 # B6
-  0.5000000000000000    0.4999999999999998    0.1610000000000000 # B7
-  0.5000000000000000    0.4999999999999993    0.4529999999999998 # B8
-  0.0000000000000000   -0.0000000000000005    0.3049999999999999 # C1
-  0.0000000000000000   -0.0000000000000009    0.6040000000000000 # C2
-  0.0000000000000000   -0.0000000000000013    0.9019999999999999 # C3
-  0.5000000000000000    0.4999999999999988    0.8049999999999997 # C4
-  0.5000000000000000    0.4999999999999998    0.1040000000000000 # C5
-  0.5000000000000000    0.4999999999999994    0.4020000000000002 # C6
diff --git a/test/functional/python/data/tetragonal/POSCAR-108 b/test/functional/python/data/tetragonal/POSCAR-108
deleted file mode 100644
index 5d825f8cb..000000000
--- a/test/functional/python/data/tetragonal/POSCAR-108
+++ /dev/null
@@ -1,35 +0,0 @@
-$cell vectors
-1.0
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-  0.0000000000000000    6.1399971108735256    0.0000000000000000
-  0.0000000000000000    0.0000000000000000   10.5719950254323969
- 4 16 4 4
-Direct
-  0.4999999999999996    0.0000000000000000    0.5000000000000000 # Cl1
-  1.0000000000000000    0.5000000000000004    1.0000000000000000 # Cl2
-  0.0000000000000000    0.4999999999999996    0.5000000000000000 # Cl3
-  0.5000000000000004    1.0000000000000000    1.0000000000000000 # Cl4
-  0.6543999999999998    0.1544000000000003    0.3760999999999998 # F1
-  0.6405999999999998    0.1406000000000002    0.6154999999999998 # F2
-  1.1543999999999994    0.6543999999999998    0.8760999999999999 # F3
-  1.1406000000000001    0.6405999999999998    1.1154999999999999 # F4
- -0.1544000000000003    0.6543999999999998    0.3760999999999998 # F5
- -0.1406000000000002    0.6405999999999998    0.6154999999999998 # F6
-  0.3456000000000002    1.1543999999999994    0.8760999999999999 # F7
-  0.3594000000000001    1.1406000000000001    1.1154999999999999 # F8
-  0.3456000000000002   -0.1544000000000003    0.3760999999999998 # F9
-  0.3594000000000001   -0.1406000000000002    0.6154999999999998 # F10
-  0.8455999999999997    0.3456000000000002    0.8760999999999999 # F11
-  0.8593999999999997    0.3594000000000001    1.1154999999999999 # F12
-  0.1544000000000003    0.3456000000000002    0.3760999999999998 # F13
-  0.1406000000000002    0.3594000000000001    0.6154999999999998 # F14
-  0.6543999999999998    0.8455999999999997    0.8760999999999999 # F15
-  0.6405999999999998    0.8593999999999997    1.1154999999999999 # F16
-  0.0000000000000000    0.0000000000000000    0.3288000000000001 # N1
-  0.4999999999999996    0.5000000000000004    0.8288000000000001 # N2
-  0.0000000000000000    0.0000000000000000    0.8288000000000001 # N3
-  0.4999999999999996    0.4999999999999996    0.3288000000000001 # N4
-  0.0000000000000000    0.0000000000000000    0.2284999999999999 # O1
-  0.4999999999999996    0.5000000000000004    0.7284999999999999 # O2
-  0.0000000000000000    0.0000000000000000    0.7284999999999999 # O3
-  0.4999999999999996    0.4999999999999996    0.2284999999999999 # O4
diff --git a/test/functional/python/data/tetragonal/POSCAR-108-2 b/test/functional/python/data/tetragonal/POSCAR-108-2
deleted file mode 100644
index f560caea3..000000000
--- a/test/functional/python/data/tetragonal/POSCAR-108-2
+++ /dev/null
@@ -1,39 +0,0 @@
-$cell vectors
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-  0.0000000000000000    8.0549962097860348    0.0000000000000000
-  0.0000000000000000    0.0000000000000000   15.6879926181406955
- 20 12
-Direct
-  0.1760000000000001    0.6759999999999998    0.1430000000000000 # Sr1
-  0.1760000000000001    0.6760000000000004    0.8569999999999999 # Sr2
-  0.0000000000000000    0.0000000000000000    0.0069999999999999 # Sr3
-  0.6759999999999998    0.1760000000000001    0.6430000000000001 # Sr4
-  0.6759999999999998    0.1760000000000001    0.3569999999999998 # Sr5
-  0.5000000000000004    0.5000000000000004    0.5070000000000001 # Sr6
-  0.3239999999999996    0.1760000000000001    0.1430000000000000 # Sr7
-  0.3240000000000003    0.1760000000000001    0.8569999999999999 # Sr8
-  0.8240000000000000    0.6759999999999998    0.6430000000000001 # Sr9
-  0.8240000000000000    0.6759999999999998    0.3569999999999998 # Sr10
-  0.8240000000000000    0.3240000000000003    0.1430000000000000 # Sr11
-  0.8240000000000000    0.3240000000000003    0.8569999999999999 # Sr12
-  0.3240000000000003    0.8240000000000000    0.6430000000000001 # Sr13
-  0.3240000000000003    0.8240000000000000    0.3569999999999998 # Sr14
-  0.6759999999999998    0.8240000000000000    0.1430000000000000 # Sr15
-  0.6760000000000004    0.8240000000000000    0.8569999999999999 # Sr16
-  0.1760000000000001    0.3240000000000003    0.6430000000000001 # Sr17
-  0.1760000000000001    0.3240000000000003    0.3569999999999998 # Sr18
-  0.0000000000000000    0.0000000000000000    0.5070000000000001 # Sr19
-  0.4999999999999998    0.4999999999999998    0.0069999999999999 # Sr20
-  0.3909999999999998    0.8910000000000002    0.0000000000000000 # Si1
-  0.0000000000000000    0.0000000000000000    0.2500000000000001 # Si2
-  0.8910000000000002    0.3909999999999998    0.4999999999999998 # Si3
-  0.5000000000000004    0.5000000000000004    0.7499999999999998 # Si4
-  0.1089999999999999    0.3909999999999998    0.0000000000000000 # Si5
-  0.6090000000000002    0.8910000000000002    0.4999999999999998 # Si6
-  0.6089999999999997    0.1089999999999999    0.0000000000000000 # Si7
-  0.1089999999999999    0.6090000000000002    0.4999999999999998 # Si8
-  0.8910000000000002    0.6089999999999997    0.0000000000000000 # Si9
-  0.3909999999999998    0.1089999999999999    0.4999999999999998 # Si10
-  0.0000000000000000    0.0000000000000000    0.7499999999999998 # Si11
-  0.4999999999999998    0.4999999999999998    0.2500000000000001 # Si12
diff --git a/test/functional/python/data/tetragonal/POSCAR-109 b/test/functional/python/data/tetragonal/POSCAR-109
deleted file mode 100644
index 7397120a3..000000000
--- a/test/functional/python/data/tetragonal/POSCAR-109
+++ /dev/null
@@ -1,15 +0,0 @@
-$cell vectors
-1.0
-  3.4516983758309689    0.0000000000000000    0.0000000000000000
-  0.0000000000000000    3.4516983758309689    0.0000000000000000
-  0.0000000000000000    0.0000000000000000   11.6799945040721109
- 4 4
-Direct
-  0.0000000000000000    0.0000000000000000    0.0000000000000000 # Nb1
-  0.5000000000000008    0.0000000000000000    0.7500000000000002 # Nb2
-  0.5000000000000008    0.5000000000000008    0.5000000000000000 # Nb3
-  0.0000000000000000    0.5000000000000008    0.2500000000000003 # Nb4
-  0.0000000000000000    0.0000000000000000    0.4160000000000002 # As1
-  0.5000000000000008    0.0000000000000000    0.1659999999999999 # As2
-  0.5000000000000008    0.5000000000000008    0.9160000000000000 # As3
-  0.0000000000000000    0.5000000000000008    0.6659999999999999 # As4
diff --git a/test/functional/python/data/tetragonal/POSCAR-109-2 b/test/functional/python/data/tetragonal/POSCAR-109-2
deleted file mode 100644
index 275d46474..000000000
--- a/test/functional/python/data/tetragonal/POSCAR-109-2
+++ /dev/null
@@ -1,95 +0,0 @@
-$cell vectors
-1.0
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-  0.0000000000000000   11.3799946452346461    0.0000000000000000
-  0.0000000000000000    0.0000000000000000    8.7499958827595030
- 8 8 24 48
-Direct
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-  0.2959999999999999    0.0000000000000000    0.7500000000000004 # K4
-  0.0000000000000000    0.7960000000000002    0.0000000000000000 # K5
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-  0.5000000000000003    0.1420000000000002   -0.0300000000000002 # N1
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-  0.5000000000000003    0.8579999999999999   -0.0300000000000002 # N9
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-  0.6100000000000000    0.2799999999999999    0.0539999999999999 # N17
-  1.1099999999999997    0.7800000000000001    0.5539999999999999 # N18
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- -0.1100000000000002    0.2199999999999998    0.5539999999999999 # N20
-  0.7200000000000001    1.1099999999999997    0.3040000000000003 # N21
-  0.2199999999999998    0.6100000000000000    0.8040000000000003 # N22
-  0.2799999999999999   -0.1100000000000002    0.3040000000000003 # N23
-  0.7800000000000001    0.3900000000000001    0.8040000000000003 # N24
-  0.5000000000000003    0.1090000000000001   -0.1599999999999998 # O1
-  0.5000000000000003    0.1059999999999998    0.1029999999999997 # O2
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-  0.6140000000000002    1.1019999999999999    0.3400000000000002 # O42
-  0.2430000000000000    0.7100000000000002    0.7660000000000003 # O43
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-  0.3859999999999997   -0.1019999999999999    0.3400000000000002 # O46
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diff --git a/test/functional/python/data/tetragonal/POSCAR-110 b/test/functional/python/data/tetragonal/POSCAR-110
deleted file mode 100644
index 38e6c967b..000000000
--- a/test/functional/python/data/tetragonal/POSCAR-110
+++ /dev/null
@@ -1,183 +0,0 @@
-$cell vectors
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- 32 16 128
-Direct
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-  0.6386000000000001    0.3065000000000000    0.1203999999999999 # B24
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-  0.0869000000000002    0.6997999999999999    0.7500000000000000 # Be16
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-  0.2069000000000001    0.9970000000000002    0.0982000000000002 # H3
-  0.1413000000000001    1.0083000000000004   -0.0840000000000001 # H4
-  0.1054000000000002    0.1564000000000001    0.0252000000000001 # H5
-  0.2122000000000002    0.1626000000000002    0.1404000000000002 # H6
-  0.1450000000000002    0.2713999999999999    0.1014999999999999 # H7
-  0.0899000000000000    0.1849999999999999    0.2261000000000000 # H8
-  0.5955000000000001    0.4320000000000001    0.5598000000000001 # H9
-  0.7193000000000002    0.3990000000000001    0.4589999999999997 # H10
-  0.7069000000000000    0.4970000000000000    0.5982000000000001 # H11
-  0.6413000000000003    0.5083000000000001    0.4159999999999999 # H12
-  0.6054000000000000    0.6564000000000002    0.5252000000000000 # H13
-  0.7121999999999999    0.6626000000000000    0.6404000000000002 # H14
-  0.6450000000000001    0.7714000000000001    0.6014999999999998 # H15
-  0.5899000000000003    0.6850000000000002    0.7261000000000000 # H16
-  0.0680000000000002    0.5955000000000001    0.3098000000000001 # H17
-  0.1010000000000001    0.7193000000000002    0.2089999999999997 # H18
-  0.0030000000000002    0.7069000000000000    0.3482000000000002 # H19
- -0.0082999999999999    0.6413000000000003    0.1660000000000000 # H20
-  0.8436000000000003    0.6054000000000000    0.2752000000000001 # H21
-  0.8374000000000003    0.7121999999999999    0.3904000000000003 # H22
-  0.7286000000000002    0.6450000000000001    0.3514999999999999 # H23
-  0.8150000000000001    0.5899000000000003    0.4761000000000000 # H24
-  0.5680000000000004    0.0955000000000000    0.8098000000000000 # H25
-  0.6010000000000003    0.2193000000000003    0.7090000000000003 # H26
-  0.5030000000000000    0.2069000000000001    0.8482000000000002 # H27
-  0.4917000000000000    0.1413000000000001    0.6659999999999999 # H28
-  0.3436000000000001    0.1054000000000002    0.7752000000000001 # H29
-  0.3374000000000000    0.2122000000000002    0.8904000000000002 # H30
-  0.2286000000000000    0.1450000000000002    0.8514999999999998 # H31
-  0.3150000000000002    0.0899000000000000    0.9761000000000000 # H32
-  0.9045000000000001    0.0680000000000002    0.0598000000000001 # H33
-  0.7807000000000001    0.1010000000000001   -0.0410000000000002 # H34
-  0.7931000000000002    0.0030000000000002    0.0982000000000002 # H35
-  0.8587000000000002   -0.0082999999999999   -0.0840000000000001 # H36
-  0.8946000000000003    0.8436000000000003    0.0252000000000001 # H37
-  0.7878000000000002    0.8374000000000003    0.1404000000000002 # H38
-  0.8550000000000001    0.7286000000000002    0.1014999999999999 # H39
-  0.9101000000000002    0.8150000000000001    0.2261000000000000 # H40
-  0.4045000000000002    0.5680000000000004    0.5598000000000001 # H41
-  0.2806999999999999    0.6010000000000003    0.4589999999999997 # H42
-  0.2931000000000000    0.5030000000000000    0.5982000000000001 # H43
-  0.3587000000000001    0.4917000000000000    0.4159999999999999 # H44
-  0.3946000000000001    0.3436000000000001    0.5252000000000000 # H45
-  0.2878000000000000    0.3374000000000000    0.6404000000000002 # H46
-  0.3550000000000000    0.2286000000000000    0.6014999999999998 # H47
-  0.4101000000000002    0.3150000000000002    0.7261000000000000 # H48
-  0.9320000000000003    0.4045000000000002    0.3098000000000001 # H49
-  0.8990000000000004    0.2806999999999999    0.2089999999999997 # H50
-  0.9970000000000002    0.2931000000000000    0.3482000000000002 # H51
-  1.0083000000000004    0.3587000000000001    0.1660000000000000 # H52
-  0.1564000000000001    0.3946000000000001    0.2752000000000001 # H53
-  0.1626000000000002    0.2878000000000000    0.3904000000000003 # H54
-  0.2714000000000003    0.3550000000000000    0.3514999999999999 # H55
-  0.1849999999999999    0.4101000000000002    0.4761000000000000 # H56
-  0.4320000000000001    0.9045000000000001    0.8098000000000000 # H57
-  0.3990000000000001    0.7807000000000001    0.7090000000000003 # H58
-  0.4970000000000000    0.7931000000000002    0.8482000000000002 # H59
-  0.5083000000000001    0.8587000000000002    0.6659999999999999 # H60
-  0.6564000000000002    0.8946000000000003    0.7752000000000001 # H61
-  0.6626000000000000    0.7878000000000002    0.8904000000000002 # H62
-  0.7714000000000001    0.8550000000000001    0.8514999999999998 # H63
-  0.6850000000000002    0.9101000000000002    0.9761000000000000 # H64
-  0.9045000000000001    0.9320000000000003    0.5598000000000001 # H65
-  0.7807000000000001    0.8990000000000004    0.4589999999999997 # H66
-  0.7931000000000002    0.9970000000000002    0.5982000000000001 # H67
-  0.8587000000000002    1.0083000000000004    0.4159999999999999 # H68
-  0.8946000000000003    0.1564000000000001    0.5252000000000000 # H69
-  0.7878000000000002    0.1626000000000002    0.6404000000000002 # H70
-  0.8550000000000001    0.2714000000000003    0.6014999999999998 # H71
-  0.9101000000000002    0.1849999999999999    0.7261000000000000 # H72
-  0.4045000000000002    0.4320000000000001    0.0598000000000001 # H73
-  0.2806999999999999    0.3990000000000001   -0.0410000000000002 # H74
-  0.2931000000000000    0.4970000000000000    0.0982000000000002 # H75
-  0.3587000000000001    0.5083000000000001   -0.0840000000000001 # H76
-  0.3946000000000001    0.6564000000000002    0.0252000000000001 # H77
-  0.2878000000000000    0.6626000000000000    0.1404000000000002 # H78
-  0.3550000000000000    0.7714000000000001    0.1014999999999999 # H79
-  0.4101000000000002    0.6850000000000002    0.2261000000000000 # H80
-  0.0955000000000000    0.0680000000000002    0.5598000000000001 # H81
-  0.2192999999999999    0.1010000000000001    0.4589999999999997 # H82
-  0.2069000000000001    0.0030000000000002    0.5982000000000001 # H83
-  0.1413000000000001   -0.0082999999999999    0.4159999999999999 # H84
-  0.1054000000000002    0.8436000000000003    0.5252000000000000 # H85
-  0.2122000000000002    0.8374000000000003    0.6404000000000002 # H86
-  0.1450000000000002    0.7286000000000002    0.6014999999999998 # H87
-  0.0899000000000000    0.8150000000000001    0.7261000000000000 # H88
-  0.5955000000000001    0.5680000000000004    0.0598000000000001 # H89
-  0.7193000000000002    0.6010000000000003   -0.0410000000000002 # H90
-  0.7069000000000000    0.5030000000000000    0.0982000000000002 # H91
-  0.6413000000000003    0.4917000000000000   -0.0840000000000001 # H92
-  0.6054000000000000    0.3436000000000001    0.0252000000000001 # H93
-  0.7121999999999999    0.3374000000000000    0.1404000000000002 # H94
-  0.6450000000000001    0.2286000000000000    0.1014999999999999 # H95
-  0.5899000000000003    0.3150000000000002    0.2261000000000000 # H96
-  0.5680000000000004    0.9045000000000001    0.3098000000000001 # H97
-  0.6010000000000003    0.7807000000000001    0.2089999999999997 # H98
-  0.5030000000000000    0.7931000000000002    0.3482000000000002 # H99
-  0.4917000000000003    0.8587000000000002    0.1660000000000000 # H100
-  0.3436000000000001    0.8946000000000003    0.2752000000000001 # H101
-  0.3374000000000000    0.7878000000000002    0.3904000000000003 # H102
-  0.2286000000000000    0.8550000000000001    0.3514999999999999 # H103
-  0.3150000000000002    0.9101000000000002    0.4761000000000000 # H104
-  0.0680000000000002    0.4045000000000002    0.8098000000000000 # H105
-  0.1010000000000001    0.2806999999999999    0.7090000000000003 # H106
-  0.0030000000000002    0.2931000000000000    0.8482000000000002 # H107
- -0.0082999999999999    0.3587000000000001    0.6659999999999999 # H108
-  0.8436000000000003    0.3946000000000001    0.7752000000000001 # H109
-  0.8374000000000003    0.2878000000000000    0.8904000000000002 # H110
-  0.7286000000000002    0.3550000000000000    0.8514999999999998 # H111
-  0.8150000000000001    0.4101000000000002    0.9761000000000000 # H112
-  0.4320000000000001    0.0955000000000000    0.3098000000000001 # H113
-  0.3990000000000001    0.2192999999999999    0.2089999999999997 # H114
-  0.4970000000000000    0.2069000000000001    0.3482000000000002 # H115
-  0.5083000000000001    0.1413000000000001    0.1660000000000000 # H116
-  0.6564000000000002    0.1054000000000002    0.2752000000000001 # H117
-  0.6626000000000000    0.2122000000000002    0.3904000000000003 # H118
-  0.7714000000000001    0.1450000000000002    0.3514999999999999 # H119
-  0.6850000000000002    0.0899000000000000    0.4761000000000000 # H120
-  0.9320000000000003    0.5955000000000001    0.8098000000000000 # H121
-  0.8990000000000004    0.7193000000000002    0.7090000000000003 # H122
-  0.9970000000000002    0.7069000000000000    0.8482000000000002 # H123
-  1.0083000000000004    0.6413000000000003    0.6659999999999999 # H124
-  0.1564000000000001    0.6054000000000000    0.7752000000000001 # H125
-  0.1626000000000002    0.7121999999999999    0.8904000000000002 # H126
-  0.2714000000000003    0.6450000000000001    0.8514999999999998 # H127
-  0.1849999999999999    0.5899000000000003    0.9761000000000000 # H128
diff --git a/test/functional/python/data/tetragonal/POSCAR-110-2 b/test/functional/python/data/tetragonal/POSCAR-110-2
deleted file mode 100644
index 8910f4e16..000000000
--- a/test/functional/python/data/tetragonal/POSCAR-110-2
+++ /dev/null
@@ -1,167 +0,0 @@
-$cell vectors
-1.0
- 11.7822944559356912    0.0000000000000000    0.0000000000000000
-  0.0000000000000000   11.7822944559356912    0.0000000000000000
-  0.0000000000000000    0.0000000000000000   23.6384888770983430
- 96 64
-Direct
-  0.3530000000000001    0.1297999999999999    0.0615000000000001 # Zn1
-  0.1072000000000002    0.3590000000000000    0.0468000000000000 # Zn2
-  0.3871000000000001    0.3841000000000001    0.0639000000000000 # Zn3
-  0.0980999999999999    0.1025999999999999    0.1757000000000000 # Zn4
-  0.3848999999999997    0.1440000000000002    0.1866000000000000 # Zn5
-  0.1363000000000001    0.3760999999999999    0.1892000000000000 # Zn6
-  0.8529999999999998    0.6298000000000001    0.5615000000000002 # Zn7
-  0.6072000000000000    0.8590000000000003    0.5468000000000001 # Zn8
-  0.8871000000000000    0.8840999999999999    0.5639000000000000 # Zn9
-  0.5981000000000001    0.6026000000000001    0.6757000000000001 # Zn10
-  0.8849000000000000    0.6439999999999999    0.6866000000000001 # Zn11
-  0.6363000000000003    0.8761000000000002    0.6892000000000001 # Zn12
-  0.8702000000000001    0.8529999999999998    0.3115000000000001 # Zn13
-  0.6409999999999999    0.6072000000000000    0.2968000000000000 # Zn14
-  0.6158999999999999    0.8871000000000000    0.3139000000000000 # Zn15
-  0.8973999999999994    0.5981000000000001    0.4257000000000001 # Zn16
-  0.8559999999999998    0.8849000000000000    0.4366000000000000 # Zn17
-  0.6239000000000000    0.6363000000000003    0.4392000000000001 # Zn18
-  0.3701999999999999    0.3530000000000001    0.8114999999999999 # Zn19
-  0.1410000000000002    0.1072000000000002    0.7968000000000002 # Zn20
-  0.1159000000000002    0.3871000000000001    0.8139000000000003 # Zn21
-  0.3973999999999998    0.0981000000000004    0.9257000000000002 # Zn22
-  0.3560000000000001    0.3849000000000002    0.9366000000000002 # Zn23
-  0.1239000000000002    0.1363000000000001    0.9392000000000001 # Zn24
-  0.6469999999999998    0.8702000000000001    0.0615000000000001 # Zn25
-  0.8927999999999999    0.6409999999999999    0.0468000000000000 # Zn26
-  0.6128999999999999    0.6158999999999999    0.0639000000000000 # Zn27
-  0.9019000000000000    0.8974000000000001    0.1757000000000000 # Zn28
-  0.6150999999999998    0.8559999999999998    0.1866000000000000 # Zn29
-  0.8637000000000000    0.6239000000000000    0.1892000000000000 # Zn30
-  0.1470000000000001    0.3702000000000004    0.5615000000000002 # Zn31
-  0.3928000000000001    0.1410000000000002    0.5468000000000001 # Zn32
-  0.1129000000000002    0.1159000000000002    0.5639000000000000 # Zn33
-  0.4018999999999999    0.3973999999999998    0.6757000000000001 # Zn34
-  0.1151000000000000    0.3560000000000001    0.6866000000000001 # Zn35
-  0.3637000000000002    0.1239000000000002    0.6892000000000001 # Zn36
-  0.1297999999999999    0.1470000000000001    0.3115000000000001 # Zn37
-  0.3590000000000000    0.3928000000000001    0.2968000000000000 # Zn38
-  0.3841000000000001    0.1129000000000002    0.3139000000000000 # Zn39
-  0.1025999999999999    0.4018999999999999    0.4257000000000001 # Zn40
-  0.1440000000000002    0.1151000000000000    0.4366000000000000 # Zn41
-  0.3760999999999999    0.3637000000000002    0.4392000000000001 # Zn42
-  0.6298000000000001    0.6469999999999998    0.8114999999999999 # Zn43
-  0.8590000000000003    0.8927999999999999    0.7968000000000002 # Zn44
-  0.8840999999999999    0.6128999999999999    0.8139000000000003 # Zn45
-  0.6026000000000001    0.9019000000000000    0.9257000000000002 # Zn46
-  0.6439999999999999    0.6151000000000002    0.9366000000000002 # Zn47
-  0.8761000000000002    0.8637000000000000    0.9392000000000001 # Zn48
-  0.6469999999999998    0.1297999999999999    0.5615000000000002 # Zn49
-  0.8927999999999999    0.3590000000000000    0.5468000000000001 # Zn50
-  0.6128999999999999    0.3841000000000001    0.5639000000000000 # Zn51
-  0.9019000000000000    0.1025999999999999    0.6757000000000001 # Zn52
-  0.6150999999999998    0.1440000000000002    0.6866000000000001 # Zn53
-  0.8637000000000000    0.3760999999999999    0.6892000000000001 # Zn54
-  0.1470000000000001    0.6298000000000001    0.0615000000000001 # Zn55
-  0.3928000000000001    0.8590000000000000    0.0468000000000000 # Zn56
-  0.1129000000000002    0.8840999999999999    0.0639000000000000 # Zn57
-  0.4018999999999999    0.6026000000000001    0.1757000000000000 # Zn58
-  0.1151000000000000    0.6439999999999999    0.1866000000000000 # Zn59
-  0.3637000000000002    0.8760999999999997    0.1892000000000000 # Zn60
-  0.3530000000000001    0.8702000000000001    0.5615000000000002 # Zn61
-  0.1072000000000002    0.6409999999999999    0.5468000000000001 # Zn62
-  0.3871000000000001    0.6159000000000003    0.5639000000000000 # Zn63
-  0.0980999999999999    0.8974000000000001    0.6757000000000001 # Zn64
-  0.3849000000000002    0.8560000000000003    0.6866000000000001 # Zn65
-  0.1363000000000001    0.6239000000000000    0.6892000000000001 # Zn66
-  0.8529999999999998    0.3701999999999999    0.0615000000000001 # Zn67
-  0.6072000000000000    0.1410000000000002    0.0468000000000000 # Zn68
-  0.8871000000000000    0.1159000000000002    0.0639000000000000 # Zn69
-  0.5980999999999996    0.3973999999999998    0.1757000000000000 # Zn70
-  0.8849000000000000    0.3560000000000001    0.1866000000000000 # Zn71
-  0.6362999999999998    0.1238999999999998    0.1892000000000000 # Zn72
-  0.3702000000000004    0.6469999999999998    0.3115000000000001 # Zn73
-  0.1410000000000002    0.8927999999999999    0.2968000000000000 # Zn74
-  0.1159000000000002    0.6128999999999999    0.3139000000000000 # Zn75
-  0.3973999999999998    0.9019000000000000    0.4257000000000001 # Zn76
-  0.3560000000000001    0.6150999999999998    0.4366000000000000 # Zn77
-  0.1239000000000002    0.8637000000000000    0.4392000000000001 # Zn78
-  0.8702000000000001    0.1470000000000001    0.8114999999999999 # Zn79
-  0.6409999999999999    0.3928000000000001    0.7968000000000002 # Zn80
-  0.6158999999999999    0.1129000000000002    0.8139000000000003 # Zn81
-  0.8974000000000001    0.4019000000000003    0.9257000000000002 # Zn82
-  0.8560000000000003    0.1151000000000000    0.9366000000000002 # Zn83
-  0.6239000000000000    0.3637000000000002    0.9392000000000001 # Zn84
-  0.6298000000000001    0.3530000000000001    0.3115000000000001 # Zn85
-  0.8590000000000000    0.1072000000000002    0.2968000000000000 # Zn86
-  0.8840999999999999    0.3871000000000001    0.3139000000000000 # Zn87
-  0.6026000000000001    0.0980999999999999    0.4257000000000001 # Zn88
-  0.6439999999999999    0.3849000000000002    0.4366000000000000 # Zn89
-  0.8760999999999997    0.1363000000000001    0.4392000000000001 # Zn90
-  0.1297999999999999    0.8529999999999998    0.8114999999999999 # Zn91
-  0.3590000000000000    0.6072000000000000    0.7968000000000002 # Zn92
-  0.3841000000000001    0.8871000000000000    0.8139000000000003 # Zn93
-  0.1025999999999999    0.5981000000000001    0.9257000000000002 # Zn94
-  0.1440000000000002    0.8849000000000000    0.9366000000000002 # Zn95
-  0.3761000000000003    0.6363000000000003    0.9392000000000001 # Zn96
-  0.0000000000000000    0.0000000000000000    0.0000000000000000 # As1
-  0.0000000000000000    0.0000000000000000    0.2469000000000000 # As2
-  0.0072000000000000    0.2496000000000000    0.1227000000000001 # As3
-  0.2565999999999998    0.9964999999999998    0.1249000000000001 # As4
-  0.2571000000000000    0.2515000000000003    0.9980000000000000 # As5
-  0.5000000000000002    0.4999999999999998    0.5000000000000000 # As6
-  0.4999999999999998    0.5000000000000002    0.7469000000000003 # As7
-  0.5072000000000002    0.7496000000000003    0.6227000000000001 # As8
-  0.7566000000000001    0.4965000000000000    0.6249000000000001 # As9
-  0.7570999999999997    0.7515000000000001    0.4980000000000001 # As10
-  0.0000000000000000    0.4999999999999998    0.2500000000000000 # As11
-  0.0000000000000000    0.4999999999999998    0.4969000000000001 # As12
-  0.7504000000000000    0.5072000000000002    0.3727000000000001 # As13
-  0.0035000000000001    0.7566000000000001    0.3749000000000001 # As14
-  0.7484999999999996    0.7570999999999997    0.2479999999999999 # As15
-  0.4999999999999998    0.0000000000000000    0.7500000000000002 # As16
-  0.5000000000000002    0.0000000000000000    0.9969000000000000 # As17
-  0.2504000000000002    0.0072000000000004    0.8727000000000000 # As18
-  0.5034999999999999    0.2566000000000003    0.8749000000000002 # As19
-  0.2484999999999999    0.2571000000000000    0.7479999999999999 # As20
-  0.9927999999999996    0.7504000000000000    0.1227000000000001 # As21
-  0.7434000000000002    0.0035000000000001    0.1249000000000001 # As22
-  0.7428999999999999    0.7485000000000003    0.9980000000000000 # As23
-  0.4928000000000002    0.2504000000000002    0.6227000000000001 # As24
-  0.2433999999999999    0.5034999999999999    0.6249000000000001 # As25
-  0.2429000000000002    0.2484999999999999    0.4980000000000001 # As26
-  0.2496000000000000    0.4928000000000002    0.3727000000000001 # As27
-  0.9964999999999998    0.2433999999999999    0.3749000000000001 # As28
-  0.2514999999999999    0.2428999999999998    0.2479999999999999 # As29
-  0.7496000000000003    0.9928000000000001    0.8727000000000000 # As30
-  0.4965000000000000    0.7434000000000002    0.8749000000000002 # As31
-  0.7515000000000001    0.7428999999999999    0.7479999999999999 # As32
-  0.0000000000000000    0.0000000000000000    0.5000000000000000 # As33
-  0.0000000000000000    0.0000000000000000    0.7469000000000003 # As34
-  0.9928000000000001    0.2496000000000000    0.6227000000000001 # As35
-  0.7434000000000002    0.9965000000000003    0.6249000000000001 # As36
-  0.7428999999999999    0.2515000000000003    0.4980000000000001 # As37
-  0.4999999999999998    0.4999999999999998    0.0000000000000000 # As38
-  0.4999999999999998    0.4999999999999998    0.2469000000000000 # As39
-  0.4928000000000002    0.7495999999999997    0.1227000000000001 # As40
-  0.2433999999999999    0.4965000000000000    0.1249000000000001 # As41
-  0.2429000000000002    0.7515000000000001    0.9980000000000000 # As42
-  0.0072000000000000    0.7504000000000000    0.6227000000000001 # As43
-  0.2565999999999998    0.0035000000000001    0.6249000000000001 # As44
-  0.2571000000000000    0.7485000000000003    0.4980000000000001 # As45
-  0.5071999999999998    0.2504000000000002    0.1227000000000001 # As46
-  0.7566000000000001    0.5034999999999999    0.1249000000000001 # As47
-  0.7571000000000002    0.2485000000000003    0.9980000000000000 # As48
-  0.4999999999999998    0.0000000000000000    0.2500000000000000 # As49
-  0.4999999999999998    0.0000000000000000    0.4969000000000001 # As50
-  0.2504000000000002    0.9928000000000001    0.3727000000000001 # As51
-  0.5034999999999999    0.7434000000000002    0.3749000000000001 # As52
-  0.2484999999999999    0.7428999999999999    0.2479999999999999 # As53
-  0.0000000000000000    0.5000000000000002    0.7500000000000002 # As54
-  0.0000000000000000    0.5000000000000002    0.9969000000000000 # As55
-  0.7504000000000000    0.4928000000000002    0.8727000000000000 # As56
-  0.0035000000000001    0.2434000000000004    0.8749000000000002 # As57
-  0.7485000000000003    0.2429000000000002    0.7479999999999999 # As58
-  0.7496000000000003    0.0072000000000000    0.3727000000000001 # As59
-  0.4965000000000000    0.2565999999999998    0.3749000000000001 # As60
-  0.7514999999999996    0.2571000000000000    0.2479999999999999 # As61
-  0.2496000000000000    0.5072000000000002    0.8727000000000000 # As62
-  0.9965000000000003    0.7566000000000001    0.8749000000000002 # As63
-  0.2515000000000003    0.7571000000000002    0.7479999999999999 # As64
diff --git a/test/functional/python/data/tetragonal/POSCAR-111 b/test/functional/python/data/tetragonal/POSCAR-111
deleted file mode 100644
index 9f9227c3b..000000000
--- a/test/functional/python/data/tetragonal/POSCAR-111
+++ /dev/null
@@ -1,27 +0,0 @@
-$cell vectors
-1.0
-  5.1599975720044595    0.0000000000000000    0.0000000000000000
-  0.0000000000000000    5.1599975720044595    0.0000000000000000
-  0.0000000000000000    0.0000000000000000   10.0699952616443671
- 2 2 16
-Direct
-  0.5000000000000000    0.5000000000000000    0.0000000000000000 # K1
-  0.5000000000000000    0.5000000000000000    0.5000000000000000 # K2
-  0.0000000000000000    0.0000000000000000    0.2504000000000002 # Sb1
-  0.0000000000000000    0.0000000000000000    0.7495999999999997 # Sb2
-  0.1876000000000005    0.1876000000000005    0.1280000000000000 # F1
-  0.1744999999999996    0.1744999999999996    0.3824999999999998 # F2
-  0.2529000000000005   -0.2520000000000005    0.2630000000000002 # F3
-  0.1876000000000005   -0.1875999999999995    0.8719999999999998 # F4
-  0.1744999999999996   -0.1744999999999996    0.6174999999999996 # F5
- -0.2520000000000005   -0.2528999999999995    0.7369999999999999 # F6
- -0.1876000000000005   -0.1875999999999995    0.1280000000000000 # F7
- -0.1744999999999996   -0.1744999999999996    0.3824999999999998 # F8
- -0.2529000000000005    0.2520000000000005    0.2630000000000002 # F9
- -0.1875999999999995    0.1876000000000005    0.8719999999999998 # F10
- -0.1744999999999996    0.1745000000000006    0.6174999999999996 # F11
-  0.2520000000000005    0.2529000000000005    0.7369999999999999 # F12
-  0.2529000000000005    0.2520000000000005    0.7369999999999999 # F13
- -0.2529000000000005   -0.2519999999999995    0.7369999999999999 # F14
-  0.2520000000000005   -0.2529000000000005    0.2630000000000002 # F15
- -0.2520000000000005    0.2529000000000005    0.2630000000000002 # F16
diff --git a/test/functional/python/data/tetragonal/POSCAR-111-2 b/test/functional/python/data/tetragonal/POSCAR-111-2
deleted file mode 100644
index 97df6b50e..000000000
--- a/test/functional/python/data/tetragonal/POSCAR-111-2
+++ /dev/null
@@ -1,14 +0,0 @@
-$cell vectors
-1.0
-  5.8150972637525484    0.0000000000000000    0.0000000000000000
-  0.0000000000000000    5.8150972637525484    0.0000000000000000
-  0.0000000000000000    0.0000000000000000    5.8013972701989722
- 1 2 4
-Direct
-  0.0000000000000000    0.0000000000000000    0.0000000000000000 # Cd1
-  0.5000000000000000    0.0000000000000000    0.4999999999999995 # In1
-  0.0000000000000000    0.5000000000000000    0.4999999999999995 # In2
-  0.2706999999999999    0.2706999999999999    0.2300000000000003 # Se1
-  0.2706999999999999    0.7293000000000002    0.7699999999999997 # Se2
-  0.7293000000000002    0.7293000000000002    0.2300000000000003 # Se3
-  0.7293000000000002    0.2706999999999999    0.7699999999999997 # Se4
diff --git a/test/functional/python/data/tetragonal/POSCAR-112 b/test/functional/python/data/tetragonal/POSCAR-112
deleted file mode 100644
index ee02405a3..000000000
--- a/test/functional/python/data/tetragonal/POSCAR-112
+++ /dev/null
@@ -1,19 +0,0 @@
-$cell vectors
-1.0
-  5.4299974449581816    0.0000000000000000    0.0000000000000000
-  0.0000000000000000    5.4299974449581816    0.0000000000000000
-  0.0000000000000000    0.0000000000000000   10.0959952494102776
- 2 2 8
-Direct
-  0.0000000000000000    0.0000000000000000    0.5000000000000002 # Cu1
-  0.0000000000000000    0.0000000000000000    0.0000000000000000 # Cu2
-  0.0000000000000000    0.5000000000000006    0.2499999999999999 # Al1
-  0.5000000000000006    0.0000000000000000    0.7500000000000002 # Al2
-  0.2333999999999999    0.2761000000000002    0.3705000000000003 # Cl1
-  0.2761000000000002    0.7665999999999999    0.6294999999999998 # Cl2
-  0.7665999999999999    0.7238999999999998    0.3705000000000003 # Cl3
-  0.7238999999999998    0.2333999999999999    0.6294999999999998 # Cl4
-  0.2333999999999999    0.7238999999999998    0.1295000000000001 # Cl5
-  0.7665999999999999    0.2761000000000002    0.1295000000000001 # Cl6
-  0.7239000000000009    0.7665999999999999    0.8705000000000002 # Cl7
-  0.2761000000000002    0.2333999999999999    0.8705000000000002 # Cl8
diff --git a/test/functional/python/data/tetragonal/POSCAR-112-2 b/test/functional/python/data/tetragonal/POSCAR-112-2
deleted file mode 100644
index f1efbd284..000000000
--- a/test/functional/python/data/tetragonal/POSCAR-112-2
+++ /dev/null
@@ -1,19 +0,0 @@
-$cell vectors
-1.0
-  5.4149974520163102    0.0000000000000000    0.0000000000000000
-  0.0000000000000000    5.4149974520163102    0.0000000000000000
-  0.0000000000000000    0.0000000000000000   10.1969952018855583
- 8 2 2
-Direct
-  0.7610000000000003    0.7289999999999999    0.6290000000000001 # Cl1
-  0.7289999999999999    0.2389999999999996    0.3709999999999999 # Cl2
-  0.2389999999999996    0.2710000000000000    0.6290000000000001 # Cl3
-  0.2710000000000000    0.7610000000000003    0.3709999999999999 # Cl4
-  0.7610000000000003    0.2710000000000000    0.8709999999999999 # Cl5
-  0.2389999999999996    0.7289999999999999    0.8709999999999999 # Cl6
-  0.2710000000000000    0.2389999999999996    0.1290000000000002 # Cl7
-  0.7289999999999999    0.7610000000000003    0.1290000000000002 # Cl8
-  0.0000000000000000    0.5000000000000004    0.7500000000000000 # Ga1
-  0.5000000000000004    0.0000000000000000    0.2500000000000000 # Ga2
-  0.0000000000000000    0.0000000000000000    0.5000000000000000 # Cu1
-  1.0000000000000000    0.0000000000000000    0.0000000000000000 # Cu2
diff --git a/test/functional/python/data/tetragonal/POSCAR-113 b/test/functional/python/data/tetragonal/POSCAR-113
deleted file mode 100644
index dc88fd8de..000000000
--- a/test/functional/python/data/tetragonal/POSCAR-113
+++ /dev/null
@@ -1,23 +0,0 @@
-$cell vectors
-1.0
-  5.6619973357924893    0.0000000000000000    0.0000000000000000
-  0.0000000000000000    5.6619973357924893    0.0000000000000000
-  0.0000000000000000    0.0000000000000000    4.7159977809250062
- 2 2 4 8
-Direct
-  0.0000000000000000    0.4999999999999999    0.3300000000000005 # C1
-  0.4999999999999999    0.0000000000000000    0.6700000000000006 # C2
-  0.0000000000000000    0.4999999999999999    0.5979999999999995 # O1
-  0.4999999999999999    0.0000000000000000    0.4020000000000004 # O2
-  0.1432999999999998    0.6433000000000009    0.1847000000000005 # N1
-  0.6433000000000009   -0.1432999999999998    0.8153000000000006 # N2
- -0.1432999999999998    0.3567000000000002    0.1847000000000005 # N3
-  0.3567000000000002    0.1432999999999998    0.8153000000000006 # N4
-  0.2430000000000002    0.7430000000000002    0.2810000000000006 # H1
-  0.1420000000000002    0.6420000000000002    0.0280000000000000 # H2
-  0.7430000000000002   -0.2430000000000002    0.7190000000000004 # H3
-  0.6420000000000002   -0.1420000000000002    0.9719999999999999 # H4
- -0.2430000000000002    0.2569999999999998    0.2810000000000006 # H5
- -0.1420000000000002    0.3579999999999999    0.0280000000000000 # H6
-  0.2569999999999998    0.2430000000000002    0.7190000000000004 # H7
-  0.3579999999999999    0.1420000000000002    0.9719999999999999 # H8
diff --git a/test/functional/python/data/tetragonal/POSCAR-113-2 b/test/functional/python/data/tetragonal/POSCAR-113-2
deleted file mode 100644
index 95eb6c597..000000000
--- a/test/functional/python/data/tetragonal/POSCAR-113-2
+++ /dev/null
@@ -1,17 +0,0 @@
-$cell vectors
-1.0
-  6.4023969874033648    0.0000000000000000    0.0000000000000000
-  0.0000000000000000    6.4023969874033648    0.0000000000000000
-  0.0000000000000000    0.0000000000000000    4.2785979867399773
- 6 4
-Direct
-  0.0000000000000000    0.0000000000000000    0.0000000000000000 # Cu1
-  0.6470000000000000    0.8530000000000002    0.2190000000000003 # Cu2
-  0.8530000000000002    0.3530000000000002    0.7809999999999997 # Cu3
-  0.3530000000000002    0.1469999999999999    0.2190000000000003 # Cu4
-  0.1469999999999999    0.6470000000000000    0.7809999999999997 # Cu5
-  0.5000000000000000    0.5000000000000000    0.0000000000000000 # Cu6
-  0.2719999999999997    0.7719999999999997    0.2640000000000002 # Se1
-  0.7719999999999997    0.7279999999999996    0.7359999999999998 # Se2
-  0.7279999999999996    0.2280000000000004    0.2640000000000002 # Se3
-  0.2280000000000004    0.2720000000000005    0.7359999999999998 # Se4
diff --git a/test/functional/python/data/tetragonal/POSCAR-114 b/test/functional/python/data/tetragonal/POSCAR-114
deleted file mode 100644
index 5dc1ea4da..000000000
--- a/test/functional/python/data/tetragonal/POSCAR-114
+++ /dev/null
@@ -1,45 +0,0 @@
-$cell vectors
-1.0
-  7.4839964784653841    0.0000000000000000    0.0000000000000000
-  0.0000000000000000    7.4839964784653841    0.0000000000000000
-  0.0000000000000000    0.0000000000000000    6.3489970125302939
- 2 16 20
-Direct
-  0.0000000000000000    0.0000000000000000    0.0000000000000000 # S1
-  0.5000000000000000    0.5000000000000000    0.4999999999999998 # S2
-  0.1361000000000003    0.0884999999999998    0.1325999999999997 # O1
-  0.0598000000000004    0.3490000000000003    0.5801000000000002 # O2
-  0.0884999999999998   -0.1361000000000003   -0.1325999999999997 # O3
-  0.3490000000000003    0.9402000000000003    0.4199000000000003 # O4
- -0.1361000000000003   -0.0884999999999998    0.1325999999999997 # O5
-  0.9402000000000003    0.6509999999999998    0.5801000000000002 # O6
- -0.0884999999999998    0.1361000000000003   -0.1325999999999997 # O7
-  0.6509999999999998    0.0598000000000004    0.4199000000000003 # O8
-  0.6361000000000001    0.4115000000000002    0.3674000000000002 # O9
-  0.5598000000000003    0.1510000000000004    0.9199000000000003 # O10
-  0.3639000000000004    0.5885000000000005    0.3674000000000002 # O11
-  0.4402000000000004    0.8490000000000002    0.9199000000000003 # O12
-  0.4115000000000002    0.3639000000000004    0.6326000000000005 # O13
-  0.1509999999999998    0.4402000000000004    0.0800999999999995 # O14
-  0.5885000000000005    0.6361000000000001    0.6326000000000005 # O15
-  0.8490000000000002    0.5598000000000003    0.0800999999999995 # O16
-  0.0029999999999997    0.2675000000000002    0.6902000000000001 # H1
-  0.1945000000000003    0.3547000000000002    0.6001000000000002 # H2
-  0.0000000000000000    0.5000000000000000    0.5800000000000002 # H3
-  0.2675000000000002    0.9970000000000002    0.3097999999999998 # H4
-  0.3547000000000002    0.8054999999999997    0.3999000000000004 # H5
-  0.5000000000000000    0.0000000000000000    0.4200000000000005 # H6
-  0.9970000000000002    0.7325000000000005    0.6902000000000001 # H7
-  0.8054999999999997    0.6452999999999998    0.6001000000000002 # H8
-  0.7324999999999997    0.0029999999999997    0.3097999999999998 # H9
-  0.6452999999999998    0.1945000000000003    0.3999000000000004 # H10
-  0.5030000000000004    0.2324999999999998    0.8098000000000006 # H11
-  0.6945000000000003    0.1452999999999998    0.8999000000000004 # H12
-  0.5000000000000000    0.0000000000000000    0.9200000000000005 # H13
-  0.4970000000000003    0.7675000000000004    0.8098000000000006 # H14
-  0.3055000000000005    0.8547000000000002    0.8999000000000004 # H15
-  0.2324999999999998    0.4970000000000003    0.1902000000000001 # H16
-  0.1452999999999998    0.3054999999999998    0.1001000000000002 # H17
-  0.0000000000000000    0.5000000000000000    0.0800000000000003 # H18
-  0.7675000000000004    0.5029999999999998    0.1902000000000001 # H19
-  0.8547000000000002    0.6945000000000003    0.1001000000000002 # H20
diff --git a/test/functional/python/data/tetragonal/POSCAR-114-2 b/test/functional/python/data/tetragonal/POSCAR-114-2
deleted file mode 100644
index 0254d10a1..000000000
--- a/test/functional/python/data/tetragonal/POSCAR-114-2
+++ /dev/null
@@ -1,71 +0,0 @@
-$cell vectors
-1.0
- 10.8099949134434539    0.0000000000000000    0.0000000000000000
-  0.0000000000000000   10.8099949134434539    0.0000000000000000
-  0.0000000000000000    0.0000000000000000    6.8099967956105401
- 8 32 24
-Direct
-  0.2640000000000003    0.9860000000000002    0.2300000000000001 # P1
-  0.9860000000000002    0.7360000000000002    0.7699999999999999 # P2
-  0.7360000000000002    0.0139999999999998    0.2300000000000001 # P3
-  0.0140000000000003    0.2640000000000003    0.7699999999999999 # P4
-  0.7640000000000002    0.5140000000000002    0.2700000000000002 # P5
-  0.2360000000000002    0.4860000000000002    0.2700000000000002 # P6
-  0.5140000000000002    0.2360000000000002    0.7299999999999998 # P7
-  0.4860000000000002    0.7640000000000002    0.7299999999999998 # P8
-  0.1650000000000001    0.9180000000000004    0.3560000000000001 # O1
-  0.3739999999999999    0.8959999999999997    0.2069999999999999 # O2
-  0.2100000000000003    1.0170000000000001    0.0240000000000001 # O3
-  0.3050000000000000    1.1050000000000002    0.3329999999999998 # O4
-  0.9180000000000004    0.8350000000000003    0.6439999999999999 # O5
-  0.8959999999999997    0.6260000000000000    0.7930000000000000 # O6
-  1.0170000000000001    0.7900000000000003    0.9760000000000000 # O7
-  1.1050000000000002    0.6950000000000003    0.6670000000000004 # O8
-  0.8350000000000003    0.0820000000000000    0.3560000000000001 # O9
-  0.6260000000000000    0.1040000000000001    0.2069999999999999 # O10
-  0.7900000000000003   -0.0170000000000001    0.0240000000000001 # O11
-  0.6950000000000000   -0.1050000000000002    0.3329999999999998 # O12
-  0.0820000000000000    0.1650000000000001    0.6439999999999999 # O13
-  0.1040000000000001    0.3739999999999999    0.7930000000000000 # O14
- -0.0170000000000001    0.2100000000000003    0.9760000000000000 # O15
- -0.1050000000000002    0.3050000000000000    0.6670000000000004 # O16
-  0.6650000000000001    0.5820000000000001    0.1440000000000003 # O17
-  0.8740000000000000    0.6040000000000000    0.2929999999999997 # O18
-  0.7099999999999999    0.4830000000000000    0.4759999999999995 # O19
-  0.8050000000000000    0.3950000000000003    0.1669999999999998 # O20
-  0.3349999999999998    0.4179999999999999    0.1440000000000003 # O21
-  0.1260000000000001    0.3959999999999999    0.2929999999999997 # O22
-  0.2900000000000002    0.5170000000000001    0.4759999999999995 # O23
-  0.1949999999999999    0.6050000000000002    0.1669999999999998 # O24
-  0.5820000000000001    0.3349999999999998    0.8559999999999998 # O25
-  0.6040000000000000    0.1260000000000001    0.7069999999999995 # O26
-  0.4830000000000000    0.2900000000000002    0.5239999999999997 # O27
-  0.3950000000000003    0.1949999999999999    0.8329999999999995 # O28
-  0.4179999999999999    0.6650000000000001    0.8559999999999998 # O29
-  0.3959999999999999    0.8740000000000000    0.7069999999999995 # O30
-  0.5170000000000001    0.7099999999999999    0.5239999999999997 # O31
-  0.6050000000000002    0.8050000000000000    0.8329999999999995 # O32
-  0.2600000000000000    0.0359999999999998    0.6889999999999997 # Na1
-  0.2159999999999998    0.2429999999999999    0.0360000000000001 # Na2
-  0.0000000000000000    0.0000000000000000    0.0000000000000000 # Na3
-  0.0000000000000000    0.0000000000000000    0.4999999999999997 # Na4
-  0.0000000000000000    0.5000000000000000    0.0390000000000003 # Na5
-  0.0359999999999998    0.7400000000000000    0.3110000000000001 # Na6
-  0.2429999999999999    0.7840000000000000    0.9640000000000000 # Na7
-  0.5000000000000000    0.0000000000000000    0.9609999999999997 # Na8
-  0.7400000000000000    0.9640000000000001    0.6889999999999997 # Na9
-  0.7840000000000000    0.7570000000000001    0.0360000000000001 # Na10
-  0.9640000000000001    0.2600000000000000    0.3110000000000001 # Na11
-  0.7570000000000001    0.2159999999999998    0.9640000000000000 # Na12
-  0.7599999999999999    0.4640000000000001    0.8109999999999998 # Na13
-  0.7159999999999999    0.2570000000000001    0.4639999999999996 # Na14
-  0.5000000000000000    0.5000000000000000    0.4999999999999997 # Na15
-  0.5000000000000000    0.5000000000000000    0.0000000000000000 # Na16
-  0.5000000000000000    0.0000000000000000    0.4610000000000001 # Na17
-  0.2400000000000001    0.5360000000000003    0.8109999999999998 # Na18
-  0.2840000000000001    0.7430000000000002    0.4639999999999996 # Na19
-  0.4640000000000001    0.2400000000000001    0.1890000000000003 # Na20
-  0.2570000000000001    0.2840000000000001    0.5359999999999998 # Na21
-  0.0000000000000000    0.5000000000000000    0.5389999999999999 # Na22
-  0.5360000000000003    0.7599999999999999    0.1890000000000003 # Na23
-  0.7430000000000002    0.7159999999999999    0.5359999999999998 # Na24
diff --git a/test/functional/python/data/tetragonal/POSCAR-115 b/test/functional/python/data/tetragonal/POSCAR-115
deleted file mode 100644
index 53fe4c5d1..000000000
--- a/test/functional/python/data/tetragonal/POSCAR-115
+++ /dev/null
@@ -1,12 +0,0 @@
-$cell vectors
-1.0
-  3.3269984345075292    0.0000000000000000    0.0000000000000000
-  0.0000000000000000    3.3269984345075292    0.0000000000000000
-  0.0000000000000000    0.0000000000000000    6.1509971056975674
- 3 2
-Direct
-  0.0000000000000000    0.4999999999999998    0.3691999999999995 # Rh1
-  0.0000000000000000    0.0000000000000000    0.0000000000000000 # Rh2
-  0.4999999999999998    0.0000000000000000    0.6307999999999997 # Rh3
-  0.0000000000000000    0.4999999999999998    0.7469999999999997 # P1
-  0.4999999999999998    0.0000000000000000    0.2530000000000002 # P2
diff --git a/test/functional/python/data/tetragonal/POSCAR-115-2 b/test/functional/python/data/tetragonal/POSCAR-115-2
deleted file mode 100644
index c87a54f39..000000000
--- a/test/functional/python/data/tetragonal/POSCAR-115-2
+++ /dev/null
@@ -1,21 +0,0 @@
-$cell vectors
-1.0
-  3.8589981841793080    0.0000000000000000    0.0000000000000000
-  0.0000000000000000    3.8589981841793080    0.0000000000000000
-  0.0000000000000000    0.0000000000000000   11.7099944899558590
- 2 1 3 8
-Direct
-  0.4999999999999993    0.4999999999999993    0.1900000000000002 # Ba1
-  0.4999999999999993    0.4999999999999993    0.8100000000000004 # Ba2
-  0.4999999999999993    0.4999999999999993    0.5000000000000003 # Y1
-  0.0000000000000000    0.0000000000000000    0.0000000000000000 # Cu1
-  0.0000000000000000    0.0000000000000000    0.3600000000000000 # Cu2
-  0.0000000000000000    0.0000000000000000    0.6399999999999999 # Cu3
-  0.4999999999999993    0.0000000000000000    0.0300000000000002 # O1
-  0.4999999999999993    0.0000000000000000    0.3799999999999998 # O2
-  0.4999999999999993    0.0000000000000000    0.6100000000000002 # O3
-  0.0000000000000000    0.0000000000000000    0.1500000000000001 # O4
-  0.0000000000000000    0.5000000000000007    0.9700000000000002 # O5
-  0.0000000000000000    0.4999999999999993    0.6200000000000001 # O6
-  0.0000000000000000    0.4999999999999993    0.3900000000000003 # O7
-  0.0000000000000000    0.0000000000000000    0.8500000000000001 # O8
diff --git a/test/functional/python/data/tetragonal/POSCAR-115-3 b/test/functional/python/data/tetragonal/POSCAR-115-3
deleted file mode 100644
index 36e784e76..000000000
--- a/test/functional/python/data/tetragonal/POSCAR-115-3
+++ /dev/null
@@ -1,20 +0,0 @@
-POSCAR generated by cell class
-   1.00000000000000
-     3.2989861563198493    0.0000000000000001    0.0000000000000000
-     0.0000000000000001    3.2989861563198493    0.0000000000000000
-     0.0000000000000000    0.0000000000000000    4.7886334409887343
-   2   4
-Direct
-  0.0000000000000000  0.0000000000000000  0.2500000000000000
-  0.5000000000000000  0.5000000000000000  0.2500000000000000
-  0.2500000000000000  0.2500000000000000  0.0775811333791551
-  0.7500000000000000  0.7500000000000000  0.0775811333791551
-  0.2500000000000000  0.7500000000000000  0.4224188666208449
-  0.7500000000000000  0.2500000000000000  0.4224188666208449
-
-  0.00000000E+00  0.00000000E+00  0.00000000E+00
-  0.00000000E+00  0.00000000E+00  0.00000000E+00
-  0.00000000E+00  0.00000000E+00  0.00000000E+00
-  0.00000000E+00  0.00000000E+00  0.00000000E+00
-  0.00000000E+00  0.00000000E+00  0.00000000E+00
-  0.00000000E+00  0.00000000E+00  0.00000000E+00
diff --git a/test/functional/python/data/tetragonal/POSCAR-115-4 b/test/functional/python/data/tetragonal/POSCAR-115-4
deleted file mode 100644
index 485412681..000000000
--- a/test/functional/python/data/tetragonal/POSCAR-115-4
+++ /dev/null
@@ -1,22 +0,0 @@
-$cell vectors
-1.0
-  5.0189976383508528    0.0000000000000000    0.0000000000000000
-  0.0000000000000000    5.0189976383508528    0.0000000000000000
-  0.0000000000000000    0.0000000000000000    8.4279960342739564
- 1 2 12
-Direct
-  0.0000000000000000    0.0000000000000000    0.0000000000000000 # Ca1
-  0.0000000000000000    0.5000000000000000    0.2779999999999999 # Au1
-  0.5000000000000000    0.0000000000000000    0.7220000000000000 # Au2
-  0.2620000000000003    0.7619999999999993    0.2779999999999999 # F1
-  0.2620000000000003    0.2379999999999996    0.2779999999999999 # F2
-  0.0000000000000000    0.5000000000000000    0.4989999999999999 # F3
-  0.0000000000000000    0.5000000000000000    0.0569999999999999 # F4
-  0.7619999999999993   -0.2619999999999993    0.7220000000000000 # F5
-  0.2379999999999996   -0.2619999999999993    0.7220000000000000 # F6
-  0.5000000000000000    0.0000000000000000    0.5010000000000001 # F7
-  0.5000000000000000    0.0000000000000000    0.9429999999999998 # F8
- -0.2620000000000003    0.2379999999999996    0.2779999999999999 # F9
- -0.2619999999999993    0.7619999999999993    0.2779999999999999 # F10
-  0.2379999999999996    0.2620000000000003    0.7220000000000000 # F11
-  0.7619999999999993    0.2620000000000003    0.7220000000000000 # F12
diff --git a/test/functional/python/data/tetragonal/POSCAR-115-5 b/test/functional/python/data/tetragonal/POSCAR-115-5
deleted file mode 100644
index 3d8ea72e1..000000000
--- a/test/functional/python/data/tetragonal/POSCAR-115-5
+++ /dev/null
@@ -1,15 +0,0 @@
-$cell vectors
-1.0
-  5.2799975155394518    0.0000000000000000    0.0000000000000000
-  0.0000000000000000    5.2799975155394518    0.0000000000000000
-  0.0000000000000000    0.0000000000000000    5.2049975508300834
- 2 2 4
-Direct
-  0.0000000000000000    0.0000000000000000    0.0000000000000000 # Cu1
-  0.5000000000000000    0.5000000000000000    0.0000000000000000 # Cu2
-  0.5000000000000000    0.0000000000000000    0.5000000000000000 # Fe1
-  0.0000000000000000    0.5000000000000000    0.5000000000000000 # Fe2
-  0.2500000000000000    0.2500000000000000    0.1900000000000004 # S1
-  0.2500000000000000    0.7500000000000000    0.8099999999999998 # S2
-  0.7500000000000000    0.7500000000000000    0.1900000000000004 # S3
-  0.7500000000000000    0.2500000000000000    0.8099999999999998 # S4
diff --git a/test/functional/python/data/tetragonal/POSCAR-116 b/test/functional/python/data/tetragonal/POSCAR-116
deleted file mode 100644
index 07f85ef14..000000000
--- a/test/functional/python/data/tetragonal/POSCAR-116
+++ /dev/null
@@ -1,51 +0,0 @@
-$cell vectors
-1.0
-  5.5249974002567139    0.0000000000000000    0.0000000000000000
-  0.0000000000000000    5.5249974002567139    0.0000000000000000
-  0.0000000000000000    0.0000000000000000   17.4629917829290484
- 16 28
-Direct
-  0.0000000000000000    0.0000000000000000    0.2500000000000002 # Mn1
-  0.0000000000000000    0.0000000000000000    0.0000000000000000 # Mn2
-  0.5000000000000004    0.5000000000000004    0.1250000000000001 # Mn3
-  0.0000000000000000    0.5000000000000004    0.0625000000000001 # Mn4
-  0.0000000000000000    0.5000000000000004    0.3124999999999999 # Mn5
-  0.0000000000000000    0.0000000000000000    0.7500000000000001 # Mn6
-  0.5000000000000004    0.5000000000000004    0.8750000000000002 # Mn7
-  0.5000000000000004    0.0000000000000000    0.9375000000000001 # Mn8
-  0.5000000000000004    0.0000000000000000    0.6875000000000003 # Mn9
-  0.0000000000000000    0.0000000000000000    0.5000000000000000 # Mn10
-  0.5000000000000004    0.5000000000000004    0.3750000000000001 # Mn11
-  0.5000000000000004    0.0000000000000000    0.4375000000000001 # Mn12
-  0.5000000000000004    0.0000000000000000    0.1875000000000002 # Mn13
-  0.5000000000000004    0.5000000000000004    0.6250000000000002 # Mn14
-  0.0000000000000000    0.5000000000000004    0.5625000000000002 # Mn15
-  0.0000000000000000    0.5000000000000004    0.8125000000000001 # Mn16
-  0.3435999999999998    0.7721000000000000    0.0409000000000001 # Si1
-  0.1933000000000001    0.1506999999999999    0.1129000000000001 # Si2
-  0.1627000000000006    0.6791000000000005    0.1814999999999999 # Si3
-  0.3330000000000004    0.3330000000000004    0.2500000000000002 # Si4
-  0.7721000000000000    0.6564000000000002    0.9591000000000006 # Si5
-  0.1506999999999999    0.8067000000000007    0.8871000000000006 # Si6
-  0.6791000000000005    0.8373000000000005    0.8185000000000002 # Si7
-  0.3330000000000004    0.6670000000000007    0.7500000000000001 # Si8
-  0.6564000000000002    0.2279000000000001    0.0409000000000001 # Si9
-  0.8067000000000000    0.8493000000000003    0.1129000000000001 # Si10
-  0.8373000000000005    0.3209000000000005    0.1814999999999999 # Si11
-  0.6670000000000007    0.6670000000000007    0.2500000000000002 # Si12
-  0.2279000000000001    0.3436000000000008    0.9591000000000006 # Si13
-  0.8493000000000003    0.1933000000000001    0.8871000000000006 # Si14
-  0.3209000000000005    0.1627000000000006    0.8185000000000002 # Si15
-  0.6670000000000007    0.3330000000000004    0.7500000000000001 # Si16
-  0.7721000000000000    0.3435999999999998    0.4591000000000001 # Si17
-  0.1506999999999999    0.1933000000000001    0.3871000000000000 # Si18
-  0.6791000000000005    0.1627000000000006    0.3185000000000002 # Si19
-  0.2279000000000001    0.6564000000000002    0.4591000000000001 # Si20
-  0.8493000000000003    0.8067000000000000    0.3871000000000000 # Si21
-  0.3209000000000005    0.8373000000000005    0.3185000000000002 # Si22
-  0.6564000000000002    0.7721000000000000    0.5409000000000003 # Si23
-  0.8067000000000000    0.1506999999999999    0.6129000000000000 # Si24
-  0.8373000000000005    0.6791000000000005    0.6815000000000000 # Si25
-  0.3435999999999998    0.2279000000000001    0.5409000000000003 # Si26
-  0.1933000000000001    0.8493000000000003    0.6129000000000000 # Si27
-  0.1627000000000006    0.3209000000000005    0.6815000000000000 # Si28
diff --git a/test/functional/python/data/tetragonal/POSCAR-116-2 b/test/functional/python/data/tetragonal/POSCAR-116-2
deleted file mode 100644
index 3caac4bc8..000000000
--- a/test/functional/python/data/tetragonal/POSCAR-116-2
+++ /dev/null
@@ -1,227 +0,0 @@
-$cell vectors
-1.0
- 10.5659950282556494    0.0000000000000000    0.0000000000000000
-  0.0000000000000000   10.5659950282556494    0.0000000000000000
-  0.0000000000000000    0.0000000000000053   25.2199881329365390
- 28 96 96
-Direct
-  0.2500000000000002    0.2499999999999998    0.7499999999999997 # Pr1
-  0.2489999999999998    0.2519999999999999    0.3230000000000000 # Pr2
-  0.2520000000000001    0.2519999999999999    0.4680999999999997 # Pr3
-  0.2469999999999999    0.2499999999999999    0.5971999999999998 # Pr4
-  0.2500000000000002    0.7499999999999998    0.2499999999999999 # Pr5
-  0.2520000000000001    0.7509999999999999    0.6769999999999998 # Pr6
-  0.2520000000000001    0.7479999999999997    0.5318999999999998 # Pr7
-  0.2500000000000002    0.7529999999999999    0.4027999999999999 # Pr8
-  0.7499999999999999    0.7499999999999996    0.7499999999999997 # Pr9
-  0.7510000000000002    0.7479999999999998    0.3230000000000000 # Pr10
-  0.7479999999999999    0.7479999999999997    0.4680999999999997 # Pr11
-  0.7530000000000001    0.7499999999999996    0.5971999999999998 # Pr12
-  0.7499999999999999    0.2500000000000001    0.2499999999999999 # Pr13
-  0.7479999999999999    0.2489999999999995    0.6769999999999998 # Pr14
-  0.7479999999999999    0.2519999999999998    0.5318999999999998 # Pr15
-  0.7499999999999999    0.2469999999999997    0.4027999999999999 # Pr16
-  0.2520000000000001    0.2489999999999997    0.1770000000000000 # Pr17
-  0.2520000000000001    0.2520000000000001    0.0319000000000000 # Pr18
-  0.2500000000000002    0.2469999999999999    0.9027999999999997 # Pr19
-  0.7479999999999999    0.7510000000000001    0.1770000000000000 # Pr20
-  0.7479999999999999    0.7479999999999999    0.0319000000000000 # Pr21
-  0.7499999999999999    0.7529999999999997    0.9027999999999997 # Pr22
-  0.7510000000000002    0.2519999999999997    0.8229999999999996 # Pr23
-  0.7479999999999999    0.2519999999999996    0.9680999999999995 # Pr24
-  0.7529999999999997    0.2500000000000001    0.0971999999999999 # Pr25
-  0.2489999999999998    0.7479999999999994    0.8229999999999996 # Pr26
-  0.2520000000000001    0.7479999999999994    0.9680999999999995 # Pr27
-  0.2469999999999999    0.7499999999999999    0.0971999999999999 # Pr28
-  0.9820000000000000    0.1293999999999998    0.0407000000000000 # Re1
-  0.9909999999999998    0.1285999999999997    0.2065999999999998 # Re2
-  0.0164000000000001    0.1283999999999999    0.3771999999999999 # Re3
-  0.1281999999999998    0.4899999999999997    0.0847000000000000 # Re4
-  0.1281999999999998    0.4868000000000001    0.2496000000000000 # Re5
-  0.1277000000000000    0.4889999999999998    0.4155999999999998 # Re6
-  0.4890000000000000    0.3717999999999999    0.1238999999999998 # Re7
-  0.5059999999999998    0.3721999999999998    0.2926999999999998 # Re8
-  0.5110000000000000    0.3721999999999997    0.4589999999999998 # Re9
-  0.3729000000000001    0.0069999999999998    0.0000000000000000 # Re10
-  0.3725999999999999    0.9909999999999997    0.1674000000000000 # Re11
-  0.3724000000000001    0.9910000000000001    0.3327999999999998 # Re12
-  0.1294000000000003    0.0179999999999996    0.9592999999999997 # Re13
-  0.1286000000000004    0.0089999999999999    0.7933999999999997 # Re14
-  0.1284000000000001    0.9835999999999996    0.6227999999999997 # Re15
-  0.4900000000000002    0.8717999999999998    0.9152999999999998 # Re16
-  0.4868000000000002    0.8717999999999999    0.7503999999999997 # Re17
-  0.4890000000000000    0.8722999999999995    0.5843999999999999 # Re18
-  0.3718000000000000    0.5109999999999996    0.8760999999999997 # Re19
-  0.3721999999999999    0.4939999999999999    0.7072999999999998 # Re20
-  0.3721999999999999    0.4889999999999997    0.5409999999999998 # Re21
-  0.0070000000000003    0.6270999999999999    0.0000000000000000 # Re22
-  0.9910000000000003    0.6273999999999996    0.8325999999999998 # Re23
-  0.9910000000000003    0.6275999999999995    0.6671999999999999 # Re24
-  0.0180000000000001    0.8705999999999997    0.0407000000000000 # Re25
-  0.0090000000000003    0.8713999999999996    0.2065999999999998 # Re26
-  0.9835999999999999    0.8715999999999996    0.3771999999999999 # Re27
-  0.8717999999999998    0.5099999999999998    0.0847000000000000 # Re28
-  0.8717999999999998    0.5131999999999997    0.2496000000000000 # Re29
-  0.8722999999999995    0.5109999999999998    0.4155999999999998 # Re30
-  0.5110000000000000    0.6282000000000000    0.1238999999999998 # Re31
-  0.4939999999999997    0.6278000000000000    0.2926999999999998 # Re32
-  0.4890000000000000    0.6277999999999999    0.4589999999999998 # Re33
-  0.6270999999999999    0.9929999999999997    0.0000000000000000 # Re34
-  0.6273999999999995    0.0089999999999997    0.1674000000000000 # Re35
-  0.6275999999999998    0.0090000000000001    0.3327999999999998 # Re36
-  0.8705999999999997    0.9819999999999995    0.9592999999999997 # Re37
-  0.8713999999999997    0.9909999999999999    0.7933999999999997 # Re38
-  0.8715999999999998    0.0163999999999998    0.6227999999999997 # Re39
-  0.5100000000000003    0.1281999999999999    0.9152999999999998 # Re40
-  0.5131999999999998    0.1282000000000000    0.7503999999999997 # Re41
-  0.5110000000000000    0.1276999999999996    0.5843999999999999 # Re42
-  0.6282000000000001    0.4889999999999995    0.8760999999999997 # Re43
-  0.6278000000000001    0.5060000000000000    0.7072999999999998 # Re44
-  0.6278000000000001    0.5109999999999998    0.5410000000000000 # Re45
-  0.9929999999999997    0.3729000000000001    0.0000000000000000 # Re46
-  0.0090000000000003    0.3725999999999995    0.8325999999999996 # Re47
-  0.0090000000000003    0.3723999999999998    0.6671999999999999 # Re48
-  0.1294000000000003    0.9819999999999998    0.4592999999999999 # Re49
-  0.1285999999999999    0.9909999999999997    0.2933999999999998 # Re50
-  0.1284000000000001    0.0164000000000000    0.1227999999999999 # Re51
-  0.4899999999999997    0.1282000000000001    0.4152999999999997 # Re52
-  0.4867999999999997    0.1281999999999997    0.2504000000000000 # Re53
-  0.4890000000000000    0.1276999999999999    0.0843999999999999 # Re54
-  0.3718000000000000    0.4889999999999998    0.3760999999999997 # Re55
-  0.3721999999999999    0.5059999999999997    0.2072999999999999 # Re56
-  0.3721999999999999    0.5110000000000000    0.0409999999999998 # Re57
-  0.0070000000000003    0.3728999999999998    0.4999999999999998 # Re58
-  0.9909999999999998    0.3725999999999998    0.3325999999999998 # Re59
-  0.9909999999999998    0.3724000000000000    0.1672000000000000 # Re60
-  0.8705999999999997    0.0179999999999999    0.4592999999999999 # Re61
-  0.8713999999999997    0.0090000000000001    0.2933999999999998 # Re62
-  0.8715999999999998    0.9835999999999998    0.1227999999999999 # Re63
-  0.5100000000000003    0.8718000000000000    0.4152999999999997 # Re64
-  0.5131999999999998    0.8717999999999997    0.2503999999999998 # Re65
-  0.5110000000000000    0.8722999999999995    0.0843999999999999 # Re66
-  0.6282000000000001    0.5109999999999998    0.3760999999999997 # Re67
-  0.6278000000000001    0.4939999999999996    0.2072999999999999 # Re68
-  0.6278000000000001    0.4890000000000000    0.0409999999999998 # Re69
-  0.9929999999999997    0.6270999999999997    0.4999999999999998 # Re70
-  0.0090000000000003    0.6273999999999998    0.3325999999999998 # Re71
-  0.0090000000000003    0.6275999999999997    0.1672000000000000 # Re72
-  0.0180000000000001    0.1294000000000000    0.5406999999999997 # Re73
-  0.0090000000000003    0.1286000000000000    0.7065999999999998 # Re74
-  0.9835999999999999    0.1283999999999996    0.8771999999999999 # Re75
-  0.8717999999999998    0.4899999999999999    0.5846999999999998 # Re76
-  0.8718000000000002    0.4867999999999998    0.7495999999999997 # Re77
-  0.8722999999999999    0.4889999999999995    0.9155999999999997 # Re78
-  0.5110000000000000    0.3717999999999996    0.6238999999999998 # Re79
-  0.4939999999999997    0.3721999999999995    0.7926999999999998 # Re80
-  0.4890000000000000    0.3721999999999994    0.9589999999999997 # Re81
-  0.6270999999999999    0.0070000000000000    0.4999999999999998 # Re82
-  0.6274000000000001    0.9910000000000000    0.6673999999999997 # Re83
-  0.6275999999999998    0.9909999999999999    0.8327999999999995 # Re84
-  0.9820000000000000    0.8705999999999995    0.5406999999999995 # Re85
-  0.9910000000000003    0.8713999999999994    0.7065999999999998 # Re86
-  0.0164000000000001    0.8715999999999994    0.8771999999999999 # Re87
-  0.1282000000000003    0.5100000000000000    0.5846999999999998 # Re88
-  0.1282000000000003    0.5132000000000001    0.7495999999999997 # Re89
-  0.1277000000000000    0.5109999999999996    0.9155999999999997 # Re90
-  0.4890000000000000    0.6281999999999998    0.6239000000000000 # Re91
-  0.5059999999999998    0.6277999999999997    0.7926999999999998 # Re92
-  0.5110000000000000    0.6277999999999997    0.9589999999999997 # Re93
-  0.3729000000000001    0.9929999999999994    0.4999999999999998 # Re94
-  0.3725999999999999    0.0090000000000000    0.6673999999999997 # Re95
-  0.3724000000000001    0.0089999999999999    0.8327999999999995 # Re96
-  0.5002000000000000    0.1844000000000001    0.4992999999999998 # B1
-  0.3161000000000003    0.9987999999999995    0.9176999999999996 # B2
-  0.3161999999999997    0.0010000000000002    0.0838000000000001 # B3
-  0.9995000000000002    0.1849999999999999    0.2927999999999999 # B4
-  0.3152999999999998    0.5005999999999999    0.2901999999999999 # B5
-  0.4987999999999997    0.1834999999999996    0.6653000000000000 # B6
-  0.5018000000000000    0.1833999999999999    0.3329999999999999 # B7
-  0.3156999999999998    0.4982999999999999    0.1241000000000001 # B8
-  0.0016999999999999    0.1845000000000001    0.1268000000000001 # B9
-  0.3172999999999999    0.0015999999999999    0.2509000000000000 # B10
-  0.3161000000000003    0.5013000000000000    0.4529999999999998 # B11
-  0.9987999999999999    0.1838999999999997    0.4593999999999999 # B12
-  0.1843999999999998    0.4997999999999997    0.5006999999999997 # B13
-  0.9987999999999999    0.6838999999999997    0.0823000000000001 # B14
-  0.0010000000000003    0.6837999999999995    0.9161999999999998 # B15
-  0.1850000000000001    0.0005000000000000    0.7071999999999999 # B16
-  0.5006000000000000    0.6846999999999999    0.7097999999999999 # B17
-  0.1834999999999999    0.5011999999999995    0.3346999999999999 # B18
-  0.1834000000000001    0.4981999999999997    0.6669999999999999 # B19
-  0.4983000000000000    0.6842999999999998    0.8758999999999997 # B20
-  0.1845000000000002    0.9982999999999999    0.8731999999999996 # B21
-  0.0016000000000000    0.6826999999999994    0.7490999999999995 # B22
-  0.5013000000000002    0.6839000000000000    0.5469999999999999 # B23
-  0.1839000000000000    0.0011999999999997    0.5405999999999997 # B24
-  0.4998000000000000    0.8155999999999999    0.4992999999999998 # B25
-  0.6839000000000002    0.0011999999999995    0.9176999999999996 # B26
-  0.6838000000000000    0.9989999999999997    0.0838000000000001 # B27
-  0.0004999999999999    0.8149999999999999    0.2927999999999999 # B28
-  0.6847000000000002    0.4993999999999998    0.2901999999999999 # B29
-  0.5012000000000002    0.8164999999999997    0.6653000000000000 # B30
-  0.4982000000000000    0.8165999999999997    0.3329999999999999 # B31
-  0.6842999999999997    0.5017000000000000    0.1240999999999997 # B32
-  0.9982999999999996    0.8154999999999996    0.1268000000000001 # B33
-  0.6826999999999998    0.9983999999999994    0.2509000000000000 # B34
-  0.6838999999999997    0.4986999999999996    0.4529999999999998 # B35
-  0.0012000000000000    0.8160999999999999    0.4593999999999999 # B36
-  0.8155999999999995    0.5001999999999998    0.5006999999999997 # B37
-  0.0012000000000000    0.3160999999999998    0.0823000000000001 # B38
-  0.9989999999999997    0.3161999999999997    0.9161999999999998 # B39
-  0.8150000000000001    0.9994999999999998    0.7071999999999999 # B40
-  0.4994000000000000    0.3153000000000000    0.7097999999999999 # B41
-  0.8165000000000000    0.4987999999999996    0.3346999999999999 # B42
-  0.8165999999999999    0.5017999999999997    0.6669999999999999 # B43
-  0.5017000000000001    0.3156999999999999    0.8758999999999997 # B44
-  0.8154999999999997    0.0016999999999999    0.8731999999999996 # B45
-  0.9984000000000000    0.3172999999999999    0.7490999999999995 # B46
-  0.4986999999999999    0.3161000000000000    0.5469999999999998 # B47
-  0.8161000000000002    0.9987999999999997    0.5405999999999997 # B48
-  0.1843999999999998    0.5002000000000000    0.0007000000000002 # B49
-  0.9987999999999999    0.3161000000000000    0.5822999999999998 # B50
-  0.0010000000000003    0.3161999999999999    0.4161999999999999 # B51
-  0.1850000000000001    0.9995000000000001    0.2072000000000000 # B52
-  0.5006000000000000    0.3152999999999997    0.2097999999999999 # B53
-  0.1834999999999999    0.4987999999999998    0.8346999999999997 # B54
-  0.1834000000000001    0.5017999999999999    0.1670000000000001 # B55
-  0.4983000000000000    0.3156999999999996    0.3758999999999998 # B56
-  0.1845000000000002    0.0017000000000002    0.3732000000000000 # B57
-  0.0016000000000000    0.3172999999999997    0.2490999999999998 # B58
-  0.5012999999999996    0.3160999999999998    0.0470000000000002 # B59
-  0.1839000000000000    0.9987999999999999    0.0405999999999999 # B60
-  0.8155999999999995    0.4998000000000000    0.0007000000000000 # B61
-  0.0012000000000000    0.6838999999999998    0.5822999999999998 # B62
-  0.9989999999999997    0.6837999999999997    0.4161999999999999 # B63
-  0.8150000000000001    0.0004999999999998    0.2072000000000000 # B64
-  0.4994000000000000    0.6847000000000001    0.2097999999999999 # B65
-  0.8165000000000000    0.5011999999999998    0.8346999999999997 # B66
-  0.8165999999999999    0.4981999999999999    0.1670000000000001 # B67
-  0.5017000000000001    0.6843000000000000    0.3758999999999998 # B68
-  0.8154999999999997    0.9983000000000001    0.3732000000000000 # B69
-  0.9983999999999995    0.6826999999999996    0.2490999999999998 # B70
-  0.4986999999999999    0.6838999999999997    0.0470000000000000 # B71
-  0.8161000000000002    0.0012000000000000    0.0405999999999999 # B72
-  0.4998000000000000    0.1843999999999998    0.9992999999999997 # B73
-  0.6839000000000002    0.9987999999999997    0.4176999999999999 # B74
-  0.6838000000000000    0.0010000000000000    0.5837999999999999 # B75
-  0.0004999999999999    0.1849999999999997    0.7927999999999995 # B76
-  0.6847000000000002    0.5005999999999996    0.7901999999999996 # B77
-  0.5011999999999998    0.1834999999999999    0.1652999999999999 # B78
-  0.4982000000000000    0.1833999999999997    0.8329999999999997 # B79
-  0.6843000000000002    0.4982999999999996    0.6241000000000000 # B80
-  0.9983000000000003    0.1844999999999999    0.6267999999999998 # B81
-  0.6826999999999998    0.0015999999999996    0.7508999999999996 # B82
-  0.6839000000000002    0.5012999999999997    0.9529999999999997 # B83
-  0.0012000000000000    0.1839000000000000    0.9593999999999997 # B84
-  0.5002000000000000    0.8155999999999995    0.9992999999999997 # B85
-  0.3160999999999998    0.0011999999999998    0.4176999999999999 # B86
-  0.3162000000000001    0.9989999999999993    0.5837999999999999 # B87
-  0.9995000000000002    0.8149999999999996    0.7927999999999998 # B88
-  0.3153000000000003    0.4993999999999996    0.7901999999999996 # B89
-  0.4987999999999997    0.8164999999999999    0.1652999999999999 # B90
-  0.5018000000000000    0.8165999999999994    0.8329999999999997 # B91
-  0.3156999999999998    0.5016999999999998    0.6240999999999997 # B92
-  0.0017000000000004    0.8154999999999993    0.6267999999999998 # B93
-  0.3173000000000003    0.9983999999999996    0.7508999999999998 # B94
-  0.3161000000000003    0.4986999999999994    0.9529999999999998 # B95
-  0.9987999999999999    0.8160999999999997    0.9593999999999999 # B96
diff --git a/test/functional/python/data/tetragonal/POSCAR-117 b/test/functional/python/data/tetragonal/POSCAR-117
deleted file mode 100644
index 3a3530818..000000000
--- a/test/functional/python/data/tetragonal/POSCAR-117
+++ /dev/null
@@ -1,47 +0,0 @@
-$cell vectors
-1.0
- 10.9299948569784409    0.0000000000000000    0.0000000000000000
-  0.0000000000000000   10.9299948569784409    0.0000000000000000
-  0.0000000000000000    0.0000000000000000    5.6199973555552463
- 16 24
-Direct
-  0.1362000000000000    0.1138000000000002    0.2500000000000003 # Bi1
-  0.6362000000000003    0.6137999999999999    0.2500000000000003 # Bi2
-  0.1138000000000002    0.8638000000000001    0.7499999999999999 # Bi3
-  0.6137999999999999    0.3638000000000003    0.7499999999999999 # Bi4
-  0.8638000000000001    0.8862000000000003    0.2500000000000003 # Bi5
-  0.3638000000000003    0.3862000000000000    0.2500000000000003 # Bi6
-  0.8862000000000003    0.1362000000000000    0.7499999999999999 # Bi7
-  0.3862000000000000    0.6362000000000003    0.7499999999999999 # Bi8
-  0.1362000000000000    0.3862000000000000    0.7499999999999999 # Bi9
-  0.6362000000000003    0.8862000000000003    0.7499999999999999 # Bi10
-  0.8638000000000001    0.6137999999999999    0.7499999999999999 # Bi11
-  0.3638000000000003    0.1138000000000002    0.7499999999999999 # Bi12
-  0.8862000000000003    0.3637999999999998    0.2500000000000003 # Bi13
-  0.3862000000000000    0.8638000000000001    0.2500000000000003 # Bi14
-  0.1138000000000002    0.6362000000000003    0.2500000000000003 # Bi15
-  0.6137999999999999    0.1362000000000000    0.2500000000000003 # Bi16
-  0.0224000000000002    0.2500000000000001    0.0000000000000000 # O1
-  0.0224000000000002    0.2500000000000001    0.4999999999999996 # O2
-  0.2500000000000001    0.2500000000000001    0.0000000000000000 # O3
-  0.0000000000000000    0.0000000000000000    0.4999999999999996 # O4
-  0.5224000000000001    0.7499999999999999    0.0000000000000000 # O5
-  0.5224000000000001    0.7499999999999999    0.4999999999999996 # O6
-  0.7499999999999999    0.7499999999999999    0.0000000000000000 # O7
-  0.5000000000000002    0.5000000000000002    0.4999999999999996 # O8
-  0.2500000000000001    0.9776000000000004    0.0000000000000000 # O9
-  0.2500000000000001    0.9776000000000004    0.4999999999999996 # O10
-  0.2500000000000001    0.7499999999999999    0.0000000000000000 # O11
-  0.7499999999999999    0.4776000000000001    0.0000000000000000 # O12
-  0.7499999999999999    0.4776000000000001    0.4999999999999996 # O13
-  0.7499999999999999    0.2500000000000001    0.0000000000000000 # O14
-  0.9776000000000004    0.7499999999999999    0.0000000000000000 # O15
-  0.9776000000000004    0.7499999999999999    0.4999999999999996 # O16
-  0.4776000000000001    0.2500000000000001    0.0000000000000000 # O17
-  0.4776000000000001    0.2500000000000001    0.4999999999999996 # O18
-  0.7499999999999999    0.0223999999999998    0.0000000000000000 # O19
-  0.7499999999999999    0.0224000000000002    0.4999999999999996 # O20
-  0.2500000000000001    0.5224000000000001    0.0000000000000000 # O21
-  0.2500000000000001    0.5224000000000001    0.4999999999999996 # O22
-  0.0000000000000000    0.5000000000000002    0.4999999999999996 # O23
-  0.5000000000000002    0.0000000000000000    0.4999999999999996 # O24
diff --git a/test/functional/python/data/tetragonal/POSCAR-117-2 b/test/functional/python/data/tetragonal/POSCAR-117-2
deleted file mode 100644
index b7b072e14..000000000
--- a/test/functional/python/data/tetragonal/POSCAR-117-2
+++ /dev/null
@@ -1,43 +0,0 @@
-$cell vectors
-1.0
-  5.7099973132064861    0.0000000000000000    0.0000000000000000
-  0.0000000000000000    5.7099973132064861    0.0000000000000000
-  0.0000000000000000    0.0000000000000000   16.4579922558235303
- 8 4 24
-Direct
-  0.0000000000000000    0.5000000000000003    0.1620000000000000 # Sr1
-  0.0000000000000000    0.0000000000000000    0.3370000000000002 # Sr2
-  0.5000000000000003    0.0000000000000000    0.8379999999999997 # Sr3
-  0.0000000000000000    0.0000000000000000    0.6629999999999999 # Sr4
-  0.0000000000000000    0.5000000000000003    0.8379999999999997 # Sr5
-  0.5000000000000003    0.5000000000000003    0.6629999999999999 # Sr6
-  0.5000000000000003    0.0000000000000000    0.1620000000000000 # Sr7
-  0.5000000000000003    0.5000000000000003    0.3370000000000002 # Sr8
-  0.0000000000000000    0.0000000000000000    0.0000000000000000 # Cu1
-  0.0000000000000000    0.5000000000000003    0.5000000000000000 # Cu2
-  0.5000000000000003    0.0000000000000000    0.5000000000000000 # Cu3
-  0.5000000000000003    0.5000000000000003    0.0000000000000000 # Cu4
-  0.3570000000000003    0.3230000000000004    0.0749999999999999 # F1
-  0.2350000000000002    0.2589999999999997    0.2510000000000000 # F2
-  0.3230000000000004    0.1419999999999998    0.4220000000000000 # F3
-  0.3230000000000004    0.6429999999999997   -0.0749999999999999 # F4
-  0.2590000000000006    0.7650000000000007    0.7490000000000002 # F5
-  0.1419999999999998    0.6770000000000004    0.5780000000000001 # F6
-  0.6430000000000006    0.6770000000000004    0.0749999999999999 # F7
-  0.7649999999999996    0.7410000000000003    0.2510000000000000 # F8
-  0.6770000000000004   -0.1419999999999998    0.4220000000000000 # F9
-  0.6770000000000004    0.3570000000000003   -0.0749999999999999 # F10
-  0.7410000000000003    0.2350000000000002    0.7490000000000002 # F11
- -0.1419999999999998    0.3230000000000004    0.5780000000000001 # F12
- -0.1770000000000000   -0.1430000000000002   -0.0749999999999999 # F13
-  0.7590000000000000    0.7350000000000007    0.7490000000000002 # F14
-  0.6420000000000002   -0.1770000000000000    0.5780000000000001 # F15
-  0.1770000000000000    0.1430000000000002   -0.0749999999999999 # F16
-  0.2409999999999998    0.2650000000000002    0.7490000000000002 # F17
-  0.3579999999999997    0.1770000000000000    0.5780000000000001 # F18
-  0.1430000000000002   -0.1770000000000000    0.0749999999999999 # F19
-  0.2650000000000002    0.7590000000000000    0.2510000000000000 # F20
-  0.1770000000000000    0.6420000000000002    0.4220000000000000 # F21
- -0.1430000000000002    0.1770000000000000    0.0749999999999999 # F22
-  0.7349999999999997    0.2409999999999998    0.2510000000000000 # F23
- -0.1770000000000000    0.3580000000000007    0.4220000000000000 # F24
diff --git a/test/functional/python/data/tetragonal/POSCAR-118 b/test/functional/python/data/tetragonal/POSCAR-118
deleted file mode 100644
index 14e683c3c..000000000
--- a/test/functional/python/data/tetragonal/POSCAR-118
+++ /dev/null
@@ -1,13 +0,0 @@
-$cell vectors
-1.0
-  6.5959968963064783    0.0000000000000000    0.0000000000000000
-  0.0000000000000000    6.5959968963064783    0.0000000000000000
-  0.0000000000000000    0.0000000000000000    5.1646975697929172
- 2 4
-Direct
-  0.0000000000000000    0.0000000000000000    0.0000000000000000 # Zn1
-  0.5000000000000000    0.5000000000000000    0.4999999999999996 # Zn2
-  0.3400000000000003    0.1599999999999998    0.2499999999999998 # Sb1
-  0.1599999999999998    0.6599999999999999    0.7499999999999992 # Sb2
-  0.6599999999999999    0.8400000000000003    0.2499999999999998 # Sb3
-  0.8400000000000003    0.3400000000000003    0.7499999999999992 # Sb4
diff --git a/test/functional/python/data/tetragonal/POSCAR-118-2 b/test/functional/python/data/tetragonal/POSCAR-118-2
deleted file mode 100644
index a8eb3a53d..000000000
--- a/test/functional/python/data/tetragonal/POSCAR-118-2
+++ /dev/null
@@ -1,33 +0,0 @@
-$cell vectors
-1.0
-  7.8229963189517262    0.0000000000000000    0.0000000000000000
-  0.0000000000000000    7.8229963189517262    0.0000000000000000
-  0.0000000000000000    0.0000000000000000    9.0529957401853434
- 6 4 16
-Direct
-  0.0000000000000000    0.0000000000000000    0.5000000000000003 # Zn1
-  0.0000000000000000    0.5000000000000000    0.9809000000000005 # Zn2
-  0.5000000000000000    1.0000000000000000    0.0191000000000003 # Zn3
-  0.5000000000000000    0.5000000000000000    0.0000000000000000 # Zn4
-  0.0000000000000000    0.5000000000000000    0.5191000000000000 # Zn5
-  0.5000000000000000    0.0000000000000000    0.4809000000000000 # Zn6
-  0.2553000000000000    0.7553000000000000    0.2500000000000002 # P1
-  0.7553000000000000    0.7447000000000001    0.7500000000000006 # P2
-  0.7447000000000001    0.2447000000000001    0.2500000000000002 # P3
-  0.2447000000000001    0.2553000000000000    0.7500000000000006 # P4
-  0.7660000000000002    0.0323999999999997    0.1259000000000001 # S1
-  0.7528999999999998    0.4784000000000002    0.1384000000000000 # S2
-  0.0323999999999997    0.2339999999999998    0.8741000000000007 # S3
-  0.4784000000000002    0.2471000000000003    0.8616000000000001 # S4
-  0.2339999999999998    0.9675999999999998    0.1259000000000001 # S5
-  0.2471000000000003    0.5215999999999998    0.1384000000000000 # S6
-  0.9676000000000003    0.7660000000000002    0.8741000000000007 # S7
-  0.5215999999999998    0.7529000000000005    0.8616000000000001 # S8
-  0.5323999999999998    0.2660000000000003    0.3741000000000003 # S9
-  0.9783999999999997    0.2528999999999998    0.3616000000000004 # S10
-  0.4676000000000003    0.7339999999999999    0.3741000000000003 # S11
-  0.0215999999999998    0.7470999999999997    0.3616000000000004 # S12
-  0.7339999999999999    0.5324000000000004    0.6259000000000005 # S13
-  0.7471000000000002    0.9784000000000003    0.6384000000000003 # S14
-  0.2660000000000003    0.4676000000000003    0.6259000000000005 # S15
-  0.2528999999999998    0.0215999999999998    0.6384000000000003 # S16
diff --git a/test/functional/python/data/tetragonal/POSCAR-119 b/test/functional/python/data/tetragonal/POSCAR-119
deleted file mode 100644
index b1fe83418..000000000
--- a/test/functional/python/data/tetragonal/POSCAR-119
+++ /dev/null
@@ -1,31 +0,0 @@
-$cell vectors
-1.0
-  6.2679970506441780    0.0000000000000000    0.0000000000000000
-  0.0000000000000000    6.2679970506441780    0.0000000000000000
-  0.0000000000000000    0.0000000000000000   14.7819930444515428
- 6 18
-Direct
-  0.0000000000000000    0.0000000000000000    0.3755999999999999 # K1
-  0.0000000000000000    0.5000000000000003    0.7500000000000001 # K2
-  0.5000000000000003    0.5000000000000003    0.8755999999999996 # K3
-  0.5000000000000003    0.0000000000000000    0.2499999999999999 # K4
-  0.0000000000000000    0.0000000000000000    0.6243999999999997 # K5
-  0.5000000000000003    0.5000000000000003    0.1243999999999999 # K6
-  0.1943000000000003    0.0000000000000000    0.8574000000000001 # Ga1
-  0.2932999999999998    0.0000000000000000    0.0282999999999998 # Ga2
-  0.0000000000000000    0.5000000000000003    0.2499999999999999 # Ga3
-  0.6942999999999998    0.5000000000000003    0.3573999999999999 # Ga4
-  0.7933000000000002    0.5000000000000003    0.5283000000000001 # Ga5
-  0.5000000000000003    0.0000000000000000    0.7500000000000001 # Ga6
-  0.0000000000000000    0.8056999999999996    0.1425999999999999 # Ga7
-  0.0000000000000000    0.7067000000000002    0.9716999999999999 # Ga8
-  0.5000000000000003    0.3057000000000000    0.6425999999999998 # Ga9
-  0.5000000000000003    0.2066999999999997    0.4716999999999996 # Ga10
-  0.8057000000000004    0.0000000000000000    0.8574000000000001 # Ga11
-  0.7067000000000002    0.0000000000000000    0.0282999999999998 # Ga12
-  0.3057000000000000    0.5000000000000003    0.3573999999999999 # Ga13
-  0.2066999999999997    0.5000000000000003    0.5283000000000001 # Ga14
-  0.0000000000000000    0.1943000000000003    0.1425999999999999 # Ga15
-  0.0000000000000000    0.2933000000000007    0.9716999999999999 # Ga16
-  0.5000000000000003    0.6942999999999998    0.6425999999999998 # Ga17
-  0.5000000000000003    0.7933000000000002    0.4716999999999996 # Ga18
diff --git a/test/functional/python/data/tetragonal/POSCAR-119-2 b/test/functional/python/data/tetragonal/POSCAR-119-2
deleted file mode 100644
index 8e2dc6bcd..000000000
--- a/test/functional/python/data/tetragonal/POSCAR-119-2
+++ /dev/null
@@ -1,15 +0,0 @@
-$cell vectors
-1.0
-  3.9199981554762582    0.0000000000000000    0.0000000000000000
-  0.0000000000000000    3.9199981554762582    0.0000000000000000
-  0.0000000000000000    0.0000000000000000   15.2199928383542424
- 2 2 4
-Direct
-  0.0000000000000000    0.5000000000000000    0.2499999999999999 # Ag1
-  0.5000000000000000    0.0000000000000000    0.7500000000000001 # Ag2
-  0.0000000000000000    0.0000000000000000    0.0000000000000000 # Tl1
-  0.5000000000000000    0.5000000000000000    0.5000000000000002 # Tl2
-  0.0000000000000000    0.0000000000000000    0.3690000000000002 # Te1
-  0.5000000000000000    0.5000000000000000    0.1310000000000001 # Te2
-  0.5000000000000000    0.5000000000000000    0.8690000000000003 # Te3
-  0.0000000000000000    0.0000000000000000    0.6310000000000002 # Te4
diff --git a/test/functional/python/data/tetragonal/POSCAR-120 b/test/functional/python/data/tetragonal/POSCAR-120
deleted file mode 100644
index 348b1a8b0..000000000
--- a/test/functional/python/data/tetragonal/POSCAR-120
+++ /dev/null
@@ -1,63 +0,0 @@
-$cell vectors
-1.0
-  8.4669960159228221    0.0000000000000000    0.0000000000000000
-  0.0000000000000000    8.4669960159228221    0.0000000000000000
-  0.0000000000000000    0.0000000000000000   12.7449940029451287
- 8 4 4 40
-Direct
-  0.2530000000000001    0.7530000000000001    0.0000000000000000 # Xe1
-  0.7530000000000001    0.2530000000000001    0.5000000000000000 # Xe2
-  0.7530000000000001    0.7470000000000004    0.0000000000000000 # Xe3
-  0.2530000000000001    0.2469999999999999    0.5000000000000000 # Xe4
-  0.7470000000000004    0.2469999999999999    0.0000000000000000 # Xe5
-  0.2469999999999999    0.7470000000000004    0.5000000000000000 # Xe6
-  0.2469999999999999    0.2530000000000001    0.0000000000000000 # Xe7
-  0.7470000000000004    0.7530000000000001    0.5000000000000000 # Xe8
-  0.5000000000000000    0.5000000000000000    0.2499999999999998 # Ag1
-  0.0000000000000000    0.0000000000000000    0.7499999999999998 # Ag2
-  0.5000000000000000    0.5000000000000000    0.7499999999999998 # Ag3
-  0.0000000000000000    0.0000000000000000    0.2499999999999998 # Ag4
-  0.0000000000000000    0.5000000000000000    0.2499999999999998 # P1
-  0.5000000000000000    0.0000000000000000    0.7499999999999998 # P2
-  0.5000000000000000    0.0000000000000000    0.2499999999999998 # P3
-  1.0000000000000000    0.5000000000000000    0.7499999999999998 # P4
-  0.0000000000000000    0.5000000000000000    0.3750999999999997 # F1
-  0.0788999999999999    0.6717000000000000    0.2490000000000002 # F2
-  0.1120000000000002   -0.1240000000000000    0.5974000000000000 # F3
-  0.5000000000000000    0.0000000000000000    0.8750999999999998 # F4
-  0.5788999999999999    0.1716999999999999    0.7489999999999998 # F5
-  0.6120000000000002    0.3759999999999999    0.0974000000000001 # F6
-  0.5000000000000000    0.0000000000000000    0.6248999999999999 # F7
-  0.6717000000000005   -0.0788999999999999    0.7510000000000000 # F8
- -0.1240000000000000   -0.1120000000000002    0.4026000000000000 # F9
-  0.0000000000000000    0.5000000000000000    0.1248999999999999 # F10
-  0.1716999999999999    0.4211000000000001    0.2509999999999998 # F11
-  0.3759999999999999    0.3880000000000005    0.9026000000000000 # F12
- -0.0788999999999999    0.3283000000000001    0.2490000000000002 # F13
- -0.1120000000000002    0.1240000000000000    0.5974000000000000 # F14
-  0.4211000000000001   -0.1716999999999999    0.7489999999999998 # F15
-  0.3880000000000005    0.6240000000000000    0.0974000000000001 # F16
-  0.3283000000000001    0.0788999999999999    0.7510000000000000 # F17
-  0.1240000000000000    0.1120000000000002    0.4026000000000000 # F18
- -0.1716999999999999    0.5788999999999999    0.2509999999999998 # F19
-  0.6240000000000006    0.6120000000000002    0.9026000000000000 # F20
-  0.5000000000000000    0.0000000000000000    0.1248999999999999 # F21
-  0.6717000000000000    0.0788999999999999    0.2509999999999998 # F22
- -0.1240000000000000    0.1120000000000002    0.9026000000000000 # F23
-  1.0000000000000000    0.5000000000000000    0.6248999999999999 # F24
-  1.1717000000000004    0.5788999999999999    0.7510000000000000 # F25
-  0.3759999999999999    0.6120000000000002    0.4026000000000000 # F26
-  0.3283000000000001   -0.0788999999999999    0.2509999999999998 # F27
-  0.1240000000000000   -0.1120000000000002    0.9026000000000000 # F28
-  0.8283000000000007    0.4211000000000001    0.7510000000000000 # F29
-  0.6240000000000000    0.3880000000000005    0.4026000000000000 # F30
-  1.0000000000000000    0.5000000000000000    0.8750999999999998 # F31
-  0.9211000000000007    0.6717000000000005    0.7489999999999998 # F32
- -0.1120000000000002   -0.1240000000000000    0.0974000000000001 # F33
-  0.5000000000000000    0.0000000000000000    0.3750999999999997 # F34
-  0.4211000000000001    0.1716999999999999    0.2490000000000002 # F35
-  0.3880000000000005    0.3759999999999999    0.5974000000000000 # F36
-  1.0789000000000006    0.3283000000000001    0.7489999999999998 # F37
-  0.1120000000000002    0.1240000000000000    0.0974000000000001 # F38
-  0.5788999999999999   -0.1716999999999999    0.2490000000000002 # F39
-  0.6120000000000002    0.6240000000000006    0.5974000000000000 # F40
diff --git a/test/functional/python/data/tetragonal/POSCAR-120-2 b/test/functional/python/data/tetragonal/POSCAR-120-2
deleted file mode 100644
index f3682008c..000000000
--- a/test/functional/python/data/tetragonal/POSCAR-120-2
+++ /dev/null
@@ -1,127 +0,0 @@
-$cell vectors
-1.0
- 12.4475941428842525    0.0000000000000000    0.0000000000000000
-  0.0000000000000000   12.4475941428842525    0.0000000000000000
-  0.0000000000000000    0.0000000000000000   12.9276939169771463
- 20 20 80
-Direct
-  0.0000000000000000    0.0000000000000000    0.2500000000000001 # Cs1
-  0.3499000000000000    0.8282000000000002    0.6815999999999999 # Cs2
-  0.4999999999999998    0.4999999999999998    0.7499999999999999 # Cs3
-  0.8498999999999999    0.3282000000000000    0.1816000000000001 # Cs4
-  0.0000000000000000    0.0000000000000000    0.7499999999999999 # Cs5
-  0.8281999999999998    0.6501000000000000    0.3184000000000001 # Cs6
-  0.4999999999999998    0.4999999999999998    0.2500000000000001 # Cs7
-  0.3282000000000000    0.1501000000000002    0.8183999999999999 # Cs8
-  0.6501000000000000    0.1718000000000003    0.6815999999999999 # Cs9
-  0.1501000000000002    0.6718000000000001    0.1816000000000001 # Cs10
-  0.1718000000000003    0.3499000000000000    0.3184000000000001 # Cs11
-  0.6718000000000001    0.8498999999999999    0.8183999999999999 # Cs12
-  0.8281999999999998    0.3499000000000000    0.8183999999999999 # Cs13
-  0.3282000000000000    0.8498999999999999    0.3184000000000001 # Cs14
-  0.1717999999999998    0.6501000000000000    0.8183999999999999 # Cs15
-  0.6717999999999996    0.1500999999999998    0.3184000000000001 # Cs16
-  0.6501000000000000    0.8281999999999998    0.1816000000000001 # Cs17
-  0.1500999999999998    0.3282000000000000    0.6815999999999999 # Cs18
-  0.3499000000000000    0.1717999999999998    0.1816000000000001 # Cs19
-  0.8498999999999999    0.6718000000000001    0.6815999999999999 # Cs20
-  0.4999999999999998    0.0000000000000000    0.0000000000000000 # Co1
-  0.7917999999999996    0.0725000000000001    0.9832999999999998 # Co2
-  0.0000000000000000    0.4999999999999998    0.4999999999999998 # Co3
-  0.2917999999999998    0.5724999999999999    0.4832999999999996 # Co4
-  0.0000000000000000    0.4999999999999998    0.9999999999999997 # Co5
-  0.0725000000000001    0.2082000000000001    0.0166999999999998 # Co6
-  0.5000000000000002    0.0000000000000000    0.4999999999999998 # Co7
-  0.5724999999999999    0.7081999999999999    0.5167000000000000 # Co8
-  0.2082000000000001    0.9275000000000001    0.9832999999999998 # Co9
-  0.7081999999999999    0.4275000000000002    0.4832999999999996 # Co10
-  0.9275000000000001    0.7918000000000001    0.0166999999999998 # Co11
-  0.4275000000000002    0.2917999999999998    0.5167000000000000 # Co12
-  0.0725000000000001    0.7918000000000001    0.5167000000000000 # Co13
-  0.5724999999999999    0.2917999999999998    0.0167000000000002 # Co14
-  0.9275000000000001    0.2082000000000001    0.5167000000000000 # Co15
-  0.4275000000000002    0.7081999999999999    0.0167000000000002 # Co16
-  0.2082000000000001    0.0725000000000001    0.4833000000000000 # Co17
-  0.7081999999999999    0.5724999999999999    0.9832999999999998 # Co18
-  0.7918000000000001    0.9275000000000001    0.4832999999999996 # Co19
-  0.2917999999999998    0.4275000000000002    0.9832999999999998 # Co20
-  0.3421000000000001    0.9998999999999999    0.9946999999999997 # F1
-  0.1397000000000000    0.0661000000000003    0.9842999999999998 # F2
-  0.0754999999999999    0.2071999999999999    0.1408999999999999 # F3
-  0.9192999999999999    0.7909000000000002    0.8615999999999997 # F4
-  0.2196000000000001    0.7195999999999999    0.4999999999999998 # F5
-  0.0000000000000000    0.4999999999999998    0.1418999999999999 # F6
-  0.8421000000000000    0.4999000000000000    0.4947000000000000 # F7
-  0.6396999999999998    0.5661000000000000    0.4842999999999999 # F8
-  0.5755000000000001    0.7071999999999999    0.6409000000000001 # F9
-  0.4193000000000000    0.2909000000000003    0.3615999999999999 # F10
-  0.7195999999999999    0.2196000000000001    0.0000000000000000 # F11
-  0.5000000000000002    0.0000000000000000    0.6419000000000001 # F12
-  0.9998999999999999    0.6578999999999999    0.0052999999999998 # F13
-  0.0661000000000003    0.8603000000000001    0.0156999999999999 # F14
-  0.2071999999999999    0.9244999999999999    0.8591000000000000 # F15
-  0.7909000000000002    0.0807000000000002    0.1383999999999999 # F16
-  0.7195999999999999    0.7804000000000000    0.4999999999999998 # F17
-  0.4999999999999998    0.0000000000000000    0.8580999999999998 # F18
-  0.4999000000000000    0.1579000000000001    0.5052999999999996 # F19
-  0.5661000000000000    0.3603000000000003    0.5156999999999997 # F20
-  0.7071999999999999    0.4245000000000000    0.3590999999999999 # F21
-  0.2909000000000003    0.5807000000000000    0.6383999999999997 # F22
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-  0.0000000000000000    0.4999999999999998    0.3580999999999999 # F24
-  0.6578999999999999    0.0001000000000003    0.9946999999999997 # F25
-  0.8602999999999997    0.9339000000000000    0.9842999999999998 # F26
-  0.9244999999999999    0.7927999999999998    0.1408999999999999 # F27
-  0.0807000000000002    0.2091000000000000    0.8615999999999997 # F28
-  0.7804000000000000    0.2804000000000001    0.4999999999999998 # F29
-  0.1579000000000001    0.5001000000000001    0.4947000000000000 # F30
-  0.3603000000000000    0.4339000000000000    0.4842999999999999 # F31
-  0.4245000000000000    0.2928000000000000    0.6408999999999997 # F32
-  0.5807000000000000    0.7090999999999998    0.3616000000000003 # F33
-  0.2804000000000001    0.7804000000000000    0.0000000000000000 # F34
-  0.0000999999999999    0.3421000000000001    0.0052999999999998 # F35
-  0.9339000000000000    0.1397000000000000    0.0156999999999999 # F36
-  0.7927999999999998    0.0755000000000003    0.8591000000000000 # F37
-  0.2091000000000000    0.9192999999999999    0.1383999999999999 # F38
-  0.2804000000000001    0.2196000000000001    0.4999999999999998 # F39
-  0.5001000000000001    0.8421000000000000    0.5053000000000001 # F40
-  0.4339000000000000    0.6396999999999998    0.5157000000000002 # F41
-  0.2928000000000000    0.5755000000000001    0.3590999999999999 # F42
-  0.7090999999999998    0.4193000000000000    0.6383999999999997 # F43
-  0.7804000000000000    0.7195999999999999    0.0000000000000000 # F44
-  0.9998999999999999    0.3421000000000001    0.5053000000000001 # F45
-  0.0661000000000003    0.1397000000000000    0.5157000000000002 # F46
-  0.2071999999999999    0.0754999999999999    0.3590999999999999 # F47
-  0.7909000000000002    0.9192999999999999    0.6383999999999997 # F48
-  0.5000000000000002    0.0000000000000000    0.3580999999999999 # F49
-  0.4999000000000000    0.8421000000000000    0.0052999999999998 # F50
-  0.5661000000000000    0.6396999999999998    0.0156999999999999 # F51
-  0.7071999999999999    0.5755000000000001    0.8591000000000000 # F52
-  0.2909000000000003    0.4193000000000000    0.1383999999999999 # F53
-  0.0000000000000000    0.4999999999999998    0.8580999999999998 # F54
-  0.0000999999999999    0.6578999999999999    0.5053000000000001 # F55
-  0.9339000000000000    0.8603000000000001    0.5157000000000002 # F56
-  0.7927999999999998    0.9244999999999999    0.3590999999999999 # F57
-  0.2091000000000000    0.0807000000000002    0.6383999999999997 # F58
-  0.5001000000000001    0.1579000000000001    0.0052999999999998 # F59
-  0.4339000000000000    0.3603000000000000    0.0156999999999999 # F60
-  0.2928000000000000    0.4245000000000000    0.8591000000000000 # F61
-  0.7090999999999998    0.5807000000000000    0.1383999999999999 # F62
-  0.6578999999999999    0.9998999999999999    0.4947000000000000 # F63
-  0.8603000000000001    0.0661000000000003    0.4842999999999999 # F64
-  0.9244999999999999    0.2071999999999999    0.6409000000000001 # F65
-  0.0807000000000002    0.7909000000000002    0.3616000000000003 # F66
-  0.0000000000000000    0.4999999999999998    0.6419000000000001 # F67
-  0.1579000000000001    0.4999000000000000    0.9947000000000003 # F68
-  0.3603000000000000    0.5661000000000000    0.9843000000000003 # F69
-  0.4245000000000000    0.7071999999999999    0.1408999999999999 # F70
-  0.5807000000000000    0.2909000000000003    0.8615999999999997 # F71
-  0.4999999999999998    0.0000000000000000    0.1418999999999999 # F72
-  0.3420999999999997    0.0000999999999999    0.4947000000000000 # F73
-  0.1397000000000000    0.9339000000000000    0.4842999999999999 # F74
-  0.0754999999999999    0.7927999999999998    0.6409000000000001 # F75
-  0.9192999999999999    0.2091000000000000    0.3616000000000003 # F76
-  0.8421000000000000    0.5001000000000001    0.9947000000000003 # F77
-  0.6396999999999998    0.4339000000000000    0.9843000000000003 # F78
-  0.5755000000000001    0.2928000000000000    0.1408999999999999 # F79
-  0.4193000000000000    0.7090999999999998    0.8615999999999997 # F80
diff --git a/test/functional/python/data/tetragonal/POSCAR-121 b/test/functional/python/data/tetragonal/POSCAR-121
deleted file mode 100644
index a7956817a..000000000
--- a/test/functional/python/data/tetragonal/POSCAR-121
+++ /dev/null
@@ -1,19 +0,0 @@
-$cell vectors
-1.0
-  4.9759976585841450    0.0000000000000000    0.0000000000000000
-  0.0000000000000000    4.9759976585841450    0.0000000000000000
-  0.0000000000000000    0.0000000000000000    6.7459968257252134
- 2 2 8
-Direct
-  0.0000000000000000    0.0000000000000000    0.5000000000000000 # Ag1
-  0.5000000000000000    0.5000000000000000    0.0000000000000000 # Ag2
-  0.0000000000000000    0.0000000000000000    0.0000000000000000 # Cl1
-  0.5000000000000000    0.5000000000000000    0.5000000000000000 # Cl2
-  0.1647000000000002    0.1647000000000002    0.1338999999999998 # O1
-  0.6647000000000003    0.6647000000000003    0.6338999999999998 # O2
-  0.1647000000000002    0.8353000000000000    0.8660999999999995 # O3
-  0.6647000000000003    0.3352999999999999    0.3661000000000003 # O4
-  0.8353000000000000    0.8353000000000000    0.1338999999999998 # O5
-  0.3352999999999999    0.3352999999999999    0.6338999999999998 # O6
-  0.8353000000000000    0.1647000000000002    0.8660999999999995 # O7
-  0.3352999999999999    0.6647000000000003    0.3661000000000003 # O8
diff --git a/test/functional/python/data/tetragonal/POSCAR-121-2 b/test/functional/python/data/tetragonal/POSCAR-121-2
deleted file mode 100644
index 90aed22fa..000000000
--- a/test/functional/python/data/tetragonal/POSCAR-121-2
+++ /dev/null
@@ -1,23 +0,0 @@
-$cell vectors
-1.0
-  5.0469976251756830    0.0000000000000000    0.0000000000000000
-  0.0000000000000000    5.0469976251756830    0.0000000000000000
-  0.0000000000000000    0.0000000000000000    6.4859969480660746
- 4 2 2 8
-Direct
-  0.0000000000000000    0.4999999999999996    0.2499999999999996 # Li1
-  0.4999999999999996    0.0000000000000000    0.7499999999999997 # Li2
-  0.0000000000000000    0.4999999999999996    0.7499999999999997 # Li3
-  0.4999999999999996    0.0000000000000000    0.2499999999999996 # Li4
-  0.0000000000000000    0.0000000000000000    0.5000000000000000 # Ca1
-  0.4999999999999996    0.4999999999999996    0.0000000000000000 # Ca2
-  0.0000000000000000    0.0000000000000000    0.0000000000000000 # Si1
-  0.4999999999999996    0.4999999999999996    0.5000000000000000 # Si2
-  0.1890000000000000    0.1890000000000000    0.1419999999999998 # O1
-  0.6889999999999996    0.6889999999999996    0.6419999999999999 # O2
-  0.1890000000000000   -0.1890000000000000   -0.1419999999999998 # O3
-  0.6889999999999996    0.3109999999999996    0.3580000000000002 # O4
- -0.1890000000000000   -0.1890000000000000    0.1419999999999998 # O5
-  0.3109999999999996    0.3109999999999996    0.6419999999999999 # O6
- -0.1890000000000000    0.1890000000000000   -0.1419999999999998 # O7
-  0.3109999999999996    0.6889999999999996    0.3580000000000002 # O8
diff --git a/test/functional/python/data/tetragonal/POSCAR-122 b/test/functional/python/data/tetragonal/POSCAR-122
deleted file mode 100644
index 7a3b82b71..000000000
--- a/test/functional/python/data/tetragonal/POSCAR-122
+++ /dev/null
@@ -1,91 +0,0 @@
-$cell vectors
-1.0
- 11.4839945962983041    0.0000000000000000    0.0000000000000000
-  0.0000000000000000   11.4839945962983041    0.0000000000000000
-  0.0000000000000000    0.0000000000000000    5.6199973555552463
- 12 48 24
-Direct
-  0.0000000000000000    0.0000000000000000    0.4999999999999996 # Cu1
-  0.0815000000000000    0.2500000000000000    0.1249999999999997 # Cu2
-  0.5000000000000000    0.5000000000000000    0.0000000000000000 # Cu3
-  0.5814999999999999    0.7499999999999999    0.6250000000000002 # Cu4
-  0.2500000000000000    0.9184999999999999    0.8750000000000003 # Cu5
-  0.7499999999999999    0.4184999999999999    0.3749999999999999 # Cu6
-  0.9184999999999999    0.7499999999999999    0.1249999999999997 # Cu7
-  0.4184999999999999    0.2500000000000000    0.6250000000000002 # Cu8
-  0.7499999999999999    0.0815000000000000    0.8750000000000003 # Cu9
-  0.2500000000000000    0.5814999999999999    0.3749999999999999 # Cu10
-  0.0000000000000000    0.5000000000000000    0.7499999999999999 # Cu11
-  0.5000000000000000    0.0000000000000000    0.2500000000000003 # Cu12
-  0.1590000000000001    0.0708000000000001    0.4981000000000001 # O1
-  0.2527999999999999    0.2500000000000000    0.6250000000000002 # O2
-  0.2500000000000000    0.0827000000000001    0.8750000000000003 # O3
-  0.0745000000000001    0.1890000000000001    0.7956000000000001 # O4
-  0.6589999999999997    0.5708000000000001    0.9980999999999997 # O5
-  0.7527999999999999    0.7499999999999999    0.1249999999999997 # O6
-  0.7499999999999999    0.5826999999999996    0.3749999999999999 # O7
-  0.5745000000000001    0.6889999999999999    0.2955999999999995 # O8
-  0.0708000000000001    0.8409999999999996    0.5019000000000000 # O9
-  0.2500000000000000    0.7471999999999996    0.3749999999999999 # O10
-  0.0827000000000001    0.7499999999999999    0.1249999999999997 # O11
-  0.1890000000000001    0.9254999999999999    0.2044000000000001 # O12
-  0.5707999999999996    0.3409999999999999    0.0019000000000004 # O13
-  0.7499999999999999    0.2472000000000001    0.8750000000000003 # O14
-  0.5826999999999996    0.2500000000000000    0.6250000000000002 # O15
-  0.6889999999999999    0.4254999999999999    0.7043999999999997 # O16
-  0.8409999999999996    0.9291999999999999    0.4981000000000001 # O17
-  0.7471999999999996    0.7499999999999999    0.6250000000000002 # O18
-  0.7499999999999999    0.9172999999999999    0.8750000000000003 # O19
-  0.9254999999999999    0.8109999999999999    0.7956000000000001 # O20
-  0.3409999999999999    0.4291999999999998    0.9980999999999997 # O21
-  0.2471999999999996    0.2500000000000000    0.1250000000000006 # O22
-  0.2500000000000000    0.4172999999999999    0.3749999999999999 # O23
-  0.4254999999999999    0.3109999999999999    0.2955999999999995 # O24
-  0.9291999999999999    0.1590000000000001    0.5019000000000000 # O25
-  0.7499999999999999    0.2527999999999999    0.3749999999999999 # O26
-  0.9172999999999999    0.2500000000000000    0.1249999999999997 # O27
-  0.8109999999999999    0.0745000000000001    0.2044000000000001 # O28
-  0.4291999999999998    0.6589999999999997    0.0019000000000004 # O29
-  0.2500000000000000    0.7527999999999999    0.8750000000000003 # O30
-  0.4172999999999999    0.7499999999999999    0.6250000000000002 # O31
-  0.3109999999999999    0.5744999999999996    0.7043999999999997 # O32
-  0.1590000000000001    0.4291999999999998    0.7519000000000001 # O33
-  0.0745000000000001    0.3109999999999999    0.4544000000000004 # O34
-  0.6590000000000000    0.9291999999999999    0.2518999999999997 # O35
-  0.5745000000000001    0.8109999999999999    0.9543999999999998 # O36
-  0.8409999999999996    0.5708000000000001    0.7519000000000001 # O37
-  0.9254999999999999    0.6889999999999999    0.4544000000000004 # O38
-  0.3409999999999999    0.0708000000000001    0.2518999999999997 # O39
-  0.4254999999999999    0.1890000000000001    0.9543999999999998 # O40
-  0.9291999999999999    0.3409999999999999    0.7481000000000003 # O41
-  0.8109999999999999    0.4254999999999999    0.0456000000000002 # O42
-  0.4291999999999998    0.8409999999999996    0.2480999999999998 # O43
-  0.3109999999999999    0.9254999999999999    0.5455999999999998 # O44
-  0.0708000000000001    0.6590000000000000    0.7481000000000003 # O45
-  0.1890000000000001    0.5744999999999996    0.0456000000000002 # O46
-  0.5707999999999996    0.1590000000000001    0.2480999999999998 # O47
-  0.6889999999999999    0.0745000000000001    0.5455999999999998 # O48
-  0.1838000000000001    0.1484000000000000    0.6991999999999996 # B1
-  0.9989999999999999    0.2500000000000000    0.6250000000000002 # B2
-  0.6838000000000000    0.6484000000000000    0.1992000000000001 # B3
-  0.4990000000000000    0.7499999999999999    0.1249999999999997 # B4
-  0.1484000000000000    0.8161999999999998    0.3008000000000005 # B5
-  0.2500000000000000    0.0010000000000000    0.3749999999999999 # B6
-  0.6484000000000000    0.3161999999999999    0.8008000000000000 # B7
-  0.7499999999999999    0.5009999999999999    0.8750000000000003 # B8
-  0.8161999999999998    0.8515999999999999    0.6991999999999996 # B9
-  0.0010000000000000    0.7499999999999999    0.6250000000000002 # B10
-  0.3161999999999999    0.3515999999999999    0.1992000000000001 # B11
-  0.5009999999999999    0.2500000000000000    0.1249999999999997 # B12
-  0.8515999999999999    0.1838000000000001    0.3008000000000005 # B13
-  0.7499999999999999    0.9989999999999999    0.3749999999999999 # B14
-  0.3515999999999999    0.6838000000000000    0.8008000000000000 # B15
-  0.2500000000000000    0.4990000000000000    0.8750000000000003 # B16
-  0.1838000000000001    0.3515999999999999    0.5507999999999998 # B17
-  0.6838000000000000    0.8515999999999999    0.0508000000000002 # B18
-  0.8161999999999998    0.6484000000000000    0.5507999999999998 # B19
-  0.3161999999999999    0.1484000000000000    0.0508000000000002 # B20
-  0.8515999999999999    0.3161999999999999    0.9492000000000000 # B21
-  0.3515999999999999    0.8161999999999998    0.4492000000000003 # B22
-  0.1484000000000000    0.6838000000000000    0.9492000000000000 # B23
-  0.6484000000000000    0.1838000000000001    0.4492000000000003 # B24
diff --git a/test/functional/python/data/tetragonal/POSCAR-122-2 b/test/functional/python/data/tetragonal/POSCAR-122-2
deleted file mode 100644
index 7208d3d07..000000000
--- a/test/functional/python/data/tetragonal/POSCAR-122-2
+++ /dev/null
@@ -1,135 +0,0 @@
-$cell vectors
-1.0
- 14.9329929733997311    0.0000000000000000    0.0000000000000000
-  0.0000000000000000   14.9329929733997311    0.0000000000000000
-  0.0000000000000000    0.0000000000000000   15.5469926844870852
- 16 16 16 80
-Direct
-  0.2590000000000001    0.3286000000000000    0.1391000000000000 # S1
-  0.7590000000000001    0.8286000000000003    0.6391000000000000 # S2
-  0.3286000000000003    0.7410000000000002    0.8609000000000001 # S3
-  0.8286000000000003    0.2409999999999999    0.3609000000000000 # S4
-  0.7410000000000002    0.6714000000000001    0.1391000000000000 # S5
-  0.2409999999999999    0.1714000000000000    0.6391000000000000 # S6
-  0.6714000000000001    0.2590000000000001    0.8609000000000001 # S7
-  0.1714000000000000    0.7590000000000001    0.3609000000000000 # S8
-  0.2590000000000001    0.1714000000000000    0.1109000000000000 # S9
-  0.7590000000000001    0.6714000000000001    0.6108999999999999 # S10
-  0.7410000000000002    0.8286000000000003    0.1109000000000000 # S11
-  0.2410000000000002    0.3286000000000000    0.6108999999999999 # S12
-  0.6714000000000001    0.2410000000000002    0.3891000000000000 # S13
-  0.1714000000000000    0.7410000000000002    0.8891000000000000 # S14
-  0.3286000000000000    0.7590000000000001    0.3891000000000000 # S15
-  0.8286000000000003    0.2590000000000001    0.8891000000000000 # S16
-  0.1862000000000002    0.2500000000000002    0.1250000000000002 # N1
-  0.3324999999999999    0.2500000000000002    0.1250000000000002 # N2
-  0.6861999999999997    0.7500000000000001    0.6249999999999999 # N3
-  0.8324999999999999    0.7500000000000001    0.6249999999999999 # N4
-  0.2500000000000002    0.8138000000000001    0.8750000000000002 # N5
-  0.2500000000000002    0.6675000000000002    0.8750000000000002 # N6
-  0.7500000000000001    0.3138000000000001    0.3750000000000001 # N7
-  0.7500000000000001    0.1675000000000001    0.3750000000000001 # N8
-  0.8138000000000001    0.7500000000000001    0.1250000000000002 # N9
-  0.6675000000000002    0.7500000000000001    0.1250000000000002 # N10
-  0.3138000000000001    0.2500000000000002    0.6249999999999999 # N11
-  0.1675000000000001    0.2500000000000002    0.6249999999999999 # N12
-  0.7500000000000001    0.1862000000000002    0.8750000000000002 # N13
-  0.7500000000000001    0.3325000000000003    0.8750000000000002 # N14
-  0.2500000000000002    0.6861999999999997    0.3750000000000001 # N15
-  0.2500000000000002    0.8324999999999999    0.3750000000000001 # N16
-  0.0334000000000001    0.2500000000000002    0.1250000000000002 # Sb1
-  0.4855000000000000    0.2500000000000002    0.1250000000000002 # Sb2
-  0.5334000000000000    0.7500000000000001    0.6249999999999999 # Sb3
-  0.9855000000000000    0.7500000000000001    0.6249999999999999 # Sb4
-  0.2500000000000002    0.9666000000000003    0.8750000000000002 # Sb5
-  0.2500000000000002    0.5145000000000000    0.8750000000000002 # Sb6
-  0.7500000000000001    0.4665999999999999    0.3750000000000001 # Sb7
-  0.7500000000000001    0.0145000000000000    0.3750000000000001 # Sb8
-  0.9666000000000003    0.7500000000000001    0.1250000000000002 # Sb9
-  0.5145000000000000    0.7500000000000001    0.1250000000000002 # Sb10
-  0.4665999999999999    0.2500000000000002    0.6249999999999999 # Sb11
-  0.0145000000000000    0.2500000000000002    0.6249999999999999 # Sb12
-  0.7500000000000001    0.0334000000000001    0.8750000000000002 # Sb13
-  0.7500000000000001    0.4855000000000000    0.8750000000000002 # Sb14
-  0.2500000000000002    0.5334000000000000    0.3750000000000001 # Sb15
-  0.2500000000000002    0.9855000000000000    0.3750000000000001 # Sb16
-  0.0587000000000000    0.4015000000000001    0.1412000000000001 # Cl1
-  0.0452999999999999    0.2307999999999999    0.2721000000000001 # Cl2
- -0.1209999999999998    0.2500000000000002    0.1250000000000002 # Cl3
-  0.4603000000000000    0.3932999999999998    0.1695999999999999 # Cl4
-  0.4734000000000002    0.2034999999999998    0.2655000000000002 # Cl5
-  0.6404000000000001    0.2500000000000002    0.1250000000000002 # Cl6
-  0.5587000000000001    0.9015000000000001    0.6412000000000002 # Cl7
-  0.5453000000000002    0.7308000000000002    0.7721000000000000 # Cl8
-  0.3790000000000002    0.7500000000000001    0.6249999999999999 # Cl9
-  0.9602999999999999    0.8933000000000001    0.6696000000000002 # Cl10
-  0.9734000000000003    0.7035000000000002    0.7655000000000001 # Cl11
-  1.1404000000000001    0.7500000000000001    0.6249999999999999 # Cl12
-  0.4015000000000001    0.9413000000000004    0.8587999999999999 # Cl13
-  0.2308000000000002    0.9547000000000001    0.7279000000000000 # Cl14
-  0.2500000000000002    1.1209999999999998    0.8750000000000002 # Cl15
-  0.3933000000000002    0.5397000000000004    0.8304000000000001 # Cl16
-  0.2035000000000002    0.5266000000000002    0.7344999999999999 # Cl17
-  0.2500000000000002    0.3596000000000003    0.8750000000000002 # Cl18
-  0.9015000000000001    0.4413000000000000    0.3587999999999999 # Cl19
-  0.7308000000000000    0.4547000000000001    0.2278999999999999 # Cl20
-  0.7500000000000001    0.6210000000000001    0.3750000000000001 # Cl21
-  0.8933000000000001    0.0397000000000001    0.3304000000000001 # Cl22
-  0.7034999999999999    0.0266000000000002    0.2344999999999999 # Cl23
-  0.7500000000000001   -0.1404000000000001    0.3750000000000001 # Cl24
-  0.9413000000000000    0.5984999999999999    0.1412000000000001 # Cl25
-  0.9547000000000001    0.7692000000000001    0.2721000000000001 # Cl26
-  1.1209999999999998    0.7500000000000001    0.1250000000000002 # Cl27
-  0.5397000000000001    0.6066999999999999    0.1695999999999999 # Cl28
-  0.5266000000000002    0.7965000000000001    0.2655000000000002 # Cl29
-  0.3596000000000003    0.7500000000000001    0.1250000000000002 # Cl30
-  0.4413000000000000    0.0984999999999999    0.6412000000000002 # Cl31
-  0.4547000000000001    0.2692000000000001    0.7721000000000000 # Cl32
-  0.6210000000000001    0.2500000000000002    0.6249999999999999 # Cl33
-  0.0397000000000001    0.1067000000000002    0.6696000000000002 # Cl34
-  0.0266000000000002    0.2965000000000002    0.7655000000000001 # Cl35
- -0.1404000000000001    0.2500000000000002    0.6249999999999999 # Cl36
-  0.5984999999999999    0.0587000000000000    0.8587999999999999 # Cl37
-  0.7692000000000001    0.0453000000000003    0.7279000000000000 # Cl38
-  0.7500000000000001   -0.1209999999999998    0.8750000000000002 # Cl39
-  0.6066999999999999    0.4603000000000003    0.8304000000000001 # Cl40
-  0.7965000000000001    0.4734000000000002    0.7344999999999999 # Cl41
-  0.7500000000000001    0.6404000000000001    0.8750000000000002 # Cl42
-  0.0984999999999999    0.5587000000000001    0.3587999999999999 # Cl43
-  0.2692000000000001    0.5453000000000002    0.2278999999999999 # Cl44
-  0.2500000000000002    0.3790000000000002    0.3750000000000001 # Cl45
-  0.1067000000000002    0.9602999999999999    0.3304000000000001 # Cl46
-  0.2965000000000002    0.9734000000000003    0.2344999999999999 # Cl47
-  0.2500000000000002    1.1404000000000001    0.3750000000000001 # Cl48
-  0.0587000000000000    0.0984999999999999    0.1087999999999999 # Cl49
-  0.0452999999999999    0.2692000000000001   -0.0221000000000001 # Cl50
-  0.4603000000000000    0.1067000000000002    0.0804000000000001 # Cl51
-  0.4734000000000002    0.2965000000000002   -0.0155000000000001 # Cl52
-  0.5587000000000001    0.5985000000000003    0.6088000000000002 # Cl53
-  0.5453000000000002    0.7692000000000001    0.4779000000000003 # Cl54
-  0.9602999999999999    0.6067000000000001    0.5804000000000001 # Cl55
-  0.9734000000000003    0.7965000000000001    0.4844999999999999 # Cl56
-  0.9413000000000000    0.9015000000000001    0.1087999999999999 # Cl57
-  0.9547000000000001    0.7308000000000000   -0.0221000000000001 # Cl58
-  0.5397000000000001    0.8933000000000001    0.0804000000000001 # Cl59
-  0.5266000000000002    0.7034999999999999   -0.0155000000000001 # Cl60
-  0.4413000000000000    0.4015000000000001    0.6088000000000002 # Cl61
-  0.4547000000000001    0.2307999999999999    0.4779000000000003 # Cl62
-  0.0397000000000001    0.3933000000000002    0.5804000000000001 # Cl63
-  0.0266000000000002    0.2035000000000002    0.4844999999999999 # Cl64
-  0.5984999999999999    0.4413000000000000    0.3912000000000001 # Cl65
-  0.7692000000000001    0.4547000000000001    0.5221000000000001 # Cl66
-  0.6066999999999999    0.0397000000000001    0.4195999999999999 # Cl67
-  0.7965000000000001    0.0266000000000002    0.5155000000000002 # Cl68
-  0.0985000000000003    0.9413000000000004    0.8912000000000001 # Cl69
-  0.2692000000000001    0.9547000000000001    1.0221000000000000 # Cl70
-  0.1067000000000002    0.5397000000000004    0.9196000000000000 # Cl71
-  0.2965000000000002    0.5266000000000002    1.0155000000000001 # Cl72
-  0.4015000000000001    0.5587000000000001    0.3912000000000001 # Cl73
-  0.2307999999999999    0.5453000000000002    0.5221000000000001 # Cl74
-  0.3933000000000002    0.9602999999999999    0.4195999999999999 # Cl75
-  0.2035000000000002    0.9734000000000003    0.5155000000000002 # Cl76
-  0.9015000000000001    0.0587000000000000    0.8912000000000001 # Cl77
-  0.7308000000000002    0.0453000000000003    1.0221000000000000 # Cl78
-  0.8933000000000001    0.4603000000000003    0.9196000000000000 # Cl79
-  0.7035000000000002    0.4734000000000002    1.0155000000000001 # Cl80
diff --git a/test/functional/python/data/tetragonal/POSCAR-122-3 b/test/functional/python/data/tetragonal/POSCAR-122-3
deleted file mode 100644
index 97a320faf..000000000
--- a/test/functional/python/data/tetragonal/POSCAR-122-3
+++ /dev/null
@@ -1,32 +0,0 @@
-$cell vectors
-   1.00000000000000
-     3.9576830212877665    0.0000000000000000    0.0000000000000000
-     0.0000000000000000    3.9576830212877665    0.0000000000000000
-     0.0000000000000000    0.0000000000000000    5.9764745199193001
-   4   8
-Direct
-  0.5000000000000000  0.5000000000000000  0.5000000000000000
-  0.0000000000000000  0.0000000000000000  0.0000000000000000
-  0.5000000000000000  0.0000000000000000  0.7500000000000000
-  0.0000000000000000  0.5000000000000000  0.2500000000000000
-  0.2500000000000000  0.6652608401630655  0.3750000000000000
-  0.7500000000000000  0.1652608401630656  0.8750000000000000
-  0.6652608401630655  0.7500000000000000  0.6250000000000000
-  0.1652608401630656  0.2500000000000000  0.1250000000000000
-  0.7500000000000000  0.3347391598369345  0.3750000000000000
-  0.2500000000000000  0.8347391598369343  0.8750000000000000
-  0.3347391598369345  0.2500000000000000  0.6250000000000000
-  0.8347391598369343  0.7500000000000000  0.1250000000000000
-
-  0.00000000E+00  0.00000000E+00  0.00000000E+00
-  0.00000000E+00  0.00000000E+00  0.00000000E+00
-  0.00000000E+00  0.00000000E+00  0.00000000E+00
-  0.00000000E+00  0.00000000E+00  0.00000000E+00
-  0.00000000E+00  0.00000000E+00  0.00000000E+00
-  0.00000000E+00  0.00000000E+00  0.00000000E+00
-  0.00000000E+00  0.00000000E+00  0.00000000E+00
-  0.00000000E+00  0.00000000E+00  0.00000000E+00
-  0.00000000E+00  0.00000000E+00  0.00000000E+00
-  0.00000000E+00  0.00000000E+00  0.00000000E+00
-  0.00000000E+00  0.00000000E+00  0.00000000E+00
-  0.00000000E+00  0.00000000E+00  0.00000000E+00
diff --git a/test/functional/python/data/tetragonal/POSCAR-123 b/test/functional/python/data/tetragonal/POSCAR-123
deleted file mode 100644
index 6bf42f4c3..000000000
--- a/test/functional/python/data/tetragonal/POSCAR-123
+++ /dev/null
@@ -1,9 +0,0 @@
-$cell vectors
-1.0
-  4.0189981088926210    0.0000000000000000    0.0000000000000000
-  0.0000000000000000    4.0189981088926210    0.0000000000000000
-  0.0000000000000000    0.0000000000000000    3.2789984570935329
- 1 1
-Direct
-  0.0000000000000000    0.0000000000000000    0.0000000000000000 # La1
-  0.5000000000000006    0.5000000000000006    0.4999999999999991 # Sb1
diff --git a/test/functional/python/data/tetragonal/POSCAR-123-2 b/test/functional/python/data/tetragonal/POSCAR-123-2
deleted file mode 100644
index 1b6fddee3..000000000
--- a/test/functional/python/data/tetragonal/POSCAR-123-2
+++ /dev/null
@@ -1,163 +0,0 @@
-$cell vectors
-1.0
-  8.9809957740643540    0.0000000000000000    0.0000000000000000
-  0.0000000000000000    8.9809957740643540    0.0000000000000000
-  0.0000000000000000    0.0000000000000000   12.6379940532930934
- 12 46 98
-Direct
-  0.0000000000000000    0.0000000000000000    0.2010000000000002 # Ho1
-  0.5000000000000003    0.5000000000000003    0.3040000000000000 # Ho2
-  0.2219999999999998    0.2219999999999998    0.0000000000000000 # Ho3
-  0.2990000000000003    0.2990000000000003    0.5000000000000003 # Ho4
-  0.0000000000000000    0.0000000000000000    0.7990000000000000 # Ho5
-  0.5000000000000003    0.5000000000000003    0.6960000000000002 # Ho6
-  0.7780000000000001    0.7780000000000001    0.0000000000000000 # Ho7
-  0.7010000000000003    0.7010000000000003    0.5000000000000003 # Ho8
-  0.7780000000000001    0.2219999999999998    0.0000000000000000 # Ho9
-  0.7010000000000003    0.2990000000000003    0.5000000000000003 # Ho10
-  0.2219999999999998    0.7780000000000001    0.0000000000000000 # Ho11
-  0.2990000000000003    0.7010000000000003    0.5000000000000003 # Ho12
-  0.0000000000000000    0.0000000000000000    0.5000000000000003 # Mn1
-  0.5000000000000003    0.5000000000000003    0.0000000000000000 # Mn2
-  0.0000000000000000    0.5000000000000003    0.5000000000000003 # Mn3
-  0.0000000000000000    0.5000000000000003    0.0000000000000000 # Mn4
-  0.2460000000000001    0.2460000000000001    0.7620000000000003 # Mn5
-  0.3290000000000003    0.0000000000000000    0.1610000000000001 # Mn6
-  0.2559999999999999    0.0000000000000000    0.3990000000000001 # Mn7
-  0.1300000000000000    0.5000000000000003    0.3120000000000003 # Mn8
-  0.2660000000000003    0.5000000000000003    0.1500000000000003 # Mn9
-  0.7539999999999999    0.7539999999999999    0.2380000000000000 # Mn10
-  0.6710000000000003    0.0000000000000000    0.8390000000000002 # Mn11
-  0.7440000000000000    0.0000000000000000    0.6010000000000002 # Mn12
-  0.8700000000000000    0.5000000000000003    0.6880000000000004 # Mn13
-  0.7340000000000002    0.5000000000000003    0.8500000000000004 # Mn14
-  0.5000000000000003    0.0000000000000000    0.5000000000000003 # Mn15
-  0.5000000000000003    0.0000000000000000    0.0000000000000000 # Mn16
-  0.7539999999999999    0.2460000000000001    0.7620000000000003 # Mn17
-  0.0000000000000000    0.3290000000000003    0.1610000000000001 # Mn18
-  0.0000000000000000    0.2559999999999999    0.3990000000000001 # Mn19
-  0.5000000000000003    0.1300000000000000    0.3120000000000003 # Mn20
-  0.5000000000000003    0.2659999999999997    0.1500000000000003 # Mn21
-  0.2460000000000001    0.7539999999999999    0.2380000000000000 # Mn22
-  0.0000000000000000    0.6710000000000003    0.8390000000000002 # Mn23
-  0.0000000000000000    0.7440000000000000    0.6010000000000002 # Mn24
-  0.5000000000000003    0.8700000000000000    0.6880000000000004 # Mn25
-  0.5000000000000003    0.7340000000000002    0.8500000000000004 # Mn26
-  0.7539999999999999    0.7539999999999999    0.7620000000000003 # Mn27
-  0.6710000000000003    0.0000000000000000    0.1610000000000001 # Mn28
-  0.7440000000000000    0.0000000000000000    0.3990000000000001 # Mn29
-  0.8700000000000000    0.5000000000000003    0.3120000000000003 # Mn30
-  0.7340000000000002    0.5000000000000003    0.1499999999999999 # Mn31
-  0.2460000000000001    0.2460000000000001    0.2380000000000000 # Mn32
-  0.3290000000000003    0.0000000000000000    0.8390000000000002 # Mn33
-  0.2559999999999999    0.0000000000000000    0.6010000000000002 # Mn34
-  0.1300000000000000    0.5000000000000003    0.6880000000000004 # Mn35
-  0.2660000000000003    0.5000000000000003    0.8500000000000004 # Mn36
-  0.2460000000000001    0.7539999999999999    0.7620000000000003 # Mn37
-  0.0000000000000000    0.6710000000000003    0.1610000000000001 # Mn38
-  0.0000000000000000    0.7440000000000000    0.3990000000000001 # Mn39
-  0.5000000000000003    0.8700000000000000    0.3120000000000003 # Mn40
-  0.5000000000000003    0.7340000000000002    0.1499999999999999 # Mn41
-  0.7539999999999999    0.2460000000000001    0.2380000000000000 # Mn42
-  0.0000000000000000    0.3290000000000003    0.8390000000000002 # Mn43
-  0.0000000000000000    0.2559999999999999    0.6010000000000002 # Mn44
-  0.5000000000000003    0.1300000000000000    0.6880000000000004 # Mn45
-  0.5000000000000003    0.2660000000000003    0.8500000000000004 # Mn46
-  0.0000000000000000    0.0000000000000000    0.0000000000000000 # H1
-  0.5000000000000003    0.5000000000000003    0.5000000000000003 # H2
-  0.1910000000000002    0.4489999999999999    0.0000000000000000 # H3
-  0.1990000000000003    0.9949999999999997    0.5000000000000003 # H4
-  0.1439999999999999    0.1439999999999999    0.3260000000000001 # H5
-  0.3350000000000000    0.3350000000000000    0.0590000000000002 # H6
-  0.1519999999999999    0.0000000000000000    0.0590000000000002 # H7
-  0.2380000000000000    0.0000000000000000    0.1170000000000000 # H8
-  0.2700000000000004    0.5000000000000003    0.3870000000000003 # H9
-  0.1919999999999998    0.5000000000000003    0.4580000000000002 # H10
-  0.1879999999999997    0.1340000000000000    0.1620000000000001 # H11
-  0.2770000000000002    0.3800000000000001    0.3220000000000002 # H12
-  0.8089999999999997    0.5510000000000000    0.0000000000000000 # H13
-  0.8010000000000003    0.0050000000000002    0.5000000000000003 # H14
-  0.8560000000000001    0.8560000000000001    0.6740000000000002 # H15
-  0.6649999999999998    0.6649999999999998    0.9410000000000003 # H16
-  0.8480000000000000    0.0000000000000000    0.9410000000000003 # H17
-  0.7620000000000000    0.0000000000000000    0.8830000000000002 # H18
-  0.7300000000000001    0.5000000000000003    0.6130000000000004 # H19
-  0.8080000000000002    0.5000000000000003    0.5420000000000004 # H20
-  0.8120000000000003    0.8659999999999999    0.8380000000000003 # H21
-  0.7230000000000002    0.6199999999999998    0.6780000000000000 # H22
-  0.5510000000000000    0.1910000000000002    0.0000000000000000 # H23
-  0.0050000000000002    0.1990000000000003    0.5000000000000003 # H24
-  0.8560000000000001    0.1439999999999999    0.3260000000000001 # H25
-  0.6649999999999998    0.3350000000000000    0.0590000000000002 # H26
-  0.0000000000000000    0.1519999999999999    0.0590000000000002 # H27
-  0.0000000000000000    0.2380000000000000    0.1170000000000000 # H28
-  0.5000000000000003    0.2700000000000004    0.3870000000000003 # H29
-  0.5000000000000003    0.1919999999999998    0.4580000000000002 # H30
-  0.8659999999999999    0.1879999999999997    0.1620000000000001 # H31
-  0.6199999999999998    0.2770000000000002    0.3220000000000002 # H32
-  0.4489999999999999    0.8089999999999997    0.0000000000000000 # H33
-  0.9949999999999997    0.8010000000000003    0.5000000000000003 # H34
-  0.1439999999999999    0.8560000000000001    0.6740000000000002 # H35
-  0.3350000000000000    0.6649999999999998    0.9410000000000003 # H36
-  0.0000000000000000    0.8480000000000000    0.9410000000000003 # H37
-  0.0000000000000000    0.7620000000000000    0.8830000000000002 # H38
-  0.5000000000000003    0.7300000000000001    0.6130000000000004 # H39
-  0.5000000000000003    0.8080000000000002    0.5420000000000004 # H40
-  0.1340000000000000    0.8120000000000003    0.8380000000000003 # H41
-  0.3800000000000001    0.7230000000000002    0.6780000000000000 # H42
-  0.8560000000000001    0.8560000000000001    0.3260000000000001 # H43
-  0.6649999999999998    0.6649999999999998    0.0590000000000002 # H44
-  0.8480000000000000    0.0000000000000000    0.0590000000000002 # H45
-  0.7620000000000000    0.0000000000000000    0.1170000000000000 # H46
-  0.7299999999999995    0.5000000000000003    0.3870000000000003 # H47
-  0.8080000000000002    0.5000000000000003    0.4580000000000002 # H48
-  0.8120000000000003    0.8659999999999999    0.1620000000000001 # H49
-  0.7229999999999996    0.6199999999999998    0.3220000000000002 # H50
-  0.1439999999999999    0.1439999999999999    0.6740000000000002 # H51
-  0.3350000000000000    0.3350000000000000    0.9410000000000003 # H52
-  0.1519999999999999    0.0000000000000000    0.9410000000000003 # H53
-  0.2380000000000000    0.0000000000000000    0.8830000000000002 # H54
-  0.2700000000000004    0.5000000000000003    0.6130000000000004 # H55
-  0.1919999999999998    0.5000000000000003    0.5420000000000004 # H56
-  0.1880000000000003    0.1340000000000000    0.8380000000000003 # H57
-  0.2770000000000002    0.3800000000000001    0.6780000000000000 # H58
-  0.1439999999999999    0.8560000000000001    0.3260000000000001 # H59
-  0.3350000000000000    0.6649999999999998    0.0590000000000002 # H60
-  0.0000000000000000    0.8480000000000000    0.0590000000000002 # H61
-  0.0000000000000000    0.7620000000000000    0.1170000000000000 # H62
-  0.5000000000000003    0.7300000000000001    0.3870000000000003 # H63
-  0.5000000000000003    0.8080000000000002    0.4580000000000002 # H64
-  0.1340000000000000    0.8120000000000003    0.1620000000000001 # H65
-  0.3800000000000001    0.7230000000000002    0.3220000000000002 # H66
-  0.8560000000000001    0.1439999999999999    0.6740000000000002 # H67
-  0.6649999999999998    0.3350000000000000    0.9410000000000003 # H68
-  0.0000000000000000    0.1519999999999999    0.9410000000000003 # H69
-  0.0000000000000000    0.2380000000000000    0.8830000000000002 # H70
-  0.5000000000000003    0.2700000000000004    0.6130000000000004 # H71
-  0.5000000000000003    0.1919999999999998    0.5420000000000004 # H72
-  0.8659999999999999    0.1880000000000003    0.8380000000000003 # H73
-  0.6199999999999998    0.2770000000000002    0.6780000000000000 # H74
-  0.1910000000000002    0.5510000000000000    0.0000000000000000 # H75
-  0.1990000000000003    0.0050000000000002    0.5000000000000003 # H76
-  0.1880000000000003    0.8659999999999999    0.8380000000000003 # H77
-  0.2770000000000002    0.6199999999999998    0.6780000000000000 # H78
-  0.8089999999999997    0.4489999999999999    0.0000000000000000 # H79
-  0.8010000000000003    0.9949999999999997    0.5000000000000003 # H80
-  0.8120000000000003    0.1340000000000000    0.1620000000000001 # H81
-  0.7229999999999996    0.3800000000000001    0.3220000000000002 # H82
-  0.8120000000000003    0.1340000000000000    0.8380000000000003 # H83
-  0.7230000000000002    0.3800000000000001    0.6780000000000000 # H84
-  0.1880000000000003    0.8659999999999999    0.1620000000000001 # H85
-  0.2770000000000002    0.6199999999999998    0.3220000000000002 # H86
-  0.4489999999999999    0.1910000000000002    0.0000000000000000 # H87
-  0.9949999999999997    0.1990000000000003    0.5000000000000003 # H88
-  0.1340000000000000    0.1880000000000003    0.8380000000000003 # H89
-  0.3800000000000001    0.2770000000000002    0.6780000000000000 # H90
-  0.5510000000000000    0.8089999999999997    0.0000000000000000 # H91
-  0.0050000000000002    0.8010000000000003    0.5000000000000003 # H92
-  0.8659999999999999    0.8120000000000003    0.1620000000000001 # H93
-  0.6199999999999998    0.7230000000000002    0.3220000000000002 # H94
-  0.8659999999999999    0.8120000000000003    0.8380000000000003 # H95
-  0.6199999999999998    0.7230000000000002    0.6780000000000000 # H96
-  0.1340000000000000    0.1879999999999997    0.1620000000000001 # H97
-  0.3800000000000001    0.2770000000000002    0.3220000000000002 # H98
diff --git a/test/functional/python/data/tetragonal/POSCAR-123-3 b/test/functional/python/data/tetragonal/POSCAR-123-3
deleted file mode 100644
index 4318d41d2..000000000
--- a/test/functional/python/data/tetragonal/POSCAR-123-3
+++ /dev/null
@@ -1,12 +0,0 @@
-$cell vectors
-1.0
-  4.1999980237245627    0.0000000000000000    0.0000000000000000
-  0.0000000000000000    4.1999980237245627    0.0000000000000000
-  0.0000000000000000    0.0000000000000000    7.9599962544875025
- 1 3 1
-Direct
-  0.0000000000000000    0.0000000000000000    0.0000000000000000 # Hg1
-  0.5000000000000000    0.5000000000000000    0.0000000000000000 # Cl1
-  0.0000000000000000    0.0000000000000000    0.2943999999999997 # Cl2
-  0.0000000000000000    0.0000000000000000   -0.2943999999999997 # Cl3
-  0.5000000000000000    0.5000000000000000    0.4999999999999997 # N1
diff --git a/test/functional/python/data/tetragonal/POSCAR-124 b/test/functional/python/data/tetragonal/POSCAR-124
deleted file mode 100644
index 034e686c6..000000000
--- a/test/functional/python/data/tetragonal/POSCAR-124
+++ /dev/null
@@ -1,19 +0,0 @@
-$cell vectors
-1.0
-  6.1179971212254429    0.0000000000000000    0.0000000000000000
-  0.0000000000000000    6.1179971212254429    0.0000000000000000
-  0.0000000000000000    0.0000000000000000    4.9959976491733107
- 8 2 2
-Direct
-  0.1620000000000002    0.6619999999999998    0.0000000000000000 # Nb1
-  0.8379999999999997    0.3380000000000002    0.0000000000000000 # Nb2
-  0.3380000000000002    0.1620000000000002    0.0000000000000000 # Nb3
-  0.6619999999999998    0.8379999999999997    0.0000000000000000 # Nb4
-  0.6619999999999998    0.1620000000000002    0.5000000000000001 # Nb5
-  0.3380000000000002    0.8379999999999997    0.5000000000000001 # Nb6
-  0.8379999999999997    0.6619999999999998    0.5000000000000001 # Nb7
-  0.1620000000000002    0.3380000000000002    0.5000000000000001 # Nb8
-  0.0000000000000000    0.0000000000000000    0.2500000000000005 # Co1
-  0.0000000000000000    0.0000000000000000    0.7500000000000006 # Co2
-  0.5000000000000003    0.5000000000000003    0.2500000000000005 # P1
-  0.5000000000000003    0.5000000000000003    0.7500000000000006 # P2
diff --git a/test/functional/python/data/tetragonal/POSCAR-124-2 b/test/functional/python/data/tetragonal/POSCAR-124-2
deleted file mode 100644
index 7dfc0f8b1..000000000
--- a/test/functional/python/data/tetragonal/POSCAR-124-2
+++ /dev/null
@@ -1,29 +0,0 @@
-$cell vectors
-1.0
-  6.2099970779355989    0.0000000000000000    0.0000000000000000
-  0.0000000000000000    6.2099970779355989    0.0000000000000000
-  0.0000000000000000    0.0000000000000000   11.0019948230994373
- 2 20
-Direct
-  0.0000000000000000    0.0000000000000000    0.2500000000000000 # Ca1
-  0.0000000000000000    0.0000000000000000    0.7500000000000000 # Ca2
-  0.5000000000000004    0.5000000000000004    0.1820000000000001 # O1
-  0.3090000000000001    0.1290000000000001    0.1280000000000000 # O2
-  0.6910000000000008    0.8710000000000000    0.8720000000000000 # O3
-  0.8710000000000000    0.3090000000000001    0.1280000000000000 # O4
-  0.1290000000000001    0.6910000000000008    0.8720000000000000 # O5
-  0.6909999999999998    0.8710000000000000    0.1280000000000000 # O6
-  0.3090000000000001    0.1290000000000001    0.8720000000000000 # O7
-  0.1290000000000001    0.6909999999999998    0.1280000000000000 # O8
-  0.5000000000000004    0.5000000000000004    0.8179999999999998 # O9
-  0.8710000000000000    0.3090000000000001    0.8720000000000000 # O10
-  0.5000000000000004    0.5000000000000004    0.3179999999999999 # O11
-  0.3090000000000001    0.8710000000000000    0.3720000000000001 # O12
-  0.5000000000000004    0.5000000000000004    0.6819999999999995 # O13
-  0.6909999999999998    0.1290000000000001    0.6280000000000000 # O14
-  0.6909999999999998    0.1290000000000001    0.3720000000000001 # O15
-  0.3090000000000001    0.8710000000000000    0.6280000000000000 # O16
-  0.1290000000000001    0.3090000000000001    0.3720000000000001 # O17
-  0.8710000000000000    0.6910000000000008    0.6280000000000000 # O18
-  0.8710000000000000    0.6910000000000008    0.3720000000000001 # O19
-  0.1290000000000001    0.3090000000000001    0.6280000000000000 # O20
diff --git a/test/functional/python/data/tetragonal/POSCAR-125 b/test/functional/python/data/tetragonal/POSCAR-125
deleted file mode 100644
index 3748943bf..000000000
--- a/test/functional/python/data/tetragonal/POSCAR-125
+++ /dev/null
@@ -1,21 +0,0 @@
-$cell vectors
-1.0
-  8.5159959928662783    0.0000000000000000    0.0000000000000000
-  0.0000000000000000    8.5159959928662783    0.0000000000000000
-  0.0000000000000000    0.0000000000000000    6.7129968412530898
- 2 4 8
-Direct
-  0.2500000000000002    0.2500000000000002    0.0000000000000000 # Ba1
-  0.7499999999999998    0.7499999999999998    0.0000000000000000 # Ba2
-  0.7499999999999998    0.2500000000000002    0.0000000000000000 # Al1
-  0.7499999999999998    0.2500000000000002    0.5000000000000004 # Al2
-  0.2500000000000002    0.7499999999999998    0.0000000000000000 # Al3
-  0.2500000000000002    0.7499999999999998    0.5000000000000004 # Al4
-  0.9180000000000001    0.0820000000000003    0.7484000000000004 # Te1
-  0.0820000000000003    0.9179999999999995    0.2516000000000003 # Te2
-  0.4179999999999999    0.9180000000000001    0.7484000000000004 # Te3
-  0.5820000000000000    0.0819999999999997    0.2516000000000003 # Te4
-  0.5820000000000000    0.4179999999999999    0.7484000000000004 # Te5
-  0.4179999999999999    0.5820000000000000    0.2516000000000003 # Te6
-  0.0820000000000003    0.5820000000000000    0.7484000000000004 # Te7
-  0.9180000000000001    0.4179999999999999    0.2516000000000003 # Te8
diff --git a/test/functional/python/data/tetragonal/POSCAR-125-2 b/test/functional/python/data/tetragonal/POSCAR-125-2
deleted file mode 100644
index 13a636be6..000000000
--- a/test/functional/python/data/tetragonal/POSCAR-125-2
+++ /dev/null
@@ -1,27 +0,0 @@
-$cell vectors
-1.0
-  6.3759969998256709    0.0000000000000000    0.0000000000000000
-  0.0000000000000000    6.3759969998256709    0.0000000000000000
-  0.0000000000000000    0.0000000000000000    8.3289960808575874
- 2 16 2
-Direct
-  0.2499999999999996    0.2499999999999996    0.0000000000000000 # Ce1
-  0.7499999999999994    0.7499999999999994    0.0000000000000000 # Ce2
-  0.8829999999999997    0.1177999999999998    0.2162999999999998 # Se1
-  0.1170000000000001    0.8822000000000001    0.7837000000000003 # Se2
-  0.3822000000000000    0.8829999999999997    0.2162999999999998 # Se3
-  0.6177999999999997    0.1170000000000001    0.7837000000000003 # Se4
-  0.6170000000000000    0.3822000000000000    0.2162999999999998 # Se5
-  0.3829999999999998    0.6177999999999997    0.7837000000000003 # Se6
-  0.1177999999999998    0.6170000000000000    0.2162999999999998 # Se7
-  0.8821999999999992    0.3829999999999998    0.7837000000000003 # Se8
-  0.8829999999999997    0.3822000000000000    0.7837000000000003 # Se9
-  0.1170000000000001    0.6177999999999997    0.2162999999999998 # Se10
-  0.6170000000000000    0.1177999999999998    0.7837000000000003 # Se11
-  0.3829999999999998    0.8821999999999992    0.2162999999999998 # Se12
-  0.1177999999999998    0.8829999999999997    0.7837000000000003 # Se13
-  0.8821999999999992    0.1170000000000001    0.2162999999999998 # Se14
-  0.3822000000000000    0.6170000000000000    0.7837000000000003 # Se15
-  0.6177999999999997    0.3829999999999998    0.2162999999999998 # Se16
-  0.2499999999999996    0.2499999999999996    0.5000000000000003 # K1
-  0.7499999999999994    0.7499999999999994    0.5000000000000003 # K2
diff --git a/test/functional/python/data/tetragonal/POSCAR-126 b/test/functional/python/data/tetragonal/POSCAR-126
deleted file mode 100644
index ab13e507c..000000000
--- a/test/functional/python/data/tetragonal/POSCAR-126
+++ /dev/null
@@ -1,37 +0,0 @@
-$cell vectors
-1.0
- 11.3499946593508980    0.0000000000000000    0.0000000000000000
-  0.0000000000000000   11.3499946593508980    0.0000000000000000
-  0.0000000000000000    0.0000000000000000    6.1899970873464403
- 6 8 16
-Direct
-  0.2499999999999998    0.2499999999999998    0.2499999999999995 # Ba1
-  0.2500000000000003    0.7499999999999999    0.7499999999999994 # Ba2
-  0.7499999999999999    0.7499999999999999    0.7499999999999994 # Ba3
-  0.7499999999999999    0.2499999999999998    0.2499999999999995 # Ba4
-  0.7499999999999999    0.2500000000000003    0.7499999999999994 # Ba5
-  0.2500000000000003    0.7499999999999999    0.2499999999999995 # Ba6
-  0.9953000000000001    0.9953000000000001    0.2499999999999995 # Al1
-  0.0047000000000003    0.0047000000000003    0.7499999999999994 # Al2
-  0.5046999999999998    0.9953000000000001    0.2499999999999995 # Al3
-  0.4952999999999996    0.0047000000000003    0.7499999999999994 # Al4
-  0.5046999999999998    0.5046999999999998    0.2499999999999995 # Al5
-  0.4952999999999996    0.4953000000000001    0.7499999999999994 # Al6
-  0.9953000000000001    0.5046999999999998    0.2499999999999995 # Al7
-  0.0047000000000003    0.4953000000000001    0.7499999999999994 # Al8
-  0.1605000000000000    0.9966000000000002    0.0079000000000002 # Se1
-  0.8395000000000000    0.0034000000000000    0.9920999999999999 # Se2
-  0.5034000000000000    0.1605000000000000    0.0079000000000002 # Se3
-  0.4966000000000000    0.8395000000000000    0.9920999999999999 # Se4
-  0.3395000000000000    0.5034000000000000    0.0079000000000002 # Se5
-  0.6605000000000000    0.4966000000000000    0.9920999999999999 # Se6
-  0.9966000000000002    0.3395000000000000    0.0079000000000002 # Se7
-  0.0034000000000000    0.6605000000000000    0.9920999999999999 # Se8
-  0.1605000000000000    0.5034000000000000    0.4920999999999998 # Se9
-  0.8395000000000000    0.4966000000000000    0.5079000000000001 # Se10
-  0.3395000000000000    0.9966000000000002    0.4920999999999998 # Se11
-  0.6605000000000000    0.0034000000000000    0.5079000000000001 # Se12
-  0.9966000000000002    0.1605000000000000    0.4920999999999998 # Se13
-  0.0034000000000000    0.8395000000000000    0.5079000000000001 # Se14
-  0.5034000000000000    0.3395000000000000    0.4920999999999998 # Se15
-  0.4966000000000000    0.6605000000000000    0.5079000000000001 # Se16
diff --git a/test/functional/python/data/tetragonal/POSCAR-126-2 b/test/functional/python/data/tetragonal/POSCAR-126-2
deleted file mode 100644
index 5c6c6e545..000000000
--- a/test/functional/python/data/tetragonal/POSCAR-126-2
+++ /dev/null
@@ -1,31 +0,0 @@
-$cell vectors
-1.0
-  6.3123970297521268    0.0000000000000000    0.0000000000000000
-  0.0000000000000000    6.3123970297521268    0.0000000000000000
-  0.0000000000000000    0.0000000000000000    9.5494955065613585
- 2 2 4 16
-Direct
-  0.2500000000000000    0.2500000000000000    0.2500000000000002 # Tl1
-  0.7499999999999998    0.7499999999999998    0.7499999999999999 # Tl2
-  0.2500000000000000    0.2500000000000000    0.7499999999999999 # Pr1
-  0.7499999999999998    0.7499999999999998    0.2500000000000002 # Pr2
-  0.2500000000000000    0.7499999999999998    0.0000000000000000 # Mo1
-  0.7499999999999998    0.2500000000000000    0.0000000000000000 # Mo2
-  0.2500000000000000    0.7499999999999998    0.4999999999999996 # Mo3
-  0.7499999999999998    0.2500000000000000    0.4999999999999996 # Mo4
-  0.1392000000000000    0.5610999999999998    0.8917000000000000 # O1
-  0.8607999999999999    0.4389000000000001    0.1083000000000001 # O2
-  0.9388999999999992    0.1392000000000000    0.8917000000000000 # O3
-  0.0610999999999998    0.8607999999999999    0.1083000000000001 # O4
-  0.3608000000000000    0.9388999999999992    0.8917000000000000 # O5
-  0.6391999999999999    0.0610999999999998    0.1083000000000001 # O6
-  0.5610999999999998    0.3608000000000000    0.8917000000000000 # O7
-  0.4389000000000001    0.6391999999999999    0.1083000000000001 # O8
-  0.1392000000000000    0.9388999999999992    0.6082999999999997 # O9
-  0.8607999999999999    0.0610999999999998    0.3917000000000002 # O10
-  0.3608000000000000    0.5610999999999998    0.6082999999999997 # O11
-  0.6391999999999999    0.4389000000000001    0.3917000000000002 # O12
-  0.5610999999999998    0.1392000000000000    0.6082999999999997 # O13
-  0.4389000000000001    0.8607999999999999    0.3917000000000002 # O14
-  0.9388999999999992    0.3608000000000000    0.6082999999999997 # O15
-  0.0610999999999998    0.6391999999999999    0.3917000000000002 # O16
diff --git a/test/functional/python/data/tetragonal/POSCAR-127 b/test/functional/python/data/tetragonal/POSCAR-127
deleted file mode 100644
index b41b82a48..000000000
--- a/test/functional/python/data/tetragonal/POSCAR-127
+++ /dev/null
@@ -1,27 +0,0 @@
-$cell vectors
-1.0
-  5.8939972266267997    0.0000000000000000    0.0000000000000000
-  0.0000000000000000    5.8939972266267997    0.0000000000000000
-  0.0000000000000000    0.0000000000000000    8.3479960719172936
- 4 4 12
-Direct
-  0.5000000000000003    0.0000000000000000    0.2460000000000003 # K1
-  0.5000000000000003    0.0000000000000000    0.7540000000000004 # K2
-  0.0000000000000000    0.5000000000000003    0.2460000000000003 # K3
-  0.0000000000000000    0.5000000000000003    0.7540000000000004 # K4
-  0.0000000000000000    0.0000000000000000    0.0000000000000000 # Mn1
-  0.0000000000000000    0.0000000000000000    0.5000000000000004 # Mn2
-  0.5000000000000003    0.5000000000000003    0.0000000000000000 # Mn3
-  0.5000000000000003    0.5000000000000003    0.5000000000000004 # Mn4
-  0.0000000000000000    0.0000000000000000    0.2499999999999998 # F1
-  0.2730000000000001    0.7730000000000006    0.5000000000000004 # F2
-  0.2499999999999997    0.7500000000000000    0.0000000000000000 # F3
-  0.0000000000000000    0.0000000000000000    0.7500000000000001 # F4
-  0.7270000000000006    0.2270000000000003    0.5000000000000004 # F5
-  0.7500000000000000    0.2499999999999997    0.0000000000000000 # F6
-  0.2270000000000003    0.2730000000000001    0.5000000000000004 # F7
-  0.2499999999999997    0.2499999999999997    0.0000000000000000 # F8
-  0.7730000000000006    0.7270000000000006    0.5000000000000004 # F9
-  0.7500000000000000    0.7500000000000000    0.0000000000000000 # F10
-  0.5000000000000003    0.5000000000000003    0.7500000000000001 # F11
-  0.5000000000000003    0.5000000000000003    0.2499999999999998 # F12
diff --git a/test/functional/python/data/tetragonal/POSCAR-127-2 b/test/functional/python/data/tetragonal/POSCAR-127-2
deleted file mode 100644
index ed53fd962..000000000
--- a/test/functional/python/data/tetragonal/POSCAR-127-2
+++ /dev/null
@@ -1,17 +0,0 @@
-$cell vectors
-1.0
-  7.1049966568007168    0.0000000000000000    0.0000000000000000
-  0.0000000000000000    7.1049966568007168    0.0000000000000000
-  0.0000000000000000    0.0000000000000000    4.1439980500749014
- 2 4 4
-Direct
-  0.0000000000000000    0.0000000000000000    0.0000000000000000 # Li1
-  0.5000000000000003    0.5000000000000003    0.0000000000000000 # Li2
-  0.1810000000000001    0.6809999999999997    0.5000000000000000 # Y1
-  0.6809999999999997    0.8189999999999997    0.5000000000000000 # Y2
-  0.3190000000000002    0.1810000000000001    0.5000000000000000 # Y3
-  0.8189999999999997    0.3190000000000002    0.5000000000000000 # Y4
-  0.3830000000000004    0.8829999999999999    0.0000000000000000 # Si1
-  0.8829999999999999    0.6170000000000003    0.0000000000000000 # Si2
-  0.1170000000000000    0.3830000000000004    0.0000000000000000 # Si3
-  0.6170000000000003    0.1170000000000000    0.0000000000000000 # Si4
diff --git a/test/functional/python/data/tetragonal/POSCAR-128 b/test/functional/python/data/tetragonal/POSCAR-128
deleted file mode 100644
index 20d7569be..000000000
--- a/test/functional/python/data/tetragonal/POSCAR-128
+++ /dev/null
@@ -1,25 +0,0 @@
-$cell vectors
-1.0
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-  0.0000000000000000    7.0576966790573437    0.0000000000000000
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- 4 2 12
-Direct
-  0.4999999999999996    0.0000000000000000    0.2499999999999999 # K1
-  0.0000000000000000    0.4999999999999996    0.7500000000000001 # K2
-  0.0000000000000000    0.4999999999999996    0.2499999999999999 # K3
-  0.4999999999999996    0.0000000000000000    0.7500000000000001 # K4
-  0.0000000000000000    0.0000000000000000    0.0000000000000000 # Sn1
-  0.4999999999999996    0.4999999999999996    0.5000000000000002 # Sn2
-  0.2511000000000000    0.2216999999999998    0.0000000000000000 # Cl1
-  0.0000000000000000    0.0000000000000000    0.2523000000000003 # Cl2
- -0.2216999999999998    0.2511000000000000    0.0000000000000000 # Cl3
-  0.2216999999999998   -0.2511000000000000    0.0000000000000000 # Cl4
- -0.2511000000000000   -0.2216999999999998    0.0000000000000000 # Cl5
-  0.0000000000000000    0.0000000000000000   -0.2523000000000003 # Cl6
-  0.2488999999999996    0.7217000000000001    0.5000000000000002 # Cl7
-  0.7510999999999997    0.2782999999999998    0.5000000000000002 # Cl8
-  0.4999999999999996    0.4999999999999996    0.7523000000000001 # Cl9
-  0.7216999999999992    0.7510999999999997    0.5000000000000002 # Cl10
-  0.4999999999999996    0.4999999999999996    0.2477000000000000 # Cl11
-  0.2782999999999998    0.2488999999999996    0.5000000000000002 # Cl12
diff --git a/test/functional/python/data/tetragonal/POSCAR-128-2 b/test/functional/python/data/tetragonal/POSCAR-128-2
deleted file mode 100644
index 7c496b9e4..000000000
--- a/test/functional/python/data/tetragonal/POSCAR-128-2
+++ /dev/null
@@ -1,41 +0,0 @@
-$cell vectors
-1.0
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-  0.0000000000000000    7.7435963563127403    0.0000000000000000
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- 2 12 4 16
-Direct
-  0.0000000000000000    0.0000000000000000    0.5000000000000000 # Re1
-  0.5000000000000003    0.5000000000000003    0.0000000000000000 # Re2
-  0.0000000000000000    0.0000000000000000    0.2641999999999998 # I1
-  0.2010000000000000   -0.2870000000000001    0.5000000000000000 # I2
-  0.0000000000000000    0.0000000000000000    0.7357999999999996 # I3
- -0.2010000000000000    0.2870000000000001    0.5000000000000000 # I4
-  0.2870000000000001    0.2010000000000000    0.5000000000000000 # I5
- -0.2870000000000001   -0.2010000000000000    0.5000000000000000 # I6
-  0.5000000000000003    0.5000000000000003    0.2358000000000002 # I7
-  0.7010000000000004    0.7869999999999998    0.0000000000000000 # I8
-  0.5000000000000003    0.4999999999999997   -0.2358000000000002 # I9
-  0.2990000000000003    0.2130000000000002    0.0000000000000000 # I10
-  0.2130000000000002    0.7010000000000004    0.0000000000000000 # I11
-  0.7869999999999998    0.2990000000000003    0.0000000000000000 # I12
-  0.0000000000000000    0.5000000000000003    0.2500000000000000 # N1
-  0.0000000000000000    0.5000000000000003    0.7499999999999999 # N2
-  0.5000000000000003    0.0000000000000000    0.2500000000000000 # N3
-  0.5000000000000003    0.0000000000000000    0.7499999999999999 # N4
-  0.0100000000000002    0.6170000000000002    0.2800000000000001 # H1
- -0.0100000000000002    0.3830000000000004    0.7199999999999998 # H2
-  0.3829999999999997    0.0100000000000002    0.2800000000000001 # H3
-  0.6170000000000002   -0.0100000000000002    0.7199999999999998 # H4
- -0.0100000000000002    0.3829999999999997    0.2800000000000001 # H5
-  0.0100000000000002    0.6170000000000002    0.7199999999999998 # H6
-  0.6170000000000002   -0.0100000000000002    0.2800000000000001 # H7
-  0.3829999999999997    0.0100000000000002    0.7199999999999998 # H8
-  0.5099999999999998   -0.1170000000000000    0.2199999999999998 # H9
-  0.4900000000000002    0.1170000000000000    0.7800000000000000 # H10
-  0.4900000000000002    0.1170000000000000    0.2199999999999998 # H11
-  0.5099999999999998   -0.1170000000000000    0.7800000000000000 # H12
-  0.1170000000000000    0.5099999999999998    0.2199999999999998 # H13
- -0.1170000000000000    0.4900000000000002    0.7800000000000000 # H14
- -0.1170000000000000    0.4900000000000002    0.2199999999999998 # H15
-  0.1170000000000000    0.5099999999999998    0.7800000000000000 # H16
diff --git a/test/functional/python/data/tetragonal/POSCAR-129 b/test/functional/python/data/tetragonal/POSCAR-129
deleted file mode 100644
index ffa47f105..000000000
--- a/test/functional/python/data/tetragonal/POSCAR-129
+++ /dev/null
@@ -1,11 +0,0 @@
-$cell vectors
-1.0
-  4.2819979851401362    0.0000000000000000    0.0000000000000000
-  0.0000000000000000    4.2819979851401362    0.0000000000000000
-  0.0000000000000000    0.0000000000000000    6.1819970911107696
- 2 2
-Direct
-  0.0000000000000000    0.4999999999999994    0.2020000000000000 # K1
-  0.5000000000000006    0.0000000000000000    0.7979999999999998 # K2
-  0.0000000000000000    0.5000000000000006    0.7370000000000007 # N1
-  0.4999999999999994    0.0000000000000000    0.2630000000000001 # N2
diff --git a/test/functional/python/data/tetragonal/POSCAR-129-2 b/test/functional/python/data/tetragonal/POSCAR-129-2
deleted file mode 100644
index f0f0df52c..000000000
--- a/test/functional/python/data/tetragonal/POSCAR-129-2
+++ /dev/null
@@ -1,11 +0,0 @@
-$cell vectors
-1.0
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-  0.0000000000000000    5.0049976449384346    0.0000000000000000
-  0.0000000000000000    0.0000000000000000    4.8099977366940800
- 2 2
-Direct
-  0.0000000000000000    0.0000000000000000    0.0000000000000000 # In1
-  0.5000000000000007    0.5000000000000007    0.0000000000000000 # In2
-  0.0000000000000000    0.5000000000000007    0.3887999999999995 # Bi1
-  0.5000000000000007    0.0000000000000000    0.6112000000000006 # Bi2
diff --git a/test/functional/python/data/tetragonal/POSCAR-129-3 b/test/functional/python/data/tetragonal/POSCAR-129-3
deleted file mode 100644
index 3f0130910..000000000
--- a/test/functional/python/data/tetragonal/POSCAR-129-3
+++ /dev/null
@@ -1,11 +0,0 @@
-$cell vectors
-1.0
-  4.2819979851401362    0.0000000000000000    0.0000000000000000
-  0.0000000000000000    4.2819979851401362    0.0000000000000000
-  0.0000000000000000    0.0000000000000000    6.1819970911107696
- 2 2
-Direct
-  0.0000000000000000    0.5000000000000006    0.7370000000000007 # N1
-  0.4999999999999994    0.0000000000000000    0.2630000000000001 # N2
-  0.0000000000000000    0.4999999999999994    0.2020000000000000 # K1
-  0.5000000000000006    0.0000000000000000    0.7979999999999998 # K2
diff --git a/test/functional/python/data/tetragonal/POSCAR-130 b/test/functional/python/data/tetragonal/POSCAR-130
deleted file mode 100644
index dc6c57564..000000000
--- a/test/functional/python/data/tetragonal/POSCAR-130
+++ /dev/null
@@ -1,43 +0,0 @@
-$cell vectors
-1.0
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-  0.0000000000000000    5.9239972125105469    0.0000000000000000
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- 4 12 20
-Direct
-  0.0000000000000000    0.5000000000000000    0.1250000000000001 # I1
-  0.5000000000000000    0.0000000000000000    0.8750000000000000 # I2
-  0.5000000000000000    0.0000000000000000    0.3749999999999999 # I3
-  0.0000000000000000    0.5000000000000000    0.6249999999999998 # I4
-  0.0000000000000000    0.5000000000000000    0.3919999999999998 # K1
-  0.0000000000000000    0.0000000000000000    0.0000000000000000 # K2
-  0.0000000000000000    0.0000000000000000    0.2500000000000000 # K3
-  0.5000000000000000    0.0000000000000000    0.6080000000000001 # K4
-  0.5000000000000000    0.5000000000000000    0.0000000000000000 # K5
-  0.5000000000000000    0.5000000000000000    0.7499999999999999 # K6
-  0.5000000000000000    0.5000000000000000    0.2500000000000000 # K7
-  0.0000000000000000    0.0000000000000000    0.7499999999999999 # K8
-  0.5000000000000000    0.0000000000000000    0.1079999999999998 # K9
-  0.5000000000000000    0.5000000000000000    0.5000000000000000 # K10
-  0.0000000000000000    0.0000000000000000    0.5000000000000000 # K11
-  0.0000000000000000    0.5000000000000010    0.8919999999999998 # K12
-  0.0000000000000000    0.5000000000000000    0.2190000000000000 # O1
-  0.1239999999999999    0.7780000000000004    0.1199999999999998 # O2
-  0.5000000000000000    0.0000000000000000    0.7809999999999999 # O3
-  0.3760000000000001   -0.2780000000000002    0.8799999999999998 # O4
- -0.2780000000000002    0.6240000000000000    0.1199999999999998 # O5
- -0.1239999999999999    0.2219999999999999    0.1199999999999998 # O6
-  0.2780000000000002    0.3760000000000001    0.1199999999999998 # O7
-  0.7780000000000004   -0.1239999999999999    0.8799999999999998 # O8
-  0.2219999999999999    0.1239999999999999    0.8799999999999998 # O9
-  0.5000000000000000    0.0000000000000000    0.2809999999999999 # O10
-  0.6240000000000000   -0.2780000000000002    0.3799999999999998 # O11
-  0.3760000000000001    0.2780000000000002    0.3799999999999998 # O12
-  0.7780000000000004    0.1239999999999999    0.3799999999999998 # O13
-  0.2219999999999999   -0.1239999999999999    0.3799999999999998 # O14
-  0.6240000000000000    0.2780000000000002    0.8799999999999998 # O15
-  0.0000000000000000    0.5000000000000000    0.7190000000000001 # O16
- -0.1239999999999999    0.7780000000000004    0.6199999999999998 # O17
-  0.1239999999999999    0.2219999999999999    0.6199999999999998 # O18
- -0.2780000000000002    0.3760000000000001    0.6199999999999998 # O19
-  0.2780000000000002    0.6240000000000000    0.6199999999999998 # O20
diff --git a/test/functional/python/data/tetragonal/POSCAR-130-2 b/test/functional/python/data/tetragonal/POSCAR-130-2
deleted file mode 100644
index 26a109854..000000000
--- a/test/functional/python/data/tetragonal/POSCAR-130-2
+++ /dev/null
@@ -1,71 +0,0 @@
-$cell vectors
-1.0
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-  0.0000000000000000    7.3771965287192449    0.0000000000000000
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- 4 4 16 40
-Direct
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-  0.7499999999999998    0.2500000000000002    0.0000000000000000 # Ca2
-  0.7500000000000006    0.2500000000000002    0.4999999999999999 # Ca3
-  0.2500000000000002    0.7500000000000006    0.4999999999999999 # Ca4
-  0.2500000000000002    0.2500000000000002    0.0790999999999999 # Cr1
-  0.7500000000000006    0.7500000000000006    0.9209000000000001 # Cr2
-  0.7499999999999998    0.7500000000000006    0.4208999999999997 # Cr3
-  0.2500000000000002    0.2500000000000002    0.5790999999999999 # Cr4
-  0.5030000000000002    0.9223000000000002    0.1476000000000000 # Si1
-  0.4970000000000006    0.0777000000000006    0.8523999999999999 # Si2
-  0.5777000000000002    0.5030000000000002    0.1476000000000000 # Si3
-  0.4223000000000006    0.4970000000000006    0.8523999999999999 # Si4
-  0.9970000000000003    0.5777000000000002    0.1476000000000000 # Si5
-  0.0030000000000005    0.4223000000000006    0.8523999999999999 # Si6
-  0.9223000000000002    0.9970000000000003    0.1476000000000000 # Si7
-  0.0777000000000006    0.0030000000000005    0.8523999999999999 # Si8
-  0.0030000000000005    0.0776999999999998    0.3524000000000000 # Si9
-  0.9970000000000003    0.9223000000000002    0.6475999999999998 # Si10
-  0.4969999999999999    0.4222999999999998    0.3524000000000000 # Si11
-  0.5030000000000002    0.5777000000000002    0.6475999999999998 # Si12
-  0.4222999999999998    0.0030000000000005    0.3524000000000000 # Si13
-  0.5777000000000002    0.9970000000000003    0.6475999999999998 # Si14
-  0.0776999999999998    0.4969999999999999    0.3524000000000000 # Si15
-  0.9223000000000002    0.5030000000000002    0.6475999999999998 # Si16
-  0.4573000000000002    0.9573000000000006    0.2500000000000000 # O1
-  0.7052000000000007    0.9987000000000006    0.1265000000000001 # O2
-  0.3574000000000001    0.0013999999999998    0.0821000000000001 # O3
-  0.5426999999999998    0.0427000000000002    0.7499999999999999 # O4
-  0.2948000000000002    0.0013000000000002    0.8734999999999997 # O5
-  0.6426000000000007    0.9986000000000003    0.9178999999999998 # O6
-  0.5426999999999998    0.4573000000000002    0.2500000000000000 # O7
-  0.5012999999999997    0.7052000000000007    0.1265000000000001 # O8
-  0.4985999999999998    0.3574000000000001    0.0821000000000001 # O9
-  0.4573000000000002    0.5426999999999998    0.7499999999999999 # O10
-  0.4987000000000003    0.2948000000000002    0.8734999999999997 # O11
-  0.5014000000000002    0.6426000000000007    0.9178999999999998 # O12
-  0.0427000000000002    0.5426999999999998    0.2500000000000000 # O13
-  0.7947999999999998    0.5012999999999997    0.1265000000000001 # O14
-  0.1426000000000003    0.4985999999999998    0.0821000000000001 # O15
-  0.9573000000000006    0.4573000000000002    0.7499999999999999 # O16
-  0.2052000000000002    0.4987000000000003    0.8734999999999997 # O17
-  0.8574000000000005    0.5014000000000002    0.9178999999999998 # O18
-  0.9573000000000006    0.0427000000000002    0.2500000000000000 # O19
-  0.9987000000000006    0.7947999999999998    0.1265000000000001 # O20
-  0.0013999999999998    0.1426000000000003    0.0821000000000001 # O21
-  0.0427000000000002    0.9573000000000006    0.7499999999999999 # O22
-  0.0013000000000002    0.2052000000000002    0.8734999999999997 # O23
-  0.9986000000000003    0.8574000000000005    0.9178999999999998 # O24
-  0.2052000000000002    0.0013000000000002    0.3734999999999999 # O25
-  0.8574000000000005    0.9986000000000003    0.4178999999999998 # O26
-  0.7948000000000004    0.9987000000000006    0.6265000000000001 # O27
-  0.1425999999999996    0.0013999999999998    0.5821000000000001 # O28
-  0.2948000000000002    0.4987000000000003    0.3734999999999999 # O29
-  0.6426000000000001    0.5014000000000002    0.4178999999999998 # O30
-  0.7052000000000007    0.5013000000000005    0.6265000000000001 # O31
-  0.3574000000000001    0.4986000000000005    0.5821000000000001 # O32
-  0.4987000000000003    0.2052000000000002    0.3734999999999999 # O33
-  0.5014000000000002    0.8574000000000005    0.4178999999999998 # O34
-  0.5013000000000005    0.7948000000000004    0.6265000000000001 # O35
-  0.4986000000000005    0.1426000000000003    0.5821000000000001 # O36
-  0.0013000000000002    0.2948000000000002    0.3734999999999999 # O37
-  0.9986000000000003    0.6426000000000001    0.4178999999999998 # O38
-  0.9987000000000006    0.7052000000000007    0.6265000000000001 # O39
-  0.0013999999999998    0.3574000000000001    0.5821000000000001 # O40
diff --git a/test/functional/python/data/tetragonal/POSCAR-131 b/test/functional/python/data/tetragonal/POSCAR-131
deleted file mode 100644
index 8a0cc977d..000000000
--- a/test/functional/python/data/tetragonal/POSCAR-131
+++ /dev/null
@@ -1,11 +0,0 @@
-$cell vectors
-1.0
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- 2 2
-Direct
-  0.4999999999999991    0.0000000000000000    0.0000000000000000 # Pd1
-  0.0000000000000000    0.4999999999999991    0.5000000000000000 # Pd2
-  0.0000000000000000    0.0000000000000000    0.2500000000000000 # O1
-  0.0000000000000000    0.0000000000000000    0.7500000000000001 # O2
diff --git a/test/functional/python/data/tetragonal/POSCAR-131-2 b/test/functional/python/data/tetragonal/POSCAR-131-2
deleted file mode 100644
index 6ff2609a7..000000000
--- a/test/functional/python/data/tetragonal/POSCAR-131-2
+++ /dev/null
@@ -1,15 +0,0 @@
-$cell vectors
-1.0
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- 2 2 4
-Direct
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-  0.0000000000000000    0.0000000000000000    0.7500000000000001 # Rb2
-  0.5000000000000007    0.5000000000000007    0.0000000000000000 # Cu1
-  0.5000000000000007    0.5000000000000007    0.4999999999999999 # Cu2
-  0.1218999999999999    0.5000000000000007    0.4999999999999999 # C1
-  0.8781000000000002    0.5000000000000007    0.4999999999999999 # C2
-  0.5000000000000007    0.1218999999999999    0.0000000000000000 # C3
-  0.5000000000000007    0.8781000000000002    0.0000000000000000 # C4
diff --git a/test/functional/python/data/tetragonal/POSCAR-132 b/test/functional/python/data/tetragonal/POSCAR-132
deleted file mode 100644
index ea1770454..000000000
--- a/test/functional/python/data/tetragonal/POSCAR-132
+++ /dev/null
@@ -1,19 +0,0 @@
-$cell vectors
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- 6 2 4
-Direct
-  0.0000000000000000    0.0000000000000000    0.0000000000000000 # Li1
-  0.0000000000000000    0.5000000000000000    0.2500000000000000 # Li2
-  0.0000000000000000    0.5000000000000000    0.7500000000000000 # Li4
-  0.0000000000000000    0.0000000000000000    0.5000000000000000 # Li6
-  0.5000000000000000    0.0000000000000000    0.7500000000000000 # Li7
-  0.5000000000000000    0.0000000000000000    0.2500000000000000 # Li8
-  0.5000000000000000    0.5000000000000000    0.2500000000000000 # Mn1
-  0.5000000000000000    0.5000000000000000    0.7500000000000000 # Mn2
-  0.2500000000000000    0.2500000000000000    0.0000000000000000 # As1
-  0.7499999999999999    0.7499999999999999    0.0000000000000000 # As2
-  0.7499999999999999    0.2500000000000000    0.5000000000000000 # As3
-  0.2500000000000000    0.7499999999999999    0.5000000000000000 # As4
diff --git a/test/functional/python/data/tetragonal/POSCAR-132-2 b/test/functional/python/data/tetragonal/POSCAR-132-2
deleted file mode 100644
index 8b61b0324..000000000
--- a/test/functional/python/data/tetragonal/POSCAR-132-2
+++ /dev/null
@@ -1,25 +0,0 @@
-$cell vectors
-1.0
-  5.8519972463895558    0.0000000000000000    0.0000000000000000
-  0.0000000000000000    5.8519972463895558    0.0000000000000000
-  0.0000000000000000    0.0000000000000000   14.2339933023084324
- 4 2 4 8
-Direct
-  0.2395999999999999    0.2395999999999999    0.0000000000000000 # Cs1
-  0.7604000000000002    0.7604000000000002    0.0000000000000000 # Cs2
-  0.7604000000000002    0.2395999999999999    0.5000000000000000 # Cs3
-  0.2395999999999999    0.7604000000000002    0.5000000000000000 # Cs4
-  0.5000000000000000    0.5000000000000000    0.2500000000000000 # Ti1
-  0.5000000000000000    0.5000000000000000    0.7500000000000002 # Ti2
-  0.0000000000000000    0.5000000000000000    0.2500000000000000 # Cu1
-  0.0000000000000000    0.5000000000000000    0.7500000000000002 # Cu2
-  0.5000000000000000    0.0000000000000000    0.7500000000000002 # Cu3
-  0.5000000000000000    0.0000000000000000    0.2500000000000000 # Cu4
-  0.2604000000000001    0.2604000000000001    0.3450000000000001 # Se1
-  0.7396000000000001    0.2604000000000001    0.8449999999999998 # Se2
-  0.2604000000000001    0.7396000000000001    0.1550000000000000 # Se3
-  0.7396000000000001    0.2604000000000001    0.1550000000000000 # Se4
-  0.2604000000000001    0.7396000000000001    0.8449999999999998 # Se5
-  0.2604000000000001    0.2604000000000001    0.6550000000000001 # Se6
-  0.7396000000000001    0.7396000000000001    0.3450000000000001 # Se7
-  0.7396000000000001    0.7396000000000001    0.6550000000000001 # Se8
diff --git a/test/functional/python/data/tetragonal/POSCAR-133 b/test/functional/python/data/tetragonal/POSCAR-133
deleted file mode 100644
index 8df7bb0bf..000000000
--- a/test/functional/python/data/tetragonal/POSCAR-133
+++ /dev/null
@@ -1,39 +0,0 @@
-$cell vectors
-1.0
-  9.3809955858476446    0.0000000000000000    0.0000000000000000
-  0.0000000000000000    9.3809955858476446    0.0000000000000000
-  0.0000000000000000    0.0000000000000000    4.6629978058637214
- 24 8
-Direct
-  0.4079999999999999    0.9080000000000000    0.0000000000000000 # V1
-  0.2028000000000000    0.7028000000000001    0.0000000000000000 # V2
-  0.1486000000000000    0.0000000000000000    0.7500000000000000 # V3
-  0.0920000000000002    0.5920000000000003    0.5000000000000000 # V4
-  0.2972000000000001    0.7972000000000001    0.5000000000000000 # V5
-  0.3514000000000000    0.5000000000000000    0.7500000000000000 # V6
-  0.5920000000000003    0.9080000000000000    0.5000000000000000 # V7
-  0.7972000000000001    0.7028000000000001    0.5000000000000000 # V8
-  0.5000000000000000    0.6486000000000002    0.2500000000000000 # V9
-  0.5920000000000003    0.0920000000000002    0.0000000000000000 # V10
-  0.7972000000000001    0.2972000000000001    0.0000000000000000 # V11
-  0.8514000000000000    0.0000000000000000    0.7500000000000000 # V12
-  0.4079999999999999    0.0920000000000002    0.5000000000000000 # V13
-  0.2028000000000000    0.2972000000000001    0.5000000000000000 # V14
-  0.5000000000000000    0.3514000000000000    0.2500000000000000 # V15
-  0.9080000000000000    0.5920000000000003    0.0000000000000000 # V16
-  0.7028000000000001    0.7972000000000001    0.0000000000000000 # V17
-  0.0000000000000000    0.8514000000000000    0.2500000000000000 # V18
-  0.0920000000000002    0.4080000000000005    0.0000000000000000 # V19
-  0.2972000000000001    0.2028000000000000    0.0000000000000000 # V20
-  0.6486000000000002    0.5000000000000000    0.7500000000000000 # V21
-  0.9080000000000006    0.4080000000000005    0.5000000000000000 # V22
-  0.7028000000000001    0.2028000000000000    0.5000000000000000 # V23
-  0.0000000000000000    0.1486000000000000    0.2500000000000000 # V24
-  0.2170999999999999    0.0000000000000000    0.2500000000000000 # S1
-  0.2829000000000002    0.5000000000000000    0.2500000000000000 # S2
-  0.5000000000000000    0.7171000000000000    0.7500000000000000 # S3
-  0.7829000000000003    0.0000000000000000    0.2500000000000000 # S4
-  0.5000000000000000    0.2829000000000002    0.7500000000000000 # S5
-  0.0000000000000000    0.7829000000000003    0.7500000000000000 # S6
-  0.7171000000000000    0.5000000000000000    0.2500000000000000 # S7
-  0.0000000000000000    0.2170999999999999    0.7500000000000000 # S8
diff --git a/test/functional/python/data/tetragonal/POSCAR-133-2 b/test/functional/python/data/tetragonal/POSCAR-133-2
deleted file mode 100644
index 984c21563..000000000
--- a/test/functional/python/data/tetragonal/POSCAR-133-2
+++ /dev/null
@@ -1,167 +0,0 @@
-$cell vectors
-1.0
- 11.7889944527830615    0.0000000000000000    0.0000000000000000
-  0.0000000000000000   11.7889944527830615    0.0000000000000000
-  0.0000000000000000    0.0000000000000000   23.6349888787452400
- 64 96
-Direct
-  0.7500000000000002    0.2499999999999999    0.1239999999999999 # As1
-  0.2499999999999999    0.2499999999999999    0.1250999999999999 # As2
-  0.9959999999999999    0.2499999999999999    0.5000000000000001 # As3
-  0.9979999999999998    0.2499999999999999    0.0000000000000000 # As4
-  0.2455000000000002    0.9990999999999995    0.2477000000000000 # As5
-  0.9959999999999999    0.9989999999999999    0.1269000000000001 # As6
-  0.2499999999999999    0.7500000000000002    0.8760000000000000 # As7
-  0.7500000000000002    0.7500000000000002    0.8748999999999999 # As8
-  0.0040000000000001    0.7500000000000008    0.5000000000000001 # As9
-  0.0019999999999998    0.7500000000000002    0.0000000000000000 # As10
-  0.7544999999999998    0.0008999999999999    0.7523000000000000 # As11
-  0.0040000000000001    0.0010000000000001    0.8731000000000000 # As12
-  0.2499999999999999    0.7500000000000002    0.6239999999999999 # As13
-  0.2499999999999999    0.2499999999999999    0.6251000000000000 # As14
-  0.2499999999999999    0.9959999999999999    0.0000000000000000 # As15
-  0.2499999999999999    0.9979999999999998    0.5000000000000001 # As16
-  0.5009000000000002    0.2455000000000002    0.7477000000000003 # As17
-  0.5010000000000000    0.9959999999999999    0.6268999999999999 # As18
-  0.7500000000000002    0.2499999999999999    0.3759999999999999 # As19
-  0.7500000000000002    0.7500000000000002    0.3748999999999998 # As20
-  0.7500000000000002    0.0040000000000001    0.0000000000000000 # As21
-  0.7500000000000002    0.0020000000000003    0.5000000000000001 # As22
-  0.4990999999999998    0.7544999999999998    0.2523000000000001 # As23
-  0.4990000000000001    0.0040000000000001    0.3731000000000000 # As24
-  0.5039999999999999    0.2499999999999999    0.5000000000000001 # As25
-  0.5020000000000001    0.2499999999999999    0.0000000000000000 # As26
-  0.2545000000000001    0.5008999999999997    0.2477000000000000 # As27
-  0.5039999999999999    0.5010000000000000    0.1269000000000001 # As28
-  0.4960000000000002    0.7500000000000002    0.5000000000000001 # As29
-  0.4979999999999999    0.7500000000000002    0.0000000000000000 # As30
-  0.7454999999999998    0.4991000000000004    0.7523000000000000 # As31
-  0.4960000000000002    0.4990000000000001    0.8731000000000000 # As32
-  0.2499999999999999    0.5039999999999999    0.0000000000000000 # As33
-  0.2499999999999999    0.5020000000000001    0.5000000000000001 # As34
-  0.9991000000000001    0.2545000000000001    0.7477000000000003 # As35
-  0.9989999999999999    0.5039999999999999    0.6268999999999999 # As36
-  0.7500000000000002    0.4960000000000002    0.0000000000000000 # As37
-  0.7500000000000002    0.4979999999999999    0.5000000000000001 # As38
-  0.0009000000000004    0.7454999999999998    0.2523000000000001 # As39
-  0.0010000000000001    0.4960000000000002    0.3731000000000000 # As40
-  0.7500000000000002    0.2500000000000003    0.8760000000000000 # As41
-  0.2499999999999999    0.2500000000000003    0.8748999999999999 # As42
-  0.2455000000000002    0.5009000000000002    0.7523000000000000 # As43
-  0.9959999999999999    0.5010000000000003    0.8731000000000000 # As44
-  0.2499999999999999    0.7500000000000002    0.1239999999999999 # As45
-  0.7500000000000002    0.7500000000000002    0.1250999999999999 # As46
-  0.7544999999999998    0.4990999999999998    0.2477000000000000 # As47
-  0.0040000000000001    0.4989999999999997    0.1269000000000001 # As48
-  0.2545000000000001    0.9991000000000001    0.7523000000000000 # As49
-  0.5039999999999999    0.9990000000000003    0.8731000000000000 # As50
-  0.7454999999999998    0.0008999999999999    0.2477000000000000 # As51
-  0.4960000000000002    0.0010000000000001    0.1269000000000001 # As52
-  0.2499999999999999    0.7500000000000002    0.3759999999999999 # As53
-  0.2499999999999999    0.2499999999999999    0.3748999999999998 # As54
-  0.9990999999999995    0.2455000000000002    0.2523000000000001 # As55
-  0.9989999999999999    0.9959999999999999    0.3731000000000000 # As56
-  0.7500000000000002    0.2499999999999999    0.6239999999999999 # As57
-  0.7500000000000002    0.7500000000000002    0.6251000000000000 # As58
-  0.0009000000000004    0.7544999999999998    0.7477000000000003 # As59
-  0.0010000000000001    0.0040000000000001    0.6268999999999999 # As60
-  0.5008999999999997    0.2545000000000001    0.2523000000000001 # As61
-  0.5010000000000000    0.5039999999999999    0.3731000000000000 # As62
-  0.4990999999999998    0.7454999999999998    0.7477000000000003 # As63
-  0.4990000000000001    0.4960000000000002    0.6268999999999999 # As64
-  0.1377000000000000    0.3606999999999998    0.0547000000000000 # Zn1
-  0.1031000000000000    0.6286999999999999    0.0619000000000000 # Zn2
-  0.3623999999999999    0.6093000000000001    0.0709000000000001 # Zn3
-  0.1305000000000000    0.1133000000000000    0.1791999999999999 # Zn4
-  0.1408999999999999    0.6401999999999997    0.1958999999999999 # Zn5
-  0.3970000000000000    0.1287999999999999    0.1872999999999999 # Zn6
-  0.8623000000000000    0.6393000000000002    0.9453000000000001 # Zn7
-  0.8969000000000001    0.3713000000000001    0.9381000000000002 # Zn8
-  0.6376000000000001    0.3907000000000004    0.9291000000000003 # Zn9
-  0.8694999999999999    0.8866999999999999    0.8208000000000000 # Zn10
-  0.8591000000000001    0.3598000000000003    0.8040999999999999 # Zn11
-  0.6030000000000001    0.8712000000000003    0.8127000000000001 # Zn12
-  0.1393000000000000    0.1377000000000000    0.5547000000000000 # Zn13
-  0.8712999999999999    0.1031000000000000    0.5619000000000000 # Zn14
-  0.8907000000000002    0.3624000000000004    0.5709000000000000 # Zn15
-  0.3866999999999999    0.1305000000000000    0.6791999999999999 # Zn16
-  0.8598000000000001    0.1408999999999999    0.6959000000000000 # Zn17
-  0.3711999999999999    0.3970000000000000    0.6873000000000000 # Zn18
-  0.8606999999999997    0.8623000000000000    0.4453000000000000 # Zn19
-  0.1286999999999997    0.8969000000000001    0.4381000000000001 # Zn20
-  0.1093000000000003    0.6376000000000001    0.4291000000000000 # Zn21
-  0.6133000000000003    0.8694999999999999    0.3207999999999999 # Zn22
-  0.1402000000000004    0.8591000000000001    0.3041000000000001 # Zn23
-  0.6288000000000001    0.6030000000000001    0.3126999999999999 # Zn24
-  0.3623000000000002    0.1393000000000000    0.0547000000000000 # Zn25
-  0.3969000000000001    0.8712999999999999    0.0619000000000000 # Zn26
-  0.1375999999999998    0.8907000000000002    0.0709000000000001 # Zn27
-  0.3694999999999997    0.3867000000000003    0.1791999999999999 # Zn28
-  0.3590999999999998    0.8597999999999997    0.1958999999999999 # Zn29
-  0.1029999999999998    0.3711999999999999    0.1872999999999999 # Zn30
-  0.6377000000000003    0.8607000000000000    0.9453000000000001 # Zn31
-  0.6031000000000003    0.1287000000000001    0.9381000000000002 # Zn32
-  0.8624000000000002    0.1093000000000003    0.9291000000000003 # Zn33
-  0.6305000000000004    0.6132999999999997    0.8208000000000000 # Zn34
-  0.6409000000000002    0.1402000000000004    0.8040999999999999 # Zn35
-  0.8970000000000001    0.6288000000000001    0.8127000000000001 # Zn36
-  0.3606999999999998    0.3623000000000002    0.5547000000000000 # Zn37
-  0.6286999999999999    0.3969000000000001    0.5619000000000000 # Zn38
-  0.6093000000000001    0.1376000000000003    0.5709000000000000 # Zn39
-  0.1133000000000000    0.3695000000000002    0.6791999999999999 # Zn40
-  0.6402000000000001    0.3591000000000003    0.6959000000000000 # Zn41
-  0.1287999999999999    0.1029999999999998    0.6873000000000000 # Zn42
-  0.6393000000000002    0.6376999999999998    0.4453000000000000 # Zn43
-  0.3712999999999997    0.6030999999999997    0.4381000000000001 # Zn44
-  0.3907000000000004    0.8624000000000002    0.4291000000000000 # Zn45
-  0.8866999999999999    0.6305000000000004    0.3207999999999999 # Zn46
-  0.3597999999999999    0.6409000000000002    0.3041000000000001 # Zn47
-  0.8711999999999999    0.8970000000000001    0.3126999999999999 # Zn48
-  0.1377000000000000    0.1393000000000000    0.9453000000000001 # Zn49
-  0.1031000000000000    0.8712999999999999    0.9381000000000002 # Zn50
-  0.3624000000000004    0.8907000000000002    0.9291000000000003 # Zn51
-  0.1305000000000000    0.3867000000000003    0.8208000000000000 # Zn52
-  0.1408999999999999    0.8598000000000001    0.8040999999999999 # Zn53
-  0.3970000000000000    0.3711999999999999    0.8127000000000001 # Zn54
-  0.8623000000000000    0.8607000000000000    0.0547000000000000 # Zn55
-  0.8969000000000001    0.1287000000000001    0.0619000000000000 # Zn56
-  0.6376000000000001    0.1092999999999999    0.0709000000000001 # Zn57
-  0.8694999999999999    0.6133000000000003    0.1791999999999999 # Zn58
-  0.8591000000000001    0.1401999999999999    0.1958999999999999 # Zn59
-  0.6030000000000001    0.6288000000000001    0.1872999999999999 # Zn60
-  0.3623000000000002    0.3607000000000002    0.9453000000000001 # Zn61
-  0.3969000000000001    0.6287000000000004    0.9381000000000002 # Zn62
-  0.1376000000000003    0.6093000000000001    0.9291000000000003 # Zn63
-  0.3695000000000002    0.1133000000000005    0.8208000000000000 # Zn64
-  0.3591000000000003    0.6401999999999997    0.8040999999999999 # Zn65
-  0.1030000000000003    0.1287999999999999    0.8127000000000001 # Zn66
-  0.6376999999999998    0.6392999999999998    0.0547000000000000 # Zn67
-  0.6030999999999997    0.3713000000000001    0.0619000000000000 # Zn68
-  0.8624000000000002    0.3907000000000000    0.0709000000000001 # Zn69
-  0.6305000000000004    0.8866999999999999    0.1791999999999999 # Zn70
-  0.6408999999999997    0.3597999999999999    0.1958999999999999 # Zn71
-  0.8970000000000001    0.8711999999999999    0.1872999999999999 # Zn72
-  0.3606999999999998    0.1377000000000000    0.4453000000000000 # Zn73
-  0.6286999999999999    0.1031000000000000    0.4381000000000001 # Zn74
-  0.6092999999999996    0.3623999999999999    0.4291000000000000 # Zn75
-  0.1132999999999996    0.1305000000000000    0.3207999999999999 # Zn76
-  0.6401999999999997    0.1408999999999999    0.3041000000000001 # Zn77
-  0.1287999999999999    0.3970000000000000    0.3126999999999999 # Zn78
-  0.6393000000000002    0.8623000000000000    0.5547000000000000 # Zn79
-  0.3713000000000001    0.8969000000000001    0.5619000000000000 # Zn80
-  0.3907000000000004    0.6376000000000001    0.5709000000000000 # Zn81
-  0.8866999999999999    0.8694999999999999    0.6791999999999999 # Zn82
-  0.3597999999999999    0.8591000000000001    0.6959000000000000 # Zn83
-  0.8711999999999999    0.6030000000000001    0.6873000000000000 # Zn84
-  0.1393000000000000    0.3623000000000002    0.4453000000000000 # Zn85
-  0.8712999999999999    0.3969000000000001    0.4381000000000001 # Zn86
-  0.8906999999999997    0.1375999999999998    0.4291000000000000 # Zn87
-  0.3866999999999999    0.3695000000000002    0.3207999999999999 # Zn88
-  0.8597999999999997    0.3591000000000003    0.3041000000000001 # Zn89
-  0.3711999999999999    0.1030000000000003    0.3126999999999999 # Zn90
-  0.8606999999999997    0.6376999999999998    0.5547000000000000 # Zn91
-  0.1287000000000001    0.6031000000000003    0.5619000000000000 # Zn92
-  0.1092999999999999    0.8624000000000002    0.5709000000000000 # Zn93
-  0.6133000000000003    0.6305000000000004    0.6791999999999999 # Zn94
-  0.1402000000000004    0.6409000000000002    0.6959000000000000 # Zn95
-  0.6288000000000001    0.8970000000000001    0.6873000000000000 # Zn96
diff --git a/test/functional/python/data/tetragonal/POSCAR-134 b/test/functional/python/data/tetragonal/POSCAR-134
deleted file mode 100644
index 844af87f9..000000000
--- a/test/functional/python/data/tetragonal/POSCAR-134
+++ /dev/null
@@ -1,57 +0,0 @@
-$cell vectors
-1.0
-  8.4269960347444961    0.0000000000000000    0.0000000000000000
-  0.0000000000000000    8.4269960347444961    0.0000000000000000
-  0.0000000000000000    0.0000000000000000   14.4919931809086542
- 8 26 16
-Direct
-  0.2500000000000002    0.2500000000000002    0.0000000000000000 # Tl1
-  0.2500000000000002    0.2500000000000002    0.2500000000000000 # Tl2
-  0.7499999999999999    0.7499999999999999    0.0000000000000000 # Tl3
-  0.7499999999999999    0.7499999999999999    0.7500000000000001 # Tl4
-  0.2500000000000002    0.2500000000000002    0.5000000000000004 # Tl5
-  0.2500000000000002    0.2500000000000002    0.7500000000000001 # Tl6
-  0.7499999999999999    0.7499999999999999    0.5000000000000004 # Tl7
-  0.7499999999999999    0.7499999999999999    0.2500000000000000 # Tl8
-  0.2500000000000002    0.7499999999999999    0.2500000000000000 # Cu1
-  0.3760000000000003    0.6240000000000004    0.9631999999999999 # Cu2
-  0.1309999999999999    0.8690000000000002    0.4237999999999998 # Cu3
-  0.8679999999999998    0.1320000000000003    0.2080000000000000 # Cu4
-  0.7499999999999999    0.2500000000000002    0.7500000000000001 # Cu5
-  0.6239999999999998    0.3760000000000003    0.0368000000000002 # Cu6
-  0.8690000000000002    0.1309999999999999    0.5761999999999998 # Cu7
-  0.1320000000000003    0.8679999999999998    0.7920000000000000 # Cu8
-  0.8760000000000000    0.3760000000000003    0.4632000000000003 # Cu9
-  0.6309999999999996    0.1309999999999999    0.9238000000000000 # Cu10
-  0.3680000000000001    0.8679999999999998    0.7080000000000002 # Cu11
-  0.1240000000000001    0.6240000000000004    0.5367999999999998 # Cu12
-  0.3689999999999998    0.8690000000000002    0.0761999999999998 # Cu13
-  0.6320000000000000    0.1320000000000003    0.2919999999999999 # Cu14
-  0.1240000000000001    0.8760000000000000    0.9631999999999999 # Cu15
-  0.3689999999999998    0.6310000000000002    0.4237999999999998 # Cu16
-  0.6320000000000000    0.3680000000000001    0.2080000000000000 # Cu17
-  0.8760000000000000    0.1240000000000001    0.0368000000000002 # Cu18
-  0.6310000000000002    0.3689999999999998    0.5761999999999998 # Cu19
-  0.3680000000000001    0.6320000000000000    0.7920000000000000 # Cu20
-  0.6239999999999998    0.1240000000000001    0.4632000000000003 # Cu21
-  0.8690000000000002    0.3689999999999998    0.9238000000000000 # Cu22
-  0.1320000000000003    0.6320000000000000    0.7080000000000002 # Cu23
-  0.3759999999999997    0.8760000000000000    0.5367999999999998 # Cu24
-  0.1309999999999999    0.6309999999999996    0.0761999999999998 # Cu25
-  0.8679999999999998    0.3680000000000001    0.2919999999999999 # Cu26
-  0.4262999999999999    0.5737000000000001    0.1372000000000002 # Te1
-  0.5833000000000000    0.4167000000000002    0.3823000000000002 # Te2
-  0.5737000000000001    0.4262999999999999    0.8628000000000000 # Te3
-  0.4167000000000002    0.5833000000000000    0.6176999999999999 # Te4
-  0.9263000000000002    0.4262999999999999    0.6372000000000001 # Te5
-  0.0833000000000002    0.5833000000000000    0.8822999999999999 # Te6
-  0.0737000000000004    0.5737000000000001    0.3627999999999999 # Te7
-  0.9167000000000000    0.4167000000000002    0.1176999999999999 # Te8
-  0.0736999999999998    0.9262999999999998    0.1372000000000002 # Te9
-  0.9167000000000000    0.0833000000000002    0.3823000000000002 # Te10
-  0.9263000000000002    0.0737000000000004    0.8628000000000000 # Te11
-  0.0833000000000002    0.9167000000000000    0.6176999999999999 # Te12
-  0.5737000000000001    0.0737000000000004    0.6372000000000001 # Te13
-  0.4167000000000002    0.9167000000000000    0.8822999999999999 # Te14
-  0.4262999999999999    0.9263000000000002    0.3627999999999999 # Te15
-  0.5833000000000000    0.0833000000000002    0.1176999999999999 # Te16
diff --git a/test/functional/python/data/tetragonal/POSCAR-134-2 b/test/functional/python/data/tetragonal/POSCAR-134-2
deleted file mode 100644
index 719d923e0..000000000
--- a/test/functional/python/data/tetragonal/POSCAR-134-2
+++ /dev/null
@@ -1,23 +0,0 @@
-$cell vectors
-1.0
-  6.1689970972278161    0.0000000000000000    0.0000000000000000
-  0.0000000000000000    6.1689970972278161    0.0000000000000000
-  0.0000000000000000    0.0000000000000000    6.2129970765239761
- 4 6 6
-Direct
-  0.0000000000000000    0.0000000000000000    0.0000000000000000 # Ag1
-  0.4999999999999999    0.0000000000000000    0.5000000000000004 # Ag2
-  0.4999999999999999    0.4999999999999999    0.0000000000000000 # Ag3
-  0.0000000000000000    0.4999999999999999    0.5000000000000004 # Ag4
-  0.0000000000000000    0.0000000000000000    0.5000000000000004 # Li1
-  0.7499999999999996    0.2499999999999995    0.2499999999999998 # Li2
-  0.2500000000000003    0.7499999999999996    0.7500000000000003 # Li3
-  0.4999999999999999    0.0000000000000000    0.0000000000000000 # Li4
-  0.4999999999999999    0.4999999999999999    0.5000000000000004 # Li5
-  0.0000000000000000    0.4999999999999999    0.0000000000000000 # Li6
-  0.2499999999999995    0.2499999999999995    0.2499999999999998 # Ge1
-  0.2499999999999995    0.7499999999999996    0.2499999999999998 # Ge2
-  0.7499999999999996    0.7499999999999996    0.7500000000000003 # Ge3
-  0.7499999999999996    0.2500000000000003    0.7500000000000003 # Ge4
-  0.2499999999999995    0.2500000000000003    0.7500000000000003 # Ge5
-  0.7499999999999996    0.7499999999999996    0.2499999999999998 # Ge6
diff --git a/test/functional/python/data/tetragonal/POSCAR-135 b/test/functional/python/data/tetragonal/POSCAR-135
deleted file mode 100644
index 3a0d75541..000000000
--- a/test/functional/python/data/tetragonal/POSCAR-135
+++ /dev/null
@@ -1,35 +0,0 @@
-$cell vectors
-1.0
-  8.5899959580461864    0.0000000000000000    0.0000000000000000
-  0.0000000000000000    8.5899959580461864    0.0000000000000000
-  0.0000000000000000    0.0000000000000000    5.9129972176865051
- 4 8 16
-Direct
-  0.0000000000000000    0.5000000000000003    0.2499999999999998 # Fe1
-  0.0000000000000000    0.5000000000000003    0.7500000000000003 # Fe2
-  0.5000000000000003    1.0000000000000000    0.7500000000000003 # Fe3
-  0.5000000000000003    1.0000000000000000    0.2499999999999998 # Fe4
-  0.1763000000000002    0.1657999999999999    0.0000000000000000 # Sb1
-  0.8236999999999998    0.8341999999999999    0.0000000000000000 # Sb2
-  0.8341999999999999    0.1763000000000002    0.5000000000000006 # Sb3
-  0.1657999999999999    0.8236999999999998    0.5000000000000006 # Sb4
-  0.6762999999999998    0.3342000000000003    0.0000000000000000 # Sb5
-  0.3237000000000001    0.6658000000000002    0.0000000000000000 # Sb6
-  0.6658000000000002    0.6762999999999998    0.5000000000000006 # Sb7
-  0.3341999999999998    0.3237000000000001    0.5000000000000006 # Sb8
-  0.6793999999999999    0.1794000000000003    0.2499999999999998 # O1
-  0.1017999999999998    0.6411999999999999    0.0000000000000000 # O2
-  0.3205999999999999    0.8206000000000003    0.7500000000000003 # O3
-  0.8982000000000001    0.3588000000000000    0.0000000000000000 # O4
-  0.8206000000000003    0.6793999999999999    0.7500000000000003 # O5
-  0.3588000000000000    0.1017999999999998    0.5000000000000006 # O6
-  0.1794000000000003    0.3205999999999999    0.2499999999999998 # O7
-  0.6411999999999999    0.8982000000000001    0.5000000000000006 # O8
-  0.3205999999999999    0.8206000000000003    0.2499999999999998 # O9
-  0.6793999999999999    0.1794000000000003    0.7500000000000003 # O10
-  0.1794000000000003    0.3205999999999999    0.7500000000000003 # O11
-  0.8206000000000003    0.6793999999999999    0.2499999999999998 # O12
-  0.6018000000000001    0.8588000000000002    0.0000000000000000 # O13
-  0.3981999999999998    0.1411999999999997    0.0000000000000000 # O14
-  0.1412000000000003    0.6018000000000001    0.5000000000000006 # O15
-  0.8588000000000002    0.3981999999999998    0.5000000000000006 # O16
diff --git a/test/functional/python/data/tetragonal/POSCAR-135-2 b/test/functional/python/data/tetragonal/POSCAR-135-2
deleted file mode 100644
index 3ed48e0f8..000000000
--- a/test/functional/python/data/tetragonal/POSCAR-135-2
+++ /dev/null
@@ -1,35 +0,0 @@
-$cell vectors
-1.0
-  8.5269959876903165    0.0000000000000000    0.0000000000000000
-  0.0000000000000000    8.5269959876903165    0.0000000000000000
-  0.0000000000000000    0.0000000000000000    5.9419972040407956
- 4 8 16
-Direct
-  0.0000000000000000    0.5000000000000000    0.2499999999999999 # Zn1
-  0.0000000000000000    0.5000000000000000    0.7499999999999999 # Zn2
-  0.5000000000000000    0.0000000000000000    0.2499999999999999 # Zn3
-  0.5000000000000000    0.0000000000000000    0.7499999999999999 # Zn4
-  0.3221000000000001    0.3361999999999997    0.0000000000000000 # Sb1
-  0.6779000000000002    0.6637999999999999    0.0000000000000000 # Sb2
-  0.3362000000000003    0.6779000000000002    0.5000000000000000 # Sb3
-  0.6637999999999999    0.3221000000000001    0.5000000000000000 # Sb4
-  0.8221000000000002    0.1637999999999998    0.0000000000000000 # Sb5
-  0.1779000000000000    0.8362000000000005    0.0000000000000000 # Sb6
-  0.8362000000000005    0.8221000000000002    0.5000000000000000 # Sb7
-  0.1637999999999998    0.1779000000000000    0.5000000000000000 # Sb8
-  0.0962999999999999    0.3599999999999999    0.0000000000000000 # O1
-  0.1803999999999999    0.6804000000000000    0.2499999999999999 # O2
-  0.9037000000000002    0.6400000000000005    0.0000000000000000 # O3
-  0.8196000000000003    0.3196000000000002    0.7499999999999999 # O4
-  0.3196000000000002    0.1803999999999999    0.7499999999999999 # O5
-  0.6804000000000000    0.8195999999999996    0.2499999999999999 # O6
-  0.8196000000000003    0.3196000000000002    0.2499999999999999 # O7
-  0.1803999999999999    0.6804000000000000    0.7499999999999999 # O8
-  0.3599999999999999    0.9037000000000002    0.5000000000000000 # O9
-  0.6804000000000000    0.8196000000000003    0.7499999999999999 # O10
-  0.6400000000000005    0.0962999999999999    0.5000000000000000 # O11
-  0.3196000000000002    0.1803999999999999    0.2499999999999999 # O12
-  0.5962999999999999    0.1400000000000002    0.0000000000000000 # O13
-  0.4037000000000002    0.8600000000000001    0.0000000000000000 # O14
-  0.8600000000000001    0.5962999999999999    0.5000000000000000 # O15
-  0.1400000000000002    0.4037000000000002    0.5000000000000000 # O16
diff --git a/test/functional/python/data/tetragonal/POSCAR-136 b/test/functional/python/data/tetragonal/POSCAR-136
deleted file mode 100644
index 72d20f57b..000000000
--- a/test/functional/python/data/tetragonal/POSCAR-136
+++ /dev/null
@@ -1,13 +0,0 @@
-$cell vectors
-1.0
-  4.3982979304161285    0.0000000000000000    0.0000000000000000
-  0.0000000000000000    4.3982979304161285    0.0000000000000000
-  0.0000000000000000    0.0000000000000000    2.8729986481334930
- 2 4
-Direct
-  0.0000000000000000    0.0000000000000000    0.0000000000000000 # Mn1
-  0.5000000000000000    0.5000000000000000    0.4999999999999992 # Mn2
-  0.3050999999999995    0.3050999999999995    0.0000000000000000 # O1
-  0.6949000000000006    0.6949000000000006    0.0000000000000000 # O2
-  0.1949000000000005    0.8050999999999996    0.4999999999999992 # O3
-  0.8050999999999996    0.1949000000000005    0.4999999999999992 # O4
diff --git a/test/functional/python/data/tetragonal/POSCAR-136-2 b/test/functional/python/data/tetragonal/POSCAR-136-2
deleted file mode 100644
index 05c754a83..000000000
--- a/test/functional/python/data/tetragonal/POSCAR-136-2
+++ /dev/null
@@ -1,13 +0,0 @@
-$cell vectors
-1.0
-  4.5844978428012535    0.0000000000000000    0.0000000000000000
-  0.0000000000000000    4.5844978428012535    0.0000000000000000
-  0.0000000000000000    0.0000000000000000    2.9532986103489849
- 2 4
-Direct
-  0.0000000000000000    0.0000000000000000    0.0000000000000000 # Ti1
-  0.5000000000000000    0.5000000000000000    0.5000000000000010 # Ti2
-  0.3049000000000000    0.3049000000000000    0.0000000000000000 # O1
-  0.6951000000000001    0.6951000000000001    0.0000000000000000 # O2
-  0.1951000000000000    0.8049000000000001    0.5000000000000010 # O3
-  0.8049000000000001    0.1951000000000000    0.5000000000000010 # O4
diff --git a/test/functional/python/data/tetragonal/POSCAR-136-3 b/test/functional/python/data/tetragonal/POSCAR-136-3
deleted file mode 100644
index 9a65f48a2..000000000
--- a/test/functional/python/data/tetragonal/POSCAR-136-3
+++ /dev/null
@@ -1,20 +0,0 @@
-POSCAR generated by cell class
-   1.00000000000000
-     4.2266540199664249    0.0000000000000000    0.0000000000000000
-     0.0000000000000000    4.2266540199664249    0.0000000000000000
-     0.0000000000000000    0.0000000000000000    2.6888359272289208
-   2   4
-Direct
-  0.0000000000000000  0.0000000000000000  0.0000000000000000
-  0.5000000000000000  0.5000000000000000  0.5000000000000000
-  0.3067891334429594  0.3067891334429594  0.0000000000000000
-  0.6932108665570406  0.6932108665570406  0.0000000000000000
-  0.1932108665570406  0.8067891334429594  0.5000000000000000
-  0.8067891334429594  0.1932108665570406  0.5000000000000000
-
-  0.00000000E+00  0.00000000E+00  0.00000000E+00
-  0.00000000E+00  0.00000000E+00  0.00000000E+00
-  0.00000000E+00  0.00000000E+00  0.00000000E+00
-  0.00000000E+00  0.00000000E+00  0.00000000E+00
-  0.00000000E+00  0.00000000E+00  0.00000000E+00
-  0.00000000E+00  0.00000000E+00  0.00000000E+00
diff --git a/test/functional/python/data/tetragonal/POSCAR-136-4 b/test/functional/python/data/tetragonal/POSCAR-136-4
deleted file mode 100644
index 56eeb20eb..000000000
--- a/test/functional/python/data/tetragonal/POSCAR-136-4
+++ /dev/null
@@ -1,19 +0,0 @@
-$cell vectors
-1.0
-  4.6685978032286863    0.0000000000000000    0.0000000000000000
-  0.0000000000000000    4.6685978032286863    0.0000000000000000
-  0.0000000000000000    0.0000000000000000    5.2149975461246667
- 6 2 4
-Direct
-  0.0000000000000000    0.0000000000000000    0.4999999999999994 # Li1
-  0.0000000000000000    0.5000000000000000    0.2499999999999997 # Li2
-  0.5000000000000000    0.5000000000000000    0.0000000000000000 # Li3
-  0.0000000000000000    0.5000000000000000    0.7499999999999991 # Li4
-  0.5000000000000000    0.0000000000000000    0.2499999999999997 # Li5
-  0.5000000000000000    0.0000000000000000    0.7499999999999991 # Li6
-  0.0000000000000000    0.0000000000000000    0.0000000000000000 # B1
-  0.5000000000000000    0.5000000000000000    0.4999999999999994 # B2
-  0.2962000000000005    0.2962000000000005    0.0000000000000000 # N1
-  0.2037999999999995   -0.2037999999999995    0.4999999999999994 # N2
-  0.7038000000000006    0.7038000000000006    0.0000000000000000 # N3
- -0.2037999999999995    0.2037999999999995    0.4999999999999994 # N4
diff --git a/test/functional/python/data/tetragonal/POSCAR-136-5 b/test/functional/python/data/tetragonal/POSCAR-136-5
deleted file mode 100644
index 3cd563d36..000000000
--- a/test/functional/python/data/tetragonal/POSCAR-136-5
+++ /dev/null
@@ -1,11 +0,0 @@
-$cell vectors
-1.0
-  6.7539968219608788    0.0000000000000000    0.0000000000000000
-  0.0000000000000000    6.7539968219608788    0.0000000000000000
-  0.0000000000000000    0.0000000000000000    4.1099980660733237
- 4
-Direct
-  0.2199999999999999    0.2799999999999997    0.0000000000000000 # S1
-  0.7199999999999995    0.2199999999999999    0.5000000000000000 # S2
-  0.7799999999999999    0.7199999999999995    0.0000000000000000 # S3
-  0.2799999999999997    0.7799999999999999    0.5000000000000000 # S4
diff --git a/test/functional/python/data/tetragonal/POSCAR-137 b/test/functional/python/data/tetragonal/POSCAR-137
deleted file mode 100644
index 7fb31634e..000000000
--- a/test/functional/python/data/tetragonal/POSCAR-137
+++ /dev/null
@@ -1,23 +0,0 @@
-$cell vectors
-1.0
-  8.0899961933170719    0.0000000000000000    0.0000000000000000
-  0.0000000000000000    8.0899961933170719    0.0000000000000000
-  0.0000000000000000    0.0000000000000000    5.4499974355473464
- 8 8
-Direct
-  0.1050000000000002    0.0000000000000000    0.3850000000000005 # B1
-  0.3950000000000001    0.4999999999999997    0.1150000000000000 # B2
-  0.4999999999999997    0.6049999999999999   -0.1150000000000000 # B3
- -0.1050000000000002    0.0000000000000000    0.3850000000000005 # B4
-  0.4999999999999997    0.3950000000000001   -0.1150000000000000 # B5
-  0.0000000000000000   -0.1050000000000002    0.6150000000000005 # B6
-  0.0000000000000000    0.1050000000000002    0.6150000000000005 # B7
-  0.6049999999999999    0.4999999999999997    0.1150000000000000 # B8
-  0.2750000000000001    0.0000000000000000    0.2040000000000003 # Cl1
-  0.2249999999999997    0.4999999999999997    0.2960000000000002 # Cl2
-  0.4999999999999997    0.7750000000000004   -0.2960000000000002 # Cl3
- -0.2750000000000001    0.0000000000000000    0.2040000000000003 # Cl4
-  0.4999999999999997    0.2249999999999997   -0.2960000000000002 # Cl5
-  0.0000000000000000   -0.2750000000000001    0.7960000000000007 # Cl6
-  0.0000000000000000    0.2750000000000001    0.7960000000000007 # Cl7
-  0.7750000000000004    0.4999999999999997    0.2960000000000002 # Cl8
diff --git a/test/functional/python/data/tetragonal/POSCAR-137-2 b/test/functional/python/data/tetragonal/POSCAR-137-2
deleted file mode 100644
index c488cc8a1..000000000
--- a/test/functional/python/data/tetragonal/POSCAR-137-2
+++ /dev/null
@@ -1,13 +0,0 @@
-$cell vectors
-1.0
-  3.6399982872279524    0.0000000000000000    0.0000000000000000
-  0.0000000000000000    3.6399982872279524    0.0000000000000000
-  0.0000000000000000    0.0000000000000000    5.2699975202448686
- 2 4
-Direct
-  0.0000000000000000    0.0000000000000000    0.0000000000000000 # Zr1
-  0.5000000000000000    0.5000000000000000    0.4999999999999995 # Zr2
-  0.0000000000000000    0.5000000000000000    0.1879999999999995 # O1
-  0.5000000000000000    0.0000000000000000    0.3119999999999999 # O2
-  0.5000000000000000    0.0000000000000000    0.8119999999999994 # O3
-  0.0000000000000000    0.5000000000000000    0.6879999999999999 # O4
diff --git a/test/functional/python/data/tetragonal/POSCAR-137-3 b/test/functional/python/data/tetragonal/POSCAR-137-3
deleted file mode 100644
index 1d2521a8a..000000000
--- a/test/functional/python/data/tetragonal/POSCAR-137-3
+++ /dev/null
@@ -1,20 +0,0 @@
-POSCAR generated by cell class
-   1.00000000000000
-     2.2423146612608544    0.0000000000000000    0.0000000000000000
-     0.0000000000000000    2.2423146612608535    0.0000000000000000
-     0.0000000000000000    0.0000000000000000    6.8505089201520102
-   2   4
-Direct
-  0.0000000000000000  0.0000000000000000  0.0000000000000000
-  0.5000000000000000  0.5000000000000000  0.5000000000000000
-  0.5000000000000000  0.0000000000000000  0.1174487711550606
-  0.0000000000000000  0.5000000000000000  0.3825512288449394
-  0.5000000000000000  0.0000000000000000  0.6174487711550606
-  0.0000000000000000  0.5000000000000000  0.8825512288449394
-
-  0.00000000E+00  0.00000000E+00  0.00000000E+00
-  0.00000000E+00  0.00000000E+00  0.00000000E+00
-  0.00000000E+00  0.00000000E+00  0.00000000E+00
-  0.00000000E+00  0.00000000E+00  0.00000000E+00
-  0.00000000E+00  0.00000000E+00  0.00000000E+00
-  0.00000000E+00  0.00000000E+00  0.00000000E+00
diff --git a/test/functional/python/data/tetragonal/POSCAR-138 b/test/functional/python/data/tetragonal/POSCAR-138
deleted file mode 100644
index 0ad809086..000000000
--- a/test/functional/python/data/tetragonal/POSCAR-138
+++ /dev/null
@@ -1,55 +0,0 @@
-$cell vectors
-1.0
-  8.4335960316389205    0.0000000000000000    0.0000000000000000
-  0.0000000000000000    8.4335960316389205    0.0000000000000000
-  0.0000000000000000    0.0000000000000000    7.6781963870861745
- 16 32
-Direct
-  0.1892999999999997    0.0175999999999997    0.1178000000000001 # V1
-  0.3107000000000000    0.4823999999999999    0.3822000000000002 # V2
-  0.4823999999999999    0.6893000000000000    0.6177999999999996 # V3
-  0.8107000000000003    0.9823999999999996    0.1178000000000001 # V4
-  0.5176000000000001    0.3107000000000000    0.6177999999999996 # V5
-  0.0176000000000004    0.8107000000000003    0.8821999999999997 # V6
-  0.9823999999999996    0.1893000000000004    0.8821999999999997 # V7
-  0.6893000000000000    0.4823999999999999    0.8821999999999997 # V8
-  0.3107000000000000    0.5176000000000001    0.8821999999999997 # V9
-  0.0175999999999997    0.1892999999999997    0.3822000000000002 # V10
-  0.9823999999999996    0.8106999999999998    0.3822000000000002 # V11
-  0.6893000000000000    0.5176000000000001    0.3822000000000002 # V12
-  0.8106999999999998    0.0176000000000004    0.6177999999999996 # V13
-  0.1893000000000004    0.9823999999999996    0.6177999999999996 # V14
-  0.4823999999999999    0.3107000000000000    0.1178000000000001 # V15
-  0.5176000000000001    0.6893000000000000    0.1178000000000001 # V16
-  0.1633999999999998    0.6634000000000001    0.3416000000000002 # O1
-  0.1352000000000001    0.6351999999999998    0.8929999999999996 # O2
-  0.1674000000000000    0.0012000000000003    0.3742999999999997 # O3
-  0.3365999999999999    0.8365999999999996    0.1584000000000000 # O4
-  0.3648000000000002    0.8648000000000000    0.6069999999999998 # O5
-  0.3326000000000003    0.4988000000000000    0.1256999999999999 # O6
-  0.8365999999999996    0.6634000000000001    0.8415999999999998 # O7
-  0.8648000000000000    0.6351999999999998    0.3930000000000000 # O8
-  0.4988000000000000    0.6673999999999997    0.8743000000000000 # O9
-  0.8365999999999996    0.3365999999999999    0.3416000000000002 # O10
-  0.8648000000000000    0.3648000000000002    0.8929999999999996 # O11
-  0.8326000000000000    0.9987999999999997    0.3742999999999997 # O12
-  0.1633999999999998    0.3365999999999999    0.8415999999999998 # O13
-  0.1352000000000001    0.3648000000000002    0.3930000000000000 # O14
-  0.5012000000000001    0.3326000000000003    0.8743000000000000 # O15
-  0.6634000000000001    0.8366000000000002    0.6583999999999995 # O16
-  0.6351999999999998    0.8648000000000000    0.1070000000000003 # O17
-  0.0012000000000003    0.8326000000000000    0.6256999999999995 # O18
-  0.3365999999999999    0.1633999999999998    0.6583999999999995 # O19
-  0.3647999999999997    0.1352000000000001    0.1070000000000003 # O20
-  0.9987999999999997    0.1674000000000000    0.6256999999999995 # O21
-  0.6673999999999997    0.4988000000000000    0.6256999999999995 # O22
-  0.3326000000000003    0.5012000000000001    0.6256999999999995 # O23
-  0.6634000000000001    0.1633999999999998    0.1584000000000000 # O24
-  0.6351999999999998    0.1352000000000001    0.6069999999999998 # O25
-  0.0012000000000003    0.1674000000000000    0.1256999999999999 # O26
-  0.9987999999999997    0.8326000000000000    0.1256999999999999 # O27
-  0.6673999999999997    0.5012000000000001    0.1256999999999999 # O28
-  0.8326000000000000    0.0012000000000003    0.8743000000000000 # O29
-  0.1674000000000000    0.9987999999999997    0.8743000000000000 # O30
-  0.4988000000000000    0.3326000000000003    0.3742999999999997 # O31
-  0.5012000000000001    0.6673999999999997    0.3742999999999997 # O32
diff --git a/test/functional/python/data/tetragonal/POSCAR-138-2 b/test/functional/python/data/tetragonal/POSCAR-138-2
deleted file mode 100644
index fc991e053..000000000
--- a/test/functional/python/data/tetragonal/POSCAR-138-2
+++ /dev/null
@@ -1,15 +0,0 @@
-$cell vectors
-1.0
-  4.3499979531432977    0.0000000000000000    0.0000000000000000
-  0.0000000000000000    4.3499979531432977    0.0000000000000000
-  0.0000000000000000    0.0000000000000000   13.7299935394614856
- 4 4
-Direct
-  0.0000000000000000    0.0000000000000000    0.0000000000000000 # Au1
-  0.5000000000000000    0.0000000000000000    0.4999999999999999 # Au2
-  0.5000000000000000    0.5000000000000000    0.0000000000000000 # Au3
-  0.0000000000000000    0.5000000000000000    0.4999999999999999 # Au4
-  0.2500000000000001    0.2500000000000001    0.1530000000000000 # I1
-  0.7500000000000001    0.7500000000000001    0.8469999999999996 # I2
-  0.2500000000000001    0.2500000000000001    0.6529999999999999 # I3
-  0.7500000000000001    0.7500000000000001    0.3469999999999999 # I4
diff --git a/test/functional/python/data/tetragonal/POSCAR-139 b/test/functional/python/data/tetragonal/POSCAR-139
deleted file mode 100644
index 93698fd0f..000000000
--- a/test/functional/python/data/tetragonal/POSCAR-139
+++ /dev/null
@@ -1,91 +0,0 @@
-$cell vectors
-1.0
- 11.9399943817312515    0.0000000000000000    0.0000000000000000
-  0.0000000000000000   11.9399943817312515    0.0000000000000000
-  0.0000000000000000    0.0000000000000000   17.3999918125731838
- 44 40
-Direct
-  0.0000000000000000    0.2520000000000001    0.1890000000000001 # Ca1
-  0.1670000000000000    0.1670000000000000    0.0000000000000000 # Ca2
-  0.0000000000000000    0.0000000000000000    0.3370000000000000 # Ca3
-  0.0000000000000000    0.3380000000000005    0.3959999999999999 # Ca4
-  0.5000000000000000    0.7520000000000006    0.6889999999999999 # Ca5
-  0.6670000000000005    0.6670000000000005    0.4999999999999998 # Ca6
-  0.5000000000000000    0.8380000000000004    0.8959999999999998 # Ca7
-  0.0000000000000000    0.7480000000000004    0.8109999999999997 # Ca8
-  0.0000000000000000    0.0000000000000000    0.6629999999999997 # Ca9
-  0.0000000000000000    0.6620000000000001    0.6039999999999999 # Ca10
-  0.5000000000000000    0.2480000000000000    0.3110000000000001 # Ca11
-  0.5000000000000000    0.1620000000000001    0.1040000000000000 # Ca12
-  0.7480000000000000    0.0000000000000000    0.1890000000000001 # Ca13
-  0.8330000000000001    0.1670000000000000    0.0000000000000000 # Ca14
-  0.6620000000000001    0.0000000000000000    0.3959999999999999 # Ca15
-  0.2480000000000000    0.5000000000000000    0.6889999999999999 # Ca16
-  0.3330000000000001    0.6670000000000005    0.4999999999999998 # Ca17
-  0.1620000000000001    0.5000000000000000    0.8959999999999998 # Ca18
-  0.2520000000000001    0.0000000000000000    0.8109999999999997 # Ca19
-  0.1670000000000000    0.8330000000000001    0.0000000000000000 # Ca20
-  0.3380000000000005    0.0000000000000000    0.6039999999999999 # Ca21
-  0.7519999999999999    0.5000000000000000    0.3110000000000001 # Ca22
-  0.6670000000000005    0.3330000000000001    0.4999999999999998 # Ca23
-  0.5000000000000000    0.5000000000000000    0.1629999999999999 # Ca24
-  0.8379999999999999    0.5000000000000000    0.1040000000000000 # Ca25
-  0.0000000000000000    0.7480000000000000    0.1890000000000001 # Ca26
-  0.8330000000000001    0.8330000000000001    0.0000000000000000 # Ca27
-  0.0000000000000000    0.6620000000000001    0.3959999999999999 # Ca28
-  0.5000000000000000    0.2480000000000000    0.6889999999999999 # Ca29
-  0.3330000000000001    0.3330000000000001    0.4999999999999998 # Ca30
-  0.5000000000000000    0.5000000000000000    0.8369999999999997 # Ca31
-  0.5000000000000000    0.1620000000000001    0.8959999999999998 # Ca32
-  0.0000000000000000    0.2520000000000001    0.8109999999999997 # Ca33
-  0.0000000000000000    0.3380000000000005    0.6039999999999999 # Ca34
-  0.5000000000000000    0.7519999999999999    0.3110000000000001 # Ca35
-  0.5000000000000000    0.8379999999999999    0.1040000000000000 # Ca36
-  0.2520000000000001    0.0000000000000000    0.1890000000000001 # Ca37
-  0.3380000000000000    0.0000000000000000    0.3959999999999999 # Ca38
-  0.7519999999999999    0.5000000000000000    0.6889999999999999 # Ca39
-  0.8380000000000004    0.5000000000000000    0.8959999999999998 # Ca40
-  0.7480000000000000    0.0000000000000000    0.8109999999999997 # Ca41
-  0.6620000000000001    0.0000000000000000    0.6039999999999999 # Ca42
-  0.2480000000000000    0.5000000000000000    0.3110000000000001 # Ca43
-  0.1620000000000001    0.5000000000000000    0.1040000000000000 # Ca44
-  0.3463999999999999    0.0000000000000000    0.0000000000000000 # Sb1
-  0.0000000000000000    0.0000000000000000    0.1295999999999998 # Sb2
-  0.3744000000000001    0.3744000000000001    0.0000000000000000 # Sb3
-  0.0000000000000000    0.5000000000000000    0.2500000000000001 # Sb4
-  0.2059999999999999    0.2059999999999999    0.3232000000000000 # Sb5
-  0.8464000000000004    0.5000000000000000    0.4999999999999998 # Sb6
-  0.5000000000000000    0.5000000000000000    0.6296000000000000 # Sb7
- -0.1255999999999999   -0.1255999999999999    0.4999999999999998 # Sb8
-  0.5000000000000000    0.0000000000000000    0.7500000000000000 # Sb9
-  0.7060000000000000    0.7060000000000004    0.8231999999999999 # Sb10
-  0.0000000000000000    0.0000000000000000    0.8704000000000000 # Sb11
-  0.0000000000000000    0.5000000000000000    0.7500000000000000 # Sb12
-  0.7940000000000000    0.7940000000000000    0.6768000000000002 # Sb13
-  0.1536000000000001    0.5000000000000000    0.4999999999999998 # Sb14
-  0.1255999999999999    0.1255999999999999    0.4999999999999998 # Sb15
-  0.2940000000000001    0.2940000000000001    0.1767999999999999 # Sb16
-  0.0000000000000000    0.3463999999999999    0.0000000000000000 # Sb17
-  0.6255999999999999    0.3744000000000001    0.0000000000000000 # Sb18
-  0.7940000000000000    0.2059999999999999    0.3232000000000000 # Sb19
-  0.5000000000000000    0.8464000000000004    0.4999999999999998 # Sb20
-  0.1255999999999999   -0.1255999999999999    0.4999999999999998 # Sb21
-  0.2940000000000001    0.7060000000000004    0.8231999999999999 # Sb22
-  0.0000000000000000    0.6536000000000001    0.0000000000000000 # Sb23
-  0.3744000000000001    0.6255999999999999    0.0000000000000000 # Sb24
-  0.2059999999999999    0.7940000000000000    0.6768000000000002 # Sb25
-  0.5000000000000000    0.1536000000000001    0.4999999999999998 # Sb26
-  0.5000000000000000    0.5000000000000000    0.3704000000000001 # Sb27
- -0.1255999999999999    0.1255999999999999    0.4999999999999998 # Sb28
-  0.7060000000000000    0.2940000000000001    0.1767999999999999 # Sb29
-  0.6536000000000001    0.0000000000000000    0.0000000000000000 # Sb30
-  0.6255999999999999    0.6255999999999999    0.0000000000000000 # Sb31
-  0.7940000000000000    0.7940000000000000    0.3232000000000000 # Sb32
-  0.2940000000000001    0.2940000000000001    0.8231999999999999 # Sb33
-  0.2059999999999999    0.2059999999999999    0.6768000000000002 # Sb34
-  0.5000000000000000    0.0000000000000000    0.2500000000000001 # Sb35
-  0.7060000000000000    0.7060000000000000    0.1767999999999999 # Sb36
-  0.2059999999999999    0.7940000000000000    0.3232000000000000 # Sb37
-  0.7060000000000000    0.2940000000000001    0.8231999999999999 # Sb38
-  0.7940000000000000    0.2059999999999999    0.6768000000000002 # Sb39
-  0.2940000000000001    0.7060000000000000    0.1767999999999999 # Sb40
diff --git a/test/functional/python/data/tetragonal/POSCAR-139-2 b/test/functional/python/data/tetragonal/POSCAR-139-2
deleted file mode 100644
index dd59041b0..000000000
--- a/test/functional/python/data/tetragonal/POSCAR-139-2
+++ /dev/null
@@ -1,17 +0,0 @@
-$cell vectors
-1.0
-  4.1699980378408146    0.0000000000000000    0.0000000000000000
-  0.0000000000000000    4.1699980378408146    0.0000000000000000
-  0.0000000000000000    0.0000000000000000   10.8799948805055333
- 2 4 4
-Direct
-  0.0000000000000000    0.0000000000000000    0.0000000000000000 # Ca1
-  0.5000000000000006    0.5000000000000006    0.4999999999999997 # Ca2
-  0.0000000000000000    0.5000000000000006    0.2499999999999998 # Mn1
-  0.5000000000000006    0.0000000000000000    0.7499999999999996 # Mn2
-  0.0000000000000000    0.5000000000000006    0.7499999999999996 # Mn3
-  0.4999999999999993    0.0000000000000000    0.2499999999999998 # Mn4
-  0.0000000000000000    0.0000000000000000    0.3809999999999999 # Ge1
-  0.5000000000000006    0.5000000000000006    0.8810000000000000 # Ge2
-  0.0000000000000000    0.0000000000000000    0.6190000000000000 # Ge3
-  0.4999999999999993    0.4999999999999993    0.1189999999999998 # Ge4
diff --git a/test/functional/python/data/tetragonal/POSCAR-140 b/test/functional/python/data/tetragonal/POSCAR-140
deleted file mode 100644
index 9e7b53777..000000000
--- a/test/functional/python/data/tetragonal/POSCAR-140
+++ /dev/null
@@ -1,211 +0,0 @@
-$cell vectors
-1.0
- 11.0759947882793401    0.0000000000000000    0.0000000000000000
-  0.0000000000000000   11.0759947882793401    0.0000000000000000
-  0.0000000000000000    0.0000000000000053   36.9329826214807682
- 124 80
-Direct
-  0.0000000000000000    0.5000000000000001    0.2499999999999999 # Pu1
-  0.0000000000000000    0.5000000000000002    0.0755999999999999 # Pu2
-  0.0000000000000000    0.5000000000000001    0.1656000000000000 # Pu3
-  0.1586000000000003    0.6586000000000001    0.0000000000000000 # Pu4
-  0.2947000000000003    0.4299000000000003    0.0500000000000000 # Pu5
-  0.2855000000000003    0.5774000000000000    0.1346000000000000 # Pu6
-  0.2819000000000004    0.4125000000000003    0.2114000000000000 # Pu7
-  0.7947000000000005    0.9299000000000004    0.5499999999999998 # Pu8
-  0.7855000000000006    0.0774000000000001    0.6346000000000001 # Pu9
-  0.7819000000000003    0.9125000000000003    0.7113999999999999 # Pu10
-  0.0000000000000000    0.4999999999999999    0.7500000000000000 # Pu11
-  0.0000000000000000    0.4999999999999998    0.9243999999999999 # Pu12
-  0.0000000000000000    0.4999999999999998    0.8344000000000000 # Pu13
-  0.8414000000000003    0.3413999999999999    0.0000000000000000 # Pu14
-  0.7053000000000003    0.5701000000000003    0.9500000000000000 # Pu15
-  0.7145000000000001    0.4226000000000000    0.8653999999999998 # Pu16
-  0.7181000000000002    0.5875000000000002    0.7885999999999999 # Pu17
-  0.5000000000000002   -0.0000000000000001    0.2499999999999999 # Pu18
-  0.5000000000000002   -0.0000000000000002    0.4243999999999999 # Pu19
-  0.5000000000000002   -0.0000000000000002    0.3344000000000000 # Pu20
-  0.3414000000000005    0.8414000000000000    0.4999999999999999 # Pu21
-  0.2053000000000000    0.0700999999999998    0.4500000000000000 # Pu22
-  0.2145000000000004    0.9226000000000004    0.3654000000000000 # Pu23
-  0.2180999999999999    0.0875000000000002    0.2886000000000000 # Pu24
-  0.5000000000000002    0.0000000000000000    0.0755999999999999 # Pu25
-  0.5000000000000002   -0.0000000000000001    0.1656000000000000 # Pu26
-  0.3413999999999999    0.1585999999999998    0.0000000000000000 # Pu27
-  0.5701000000000003    0.2947000000000003    0.0500000000000000 # Pu28
-  0.4226000000000004    0.2854999999999998    0.1346000000000000 # Pu29
-  0.5875000000000001    0.2819000000000003    0.2114000000000000 # Pu30
-  0.0000000000000000    0.4999999999999999    0.5756000000000000 # Pu31
-  0.0000000000000000    0.4999999999999999    0.6655999999999999 # Pu32
-  0.8414000000000003    0.6586000000000004    0.4999999999999999 # Pu33
-  0.0701000000000000    0.7947000000000003    0.5499999999999998 # Pu34
-  0.9226000000000006    0.7855000000000003    0.6346000000000001 # Pu35
-  0.0875000000000003    0.7819000000000004    0.7113999999999999 # Pu36
-  0.5000000000000002    0.0000000000000001    0.7500000000000000 # Pu37
-  0.5000000000000002    0.0000000000000000    0.9243999999999999 # Pu38
-  0.5000000000000002    0.0000000000000001    0.8344000000000000 # Pu39
-  0.6586000000000001    0.8414000000000003    0.0000000000000000 # Pu40
-  0.4299000000000003    0.7053000000000003    0.9500000000000000 # Pu41
-  0.5774000000000007    0.7145000000000002    0.8653999999999998 # Pu42
-  0.4125000000000004    0.7181000000000003    0.7885999999999999 # Pu43
-  0.9299000000000006    0.2053000000000002    0.4500000000000000 # Pu44
-  0.0773999999999999    0.2145000000000002    0.3654000000000000 # Pu45
-  0.9125000000000002    0.2181000000000002    0.2886000000000000 # Pu46
-  0.7053000000000003    0.5701000000000003    0.0500000000000000 # Pu47
-  0.7145000000000001    0.4226000000000003    0.1346000000000000 # Pu48
-  0.7181000000000002    0.5875000000000000    0.2114000000000000 # Pu49
-  0.5000000000000002   -0.0000000000000003    0.5756000000000000 # Pu50
-  0.5000000000000002    0.0000000000000002    0.6655999999999999 # Pu51
-  0.2053000000000004    0.0701000000000002    0.5499999999999998 # Pu52
-  0.2145000000000004    0.9226000000000003    0.6346000000000001 # Pu53
-  0.2181000000000004    0.0875000000000000    0.7113999999999999 # Pu54
-  0.2947000000000003    0.4298999999999999    0.9500000000000000 # Pu55
-  0.2855000000000003    0.5774000000000002    0.8653999999999998 # Pu56
-  0.2819000000000004    0.4125000000000000    0.7885999999999999 # Pu57
-  0.6586000000000001    0.1586000000000001    0.4999999999999999 # Pu58
-  0.7947000000000005    0.9299000000000004    0.4500000000000000 # Pu59
-  0.7855000000000001    0.0773999999999997    0.3654000000000000 # Pu60
-  0.7819000000000003    0.9125000000000001    0.2886000000000000 # Pu61
-  0.4299000000000003    0.7053000000000003    0.0500000000000000 # Pu62
-  0.5774000000000001    0.7145000000000000    0.1346000000000000 # Pu63
-  0.4125000000000004    0.7181000000000001    0.2114000000000000 # Pu64
-  0.9299000000000006    0.2053000000000002    0.5499999999999998 # Pu65
-  0.0773999999999999    0.2145000000000001    0.6346000000000001 # Pu66
-  0.9125000000000002    0.2181000000000000    0.7113999999999999 # Pu67
-  0.5701000000000003    0.2946999999999999    0.9500000000000000 # Pu68
-  0.4226000000000004    0.2854999999999999    0.8653999999999998 # Pu69
-  0.5875000000000001    0.2819000000000000    0.7885999999999999 # Pu70
-  0.0701000000000000    0.7947000000000003    0.4500000000000000 # Pu71
-  0.9226000000000001    0.7855000000000004    0.3654000000000000 # Pu72
-  0.0875000000000003    0.7819000000000002    0.2886000000000000 # Pu73
-  0.0000000000000000    0.5000000000000000    0.4243999999999999 # Pu74
-  0.0000000000000000    0.5000000000000001    0.3344000000000000 # Pu75
-  0.1586000000000003    0.3414000000000003    0.4999999999999999 # Pu76
-  0.2947000000000003    0.5701000000000001    0.4500000000000000 # Pu77
-  0.2855000000000003    0.4226000000000002    0.3654000000000000 # Pu78
-  0.2819000000000004    0.5875000000000000    0.2886000000000000 # Pu79
-  0.7947000000000005    0.0701000000000000    0.9500000000000000 # Pu80
-  0.7855000000000006    0.9226000000000002    0.8653999999999998 # Pu81
-  0.7819000000000003    0.0875000000000000    0.7885999999999999 # Pu82
-  0.7053000000000003    0.4299000000000001    0.5499999999999998 # Pu83
-  0.7145000000000001    0.5774000000000004    0.6346000000000001 # Pu84
-  0.7181000000000002    0.4125000000000001    0.7113999999999999 # Pu85
-  0.2053000000000000    0.9299000000000006    0.0500000000000000 # Pu86
-  0.2144999999999999    0.0773999999999999    0.1346000000000000 # Pu87
-  0.2181000000000004    0.9125000000000001    0.2114000000000000 # Pu88
-  0.7053000000000003    0.4299000000000001    0.4500000000000000 # Pu89
-  0.7145000000000001    0.5773999999999999    0.3654000000000000 # Pu90
-  0.7181000000000002    0.4125000000000003    0.2886000000000000 # Pu91
-  0.2053000000000004    0.9299000000000002    0.9500000000000000 # Pu92
-  0.2145000000000004    0.0774000000000000    0.8653999999999998 # Pu93
-  0.2181000000000004    0.9125000000000003    0.7885999999999999 # Pu94
-  0.2947000000000003    0.5701000000000005    0.5499999999999998 # Pu95
-  0.2855000000000003    0.4226000000000001    0.6346000000000001 # Pu96
-  0.2819000000000004    0.5875000000000002    0.7113999999999999 # Pu97
-  0.7947000000000001    0.0701000000000000    0.0500000000000000 # Pu98
-  0.7855000000000001    0.9226000000000000    0.1346000000000000 # Pu99
-  0.7819000000000003    0.0875000000000002    0.2114000000000000 # Pu100
-  0.4299000000000003    0.2947000000000001    0.4500000000000000 # Pu101
-  0.5774000000000001    0.2854999999999997    0.3654000000000000 # Pu102
-  0.4125000000000004    0.2819000000000003    0.2886000000000000 # Pu103
-  0.9299000000000006    0.7947000000000001    0.9500000000000000 # Pu104
-  0.0774000000000004    0.7855000000000002    0.8653999999999998 # Pu105
-  0.9125000000000002    0.7819000000000004    0.7885999999999999 # Pu106
-  0.5701000000000003    0.7053000000000005    0.5499999999999998 # Pu107
-  0.4226000000000004    0.7145000000000004    0.6346000000000001 # Pu108
-  0.5875000000000006    0.7181000000000003    0.7113999999999999 # Pu109
-  0.0701000000000000    0.2052999999999999    0.0500000000000000 # Pu110
-  0.9226000000000001    0.2144999999999999    0.1346000000000000 # Pu111
-  0.0875000000000003    0.2180999999999998    0.2114000000000000 # Pu112
-  0.5701000000000003    0.7053000000000000    0.4500000000000000 # Pu113
-  0.4226000000000004    0.7144999999999999    0.3654000000000000 # Pu114
-  0.5875000000000001    0.7181000000000001    0.2886000000000000 # Pu115
-  0.0701000000000005    0.2053000000000000    0.9500000000000000 # Pu116
-  0.9226000000000006    0.2144999999999999    0.8653999999999998 # Pu117
-  0.0875000000000003    0.2181000000000000    0.7885999999999999 # Pu118
-  0.4299000000000003    0.2947000000000000    0.5499999999999998 # Pu119
-  0.5774000000000001    0.2855000000000000    0.6346000000000001 # Pu120
-  0.4125000000000004    0.2819000000000001    0.7113999999999999 # Pu121
-  0.9299000000000006    0.7947000000000001    0.0500000000000000 # Pu122
-  0.0773999999999999    0.7855000000000000    0.1346000000000000 # Pu123
-  0.9125000000000002    0.7819000000000002    0.2114000000000000 # Pu124
-  0.0000000000000000    0.0000000000000000    0.0000000000000000 # Rh1
-  0.0000000000000000   -0.0000000000000001    0.2499999999999999 # Rh2
-  0.0000000000000000    0.0000000000000000    0.0940000000000001 # Rh3
-  0.0000000000000000   -0.0000000000000001    0.1733999999999999 # Rh4
-  0.4035000000000000    0.9035000000000002    0.0000000000000000 # Rh5
-  0.1812000000000002    0.6812000000000005    0.0726000000000000 # Rh6
-  0.3417000000000004    0.8417000000000001    0.1269000000000001 # Rh7
-  0.1536000000000003    0.6536000000000000    0.2109000000000001 # Rh8
-  0.5000000000000002    0.5000000000000000    0.4999999999999999 # Rh9
-  0.5000000000000002    0.4999999999999999    0.7500000000000000 # Rh10
-  0.5000000000000002    0.4999999999999999    0.5939999999999999 # Rh11
-  0.5000000000000002    0.4999999999999999    0.6734000000000001 # Rh12
-  0.9035000000000002    0.4034999999999997    0.4999999999999999 # Rh13
-  0.6812000000000005    0.1811999999999999    0.5726000000000000 # Rh14
-  0.8417000000000002    0.3417000000000002    0.6268999999999999 # Rh15
-  0.6536000000000001    0.1536000000000000    0.7108999999999999 # Rh16
-  0.0000000000000000    0.0000000000000001    0.7500000000000000 # Rh17
-  0.0000000000000000    0.0000000000000000    0.9059999999999999 # Rh18
-  0.0000000000000000    0.0000000000000001    0.8266000000000000 # Rh19
-  0.5965000000000000    0.0965000000000003    0.0000000000000000 # Rh20
-  0.8188000000000004    0.3188000000000001    0.9273999999999998 # Rh21
-  0.6583000000000006    0.1582999999999999    0.8731000000000000 # Rh22
-  0.8464000000000003    0.3464000000000000    0.7890999999999999 # Rh23
-  0.5000000000000002    0.5000000000000001    0.2499999999999999 # Rh24
-  0.5000000000000002    0.5000000000000000    0.4060000000000000 # Rh25
-  0.5000000000000002    0.5000000000000001    0.3265999999999999 # Rh26
-  0.0965000000000003    0.5965000000000004    0.4999999999999999 # Rh27
-  0.3188000000000001    0.8188000000000002    0.4274000000000000 # Rh28
-  0.1583000000000003    0.6583000000000003    0.3731000000000000 # Rh29
-  0.3464000000000004    0.8464000000000002    0.2891000000000001 # Rh30
-  0.0965000000000003    0.4035000000000000    0.0000000000000000 # Rh31
-  0.3188000000000001    0.1812000000000001    0.0726000000000000 # Rh32
-  0.1583000000000003    0.3416999999999999    0.1269000000000001 # Rh33
-  0.3464000000000004    0.1536000000000002    0.2109000000000001 # Rh34
-  0.5965000000000006    0.9035000000000000    0.4999999999999999 # Rh35
-  0.8188000000000004    0.6812000000000002    0.5726000000000000 # Rh36
-  0.6583000000000006    0.8416999999999999    0.6268999999999999 # Rh37
-  0.8464000000000003    0.6536000000000003    0.7108999999999999 # Rh38
-  0.9035000000000002    0.5965000000000000    0.0000000000000000 # Rh39
-  0.6812000000000005    0.8188000000000000    0.9273999999999998 # Rh40
-  0.8417000000000002    0.6583000000000001    0.8731000000000000 # Rh41
-  0.6536000000000006    0.8464000000000003    0.7890999999999999 # Rh42
-  0.1812000000000002    0.3187999999999999    0.4274000000000000 # Rh43
-  0.3416999999999999    0.1583000000000001    0.3731000000000000 # Rh44
-  0.1536000000000003    0.3464000000000003    0.2891000000000001 # Rh45
-  0.8188000000000004    0.3188000000000001    0.0726000000000000 # Rh46
-  0.6583000000000001    0.1583000000000002    0.1269000000000001 # Rh47
-  0.8464000000000003    0.3464000000000003    0.2109000000000001 # Rh48
-  0.3188000000000001    0.8188000000000002    0.5726000000000000 # Rh49
-  0.1583000000000003    0.6583000000000002    0.6268999999999999 # Rh50
-  0.3464000000000004    0.8464000000000003    0.7108999999999999 # Rh51
-  0.1812000000000002    0.6812000000000000    0.9273999999999998 # Rh52
-  0.3417000000000004    0.8417000000000003    0.8731000000000000 # Rh53
-  0.1536000000000003    0.6536000000000003    0.7890999999999999 # Rh54
-  0.6812000000000005    0.1812000000000000    0.4274000000000000 # Rh55
-  0.8417000000000002    0.3416999999999998    0.3731000000000000 # Rh56
-  0.6536000000000001    0.1536000000000002    0.2891000000000001 # Rh57
-  0.6812000000000005    0.8188000000000004    0.0726000000000000 # Rh58
-  0.8417000000000002    0.6583000000000000    0.1269000000000001 # Rh59
-  0.6536000000000001    0.8464000000000002    0.2109000000000001 # Rh60
-  0.1812000000000002    0.3187999999999999    0.5726000000000000 # Rh61
-  0.3416999999999999    0.1583000000000000    0.6268999999999999 # Rh62
-  0.1536000000000003    0.3464000000000001    0.7108999999999999 # Rh63
-  0.3188000000000001    0.1812000000000002    0.9273999999999998 # Rh64
-  0.1583000000000003    0.3417000000000000    0.8731000000000000 # Rh65
-  0.3464000000000004    0.1535999999999999    0.7890999999999999 # Rh66
-  0.8188000000000004    0.6812000000000002    0.4274000000000000 # Rh67
-  0.6583000000000006    0.8417000000000000    0.3731000000000000 # Rh68
-  0.8464000000000003    0.6536000000000000    0.2891000000000001 # Rh69
-  0.0000000000000000   -0.0000000000000002    0.4999999999999999 # Rh70
-  0.0000000000000000   -0.0000000000000002    0.4060000000000000 # Rh71
-  0.0000000000000000   -0.0000000000000002    0.3265999999999999 # Rh72
-  0.4035000000000005    0.0965000000000000    0.4999999999999999 # Rh73
-  0.5000000000000002    0.5000000000000002    0.0000000000000000 # Rh74
-  0.5000000000000002    0.4999999999999998    0.9059999999999999 # Rh75
-  0.5000000000000002    0.4999999999999998    0.8266000000000000 # Rh76
-  0.0000000000000000   -0.0000000000000003    0.5939999999999999 # Rh77
-  0.0000000000000000    0.0000000000000002    0.6734000000000001 # Rh78
-  0.5000000000000002    0.5000000000000002    0.0940000000000001 # Rh79
-  0.5000000000000002    0.5000000000000001    0.1733999999999999 # Rh80
diff --git a/test/functional/python/data/tetragonal/POSCAR-140-2 b/test/functional/python/data/tetragonal/POSCAR-140-2
deleted file mode 100644
index 3142ef7d2..000000000
--- a/test/functional/python/data/tetragonal/POSCAR-140-2
+++ /dev/null
@@ -1,39 +0,0 @@
-$cell vectors
-1.0
- 11.0119948183940206    0.0000000000000000    0.0000000000000000
-  0.0000000000000000   11.0119948183940206    0.0000000000000000
-  0.0000000000000000    0.0000000000000000    5.7269973052072745
- 20 12
-Direct
-  0.0000000000000000    0.4999999999999998    0.2499999999999998 # Pu1
-  0.0845000000000001    0.2183999999999998    0.0000000000000000 # Pu2
-  0.4999999999999998    0.0000000000000000    0.7500000000000001 # Pu3
-  0.5844999999999998    0.7184000000000000    0.5000000000000006 # Pu4
-  0.0000000000000000    0.4999999999999998    0.7500000000000001 # Pu5
-  0.9155000000000000    0.7815999999999997    0.0000000000000000 # Pu6
-  0.4999999999999998    0.0000000000000000    0.2499999999999998 # Pu7
-  0.4154999999999998    0.2816000000000000    0.5000000000000006 # Pu8
-  0.7815999999999997    0.0845000000000001    0.0000000000000000 # Pu9
-  0.2816000000000000    0.5844999999999998    0.5000000000000006 # Pu10
-  0.2183999999999998    0.9155000000000000    0.0000000000000000 # Pu11
-  0.7184000000000000    0.4154999999999998    0.5000000000000006 # Pu12
-  0.0845000000000001    0.7815999999999997    0.5000000000000006 # Pu13
-  0.5844999999999998    0.2816000000000000    0.0000000000000000 # Pu14
-  0.9155000000000000    0.2183999999999998    0.5000000000000006 # Pu15
-  0.4155000000000001    0.7184000000000000    0.0000000000000000 # Pu16
-  0.2183999999999998    0.0845000000000001    0.5000000000000006 # Pu17
-  0.7184000000000000    0.5844999999999998    0.0000000000000000 # Pu18
-  0.7815999999999997    0.9155000000000000    0.5000000000000006 # Pu19
-  0.2816000000000000    0.4154999999999998    0.0000000000000000 # Pu20
-  0.0000000000000000    0.0000000000000000    0.2499999999999998 # Ir1
-  0.1582999999999998    0.6583000000000000    0.0000000000000000 # Ir2
-  0.4999999999999998    0.4999999999999998    0.7500000000000001 # Ir3
-  0.6583000000000000    0.1583000000000003    0.5000000000000006 # Ir4
-  0.0000000000000000    0.0000000000000000    0.7500000000000001 # Ir5
-  0.8416999999999997    0.3417000000000000    0.0000000000000000 # Ir6
-  0.4999999999999998    0.4999999999999998    0.2499999999999998 # Ir7
-  0.3417000000000000    0.8416999999999997    0.5000000000000006 # Ir8
-  0.3417000000000000    0.1582999999999998    0.0000000000000000 # Ir9
-  0.8416999999999997    0.6583000000000000    0.5000000000000006 # Ir10
-  0.6583000000000000    0.8416999999999997    0.0000000000000000 # Ir11
-  0.1583000000000003    0.3417000000000000    0.5000000000000006 # Ir12
diff --git a/test/functional/python/data/tetragonal/POSCAR-141 b/test/functional/python/data/tetragonal/POSCAR-141
deleted file mode 100644
index 559809a53..000000000
--- a/test/functional/python/data/tetragonal/POSCAR-141
+++ /dev/null
@@ -1,31 +0,0 @@
-$cell vectors
-1.0
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-  0.0000000000000000    7.1771966228276014    0.0000000000000000
-  0.0000000000000000    0.0000000000000000    6.3288970219881859
- 4 4 16
-Direct
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-  0.4999999999999996    0.4999999999999996    0.4999999999999997 # Tb2
-  0.0000000000000000    0.4999999999999996    0.2500000000000002 # Tb3
-  0.4999999999999996    0.0000000000000000    0.7499999999999999 # Tb4
-  0.0000000000000000    0.0000000000000000    0.4999999999999997 # V1
-  0.4999999999999996    0.4999999999999996    0.0000000000000000 # V2
-  0.4999999999999996    0.0000000000000000    0.2500000000000002 # V3
-  0.0000000000000000    0.4999999999999996    0.7499999999999999 # V4
-  0.0000000000000000    0.1850000000000000    0.3260000000000000 # O1
-  0.5000000000000003    0.6850000000000002    0.8259999999999995 # O2
-  0.8149999999999999    0.4999999999999996    0.5760000000000002 # O3
-  0.3149999999999996    0.0000000000000000    0.0759999999999997 # O4
-  0.0000000000000000    0.8149999999999999    0.3260000000000000 # O5
-  0.4999999999999996    0.3150000000000004    0.8259999999999995 # O6
-  0.1850000000000000    0.4999999999999996    0.5760000000000002 # O7
-  0.6849999999999995    0.0000000000000000    0.0759999999999997 # O8
-  0.1850000000000000    0.0000000000000000    0.6740000000000000 # O9
-  0.6849999999999995    0.4999999999999996    0.1739999999999997 # O10
-  0.8149999999999999    0.0000000000000000    0.6740000000000000 # O11
-  0.3149999999999996    0.4999999999999996    0.1739999999999997 # O12
-  0.0000000000000000    0.3150000000000004    0.9239999999999995 # O13
-  0.4999999999999996    0.8149999999999999    0.4239999999999999 # O14
-  0.0000000000000000    0.6850000000000002    0.9239999999999995 # O15
-  0.4999999999999996    0.1850000000000000    0.4239999999999999 # O16
diff --git a/test/functional/python/data/tetragonal/POSCAR-141-2 b/test/functional/python/data/tetragonal/POSCAR-141-2
deleted file mode 100644
index 450f0250c..000000000
--- a/test/functional/python/data/tetragonal/POSCAR-141-2
+++ /dev/null
@@ -1,71 +0,0 @@
-$cell vectors
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-  0.0000000000000000    6.9012967526500741    0.0000000000000000
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- 16 48
-Direct
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-  0.5000000000000000    0.5000000000000000    0.0000000000000000 # U4
-  0.0000000000000000    0.7500000000000007    0.9381999999999999 # U5
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-  0.2500000000000000    0.7500000000000007    0.7499999999999999 # U8
-  0.5000000000000000    0.2500000000000000    0.8118000000000000 # U9
-  0.7500000000000000    0.2500000000000000    0.2500000000000001 # U10
-  0.0000000000000000    0.2500000000000000    0.6882000000000000 # U11
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-  0.5000000000000000    0.0000000000000000    0.0000000000000000 # U14
-  0.2500000000000000    0.2500000000000000    0.2500000000000001 # U15
-  0.7500000000000007    0.7500000000000007    0.7499999999999999 # U16
-  0.0000000000000000    0.9476000000000006    0.4073000000000001 # O1
-  0.0000000000000000    0.0496000000000004    0.2645000000000000 # O2
-  0.0000000000000000    0.5100000000000001    0.0659999999999999 # O3
-  0.5000000000000000    0.4476000000000006    0.9072999999999999 # O4
-  0.5000000000000000    0.5496000000000004    0.7645000000000000 # O5
-  0.5000000000000000    0.0100000000000002    0.5660000000000001 # O6
-  0.0000000000000000    0.0524000000000002    0.5926999999999999 # O7
-  0.0000000000000000    0.9504000000000002    0.7355000000000003 # O8
-  0.0000000000000000    0.4900000000000006    0.9340000000000001 # O9
-  0.5000000000000000    0.5524000000000002    0.0927000000000000 # O10
-  0.5000000000000000    0.4504000000000004    0.2355000000000001 # O11
-  0.5000000000000000    0.9900000000000005    0.4340000000000000 # O12
-  0.3024000000000002    0.7500000000000007    0.6573000000000002 # O13
-  0.2004000000000003    0.7500000000000007    0.5145000000000002 # O14
-  0.7400000000000005    0.7500000000000007    0.3160000000000001 # O15
-  0.8024000000000001    0.2500000000000000    0.1573000000000001 # O16
-  0.7004000000000001    0.2500000000000000    0.0145000000000000 # O17
-  0.2400000000000006    0.2500000000000000    0.8159999999999998 # O18
-  0.6975999999999998    0.2500000000000000    0.3427000000000001 # O19
-  0.7996000000000005    0.2500000000000000    0.4854999999999999 # O20
-  0.2600000000000002    0.2500000000000000    0.6840000000000001 # O21
-  0.1976000000000006    0.7500000000000007    0.8426999999999999 # O22
-  0.2996000000000004    0.7500000000000007    0.9855000000000002 # O23
-  0.7600000000000002    0.7500000000000000    0.1839999999999999 # O24
-  0.0000000000000000    0.5524000000000002    0.4073000000000001 # O25
-  0.0000000000000000    0.4504000000000004    0.2645000000000000 # O26
-  0.0000000000000000    0.9900000000000005    0.0659999999999999 # O27
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-  0.0000000000000000    0.4476000000000006    0.5926999999999999 # O31
-  0.0000000000000000    0.5496000000000004    0.7355000000000003 # O32
-  0.0000000000000000    0.0100000000000002    0.9340000000000001 # O33
-  0.5000000000000000    0.9476000000000006    0.0927000000000000 # O34
-  0.5000000000000000    0.0496000000000004    0.2355000000000001 # O35
-  0.5000000000000000    0.5100000000000001    0.4340000000000000 # O36
-  0.1975999999999998    0.2500000000000000    0.1573000000000001 # O37
-  0.2996000000000004    0.2500000000000000    0.0145000000000000 # O38
-  0.7600000000000002    0.2500000000000000    0.8159999999999998 # O39
-  0.6976000000000006    0.7500000000000007    0.6573000000000002 # O40
-  0.7996000000000005    0.7500000000000007    0.5145000000000002 # O41
-  0.2600000000000002    0.7500000000000007    0.3160000000000001 # O42
-  0.8024000000000001    0.7500000000000007    0.8426999999999999 # O43
-  0.7004000000000001    0.7500000000000007    0.9855000000000002 # O44
-  0.2399999999999998    0.7500000000000000    0.1839999999999999 # O45
-  0.3024000000000002    0.2500000000000000    0.3427000000000001 # O46
-  0.2004000000000003    0.2500000000000000    0.4854999999999999 # O47
-  0.7400000000000005    0.2500000000000000    0.6840000000000001 # O48
diff --git a/test/functional/python/data/tetragonal/POSCAR-142 b/test/functional/python/data/tetragonal/POSCAR-142
deleted file mode 100644
index 964eb791a..000000000
--- a/test/functional/python/data/tetragonal/POSCAR-142
+++ /dev/null
@@ -1,239 +0,0 @@
-$cell vectors
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- 8 16 80 128
-Direct
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-  0.7401000000000001    0.5000000000000000    0.7499999999999999 # P2
-  0.7598999999999999    0.0000000000000000    0.7499999999999999 # P3
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-  0.7450000000000001    0.1899999999999998    0.1469999999999999 # H90
-  0.7500000000000001    0.3230000000000000    0.1040000000000000 # H91
-  0.8289999999999998    0.0950000000000002    0.2910000000000000 # H92
-  0.0560000000000002    0.6910000000000004    0.7480000000000000 # H93
-  0.2450000000000001    0.6900000000000004    0.6469999999999999 # H94
-  0.2500000000000000    0.8230000000000002    0.6040000000000001 # H95
-  0.3289999999999999    0.5950000000000002    0.7909999999999997 # H96
-  0.5590000000000002    0.3060000000000002    1.0019999999999998 # H97
-  0.5600000000000003    0.4950000000000001    0.1030000000000000 # H98
-  0.4270000000000000    0.5000000000000000    0.1459999999999999 # H99
-  0.6549999999999999    0.5790000000000000    0.9590000000000000 # H100
-  0.0590000000000002    0.8060000000000002    0.5020000000000001 # H101
-  1.0599999999999996   -0.0049999999999999    0.6030000000000000 # H102
-  0.9269999999999998    0.0000000000000000    0.6460000000000001 # H103
-  0.1549999999999998    0.0789999999999999    0.4589999999999999 # H104
-  0.4409999999999999    0.6939999999999998   -0.0020000000000001 # H105
-  0.4399999999999999    0.5049999999999999    0.8970000000000001 # H106
-  0.5730000000000000    0.5000000000000000    0.8539999999999999 # H107
-  0.3450000000000001    0.4210000000000002    0.0410000000000001 # H108
- -0.0589999999999997    0.1940000000000003    0.4979999999999999 # H109
- -0.0599999999999997    1.0049999999999999    0.3970000000000001 # H110
-  0.0730000000000000    1.0000000000000000    0.3539999999999999 # H111
-  0.8449999999999998    0.9209999999999999    0.5409999999999998 # H112
-  0.4410000000000003    0.1940000000000003    1.0019999999999998 # H113
-  0.4399999999999999    1.0049999999999999    0.1030000000000000 # H114
-  0.5730000000000000    1.0000000000000000    0.1459999999999999 # H115
-  0.3450000000000001    0.9209999999999999    0.9590000000000000 # H116
- -0.0589999999999997    0.6939999999999998    0.5020000000000001 # H117
- -0.0599999999999997    0.5049999999999999    0.6030000000000000 # H118
-  0.0730000000000000    0.5000000000000000    0.6460000000000001 # H119
-  0.8449999999999998    0.4210000000000002    0.4589999999999999 # H120
-  0.5590000000000002    0.8060000000000002   -0.0020000000000001 # H121
-  0.5600000000000003   -0.0049999999999999    0.8970000000000001 # H122
-  0.4270000000000000    0.0000000000000000    0.8539999999999999 # H123
-  0.6549999999999999    0.0789999999999999    0.0410000000000001 # H124
-  0.0590000000000002    0.3060000000000002    0.4979999999999999 # H125
-  1.0599999999999996    0.4950000000000001    0.3970000000000001 # H126
-  0.9269999999999998    0.5000000000000000    0.3539999999999999 # H127
-  0.1550000000000003    0.5790000000000000    0.5409999999999998 # H128
diff --git a/test/functional/python/data/tetragonal/POSCAR-142-2 b/test/functional/python/data/tetragonal/POSCAR-142-2
deleted file mode 100644
index 890daf339..000000000
--- a/test/functional/python/data/tetragonal/POSCAR-142-2
+++ /dev/null
@@ -1,103 +0,0 @@
-$cell vectors
-1.0
- 12.2839942198648870    0.0000000000000000    0.0000000000000000
-  0.0000000000000000   12.2839942198648870    0.0000000000000000
-  0.0000000000000000    0.0000000000000000   23.5819889036839534
- 64 32
-Direct
-  0.0000000000000000    0.2499999999999998    0.0047000000000000 # I1
-  0.2619999999999997    0.0000000000000000    0.2500000000000000 # I2
-  0.0113000000000000    0.9993000000000002    0.1279000000000000 # I3
-  0.5000000000000001    0.7500000000000003    0.5047000000000001 # I4
-  0.7620000000000001    0.5000000000000001    0.7500000000000000 # I5
-  0.5113000000000000    0.4993000000000001    0.6279000000000001 # I6
-  0.0000000000000000    0.7500000000000003    0.9953000000000002 # I7
-  0.7379999999999999    1.0000000000000000    0.7500000000000000 # I8
-  0.9887000000000001    0.0007000000000003    0.8721000000000003 # I9
-  0.5000000000000001    0.2499999999999998    0.4953000000000002 # I10
-  0.2379999999999999    0.5000000000000001    0.2500000000000000 # I11
-  0.4887000000000000    0.5006999999999995    0.3721000000000001 # I12
-  0.0000000000000000    0.7499999999999997    0.2547000000000000 # I13
-  0.2499999999999998    0.0119999999999999    0.4999999999999999 # I14
-  0.2507000000000001    0.7613000000000002    0.3779000000000000 # I15
-  0.5000000000000001    0.2499999999999998    0.7547000000000001 # I16
-  0.7500000000000003    0.5119999999999999    0.0000000000000000 # I17
-  0.7506999999999998    0.2613000000000002    0.8779000000000001 # I18
-  0.0000000000000000    0.2500000000000002    0.7453000000000001 # I19
-  0.7500000000000003    0.9879999999999998    0.4999999999999999 # I20
-  0.7492999999999999    0.2386999999999997    0.6221000000000001 # I21
-  0.5000000000000001    0.7499999999999997    0.2453000000000000 # I22
-  0.2499999999999998    0.4879999999999996    0.0000000000000000 # I23
-  0.2492999999999999    0.7386999999999998    0.1220999999999999 # I24
-  0.7379999999999999    0.4999999999999996    0.2500000000000000 # I25
-  0.9887000000000001    0.5006999999999995    0.1279000000000000 # I26
-  0.2379999999999999    0.0000000000000000    0.7500000000000000 # I27
-  0.4887000000000000    0.0006999999999999    0.6279000000000001 # I28
-  0.2620000000000001    0.5000000000000001    0.7500000000000000 # I29
-  0.0113000000000000    0.4993000000000001    0.8721000000000003 # I30
-  0.7620000000000001    0.9999999999999997    0.2500000000000000 # I31
-  0.5113000000000000    0.9993000000000002    0.3721000000000001 # I32
-  0.2500000000000002    0.9879999999999998    0.0000000000000000 # I33
-  0.2492999999999999    0.2387000000000002    0.8779000000000001 # I34
-  0.7500000000000003    0.4879999999999996    0.4999999999999999 # I35
-  0.7492999999999999    0.7386999999999998    0.3779000000000000 # I36
-  0.7499999999999997    0.0119999999999999    0.0000000000000000 # I37
-  0.7507000000000000    0.7612999999999999    0.1220999999999999 # I38
-  0.2500000000000002    0.5119999999999999    0.4999999999999999 # I39
-  0.2507000000000001    0.2612999999999998    0.6221000000000001 # I40
-  0.0000000000000004    0.7499999999999997    0.4953000000000002 # I41
-  0.0113000000000000    0.0006999999999999    0.3721000000000001 # I42
-  0.5000000000000001    0.2500000000000002    0.9953000000000002 # I43
-  0.5113000000000000    0.5006999999999998    0.8721000000000003 # I44
-  0.0000000000000000    0.2499999999999998    0.5047000000000001 # I45
-  0.9887000000000001    0.9993000000000002    0.6279000000000001 # I46
-  0.5000000000000001    0.7499999999999997    0.0047000000000000 # I47
-  0.4887000000000000    0.4992999999999996    0.1279000000000000 # I48
-  0.4887000000000000    0.9993000000000002    0.8721000000000003 # I49
-  0.9887000000000001    0.4992999999999992    0.3721000000000001 # I50
-  0.5113000000000000    0.0006999999999999    0.1279000000000000 # I51
-  0.0113000000000000    0.5006999999999998    0.6279000000000001 # I52
-  0.0000000000000000    0.2499999999999998    0.2453000000000000 # I53
-  0.7492999999999999    0.2612999999999998    0.1220999999999999 # I54
-  0.5000000000000001    0.7499999999999997    0.7453000000000001 # I55
-  0.2492999999999999    0.7612999999999999    0.6221000000000001 # I56
-  0.0000000000000000    0.7500000000000003    0.7547000000000001 # I57
-  0.2507000000000001    0.7386999999999998    0.8779000000000001 # I58
-  0.5000000000000001    0.2499999999999998    0.2547000000000000 # I59
-  0.7507000000000000    0.2386999999999997    0.3779000000000000 # I60
-  0.2506999999999997    0.2387000000000002    0.1220999999999999 # I61
-  0.7507000000000000    0.7386999999999998    0.6221000000000001 # I62
-  0.7492999999999999    0.7612999999999999    0.8779000000000001 # I63
-  0.2492999999999999    0.2612999999999998    0.3779000000000000 # I64
-  0.3749000000000000    0.3625000000000001    0.0626999999999999 # Zn1
-  0.8748999999999999    0.8625000000000002    0.5627000000000001 # Zn2
-  0.6251000000000005    0.6375000000000000    0.9373000000000000 # Zn3
-  0.1251000000000001    0.1375000000000000    0.4373000000000001 # Zn4
-  0.8874999999999998    0.1248999999999997    0.3126999999999999 # Zn5
-  0.3875000000000001    0.6249000000000001    0.8127000000000002 # Zn6
-  0.1125000000000003    0.8750999999999998    0.6873000000000000 # Zn7
-  0.6124999999999998    0.3750999999999998    0.1873000000000000 # Zn8
-  0.6251000000000001    0.1375000000000000    0.0626999999999999 # Zn9
-  0.1251000000000001    0.6375000000000000    0.5627000000000001 # Zn10
-  0.3749000000000003    0.8625000000000002    0.9373000000000000 # Zn11
-  0.8748999999999999    0.3624999999999995    0.4373000000000001 # Zn12
-  0.6125000000000003    0.8750999999999998    0.8127000000000002 # Zn13
-  0.1124999999999998    0.3750999999999998    0.3126999999999999 # Zn14
-  0.3874999999999997    0.1249000000000001    0.1873000000000000 # Zn15
-  0.8875000000000002    0.6248999999999997    0.6873000000000000 # Zn16
-  0.3749000000000000    0.6375000000000000    0.4373000000000001 # Zn17
-  0.8748999999999999    0.1375000000000004    0.9373000000000000 # Zn18
-  0.6251000000000001    0.3624999999999995    0.5627000000000001 # Zn19
-  0.1251000000000001    0.8625000000000002    0.0626999999999999 # Zn20
-  0.1251000000000001    0.3625000000000001    0.9373000000000000 # Zn21
-  0.6251000000000001    0.8625000000000004    0.4373000000000001 # Zn22
-  0.8748999999999999    0.6374999999999995    0.0626999999999999 # Zn23
-  0.3749000000000000    0.1375000000000000    0.5627000000000001 # Zn24
-  0.1124999999999998    0.6248999999999997    0.1873000000000000 # Zn25
-  0.6124999999999998    0.1248999999999997    0.6873000000000000 # Zn26
-  0.8875000000000002    0.3750999999999998    0.8127000000000002 # Zn27
-  0.3875000000000001    0.8750999999999998    0.3126999999999999 # Zn28
-  0.8874999999999998    0.8750999999999998    0.1873000000000000 # Zn29
-  0.3874999999999997    0.3750999999999998    0.6873000000000000 # Zn30
-  0.1125000000000003    0.1249000000000001    0.8127000000000002 # Zn31
-  0.6125000000000003    0.6248999999999997    0.3126999999999999 # Zn32
diff --git a/test/functional/python/data/tetragonal/POSCAR-142-3 b/test/functional/python/data/tetragonal/POSCAR-142-3
deleted file mode 100644
index 474149da9..000000000
--- a/test/functional/python/data/tetragonal/POSCAR-142-3
+++ /dev/null
@@ -1,95 +0,0 @@
-Li[12+8]La12Ta8O48
-   1.00000000000000
-     -6.4032700000000000     6.4032700000000000     6.4032700000000000
-      6.4032700000000000    -6.4032700000000000     6.4032700000000000
-      6.4032700000000000     6.4032700000000000    -6.4032700000000000
-  20  12   8  48
-Direct
-  0.2500000000000000  0.6250000000000000  0.3750000000000000
-  0.7500000000000000  0.8750000000000000  0.1250000000000000
-  0.3750000000000000  0.2500000000000000  0.6250000000000000
-  0.1250000000000000  0.7500000000000000  0.8750000000000000
-  0.6250000000000000  0.3750000000000000  0.2500000000000000
-  0.8750000000000000  0.1250000000000000  0.7500000000000000
-  0.6250000000000000  0.7500000000000000  0.3750000000000000
-  0.8750000000000000  0.2500000000000000  0.1250000000000000
-  0.7500000000000000  0.3750000000000000  0.6250000000000000
-  0.2500000000000000  0.1250000000000000  0.8750000000000000
-  0.1250000000000000  0.8750000000000000  0.2500000000000000
-  0.3750000000000000  0.6250000000000000  0.7500000000000000
-  0.6875000000000000  0.8125000000000000  0.2500000000000000
-  0.4375000000000000  0.6875000000000000  0.3750000000000000
-  0.8125000000000000  0.0625000000000000  0.1250000000000000
-  0.0625000000000000  0.4375000000000000  0.2500000000000000
-  0.3125000000000000  0.1875000000000000  0.7500000000000000
-  0.5625000000000000  0.3125000000000000  0.6250000000000000
-  0.1875000000000000  0.9375000000000000  0.8750000000000000
-  0.9375000000000000  0.5625000000000000  0.7500000000000000
-  0.2500000000000000  0.3750000000000000  0.1250000000000000
-  0.7500000000000000  0.1250000000000000  0.3750000000000000
-  0.1250000000000000  0.2500000000000000  0.3750000000000000
-  0.3750000000000000  0.7500000000000000  0.1250000000000000
-  0.3750000000000000  0.1250000000000000  0.2500000000000000
-  0.1250000000000000  0.3750000000000000  0.7500000000000000
-  0.7500000000000000  0.6250000000000000  0.8750000000000000
-  0.2500000000000000  0.8750000000000000  0.6250000000000000
-  0.8750000000000000  0.7500000000000000  0.6250000000000000
-  0.6250000000000000  0.2500000000000000  0.8750000000000000
-  0.6250000000000000  0.8750000000000000  0.7500000000000000
-  0.8750000000000000  0.6250000000000000  0.2500000000000000
-  0.0000000000000000  0.0000000000000000  0.0000000000000000
-  0.5000000000000000  0.0000000000000000  0.5000000000000000
-  0.0000000000000000  0.5000000000000000  0.5000000000000000
-  0.5000000000000000  0.5000000000000000  0.0000000000000000
-  0.5000000000000000  0.0000000000000000  0.0000000000000000
-  0.5000000000000000  0.5000000000000000  0.5000000000000000
-  0.0000000000000000  0.0000000000000000  0.5000000000000000
-  0.0000000000000000  0.5000000000000000  0.0000000000000000
-  0.3045800000000000  0.4785900000000000  0.3852900000000000
-  0.5933000000000000  0.9192900000000000  0.1147100000000000
-  0.9067000000000000  0.0214100000000000  0.3259900000000000
-  0.1954200000000000  0.5807100000000000  0.1740100000000000
-  0.3852900000000000  0.3045800000000000  0.4785900000000000
-  0.1147100000000000  0.5933000000000000  0.9192900000000000
-  0.3259900000000000  0.9067000000000000  0.0214100000000000
-  0.1740100000000000  0.1954200000000000  0.5807100000000000
-  0.4785900000000000  0.3852900000000000  0.3045800000000000
-  0.9192900000000000  0.1147100000000000  0.5933000000000000
-  0.0214100000000000  0.3259900000000000  0.9067000000000000
-  0.5807100000000000  0.1740100000000000  0.1954200000000000
-  0.5807100000000000  0.9067000000000000  0.3852900000000000
-  0.0214100000000000  0.1954200000000000  0.1147100000000000
-  0.9192900000000000  0.3045800000000000  0.3259900000000000
-  0.4785900000000000  0.5933000000000000  0.1740100000000000
-  0.5933000000000000  0.1740100000000000  0.4785900000000000
-  0.3045800000000000  0.3259900000000000  0.9192900000000000
-  0.1954200000000000  0.1147100000000000  0.0214100000000000
-  0.9067000000000000  0.3852900000000000  0.5807100000000000
-  0.3259900000000000  0.9192900000000000  0.3045800000000000
-  0.1740100000000000  0.4785900000000000  0.5933000000000000
-  0.3852900000000000  0.5807100000000000  0.9067000000000000
-  0.1147100000000000  0.0214100000000000  0.1954200000000000
-  0.6954200000000000  0.5214100000000000  0.6147100000000000
-  0.4067000000000000  0.0807100000000000  0.8852900000000000
-  0.0933000000000000  0.9785900000000000  0.6740100000000000
-  0.8045800000000000  0.4192900000000000  0.8259900000000000
-  0.6147100000000000  0.6954200000000000  0.5214100000000000
-  0.8852900000000000  0.4067000000000000  0.0807100000000000
-  0.6740100000000000  0.0933000000000000  0.9785900000000000
-  0.8259900000000000  0.8045800000000000  0.4192900000000000
-  0.5214100000000000  0.6147100000000000  0.6954200000000000
-  0.0807100000000000  0.8852900000000000  0.4067000000000000
-  0.9785900000000000  0.6740100000000000  0.0933000000000000
-  0.4192900000000000  0.8259900000000000  0.8045800000000000
-  0.4192900000000000  0.0933000000000000  0.6147100000000000
-  0.9785900000000000  0.8045800000000000  0.8852900000000000
-  0.0807100000000000  0.6954200000000000  0.6740100000000000
-  0.5214100000000000  0.4067000000000000  0.8259900000000000
-  0.4067000000000000  0.8259900000000000  0.5214100000000000
-  0.6954200000000000  0.6740100000000000  0.0807100000000000
-  0.8045800000000000  0.8852900000000000  0.9785900000000000
-  0.0933000000000000  0.6147100000000000  0.4192900000000000
-  0.6740100000000000  0.0807100000000000  0.6954200000000000
-  0.8259900000000000  0.5214100000000000  0.4067000000000000
-  0.6147100000000000  0.4192900000000000  0.0933000000000000
-  0.8852900000000000  0.9785900000000000  0.8045800000000000
diff --git a/test/functional/python/data/tetragonal/unitcell_100.yaml b/test/functional/python/data/tetragonal/unitcell_100.yaml
new file mode 100644
index 000000000..f2e69e318
--- /dev/null
+++ b/test/functional/python/data/tetragonal/unitcell_100.yaml
@@ -0,0 +1,41 @@
+space_group:
+  number: 100
+
+unitcell:
+  lattice:
+  - [   10.00000000000000,     0.00000000000000,     0.00000000000000]
+  - [    0.00000000000000,    10.00000000000000,     0.00000000000000]
+  - [    0.00000000000000,     0.00000000000000,    11.00000000000000]
+  points:
+  - number: 1
+    coordinates: [    0.37199720000000,     0.40875639000000,     0.06329474000000]
+  - number: 2
+    coordinates: [    0.51557400000000,     0.16376790000000,     0.56800529000000]
+  - number: 1
+    coordinates: [   -0.40875639000000,     0.37199720000000,     0.06329474000000]
+  - number: 2
+    coordinates: [   -0.16376790000000,     0.51557400000000,     0.56800529000000]
+  - number: 1
+    coordinates: [   -0.37199720000000,    -0.40875639000000,     0.06329474000000]
+  - number: 2
+    coordinates: [   -0.51557400000000,    -0.16376790000000,     0.56800529000000]
+  - number: 1
+    coordinates: [    0.40875639000000,    -0.37199720000000,     0.06329474000000]
+  - number: 2
+    coordinates: [    0.16376790000000,    -0.51557400000000,     0.56800529000000]
+  - number: 1
+    coordinates: [    0.12800280000000,     0.90875639000000,     0.06329474000000]
+  - number: 2
+    coordinates: [   -0.01557400000000,     0.66376790000000,     0.56800529000000]
+  - number: 1
+    coordinates: [    0.90875639000000,     0.87199720000000,     0.06329474000000]
+  - number: 2
+    coordinates: [    0.66376790000000,     1.01557400000000,     0.56800529000000]
+  - number: 1
+    coordinates: [    0.87199720000000,     0.09124361000000,     0.06329474000000]
+  - number: 2
+    coordinates: [    1.01557400000000,     0.33623210000000,     0.56800529000000]
+  - number: 1
+    coordinates: [    0.09124361000000,     0.12800280000000,     0.06329474000000]
+  - number: 2
+    coordinates: [    0.33623210000000,    -0.01557400000000,     0.56800529000000]
diff --git a/test/functional/python/data/tetragonal/unitcell_101.yaml b/test/functional/python/data/tetragonal/unitcell_101.yaml
new file mode 100644
index 000000000..9428ae1dc
--- /dev/null
+++ b/test/functional/python/data/tetragonal/unitcell_101.yaml
@@ -0,0 +1,41 @@
+space_group:
+  number: 101
+
+unitcell:
+  lattice:
+  - [   10.00000000000000,     0.00000000000000,     0.00000000000000]
+  - [    0.00000000000000,    10.00000000000000,     0.00000000000000]
+  - [    0.00000000000000,     0.00000000000000,    11.00000000000000]
+  points:
+  - number: 1
+    coordinates: [    0.37199720000000,     0.40875639000000,     0.06329474000000]
+  - number: 2
+    coordinates: [    0.51557400000000,     0.16376790000000,     0.56800529000000]
+  - number: 1
+    coordinates: [   -0.40875639000000,     0.37199720000000,     0.56329474000000]
+  - number: 2
+    coordinates: [   -0.16376790000000,     0.51557400000000,     1.06800529000000]
+  - number: 1
+    coordinates: [   -0.37199720000000,    -0.40875639000000,     0.06329474000000]
+  - number: 2
+    coordinates: [   -0.51557400000000,    -0.16376790000000,     0.56800529000000]
+  - number: 1
+    coordinates: [    0.40875639000000,    -0.37199720000000,     0.56329474000000]
+  - number: 2
+    coordinates: [    0.16376790000000,    -0.51557400000000,     1.06800529000000]
+  - number: 1
+    coordinates: [   -0.37199720000000,     0.40875639000000,     0.56329474000000]
+  - number: 2
+    coordinates: [   -0.51557400000000,     0.16376790000000,     1.06800529000000]
+  - number: 1
+    coordinates: [    0.40875639000000,     0.37199720000000,     0.06329474000000]
+  - number: 2
+    coordinates: [    0.16376790000000,     0.51557400000000,     0.56800529000000]
+  - number: 1
+    coordinates: [    0.37199720000000,    -0.40875639000000,     0.56329474000000]
+  - number: 2
+    coordinates: [    0.51557400000000,    -0.16376790000000,     1.06800529000000]
+  - number: 1
+    coordinates: [   -0.40875639000000,    -0.37199720000000,     0.06329474000000]
+  - number: 2
+    coordinates: [   -0.16376790000000,    -0.51557400000000,     0.56800529000000]
diff --git a/test/functional/python/data/tetragonal/unitcell_102.yaml b/test/functional/python/data/tetragonal/unitcell_102.yaml
new file mode 100644
index 000000000..b560793e6
--- /dev/null
+++ b/test/functional/python/data/tetragonal/unitcell_102.yaml
@@ -0,0 +1,41 @@
+space_group:
+  number: 102
+
+unitcell:
+  lattice:
+  - [   10.00000000000000,     0.00000000000000,     0.00000000000000]
+  - [    0.00000000000000,    10.00000000000000,     0.00000000000000]
+  - [    0.00000000000000,     0.00000000000000,    11.00000000000000]
+  points:
+  - number: 1
+    coordinates: [    0.37199720000000,     0.40875639000000,     0.06329474000000]
+  - number: 2
+    coordinates: [    0.51557400000000,     0.16376790000000,     0.56800529000000]
+  - number: 1
+    coordinates: [    0.09124361000000,     0.87199720000000,     0.56329474000000]
+  - number: 2
+    coordinates: [    0.33623210000000,     1.01557400000000,     1.06800529000000]
+  - number: 1
+    coordinates: [   -0.37199720000000,    -0.40875639000000,     0.06329474000000]
+  - number: 2
+    coordinates: [   -0.51557400000000,    -0.16376790000000,     0.56800529000000]
+  - number: 1
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+    coordinates: [    0.66376790000000,    -0.01557400000000,     1.06800529000000]
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+    coordinates: [    0.12800280000000,     0.90875639000000,     0.56329474000000]
+  - number: 2
+    coordinates: [   -0.01557400000000,     0.66376790000000,     1.06800529000000]
+  - number: 1
+    coordinates: [    0.40875639000000,     0.37199720000000,     0.06329474000000]
+  - number: 2
+    coordinates: [    0.16376790000000,     0.51557400000000,     0.56800529000000]
+  - number: 1
+    coordinates: [    0.87199720000000,     0.09124361000000,     0.56329474000000]
+  - number: 2
+    coordinates: [    1.01557400000000,     0.33623210000000,     1.06800529000000]
+  - number: 1
+    coordinates: [   -0.40875639000000,    -0.37199720000000,     0.06329474000000]
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+    coordinates: [   -0.16376790000000,    -0.51557400000000,     0.56800529000000]
diff --git a/test/functional/python/data/tetragonal/unitcell_103.yaml b/test/functional/python/data/tetragonal/unitcell_103.yaml
new file mode 100644
index 000000000..17bcd3dec
--- /dev/null
+++ b/test/functional/python/data/tetragonal/unitcell_103.yaml
@@ -0,0 +1,41 @@
+space_group:
+  number: 103
+
+unitcell:
+  lattice:
+  - [   10.00000000000000,     0.00000000000000,     0.00000000000000]
+  - [    0.00000000000000,    10.00000000000000,     0.00000000000000]
+  - [    0.00000000000000,     0.00000000000000,    11.00000000000000]
+  points:
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+    coordinates: [    0.37199720000000,     0.40875639000000,     0.06329474000000]
+  - number: 2
+    coordinates: [    0.51557400000000,     0.16376790000000,     0.56800529000000]
+  - number: 1
+    coordinates: [   -0.40875639000000,     0.37199720000000,     0.06329474000000]
+  - number: 2
+    coordinates: [   -0.16376790000000,     0.51557400000000,     0.56800529000000]
+  - number: 1
+    coordinates: [   -0.37199720000000,    -0.40875639000000,     0.06329474000000]
+  - number: 2
+    coordinates: [   -0.51557400000000,    -0.16376790000000,     0.56800529000000]
+  - number: 1
+    coordinates: [    0.40875639000000,    -0.37199720000000,     0.06329474000000]
+  - number: 2
+    coordinates: [    0.16376790000000,    -0.51557400000000,     0.56800529000000]
+  - number: 1
+    coordinates: [   -0.37199720000000,     0.40875639000000,     0.56329474000000]
+  - number: 2
+    coordinates: [   -0.51557400000000,     0.16376790000000,     1.06800529000000]
+  - number: 1
+    coordinates: [    0.40875639000000,     0.37199720000000,     0.56329474000000]
+  - number: 2
+    coordinates: [    0.16376790000000,     0.51557400000000,     1.06800529000000]
+  - number: 1
+    coordinates: [    0.37199720000000,    -0.40875639000000,     0.56329474000000]
+  - number: 2
+    coordinates: [    0.51557400000000,    -0.16376790000000,     1.06800529000000]
+  - number: 1
+    coordinates: [   -0.40875639000000,    -0.37199720000000,     0.56329474000000]
+  - number: 2
+    coordinates: [   -0.16376790000000,    -0.51557400000000,     1.06800529000000]
diff --git a/test/functional/python/data/tetragonal/unitcell_104.yaml b/test/functional/python/data/tetragonal/unitcell_104.yaml
new file mode 100644
index 000000000..506846e4c
--- /dev/null
+++ b/test/functional/python/data/tetragonal/unitcell_104.yaml
@@ -0,0 +1,41 @@
+space_group:
+  number: 104
+
+unitcell:
+  lattice:
+  - [   10.00000000000000,     0.00000000000000,     0.00000000000000]
+  - [    0.00000000000000,    10.00000000000000,     0.00000000000000]
+  - [    0.00000000000000,     0.00000000000000,    11.00000000000000]
+  points:
+  - number: 1
+    coordinates: [    0.37199720000000,     0.40875639000000,     0.06329474000000]
+  - number: 2
+    coordinates: [    0.51557400000000,     0.16376790000000,     0.56800529000000]
+  - number: 1
+    coordinates: [   -0.40875639000000,     0.37199720000000,     0.06329474000000]
+  - number: 2
+    coordinates: [   -0.16376790000000,     0.51557400000000,     0.56800529000000]
+  - number: 1
+    coordinates: [   -0.37199720000000,    -0.40875639000000,     0.06329474000000]
+  - number: 2
+    coordinates: [   -0.51557400000000,    -0.16376790000000,     0.56800529000000]
+  - number: 1
+    coordinates: [    0.40875639000000,    -0.37199720000000,     0.06329474000000]
+  - number: 2
+    coordinates: [    0.16376790000000,    -0.51557400000000,     0.56800529000000]
+  - number: 1
+    coordinates: [    0.12800280000000,     0.90875639000000,     0.56329474000000]
+  - number: 2
+    coordinates: [   -0.01557400000000,     0.66376790000000,     1.06800529000000]
+  - number: 1
+    coordinates: [    0.90875639000000,     0.87199720000000,     0.56329474000000]
+  - number: 2
+    coordinates: [    0.66376790000000,     1.01557400000000,     1.06800529000000]
+  - number: 1
+    coordinates: [    0.87199720000000,     0.09124361000000,     0.56329474000000]
+  - number: 2
+    coordinates: [    1.01557400000000,     0.33623210000000,     1.06800529000000]
+  - number: 1
+    coordinates: [    0.09124361000000,     0.12800280000000,     0.56329474000000]
+  - number: 2
+    coordinates: [    0.33623210000000,    -0.01557400000000,     1.06800529000000]
diff --git a/test/functional/python/data/tetragonal/unitcell_105.yaml b/test/functional/python/data/tetragonal/unitcell_105.yaml
new file mode 100644
index 000000000..e2aa5e340
--- /dev/null
+++ b/test/functional/python/data/tetragonal/unitcell_105.yaml
@@ -0,0 +1,41 @@
+space_group:
+  number: 105
+
+unitcell:
+  lattice:
+  - [   10.00000000000000,     0.00000000000000,     0.00000000000000]
+  - [    0.00000000000000,    10.00000000000000,     0.00000000000000]
+  - [    0.00000000000000,     0.00000000000000,    11.00000000000000]
+  points:
+  - number: 1
+    coordinates: [    0.37199720000000,     0.40875639000000,     0.06329474000000]
+  - number: 2
+    coordinates: [    0.51557400000000,     0.16376790000000,     0.56800529000000]
+  - number: 1
+    coordinates: [   -0.40875639000000,     0.37199720000000,     0.56329474000000]
+  - number: 2
+    coordinates: [   -0.16376790000000,     0.51557400000000,     1.06800529000000]
+  - number: 1
+    coordinates: [   -0.37199720000000,    -0.40875639000000,     0.06329474000000]
+  - number: 2
+    coordinates: [   -0.51557400000000,    -0.16376790000000,     0.56800529000000]
+  - number: 1
+    coordinates: [    0.40875639000000,    -0.37199720000000,     0.56329474000000]
+  - number: 2
+    coordinates: [    0.16376790000000,    -0.51557400000000,     1.06800529000000]
+  - number: 1
+    coordinates: [   -0.37199720000000,     0.40875639000000,     0.06329474000000]
+  - number: 2
+    coordinates: [   -0.51557400000000,     0.16376790000000,     0.56800529000000]
+  - number: 1
+    coordinates: [    0.40875639000000,     0.37199720000000,     0.56329474000000]
+  - number: 2
+    coordinates: [    0.16376790000000,     0.51557400000000,     1.06800529000000]
+  - number: 1
+    coordinates: [    0.37199720000000,    -0.40875639000000,     0.06329474000000]
+  - number: 2
+    coordinates: [    0.51557400000000,    -0.16376790000000,     0.56800529000000]
+  - number: 1
+    coordinates: [   -0.40875639000000,    -0.37199720000000,     0.56329474000000]
+  - number: 2
+    coordinates: [   -0.16376790000000,    -0.51557400000000,     1.06800529000000]
diff --git a/test/functional/python/data/tetragonal/unitcell_106.yaml b/test/functional/python/data/tetragonal/unitcell_106.yaml
new file mode 100644
index 000000000..6e78621ac
--- /dev/null
+++ b/test/functional/python/data/tetragonal/unitcell_106.yaml
@@ -0,0 +1,41 @@
+space_group:
+  number: 106
+
+unitcell:
+  lattice:
+  - [   10.00000000000000,     0.00000000000000,     0.00000000000000]
+  - [    0.00000000000000,    10.00000000000000,     0.00000000000000]
+  - [    0.00000000000000,     0.00000000000000,    11.00000000000000]
+  points:
+  - number: 1
+    coordinates: [    0.37199720000000,     0.40875639000000,     0.06329474000000]
+  - number: 2
+    coordinates: [    0.51557400000000,     0.16376790000000,     0.56800529000000]
+  - number: 1
+    coordinates: [   -0.40875639000000,     0.37199720000000,     0.56329474000000]
+  - number: 2
+    coordinates: [   -0.16376790000000,     0.51557400000000,     1.06800529000000]
+  - number: 1
+    coordinates: [   -0.37199720000000,    -0.40875639000000,     0.06329474000000]
+  - number: 2
+    coordinates: [   -0.51557400000000,    -0.16376790000000,     0.56800529000000]
+  - number: 1
+    coordinates: [    0.40875639000000,    -0.37199720000000,     0.56329474000000]
+  - number: 2
+    coordinates: [    0.16376790000000,    -0.51557400000000,     1.06800529000000]
+  - number: 1
+    coordinates: [    0.12800280000000,     0.90875639000000,     0.06329474000000]
+  - number: 2
+    coordinates: [   -0.01557400000000,     0.66376790000000,     0.56800529000000]
+  - number: 1
+    coordinates: [    0.90875639000000,     0.87199720000000,     0.56329474000000]
+  - number: 2
+    coordinates: [    0.66376790000000,     1.01557400000000,     1.06800529000000]
+  - number: 1
+    coordinates: [    0.87199720000000,     0.09124361000000,     0.06329474000000]
+  - number: 2
+    coordinates: [    1.01557400000000,     0.33623210000000,     0.56800529000000]
+  - number: 1
+    coordinates: [    0.09124361000000,     0.12800280000000,     0.56329474000000]
+  - number: 2
+    coordinates: [    0.33623210000000,    -0.01557400000000,     1.06800529000000]
diff --git a/test/functional/python/data/tetragonal/unitcell_107.yaml b/test/functional/python/data/tetragonal/unitcell_107.yaml
new file mode 100644
index 000000000..1ad8241d7
--- /dev/null
+++ b/test/functional/python/data/tetragonal/unitcell_107.yaml
@@ -0,0 +1,73 @@
+space_group:
+  number: 107
+
+unitcell:
+  lattice:
+  - [   10.00000000000000,     0.00000000000000,     0.00000000000000]
+  - [    0.00000000000000,    10.00000000000000,     0.00000000000000]
+  - [    0.00000000000000,     0.00000000000000,    11.00000000000000]
+  points:
+  - number: 1
+    coordinates: [    0.37199720000000,     0.40875639000000,     0.06329474000000]
+  - number: 2
+    coordinates: [    0.51557400000000,     0.16376790000000,     0.56800529000000]
+  - number: 1
+    coordinates: [   -0.40875639000000,     0.37199720000000,     0.06329474000000]
+  - number: 2
+    coordinates: [   -0.16376790000000,     0.51557400000000,     0.56800529000000]
+  - number: 1
+    coordinates: [   -0.37199720000000,    -0.40875639000000,     0.06329474000000]
+  - number: 2
+    coordinates: [   -0.51557400000000,    -0.16376790000000,     0.56800529000000]
+  - number: 1
+    coordinates: [    0.40875639000000,    -0.37199720000000,     0.06329474000000]
+  - number: 2
+    coordinates: [    0.16376790000000,    -0.51557400000000,     0.56800529000000]
+  - number: 1
+    coordinates: [   -0.37199720000000,     0.40875639000000,     0.06329474000000]
+  - number: 2
+    coordinates: [   -0.51557400000000,     0.16376790000000,     0.56800529000000]
+  - number: 1
+    coordinates: [    0.40875639000000,     0.37199720000000,     0.06329474000000]
+  - number: 2
+    coordinates: [    0.16376790000000,     0.51557400000000,     0.56800529000000]
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+    coordinates: [    1.01557400000000,     0.66376790000000,     1.06800529000000]
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+    coordinates: [    0.09124361000000,     0.87199720000000,     0.56329474000000]
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+    coordinates: [    0.33623210000000,     1.01557400000000,     1.06800529000000]
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+    coordinates: [   -0.01557400000000,     0.33623210000000,     1.06800529000000]
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+    coordinates: [    0.90875639000000,     0.12800280000000,     0.56329474000000]
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+    coordinates: [    0.66376790000000,    -0.01557400000000,     1.06800529000000]
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+    coordinates: [    0.12800280000000,     0.90875639000000,     0.56329474000000]
+  - number: 2
+    coordinates: [   -0.01557400000000,     0.66376790000000,     1.06800529000000]
+  - number: 1
+    coordinates: [    0.90875639000000,     0.87199720000000,     0.56329474000000]
+  - number: 2
+    coordinates: [    0.66376790000000,     1.01557400000000,     1.06800529000000]
+  - number: 1
+    coordinates: [    0.87199720000000,     0.09124361000000,     0.56329474000000]
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+    coordinates: [    1.01557400000000,     0.33623210000000,     1.06800529000000]
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+    coordinates: [    0.09124361000000,     0.12800280000000,     0.56329474000000]
+  - number: 2
+    coordinates: [    0.33623210000000,    -0.01557400000000,     1.06800529000000]
diff --git a/test/functional/python/data/tetragonal/unitcell_108.yaml b/test/functional/python/data/tetragonal/unitcell_108.yaml
new file mode 100644
index 000000000..5cf9e3b1a
--- /dev/null
+++ b/test/functional/python/data/tetragonal/unitcell_108.yaml
@@ -0,0 +1,73 @@
+space_group:
+  number: 108
+
+unitcell:
+  lattice:
+  - [   10.00000000000000,     0.00000000000000,     0.00000000000000]
+  - [    0.00000000000000,    10.00000000000000,     0.00000000000000]
+  - [    0.00000000000000,     0.00000000000000,    11.00000000000000]
+  points:
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+    coordinates: [    0.37199720000000,     0.40875639000000,     0.06329474000000]
+  - number: 2
+    coordinates: [    0.51557400000000,     0.16376790000000,     0.56800529000000]
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+    coordinates: [   -0.40875639000000,     0.37199720000000,     0.06329474000000]
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+    coordinates: [   -0.16376790000000,     0.51557400000000,     0.56800529000000]
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+    coordinates: [   -0.37199720000000,    -0.40875639000000,     0.06329474000000]
+  - number: 2
+    coordinates: [   -0.51557400000000,    -0.16376790000000,     0.56800529000000]
+  - number: 1
+    coordinates: [    0.40875639000000,    -0.37199720000000,     0.06329474000000]
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+    coordinates: [    0.16376790000000,    -0.51557400000000,     0.56800529000000]
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+    coordinates: [    0.12800280000000,     0.90875639000000,     0.06329474000000]
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+    coordinates: [   -0.01557400000000,     0.66376790000000,     0.56800529000000]
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+    coordinates: [    0.90875639000000,     0.87199720000000,     0.06329474000000]
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+    coordinates: [    0.66376790000000,     1.01557400000000,     0.56800529000000]
+  - number: 1
+    coordinates: [    0.87199720000000,     0.09124361000000,     0.06329474000000]
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+    coordinates: [    1.01557400000000,     0.33623210000000,     0.56800529000000]
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+    coordinates: [    0.09124361000000,     0.12800280000000,     0.06329474000000]
+  - number: 2
+    coordinates: [    0.33623210000000,    -0.01557400000000,     0.56800529000000]
diff --git a/test/functional/python/data/tetragonal/unitcell_109.yaml b/test/functional/python/data/tetragonal/unitcell_109.yaml
new file mode 100644
index 000000000..94f7f78ee
--- /dev/null
+++ b/test/functional/python/data/tetragonal/unitcell_109.yaml
@@ -0,0 +1,73 @@
+space_group:
+  number: 109
+
+unitcell:
+  lattice:
+  - [   10.00000000000000,     0.00000000000000,     0.00000000000000]
+  - [    0.00000000000000,    10.00000000000000,     0.00000000000000]
+  - [    0.00000000000000,     0.00000000000000,    11.00000000000000]
+  points:
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+    coordinates: [    0.37199720000000,     0.40875639000000,     0.06329474000000]
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+    coordinates: [    0.90875639000000,     0.37199720000000,     0.81329474000000]
+  - number: 2
+    coordinates: [    0.66376790000000,     0.51557400000000,     1.31800529000000]
+  - number: 1
+    coordinates: [    0.37199720000000,    -0.40875639000000,     0.06329474000000]
+  - number: 2
+    coordinates: [    0.51557400000000,    -0.16376790000000,     0.56800529000000]
+  - number: 1
+    coordinates: [   -0.40875639000000,     0.12800280000000,     0.31329474000000]
+  - number: 2
+    coordinates: [   -0.16376790000000,    -0.01557400000000,     0.81800529000000]
diff --git a/test/functional/python/data/tetragonal/unitcell_110.yaml b/test/functional/python/data/tetragonal/unitcell_110.yaml
new file mode 100644
index 000000000..022ac7754
--- /dev/null
+++ b/test/functional/python/data/tetragonal/unitcell_110.yaml
@@ -0,0 +1,73 @@
+space_group:
+  number: 110
+
+unitcell:
+  lattice:
+  - [   10.00000000000000,     0.00000000000000,     0.00000000000000]
+  - [    0.00000000000000,    10.00000000000000,     0.00000000000000]
+  - [    0.00000000000000,     0.00000000000000,    11.00000000000000]
+  points:
+  - number: 1
+    coordinates: [    0.37199720000000,     0.40875639000000,     0.06329474000000]
+  - number: 2
+    coordinates: [    0.51557400000000,     0.16376790000000,     0.56800529000000]
+  - number: 1
+    coordinates: [   -0.40875639000000,     0.87199720000000,     0.31329474000000]
+  - number: 2
+    coordinates: [   -0.16376790000000,     1.01557400000000,     0.81800529000000]
+  - number: 1
+    coordinates: [    0.12800280000000,     0.09124361000000,     0.56329474000000]
+  - number: 2
+    coordinates: [   -0.01557400000000,     0.33623210000000,     1.06800529000000]
+  - number: 1
+    coordinates: [    0.90875639000000,    -0.37199720000000,     0.81329474000000]
+  - number: 2
+    coordinates: [    0.66376790000000,    -0.51557400000000,     1.31800529000000]
+  - number: 1
+    coordinates: [   -0.37199720000000,     0.40875639000000,     0.56329474000000]
+  - number: 2
+    coordinates: [   -0.51557400000000,     0.16376790000000,     1.06800529000000]
+  - number: 1
+    coordinates: [    0.40875639000000,     0.87199720000000,     0.81329474000000]
+  - number: 2
+    coordinates: [    0.16376790000000,     1.01557400000000,     1.31800529000000]
+  - number: 1
+    coordinates: [    0.87199720000000,     0.09124361000000,     0.06329474000000]
+  - number: 2
+    coordinates: [    1.01557400000000,     0.33623210000000,     0.56800529000000]
+  - number: 1
+    coordinates: [    0.09124361000000,    -0.37199720000000,     0.31329474000000]
+  - number: 2
+    coordinates: [    0.33623210000000,    -0.51557400000000,     0.81800529000000]
+  - number: 1
+    coordinates: [    0.87199720000000,     0.90875639000000,     0.56329474000000]
+  - number: 2
+    coordinates: [    1.01557400000000,     0.66376790000000,     1.06800529000000]
+  - number: 1
+    coordinates: [    0.09124361000000,     0.37199720000000,     0.81329474000000]
+  - number: 2
+    coordinates: [    0.33623210000000,     0.51557400000000,     1.31800529000000]
+  - number: 1
+    coordinates: [   -0.37199720000000,    -0.40875639000000,     0.06329474000000]
+  - number: 2
+    coordinates: [   -0.51557400000000,    -0.16376790000000,     0.56800529000000]
+  - number: 1
+    coordinates: [    0.40875639000000,     0.12800280000000,     0.31329474000000]
+  - number: 2
+    coordinates: [    0.16376790000000,    -0.01557400000000,     0.81800529000000]
+  - number: 1
+    coordinates: [    0.12800280000000,     0.90875639000000,     0.06329474000000]
+  - number: 2
+    coordinates: [   -0.01557400000000,     0.66376790000000,     0.56800529000000]
+  - number: 1
+    coordinates: [    0.90875639000000,     0.37199720000000,     0.31329474000000]
+  - number: 2
+    coordinates: [    0.66376790000000,     0.51557400000000,     0.81800529000000]
+  - number: 1
+    coordinates: [    0.37199720000000,    -0.40875639000000,     0.56329474000000]
+  - number: 2
+    coordinates: [    0.51557400000000,    -0.16376790000000,     1.06800529000000]
+  - number: 1
+    coordinates: [   -0.40875639000000,     0.12800280000000,     0.81329474000000]
+  - number: 2
+    coordinates: [   -0.16376790000000,    -0.01557400000000,     1.31800529000000]
diff --git a/test/functional/python/data/tetragonal/unitcell_111.yaml b/test/functional/python/data/tetragonal/unitcell_111.yaml
new file mode 100644
index 000000000..23fe66599
--- /dev/null
+++ b/test/functional/python/data/tetragonal/unitcell_111.yaml
@@ -0,0 +1,41 @@
+space_group:
+  number: 111
+
+unitcell:
+  lattice:
+  - [   10.00000000000000,     0.00000000000000,     0.00000000000000]
+  - [    0.00000000000000,    10.00000000000000,     0.00000000000000]
+  - [    0.00000000000000,     0.00000000000000,    11.00000000000000]
+  points:
+  - number: 1
+    coordinates: [    0.37199720000000,     0.40875639000000,     0.06329474000000]
+  - number: 2
+    coordinates: [    0.51557400000000,     0.16376790000000,     0.56800529000000]
+  - number: 1
+    coordinates: [    0.40875639000000,    -0.37199720000000,    -0.06329474000000]
+  - number: 2
+    coordinates: [    0.16376790000000,    -0.51557400000000,    -0.56800529000000]
+  - number: 1
+    coordinates: [   -0.37199720000000,    -0.40875639000000,     0.06329474000000]
+  - number: 2
+    coordinates: [   -0.51557400000000,    -0.16376790000000,     0.56800529000000]
+  - number: 1
+    coordinates: [   -0.40875639000000,     0.37199720000000,    -0.06329474000000]
+  - number: 2
+    coordinates: [   -0.16376790000000,     0.51557400000000,    -0.56800529000000]
+  - number: 1
+    coordinates: [    0.37199720000000,    -0.40875639000000,    -0.06329474000000]
+  - number: 2
+    coordinates: [    0.51557400000000,    -0.16376790000000,    -0.56800529000000]
+  - number: 1
+    coordinates: [    0.40875639000000,     0.37199720000000,     0.06329474000000]
+  - number: 2
+    coordinates: [    0.16376790000000,     0.51557400000000,     0.56800529000000]
+  - number: 1
+    coordinates: [   -0.37199720000000,     0.40875639000000,    -0.06329474000000]
+  - number: 2
+    coordinates: [   -0.51557400000000,     0.16376790000000,    -0.56800529000000]
+  - number: 1
+    coordinates: [   -0.40875639000000,    -0.37199720000000,     0.06329474000000]
+  - number: 2
+    coordinates: [   -0.16376790000000,    -0.51557400000000,     0.56800529000000]
diff --git a/test/functional/python/data/tetragonal/unitcell_112.yaml b/test/functional/python/data/tetragonal/unitcell_112.yaml
new file mode 100644
index 000000000..11c493e38
--- /dev/null
+++ b/test/functional/python/data/tetragonal/unitcell_112.yaml
@@ -0,0 +1,41 @@
+space_group:
+  number: 112
+
+unitcell:
+  lattice:
+  - [   10.00000000000000,     0.00000000000000,     0.00000000000000]
+  - [    0.00000000000000,    10.00000000000000,     0.00000000000000]
+  - [    0.00000000000000,     0.00000000000000,    11.00000000000000]
+  points:
+  - number: 1
+    coordinates: [    0.37199720000000,     0.40875639000000,     0.06329474000000]
+  - number: 2
+    coordinates: [    0.51557400000000,     0.16376790000000,     0.56800529000000]
+  - number: 1
+    coordinates: [    0.40875639000000,    -0.37199720000000,    -0.06329474000000]
+  - number: 2
+    coordinates: [    0.16376790000000,    -0.51557400000000,    -0.56800529000000]
+  - number: 1
+    coordinates: [   -0.37199720000000,    -0.40875639000000,     0.06329474000000]
+  - number: 2
+    coordinates: [   -0.51557400000000,    -0.16376790000000,     0.56800529000000]
+  - number: 1
+    coordinates: [   -0.40875639000000,     0.37199720000000,    -0.06329474000000]
+  - number: 2
+    coordinates: [   -0.16376790000000,     0.51557400000000,    -0.56800529000000]
+  - number: 1
+    coordinates: [    0.37199720000000,    -0.40875639000000,     0.43670526000000]
+  - number: 2
+    coordinates: [    0.51557400000000,    -0.16376790000000,    -0.06800529000000]
+  - number: 1
+    coordinates: [    0.40875639000000,     0.37199720000000,     0.56329474000000]
+  - number: 2
+    coordinates: [    0.16376790000000,     0.51557400000000,     1.06800529000000]
+  - number: 1
+    coordinates: [   -0.37199720000000,     0.40875639000000,     0.43670526000000]
+  - number: 2
+    coordinates: [   -0.51557400000000,     0.16376790000000,    -0.06800529000000]
+  - number: 1
+    coordinates: [   -0.40875639000000,    -0.37199720000000,     0.56329474000000]
+  - number: 2
+    coordinates: [   -0.16376790000000,    -0.51557400000000,     1.06800529000000]
diff --git a/test/functional/python/data/tetragonal/unitcell_113.yaml b/test/functional/python/data/tetragonal/unitcell_113.yaml
new file mode 100644
index 000000000..3d465a59f
--- /dev/null
+++ b/test/functional/python/data/tetragonal/unitcell_113.yaml
@@ -0,0 +1,41 @@
+space_group:
+  number: 113
+
+unitcell:
+  lattice:
+  - [   10.00000000000000,     0.00000000000000,     0.00000000000000]
+  - [    0.00000000000000,    10.00000000000000,     0.00000000000000]
+  - [    0.00000000000000,     0.00000000000000,    11.00000000000000]
+  points:
+  - number: 1
+    coordinates: [    0.37199720000000,     0.40875639000000,     0.06329474000000]
+  - number: 2
+    coordinates: [    0.51557400000000,     0.16376790000000,     0.56800529000000]
+  - number: 1
+    coordinates: [    0.40875639000000,    -0.37199720000000,    -0.06329474000000]
+  - number: 2
+    coordinates: [    0.16376790000000,    -0.51557400000000,    -0.56800529000000]
+  - number: 1
+    coordinates: [   -0.37199720000000,    -0.40875639000000,     0.06329474000000]
+  - number: 2
+    coordinates: [   -0.51557400000000,    -0.16376790000000,     0.56800529000000]
+  - number: 1
+    coordinates: [   -0.40875639000000,     0.37199720000000,    -0.06329474000000]
+  - number: 2
+    coordinates: [   -0.16376790000000,     0.51557400000000,    -0.56800529000000]
+  - number: 1
+    coordinates: [    0.87199720000000,     0.09124361000000,    -0.06329474000000]
+  - number: 2
+    coordinates: [    1.01557400000000,     0.33623210000000,    -0.56800529000000]
+  - number: 1
+    coordinates: [    0.90875639000000,     0.87199720000000,     0.06329474000000]
+  - number: 2
+    coordinates: [    0.66376790000000,     1.01557400000000,     0.56800529000000]
+  - number: 1
+    coordinates: [    0.12800280000000,     0.90875639000000,    -0.06329474000000]
+  - number: 2
+    coordinates: [   -0.01557400000000,     0.66376790000000,    -0.56800529000000]
+  - number: 1
+    coordinates: [    0.09124361000000,     0.12800280000000,     0.06329474000000]
+  - number: 2
+    coordinates: [    0.33623210000000,    -0.01557400000000,     0.56800529000000]
diff --git a/test/functional/python/data/tetragonal/unitcell_114.yaml b/test/functional/python/data/tetragonal/unitcell_114.yaml
new file mode 100644
index 000000000..231353f53
--- /dev/null
+++ b/test/functional/python/data/tetragonal/unitcell_114.yaml
@@ -0,0 +1,41 @@
+space_group:
+  number: 114
+
+unitcell:
+  lattice:
+  - [   10.00000000000000,     0.00000000000000,     0.00000000000000]
+  - [    0.00000000000000,    10.00000000000000,     0.00000000000000]
+  - [    0.00000000000000,     0.00000000000000,    11.00000000000000]
+  points:
+  - number: 1
+    coordinates: [    0.37199720000000,     0.40875639000000,     0.06329474000000]
+  - number: 2
+    coordinates: [    0.51557400000000,     0.16376790000000,     0.56800529000000]
+  - number: 1
+    coordinates: [    0.40875639000000,    -0.37199720000000,    -0.06329474000000]
+  - number: 2
+    coordinates: [    0.16376790000000,    -0.51557400000000,    -0.56800529000000]
+  - number: 1
+    coordinates: [   -0.37199720000000,    -0.40875639000000,     0.06329474000000]
+  - number: 2
+    coordinates: [   -0.51557400000000,    -0.16376790000000,     0.56800529000000]
+  - number: 1
+    coordinates: [   -0.40875639000000,     0.37199720000000,    -0.06329474000000]
+  - number: 2
+    coordinates: [   -0.16376790000000,     0.51557400000000,    -0.56800529000000]
+  - number: 1
+    coordinates: [    0.87199720000000,     0.09124361000000,     0.43670526000000]
+  - number: 2
+    coordinates: [    1.01557400000000,     0.33623210000000,    -0.06800529000000]
+  - number: 1
+    coordinates: [    0.90875639000000,     0.87199720000000,     0.56329474000000]
+  - number: 2
+    coordinates: [    0.66376790000000,     1.01557400000000,     1.06800529000000]
+  - number: 1
+    coordinates: [    0.12800280000000,     0.90875639000000,     0.43670526000000]
+  - number: 2
+    coordinates: [   -0.01557400000000,     0.66376790000000,    -0.06800529000000]
+  - number: 1
+    coordinates: [    0.09124361000000,     0.12800280000000,     0.56329474000000]
+  - number: 2
+    coordinates: [    0.33623210000000,    -0.01557400000000,     1.06800529000000]
diff --git a/test/functional/python/data/tetragonal/unitcell_115.yaml b/test/functional/python/data/tetragonal/unitcell_115.yaml
new file mode 100644
index 000000000..aed60e467
--- /dev/null
+++ b/test/functional/python/data/tetragonal/unitcell_115.yaml
@@ -0,0 +1,41 @@
+space_group:
+  number: 115
+
+unitcell:
+  lattice:
+  - [   10.00000000000000,     0.00000000000000,     0.00000000000000]
+  - [    0.00000000000000,    10.00000000000000,     0.00000000000000]
+  - [    0.00000000000000,     0.00000000000000,    11.00000000000000]
+  points:
+  - number: 1
+    coordinates: [    0.37199720000000,     0.40875639000000,     0.06329474000000]
+  - number: 2
+    coordinates: [    0.51557400000000,     0.16376790000000,     0.56800529000000]
+  - number: 1
+    coordinates: [    0.40875639000000,    -0.37199720000000,    -0.06329474000000]
+  - number: 2
+    coordinates: [    0.16376790000000,    -0.51557400000000,    -0.56800529000000]
+  - number: 1
+    coordinates: [   -0.37199720000000,    -0.40875639000000,     0.06329474000000]
+  - number: 2
+    coordinates: [   -0.51557400000000,    -0.16376790000000,     0.56800529000000]
+  - number: 1
+    coordinates: [   -0.40875639000000,     0.37199720000000,    -0.06329474000000]
+  - number: 2
+    coordinates: [   -0.16376790000000,     0.51557400000000,    -0.56800529000000]
+  - number: 1
+    coordinates: [   -0.37199720000000,     0.40875639000000,     0.06329474000000]
+  - number: 2
+    coordinates: [   -0.51557400000000,     0.16376790000000,     0.56800529000000]
+  - number: 1
+    coordinates: [   -0.40875639000000,    -0.37199720000000,    -0.06329474000000]
+  - number: 2
+    coordinates: [   -0.16376790000000,    -0.51557400000000,    -0.56800529000000]
+  - number: 1
+    coordinates: [    0.37199720000000,    -0.40875639000000,     0.06329474000000]
+  - number: 2
+    coordinates: [    0.51557400000000,    -0.16376790000000,     0.56800529000000]
+  - number: 1
+    coordinates: [    0.40875639000000,     0.37199720000000,    -0.06329474000000]
+  - number: 2
+    coordinates: [    0.16376790000000,     0.51557400000000,    -0.56800529000000]
diff --git a/test/functional/python/data/tetragonal/unitcell_116.yaml b/test/functional/python/data/tetragonal/unitcell_116.yaml
new file mode 100644
index 000000000..2a7e9112a
--- /dev/null
+++ b/test/functional/python/data/tetragonal/unitcell_116.yaml
@@ -0,0 +1,41 @@
+space_group:
+  number: 116
+
+unitcell:
+  lattice:
+  - [   10.00000000000000,     0.00000000000000,     0.00000000000000]
+  - [    0.00000000000000,    10.00000000000000,     0.00000000000000]
+  - [    0.00000000000000,     0.00000000000000,    11.00000000000000]
+  points:
+  - number: 1
+    coordinates: [    0.37199720000000,     0.40875639000000,     0.06329474000000]
+  - number: 2
+    coordinates: [    0.51557400000000,     0.16376790000000,     0.56800529000000]
+  - number: 1
+    coordinates: [    0.40875639000000,    -0.37199720000000,    -0.06329474000000]
+  - number: 2
+    coordinates: [    0.16376790000000,    -0.51557400000000,    -0.56800529000000]
+  - number: 1
+    coordinates: [   -0.37199720000000,    -0.40875639000000,     0.06329474000000]
+  - number: 2
+    coordinates: [   -0.51557400000000,    -0.16376790000000,     0.56800529000000]
+  - number: 1
+    coordinates: [   -0.40875639000000,     0.37199720000000,    -0.06329474000000]
+  - number: 2
+    coordinates: [   -0.16376790000000,     0.51557400000000,    -0.56800529000000]
+  - number: 1
+    coordinates: [   -0.37199720000000,     0.40875639000000,     0.56329474000000]
+  - number: 2
+    coordinates: [   -0.51557400000000,     0.16376790000000,     1.06800529000000]
+  - number: 1
+    coordinates: [   -0.40875639000000,    -0.37199720000000,     0.43670526000000]
+  - number: 2
+    coordinates: [   -0.16376790000000,    -0.51557400000000,    -0.06800529000000]
+  - number: 1
+    coordinates: [    0.37199720000000,    -0.40875639000000,     0.56329474000000]
+  - number: 2
+    coordinates: [    0.51557400000000,    -0.16376790000000,     1.06800529000000]
+  - number: 1
+    coordinates: [    0.40875639000000,     0.37199720000000,     0.43670526000000]
+  - number: 2
+    coordinates: [    0.16376790000000,     0.51557400000000,    -0.06800529000000]
diff --git a/test/functional/python/data/tetragonal/unitcell_117.yaml b/test/functional/python/data/tetragonal/unitcell_117.yaml
new file mode 100644
index 000000000..148f00900
--- /dev/null
+++ b/test/functional/python/data/tetragonal/unitcell_117.yaml
@@ -0,0 +1,41 @@
+space_group:
+  number: 117
+
+unitcell:
+  lattice:
+  - [   10.00000000000000,     0.00000000000000,     0.00000000000000]
+  - [    0.00000000000000,    10.00000000000000,     0.00000000000000]
+  - [    0.00000000000000,     0.00000000000000,    11.00000000000000]
+  points:
+  - number: 1
+    coordinates: [    0.37199720000000,     0.40875639000000,     0.06329474000000]
+  - number: 2
+    coordinates: [    0.51557400000000,     0.16376790000000,     0.56800529000000]
+  - number: 1
+    coordinates: [    0.40875639000000,    -0.37199720000000,    -0.06329474000000]
+  - number: 2
+    coordinates: [    0.16376790000000,    -0.51557400000000,    -0.56800529000000]
+  - number: 1
+    coordinates: [   -0.37199720000000,    -0.40875639000000,     0.06329474000000]
+  - number: 2
+    coordinates: [   -0.51557400000000,    -0.16376790000000,     0.56800529000000]
+  - number: 1
+    coordinates: [   -0.40875639000000,     0.37199720000000,    -0.06329474000000]
+  - number: 2
+    coordinates: [   -0.16376790000000,     0.51557400000000,    -0.56800529000000]
+  - number: 1
+    coordinates: [    0.12800280000000,     0.90875639000000,     0.06329474000000]
+  - number: 2
+    coordinates: [   -0.01557400000000,     0.66376790000000,     0.56800529000000]
+  - number: 1
+    coordinates: [    0.09124361000000,     0.12800280000000,    -0.06329474000000]
+  - number: 2
+    coordinates: [    0.33623210000000,    -0.01557400000000,    -0.56800529000000]
+  - number: 1
+    coordinates: [    0.87199720000000,     0.09124361000000,     0.06329474000000]
+  - number: 2
+    coordinates: [    1.01557400000000,     0.33623210000000,     0.56800529000000]
+  - number: 1
+    coordinates: [    0.90875639000000,     0.87199720000000,    -0.06329474000000]
+  - number: 2
+    coordinates: [    0.66376790000000,     1.01557400000000,    -0.56800529000000]
diff --git a/test/functional/python/data/tetragonal/unitcell_118.yaml b/test/functional/python/data/tetragonal/unitcell_118.yaml
new file mode 100644
index 000000000..12f3d4dc8
--- /dev/null
+++ b/test/functional/python/data/tetragonal/unitcell_118.yaml
@@ -0,0 +1,41 @@
+space_group:
+  number: 118
+
+unitcell:
+  lattice:
+  - [   10.00000000000000,     0.00000000000000,     0.00000000000000]
+  - [    0.00000000000000,    10.00000000000000,     0.00000000000000]
+  - [    0.00000000000000,     0.00000000000000,    11.00000000000000]
+  points:
+  - number: 1
+    coordinates: [    0.37199720000000,     0.40875639000000,     0.06329474000000]
+  - number: 2
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diff --git a/test/functional/python/data/tetragonal/unitcell_119.yaml b/test/functional/python/data/tetragonal/unitcell_119.yaml
new file mode 100644
index 000000000..37f1fa6fd
--- /dev/null
+++ b/test/functional/python/data/tetragonal/unitcell_119.yaml
@@ -0,0 +1,73 @@
+space_group:
+  number: 119
+
+unitcell:
+  lattice:
+  - [   10.00000000000000,     0.00000000000000,     0.00000000000000]
+  - [    0.00000000000000,    10.00000000000000,     0.00000000000000]
+  - [    0.00000000000000,     0.00000000000000,    11.00000000000000]
+  points:
+  - number: 1
+    coordinates: [    0.37199720000000,     0.40875639000000,     0.06329474000000]
+  - number: 2
+    coordinates: [    0.51557400000000,     0.16376790000000,     0.56800529000000]
+  - number: 1
+    coordinates: [    0.40875639000000,    -0.37199720000000,    -0.06329474000000]
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+    coordinates: [    0.16376790000000,    -0.51557400000000,    -0.56800529000000]
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+    coordinates: [   -0.37199720000000,    -0.40875639000000,     0.06329474000000]
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+    coordinates: [   -0.51557400000000,    -0.16376790000000,     0.56800529000000]
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+    coordinates: [   -0.40875639000000,     0.37199720000000,    -0.06329474000000]
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+    coordinates: [   -0.37199720000000,     0.40875639000000,     0.06329474000000]
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+    coordinates: [    1.01557400000000,     0.66376790000000,     1.06800529000000]
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+    coordinates: [    0.90875639000000,     0.12800280000000,     0.43670526000000]
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+    coordinates: [    0.66376790000000,    -0.01557400000000,    -0.06800529000000]
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+    coordinates: [    0.12800280000000,     0.90875639000000,     0.56329474000000]
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+    coordinates: [   -0.01557400000000,     0.66376790000000,     1.06800529000000]
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+    coordinates: [    0.09124361000000,     0.12800280000000,     0.43670526000000]
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+    coordinates: [    0.33623210000000,    -0.01557400000000,    -0.06800529000000]
+  - number: 1
+    coordinates: [    0.87199720000000,     0.09124361000000,     0.56329474000000]
+  - number: 2
+    coordinates: [    1.01557400000000,     0.33623210000000,     1.06800529000000]
+  - number: 1
+    coordinates: [    0.90875639000000,     0.87199720000000,     0.43670526000000]
+  - number: 2
+    coordinates: [    0.66376790000000,     1.01557400000000,    -0.06800529000000]
diff --git a/test/functional/python/data/tetragonal/unitcell_120.yaml b/test/functional/python/data/tetragonal/unitcell_120.yaml
new file mode 100644
index 000000000..504cf276c
--- /dev/null
+++ b/test/functional/python/data/tetragonal/unitcell_120.yaml
@@ -0,0 +1,73 @@
+space_group:
+  number: 120
+
+unitcell:
+  lattice:
+  - [   10.00000000000000,     0.00000000000000,     0.00000000000000]
+  - [    0.00000000000000,    10.00000000000000,     0.00000000000000]
+  - [    0.00000000000000,     0.00000000000000,    11.00000000000000]
+  points:
+  - number: 1
+    coordinates: [    0.37199720000000,     0.40875639000000,     0.06329474000000]
+  - number: 2
+    coordinates: [    0.51557400000000,     0.16376790000000,     0.56800529000000]
+  - number: 1
+    coordinates: [    0.40875639000000,    -0.37199720000000,    -0.06329474000000]
+  - number: 2
+    coordinates: [    0.16376790000000,    -0.51557400000000,    -0.56800529000000]
+  - number: 1
+    coordinates: [   -0.37199720000000,    -0.40875639000000,     0.06329474000000]
+  - number: 2
+    coordinates: [   -0.51557400000000,    -0.16376790000000,     0.56800529000000]
+  - number: 1
+    coordinates: [   -0.40875639000000,     0.37199720000000,    -0.06329474000000]
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+    coordinates: [   -0.16376790000000,     0.51557400000000,    -0.56800529000000]
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+    coordinates: [   -0.37199720000000,     0.40875639000000,     0.56329474000000]
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+    coordinates: [   -0.51557400000000,     0.16376790000000,     1.06800529000000]
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+    coordinates: [    0.12800280000000,     0.90875639000000,     0.06329474000000]
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+    coordinates: [   -0.01557400000000,     0.66376790000000,     0.56800529000000]
+  - number: 1
+    coordinates: [    0.09124361000000,     0.12800280000000,    -0.06329474000000]
+  - number: 2
+    coordinates: [    0.33623210000000,    -0.01557400000000,    -0.56800529000000]
+  - number: 1
+    coordinates: [    0.87199720000000,     0.09124361000000,     0.06329474000000]
+  - number: 2
+    coordinates: [    1.01557400000000,     0.33623210000000,     0.56800529000000]
+  - number: 1
+    coordinates: [    0.90875639000000,     0.87199720000000,    -0.06329474000000]
+  - number: 2
+    coordinates: [    0.66376790000000,     1.01557400000000,    -0.56800529000000]
diff --git a/test/functional/python/data/tetragonal/unitcell_121.yaml b/test/functional/python/data/tetragonal/unitcell_121.yaml
new file mode 100644
index 000000000..f37195680
--- /dev/null
+++ b/test/functional/python/data/tetragonal/unitcell_121.yaml
@@ -0,0 +1,73 @@
+space_group:
+  number: 121
+
+unitcell:
+  lattice:
+  - [   10.00000000000000,     0.00000000000000,     0.00000000000000]
+  - [    0.00000000000000,    10.00000000000000,     0.00000000000000]
+  - [    0.00000000000000,     0.00000000000000,    11.00000000000000]
+  points:
+  - number: 1
+    coordinates: [    0.37199720000000,     0.40875639000000,     0.06329474000000]
+  - number: 2
+    coordinates: [    0.51557400000000,     0.16376790000000,     0.56800529000000]
+  - number: 1
+    coordinates: [    0.40875639000000,    -0.37199720000000,    -0.06329474000000]
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+    coordinates: [    0.16376790000000,    -0.51557400000000,    -0.56800529000000]
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+    coordinates: [   -0.37199720000000,    -0.40875639000000,     0.06329474000000]
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+    coordinates: [   -0.51557400000000,    -0.16376790000000,     0.56800529000000]
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+    coordinates: [    0.33623210000000,     1.01557400000000,    -0.06800529000000]
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+    coordinates: [    0.87199720000000,     0.09124361000000,     0.43670526000000]
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+    coordinates: [    1.01557400000000,     0.33623210000000,    -0.06800529000000]
+  - number: 1
+    coordinates: [    0.90875639000000,     0.87199720000000,     0.56329474000000]
+  - number: 2
+    coordinates: [    0.66376790000000,     1.01557400000000,     1.06800529000000]
+  - number: 1
+    coordinates: [    0.12800280000000,     0.90875639000000,     0.43670526000000]
+  - number: 2
+    coordinates: [   -0.01557400000000,     0.66376790000000,    -0.06800529000000]
+  - number: 1
+    coordinates: [    0.09124361000000,     0.12800280000000,     0.56329474000000]
+  - number: 2
+    coordinates: [    0.33623210000000,    -0.01557400000000,     1.06800529000000]
diff --git a/test/functional/python/data/tetragonal/unitcell_122.yaml b/test/functional/python/data/tetragonal/unitcell_122.yaml
new file mode 100644
index 000000000..9f0e2309e
--- /dev/null
+++ b/test/functional/python/data/tetragonal/unitcell_122.yaml
@@ -0,0 +1,73 @@
+space_group:
+  number: 122
+
+unitcell:
+  lattice:
+  - [   10.00000000000000,     0.00000000000000,     0.00000000000000]
+  - [    0.00000000000000,    10.00000000000000,     0.00000000000000]
+  - [    0.00000000000000,     0.00000000000000,    11.00000000000000]
+  points:
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+    coordinates: [    0.37199720000000,     0.40875639000000,     0.06329474000000]
+  - number: 2
+    coordinates: [    0.51557400000000,     0.16376790000000,     0.56800529000000]
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+    coordinates: [    0.40875639000000,    -0.37199720000000,    -0.06329474000000]
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+    coordinates: [    0.16376790000000,    -0.51557400000000,    -0.56800529000000]
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+    coordinates: [    0.66376790000000,     0.51557400000000,     1.31800529000000]
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+    coordinates: [    0.12800280000000,     0.40875639000000,     0.68670526000000]
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+    coordinates: [   -0.01557400000000,     0.16376790000000,     0.18199471000000]
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+    coordinates: [    0.09124361000000,    -0.37199720000000,     0.81329474000000]
+  - number: 2
+    coordinates: [    0.33623210000000,    -0.51557400000000,     1.31800529000000]
diff --git a/test/functional/python/data/tetragonal/unitcell_123.yaml b/test/functional/python/data/tetragonal/unitcell_123.yaml
new file mode 100644
index 000000000..3714b08d8
--- /dev/null
+++ b/test/functional/python/data/tetragonal/unitcell_123.yaml
@@ -0,0 +1,73 @@
+space_group:
+  number: 123
+
+unitcell:
+  lattice:
+  - [   10.00000000000000,     0.00000000000000,     0.00000000000000]
+  - [    0.00000000000000,    10.00000000000000,     0.00000000000000]
+  - [    0.00000000000000,     0.00000000000000,    11.00000000000000]
+  points:
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+    coordinates: [    0.37199720000000,     0.40875639000000,     0.06329474000000]
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+    coordinates: [    0.51557400000000,     0.16376790000000,     0.56800529000000]
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+    coordinates: [   -0.16376790000000,    -0.51557400000000,     0.56800529000000]
diff --git a/test/functional/python/data/tetragonal/unitcell_124.yaml b/test/functional/python/data/tetragonal/unitcell_124.yaml
new file mode 100644
index 000000000..4ef6b1e33
--- /dev/null
+++ b/test/functional/python/data/tetragonal/unitcell_124.yaml
@@ -0,0 +1,73 @@
+space_group:
+  number: 124
+
+unitcell:
+  lattice:
+  - [   10.00000000000000,     0.00000000000000,     0.00000000000000]
+  - [    0.00000000000000,    10.00000000000000,     0.00000000000000]
+  - [    0.00000000000000,     0.00000000000000,    11.00000000000000]
+  points:
+  - number: 1
+    coordinates: [    0.37199720000000,     0.40875639000000,     0.06329474000000]
+  - number: 2
+    coordinates: [    0.51557400000000,     0.16376790000000,     0.56800529000000]
+  - number: 1
+    coordinates: [   -0.37199720000000,    -0.40875639000000,    -0.06329474000000]
+  - number: 2
+    coordinates: [   -0.51557400000000,    -0.16376790000000,    -0.56800529000000]
+  - number: 1
+    coordinates: [   -0.40875639000000,     0.37199720000000,     0.06329474000000]
+  - number: 2
+    coordinates: [   -0.16376790000000,     0.51557400000000,     0.56800529000000]
+  - number: 1
+    coordinates: [    0.40875639000000,    -0.37199720000000,    -0.06329474000000]
+  - number: 2
+    coordinates: [    0.16376790000000,    -0.51557400000000,    -0.56800529000000]
+  - number: 1
+    coordinates: [   -0.37199720000000,    -0.40875639000000,     0.06329474000000]
+  - number: 2
+    coordinates: [   -0.51557400000000,    -0.16376790000000,     0.56800529000000]
+  - number: 1
+    coordinates: [    0.37199720000000,     0.40875639000000,    -0.06329474000000]
+  - number: 2
+    coordinates: [    0.51557400000000,     0.16376790000000,    -0.56800529000000]
+  - number: 1
+    coordinates: [    0.40875639000000,    -0.37199720000000,     0.06329474000000]
+  - number: 2
+    coordinates: [    0.16376790000000,    -0.51557400000000,     0.56800529000000]
+  - number: 1
+    coordinates: [   -0.40875639000000,     0.37199720000000,    -0.06329474000000]
+  - number: 2
+    coordinates: [   -0.16376790000000,     0.51557400000000,    -0.56800529000000]
+  - number: 1
+    coordinates: [    0.37199720000000,    -0.40875639000000,     0.43670526000000]
+  - number: 2
+    coordinates: [    0.51557400000000,    -0.16376790000000,    -0.06800529000000]
+  - number: 1
+    coordinates: [   -0.37199720000000,     0.40875639000000,     0.56329474000000]
+  - number: 2
+    coordinates: [   -0.51557400000000,     0.16376790000000,     1.06800529000000]
+  - number: 1
+    coordinates: [   -0.40875639000000,    -0.37199720000000,     0.43670526000000]
+  - number: 2
+    coordinates: [   -0.16376790000000,    -0.51557400000000,    -0.06800529000000]
+  - number: 1
+    coordinates: [    0.40875639000000,     0.37199720000000,     0.56329474000000]
+  - number: 2
+    coordinates: [    0.16376790000000,     0.51557400000000,     1.06800529000000]
+  - number: 1
+    coordinates: [   -0.37199720000000,     0.40875639000000,     0.43670526000000]
+  - number: 2
+    coordinates: [   -0.51557400000000,     0.16376790000000,    -0.06800529000000]
+  - number: 1
+    coordinates: [    0.37199720000000,    -0.40875639000000,     0.56329474000000]
+  - number: 2
+    coordinates: [    0.51557400000000,    -0.16376790000000,     1.06800529000000]
+  - number: 1
+    coordinates: [    0.40875639000000,     0.37199720000000,     0.43670526000000]
+  - number: 2
+    coordinates: [    0.16376790000000,     0.51557400000000,    -0.06800529000000]
+  - number: 1
+    coordinates: [   -0.40875639000000,    -0.37199720000000,     0.56329474000000]
+  - number: 2
+    coordinates: [   -0.16376790000000,    -0.51557400000000,     1.06800529000000]
diff --git a/test/functional/python/data/tetragonal/unitcell_125.yaml b/test/functional/python/data/tetragonal/unitcell_125.yaml
new file mode 100644
index 000000000..ede7886fe
--- /dev/null
+++ b/test/functional/python/data/tetragonal/unitcell_125.yaml
@@ -0,0 +1,73 @@
+space_group:
+  number: 125
+
+unitcell:
+  lattice:
+  - [   10.00000000000000,     0.00000000000000,     0.00000000000000]
+  - [    0.00000000000000,    10.00000000000000,     0.00000000000000]
+  - [    0.00000000000000,     0.00000000000000,    11.00000000000000]
+  points:
+  - number: 1
+    coordinates: [    0.37199720000000,     0.40875639000000,     0.06329474000000]
+  - number: 2
+    coordinates: [    0.51557400000000,     0.16376790000000,     0.56800529000000]
+  - number: 1
+    coordinates: [   -0.40875639000000,     0.37199720000000,     0.06329474000000]
+  - number: 2
+    coordinates: [   -0.16376790000000,     0.51557400000000,     0.56800529000000]
+  - number: 1
+    coordinates: [   -0.37199720000000,    -0.40875639000000,     0.06329474000000]
+  - number: 2
+    coordinates: [   -0.51557400000000,    -0.16376790000000,     0.56800529000000]
+  - number: 1
+    coordinates: [    0.40875639000000,    -0.37199720000000,     0.06329474000000]
+  - number: 2
+    coordinates: [    0.16376790000000,    -0.51557400000000,     0.56800529000000]
+  - number: 1
+    coordinates: [    0.37199720000000,    -0.40875639000000,    -0.06329474000000]
+  - number: 2
+    coordinates: [    0.51557400000000,    -0.16376790000000,    -0.56800529000000]
+  - number: 1
+    coordinates: [   -0.40875639000000,    -0.37199720000000,    -0.06329474000000]
+  - number: 2
+    coordinates: [   -0.16376790000000,    -0.51557400000000,    -0.56800529000000]
+  - number: 1
+    coordinates: [   -0.37199720000000,     0.40875639000000,    -0.06329474000000]
+  - number: 2
+    coordinates: [   -0.51557400000000,     0.16376790000000,    -0.56800529000000]
+  - number: 1
+    coordinates: [    0.40875639000000,     0.37199720000000,    -0.06329474000000]
+  - number: 2
+    coordinates: [    0.16376790000000,     0.51557400000000,    -0.56800529000000]
+  - number: 1
+    coordinates: [    0.12800280000000,     0.09124361000000,    -0.06329474000000]
+  - number: 2
+    coordinates: [   -0.01557400000000,     0.33623210000000,    -0.56800529000000]
+  - number: 1
+    coordinates: [    0.90875639000000,     0.12800280000000,    -0.06329474000000]
+  - number: 2
+    coordinates: [    0.66376790000000,    -0.01557400000000,    -0.56800529000000]
+  - number: 1
+    coordinates: [    0.87199720000000,     0.90875639000000,    -0.06329474000000]
+  - number: 2
+    coordinates: [    1.01557400000000,     0.66376790000000,    -0.56800529000000]
+  - number: 1
+    coordinates: [    0.09124361000000,     0.87199720000000,    -0.06329474000000]
+  - number: 2
+    coordinates: [    0.33623210000000,     1.01557400000000,    -0.56800529000000]
+  - number: 1
+    coordinates: [    0.12800280000000,     0.90875639000000,     0.06329474000000]
+  - number: 2
+    coordinates: [   -0.01557400000000,     0.66376790000000,     0.56800529000000]
+  - number: 1
+    coordinates: [    0.90875639000000,     0.87199720000000,     0.06329474000000]
+  - number: 2
+    coordinates: [    0.66376790000000,     1.01557400000000,     0.56800529000000]
+  - number: 1
+    coordinates: [    0.87199720000000,     0.09124361000000,     0.06329474000000]
+  - number: 2
+    coordinates: [    1.01557400000000,     0.33623210000000,     0.56800529000000]
+  - number: 1
+    coordinates: [    0.09124361000000,     0.12800280000000,     0.06329474000000]
+  - number: 2
+    coordinates: [    0.33623210000000,    -0.01557400000000,     0.56800529000000]
diff --git a/test/functional/python/data/tetragonal/unitcell_126.yaml b/test/functional/python/data/tetragonal/unitcell_126.yaml
new file mode 100644
index 000000000..e549e0f20
--- /dev/null
+++ b/test/functional/python/data/tetragonal/unitcell_126.yaml
@@ -0,0 +1,73 @@
+space_group:
+  number: 126
+
+unitcell:
+  lattice:
+  - [   10.00000000000000,     0.00000000000000,     0.00000000000000]
+  - [    0.00000000000000,    10.00000000000000,     0.00000000000000]
+  - [    0.00000000000000,     0.00000000000000,    11.00000000000000]
+  points:
+  - number: 1
+    coordinates: [    0.37199720000000,     0.40875639000000,     0.06329474000000]
+  - number: 2
+    coordinates: [    0.51557400000000,     0.16376790000000,     0.56800529000000]
+  - number: 1
+    coordinates: [   -0.40875639000000,     0.37199720000000,     0.06329474000000]
+  - number: 2
+    coordinates: [   -0.16376790000000,     0.51557400000000,     0.56800529000000]
+  - number: 1
+    coordinates: [   -0.37199720000000,    -0.40875639000000,     0.06329474000000]
+  - number: 2
+    coordinates: [   -0.51557400000000,    -0.16376790000000,     0.56800529000000]
+  - number: 1
+    coordinates: [    0.40875639000000,    -0.37199720000000,     0.06329474000000]
+  - number: 2
+    coordinates: [    0.16376790000000,    -0.51557400000000,     0.56800529000000]
+  - number: 1
+    coordinates: [    0.37199720000000,    -0.40875639000000,    -0.06329474000000]
+  - number: 2
+    coordinates: [    0.51557400000000,    -0.16376790000000,    -0.56800529000000]
+  - number: 1
+    coordinates: [   -0.40875639000000,    -0.37199720000000,    -0.06329474000000]
+  - number: 2
+    coordinates: [   -0.16376790000000,    -0.51557400000000,    -0.56800529000000]
+  - number: 1
+    coordinates: [   -0.37199720000000,     0.40875639000000,    -0.06329474000000]
+  - number: 2
+    coordinates: [   -0.51557400000000,     0.16376790000000,    -0.56800529000000]
+  - number: 1
+    coordinates: [    0.40875639000000,     0.37199720000000,    -0.06329474000000]
+  - number: 2
+    coordinates: [    0.16376790000000,     0.51557400000000,    -0.56800529000000]
+  - number: 1
+    coordinates: [    0.12800280000000,     0.09124361000000,     0.43670526000000]
+  - number: 2
+    coordinates: [   -0.01557400000000,     0.33623210000000,    -0.06800529000000]
+  - number: 1
+    coordinates: [    0.90875639000000,     0.12800280000000,     0.43670526000000]
+  - number: 2
+    coordinates: [    0.66376790000000,    -0.01557400000000,    -0.06800529000000]
+  - number: 1
+    coordinates: [    0.87199720000000,     0.90875639000000,     0.43670526000000]
+  - number: 2
+    coordinates: [    1.01557400000000,     0.66376790000000,    -0.06800529000000]
+  - number: 1
+    coordinates: [    0.09124361000000,     0.87199720000000,     0.43670526000000]
+  - number: 2
+    coordinates: [    0.33623210000000,     1.01557400000000,    -0.06800529000000]
+  - number: 1
+    coordinates: [    0.12800280000000,     0.90875639000000,     0.56329474000000]
+  - number: 2
+    coordinates: [   -0.01557400000000,     0.66376790000000,     1.06800529000000]
+  - number: 1
+    coordinates: [    0.90875639000000,     0.87199720000000,     0.56329474000000]
+  - number: 2
+    coordinates: [    0.66376790000000,     1.01557400000000,     1.06800529000000]
+  - number: 1
+    coordinates: [    0.87199720000000,     0.09124361000000,     0.56329474000000]
+  - number: 2
+    coordinates: [    1.01557400000000,     0.33623210000000,     1.06800529000000]
+  - number: 1
+    coordinates: [    0.09124361000000,     0.12800280000000,     0.56329474000000]
+  - number: 2
+    coordinates: [    0.33623210000000,    -0.01557400000000,     1.06800529000000]
diff --git a/test/functional/python/data/tetragonal/unitcell_127.yaml b/test/functional/python/data/tetragonal/unitcell_127.yaml
new file mode 100644
index 000000000..a97da0098
--- /dev/null
+++ b/test/functional/python/data/tetragonal/unitcell_127.yaml
@@ -0,0 +1,73 @@
+space_group:
+  number: 127
+
+unitcell:
+  lattice:
+  - [   10.00000000000000,     0.00000000000000,     0.00000000000000]
+  - [    0.00000000000000,    10.00000000000000,     0.00000000000000]
+  - [    0.00000000000000,     0.00000000000000,    11.00000000000000]
+  points:
+  - number: 1
+    coordinates: [    0.37199720000000,     0.40875639000000,     0.06329474000000]
+  - number: 2
+    coordinates: [    0.51557400000000,     0.16376790000000,     0.56800529000000]
+  - number: 1
+    coordinates: [   -0.37199720000000,    -0.40875639000000,    -0.06329474000000]
+  - number: 2
+    coordinates: [   -0.51557400000000,    -0.16376790000000,    -0.56800529000000]
+  - number: 1
+    coordinates: [   -0.40875639000000,     0.37199720000000,     0.06329474000000]
+  - number: 2
+    coordinates: [   -0.16376790000000,     0.51557400000000,     0.56800529000000]
+  - number: 1
+    coordinates: [    0.40875639000000,    -0.37199720000000,    -0.06329474000000]
+  - number: 2
+    coordinates: [    0.16376790000000,    -0.51557400000000,    -0.56800529000000]
+  - number: 1
+    coordinates: [   -0.37199720000000,    -0.40875639000000,     0.06329474000000]
+  - number: 2
+    coordinates: [   -0.51557400000000,    -0.16376790000000,     0.56800529000000]
+  - number: 1
+    coordinates: [    0.37199720000000,     0.40875639000000,    -0.06329474000000]
+  - number: 2
+    coordinates: [    0.51557400000000,     0.16376790000000,    -0.56800529000000]
+  - number: 1
+    coordinates: [    0.40875639000000,    -0.37199720000000,     0.06329474000000]
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+    coordinates: [    0.16376790000000,    -0.51557400000000,     0.56800529000000]
+  - number: 1
+    coordinates: [   -0.40875639000000,     0.37199720000000,    -0.06329474000000]
+  - number: 2
+    coordinates: [   -0.16376790000000,     0.51557400000000,    -0.56800529000000]
+  - number: 1
+    coordinates: [    0.87199720000000,     0.09124361000000,    -0.06329474000000]
+  - number: 2
+    coordinates: [    1.01557400000000,     0.33623210000000,    -0.56800529000000]
+  - number: 1
+    coordinates: [    0.12800280000000,     0.90875639000000,     0.06329474000000]
+  - number: 2
+    coordinates: [   -0.01557400000000,     0.66376790000000,     0.56800529000000]
+  - number: 1
+    coordinates: [    0.09124361000000,     0.12800280000000,    -0.06329474000000]
+  - number: 2
+    coordinates: [    0.33623210000000,    -0.01557400000000,    -0.56800529000000]
+  - number: 1
+    coordinates: [    0.90875639000000,     0.87199720000000,     0.06329474000000]
+  - number: 2
+    coordinates: [    0.66376790000000,     1.01557400000000,     0.56800529000000]
+  - number: 1
+    coordinates: [    0.12800280000000,     0.90875639000000,    -0.06329474000000]
+  - number: 2
+    coordinates: [   -0.01557400000000,     0.66376790000000,    -0.56800529000000]
+  - number: 1
+    coordinates: [    0.87199720000000,     0.09124361000000,     0.06329474000000]
+  - number: 2
+    coordinates: [    1.01557400000000,     0.33623210000000,     0.56800529000000]
+  - number: 1
+    coordinates: [    0.90875639000000,     0.87199720000000,    -0.06329474000000]
+  - number: 2
+    coordinates: [    0.66376790000000,     1.01557400000000,    -0.56800529000000]
+  - number: 1
+    coordinates: [    0.09124361000000,     0.12800280000000,     0.06329474000000]
+  - number: 2
+    coordinates: [    0.33623210000000,    -0.01557400000000,     0.56800529000000]
diff --git a/test/functional/python/data/tetragonal/unitcell_128.yaml b/test/functional/python/data/tetragonal/unitcell_128.yaml
new file mode 100644
index 000000000..3b8b16063
--- /dev/null
+++ b/test/functional/python/data/tetragonal/unitcell_128.yaml
@@ -0,0 +1,73 @@
+space_group:
+  number: 128
+
+unitcell:
+  lattice:
+  - [   10.00000000000000,     0.00000000000000,     0.00000000000000]
+  - [    0.00000000000000,    10.00000000000000,     0.00000000000000]
+  - [    0.00000000000000,     0.00000000000000,    11.00000000000000]
+  points:
+  - number: 1
+    coordinates: [    0.37199720000000,     0.40875639000000,     0.06329474000000]
+  - number: 2
+    coordinates: [    0.51557400000000,     0.16376790000000,     0.56800529000000]
+  - number: 1
+    coordinates: [   -0.37199720000000,    -0.40875639000000,    -0.06329474000000]
+  - number: 2
+    coordinates: [   -0.51557400000000,    -0.16376790000000,    -0.56800529000000]
+  - number: 1
+    coordinates: [   -0.40875639000000,     0.37199720000000,     0.06329474000000]
+  - number: 2
+    coordinates: [   -0.16376790000000,     0.51557400000000,     0.56800529000000]
+  - number: 1
+    coordinates: [    0.40875639000000,    -0.37199720000000,    -0.06329474000000]
+  - number: 2
+    coordinates: [    0.16376790000000,    -0.51557400000000,    -0.56800529000000]
+  - number: 1
+    coordinates: [   -0.37199720000000,    -0.40875639000000,     0.06329474000000]
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+    coordinates: [   -0.51557400000000,    -0.16376790000000,     0.56800529000000]
+  - number: 1
+    coordinates: [    0.37199720000000,     0.40875639000000,    -0.06329474000000]
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+    coordinates: [    0.51557400000000,     0.16376790000000,    -0.56800529000000]
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+    coordinates: [    0.16376790000000,    -0.51557400000000,     0.56800529000000]
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+    coordinates: [   -0.40875639000000,     0.37199720000000,    -0.06329474000000]
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+    coordinates: [   -0.16376790000000,     0.51557400000000,    -0.56800529000000]
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+    coordinates: [    0.87199720000000,     0.09124361000000,     0.43670526000000]
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+    coordinates: [    1.01557400000000,     0.33623210000000,    -0.06800529000000]
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+    coordinates: [    0.12800280000000,     0.90875639000000,     0.56329474000000]
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+    coordinates: [   -0.01557400000000,     0.66376790000000,     1.06800529000000]
+  - number: 1
+    coordinates: [    0.09124361000000,     0.12800280000000,     0.43670526000000]
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+    coordinates: [    0.33623210000000,    -0.01557400000000,    -0.06800529000000]
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+    coordinates: [    0.90875639000000,     0.87199720000000,     0.56329474000000]
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+    coordinates: [    0.66376790000000,     1.01557400000000,     1.06800529000000]
+  - number: 1
+    coordinates: [    0.12800280000000,     0.90875639000000,     0.43670526000000]
+  - number: 2
+    coordinates: [   -0.01557400000000,     0.66376790000000,    -0.06800529000000]
+  - number: 1
+    coordinates: [    0.87199720000000,     0.09124361000000,     0.56329474000000]
+  - number: 2
+    coordinates: [    1.01557400000000,     0.33623210000000,     1.06800529000000]
+  - number: 1
+    coordinates: [    0.90875639000000,     0.87199720000000,     0.43670526000000]
+  - number: 2
+    coordinates: [    0.66376790000000,     1.01557400000000,    -0.06800529000000]
+  - number: 1
+    coordinates: [    0.09124361000000,     0.12800280000000,     0.56329474000000]
+  - number: 2
+    coordinates: [    0.33623210000000,    -0.01557400000000,     1.06800529000000]
diff --git a/test/functional/python/data/tetragonal/unitcell_129.yaml b/test/functional/python/data/tetragonal/unitcell_129.yaml
new file mode 100644
index 000000000..df0e3b835
--- /dev/null
+++ b/test/functional/python/data/tetragonal/unitcell_129.yaml
@@ -0,0 +1,73 @@
+space_group:
+  number: 129
+
+unitcell:
+  lattice:
+  - [   10.00000000000000,     0.00000000000000,     0.00000000000000]
+  - [    0.00000000000000,    10.00000000000000,     0.00000000000000]
+  - [    0.00000000000000,     0.00000000000000,    11.00000000000000]
+  points:
+  - number: 1
+    coordinates: [    0.37199720000000,     0.40875639000000,     0.06329474000000]
+  - number: 2
+    coordinates: [    0.51557400000000,     0.16376790000000,     0.56800529000000]
+  - number: 1
+    coordinates: [    0.09124361000000,     0.87199720000000,     0.06329474000000]
+  - number: 2
+    coordinates: [    0.33623210000000,     1.01557400000000,     0.56800529000000]
+  - number: 1
+    coordinates: [   -0.37199720000000,    -0.40875639000000,     0.06329474000000]
+  - number: 2
+    coordinates: [   -0.51557400000000,    -0.16376790000000,     0.56800529000000]
+  - number: 1
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diff --git a/test/functional/python/data/tetragonal/unitcell_130.yaml b/test/functional/python/data/tetragonal/unitcell_130.yaml
new file mode 100644
index 000000000..80f25fbdc
--- /dev/null
+++ b/test/functional/python/data/tetragonal/unitcell_130.yaml
@@ -0,0 +1,73 @@
+space_group:
+  number: 130
+
+unitcell:
+  lattice:
+  - [   10.00000000000000,     0.00000000000000,     0.00000000000000]
+  - [    0.00000000000000,    10.00000000000000,     0.00000000000000]
+  - [    0.00000000000000,     0.00000000000000,    11.00000000000000]
+  points:
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+    coordinates: [    0.37199720000000,     0.40875639000000,     0.06329474000000]
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+    coordinates: [    0.51557400000000,     0.16376790000000,     0.56800529000000]
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+    coordinates: [    0.09124361000000,     0.87199720000000,     0.06329474000000]
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+    coordinates: [    0.33623210000000,     1.01557400000000,     0.56800529000000]
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+    coordinates: [   -0.51557400000000,    -0.16376790000000,     0.56800529000000]
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+    coordinates: [   -0.37199720000000,     0.40875639000000,     0.56329474000000]
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+    coordinates: [   -0.51557400000000,     0.16376790000000,     1.06800529000000]
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+    coordinates: [    0.90875639000000,     0.87199720000000,     0.56329474000000]
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+    coordinates: [    0.66376790000000,     1.01557400000000,     1.06800529000000]
+  - number: 1
+    coordinates: [    0.37199720000000,    -0.40875639000000,     0.56329474000000]
+  - number: 2
+    coordinates: [    0.51557400000000,    -0.16376790000000,     1.06800529000000]
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+    coordinates: [    0.09124361000000,     0.12800280000000,     0.56329474000000]
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+    coordinates: [    0.33623210000000,    -0.01557400000000,     1.06800529000000]
diff --git a/test/functional/python/data/tetragonal/unitcell_131.yaml b/test/functional/python/data/tetragonal/unitcell_131.yaml
new file mode 100644
index 000000000..a8829db61
--- /dev/null
+++ b/test/functional/python/data/tetragonal/unitcell_131.yaml
@@ -0,0 +1,73 @@
+space_group:
+  number: 131
+
+unitcell:
+  lattice:
+  - [   10.00000000000000,     0.00000000000000,     0.00000000000000]
+  - [    0.00000000000000,    10.00000000000000,     0.00000000000000]
+  - [    0.00000000000000,     0.00000000000000,    11.00000000000000]
+  points:
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+    coordinates: [    0.37199720000000,     0.40875639000000,     0.06329474000000]
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+    coordinates: [    0.51557400000000,     0.16376790000000,     0.56800529000000]
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+    coordinates: [   -0.37199720000000,    -0.40875639000000,    -0.06329474000000]
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+    coordinates: [   -0.16376790000000,     0.51557400000000,     1.06800529000000]
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+    coordinates: [   -0.51557400000000,     0.16376790000000,    -0.56800529000000]
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+  - number: 2
+    coordinates: [    0.51557400000000,    -0.16376790000000,     0.56800529000000]
+  - number: 1
+    coordinates: [    0.40875639000000,     0.37199720000000,     0.43670526000000]
+  - number: 2
+    coordinates: [    0.16376790000000,     0.51557400000000,    -0.06800529000000]
+  - number: 1
+    coordinates: [   -0.40875639000000,    -0.37199720000000,     0.56329474000000]
+  - number: 2
+    coordinates: [   -0.16376790000000,    -0.51557400000000,     1.06800529000000]
diff --git a/test/functional/python/data/tetragonal/unitcell_132.yaml b/test/functional/python/data/tetragonal/unitcell_132.yaml
new file mode 100644
index 000000000..80e0aad28
--- /dev/null
+++ b/test/functional/python/data/tetragonal/unitcell_132.yaml
@@ -0,0 +1,73 @@
+space_group:
+  number: 132
+
+unitcell:
+  lattice:
+  - [   10.00000000000000,     0.00000000000000,     0.00000000000000]
+  - [    0.00000000000000,    10.00000000000000,     0.00000000000000]
+  - [    0.00000000000000,     0.00000000000000,    11.00000000000000]
+  points:
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+    coordinates: [    0.37199720000000,     0.40875639000000,     0.06329474000000]
+  - number: 2
+    coordinates: [    0.51557400000000,     0.16376790000000,     0.56800529000000]
+  - number: 1
+    coordinates: [   -0.37199720000000,    -0.40875639000000,    -0.06329474000000]
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+    coordinates: [   -0.51557400000000,    -0.16376790000000,    -0.56800529000000]
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+    coordinates: [   -0.16376790000000,     0.51557400000000,     1.06800529000000]
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+    coordinates: [    0.16376790000000,     0.51557400000000,     0.56800529000000]
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+    coordinates: [   -0.37199720000000,     0.40875639000000,     0.43670526000000]
+  - number: 2
+    coordinates: [   -0.51557400000000,     0.16376790000000,    -0.06800529000000]
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+    coordinates: [    0.37199720000000,    -0.40875639000000,     0.56329474000000]
+  - number: 2
+    coordinates: [    0.51557400000000,    -0.16376790000000,     1.06800529000000]
+  - number: 1
+    coordinates: [    0.40875639000000,     0.37199720000000,    -0.06329474000000]
+  - number: 2
+    coordinates: [    0.16376790000000,     0.51557400000000,    -0.56800529000000]
+  - number: 1
+    coordinates: [   -0.40875639000000,    -0.37199720000000,     0.06329474000000]
+  - number: 2
+    coordinates: [   -0.16376790000000,    -0.51557400000000,     0.56800529000000]
diff --git a/test/functional/python/data/tetragonal/unitcell_133.yaml b/test/functional/python/data/tetragonal/unitcell_133.yaml
new file mode 100644
index 000000000..6a0ecab58
--- /dev/null
+++ b/test/functional/python/data/tetragonal/unitcell_133.yaml
@@ -0,0 +1,73 @@
+space_group:
+  number: 133
+
+unitcell:
+  lattice:
+  - [   10.00000000000000,     0.00000000000000,     0.00000000000000]
+  - [    0.00000000000000,    10.00000000000000,     0.00000000000000]
+  - [    0.00000000000000,     0.00000000000000,    11.00000000000000]
+  points:
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+    coordinates: [    0.37199720000000,     0.40875639000000,     0.06329474000000]
+  - number: 2
+    coordinates: [    0.51557400000000,     0.16376790000000,     0.56800529000000]
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+    coordinates: [   -0.01557400000000,     0.66376790000000,     0.56800529000000]
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+    coordinates: [    0.40875639000000,     0.37199720000000,     0.56329474000000]
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+    coordinates: [    0.16376790000000,     0.51557400000000,     1.06800529000000]
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+    coordinates: [    0.87199720000000,     0.09124361000000,     0.06329474000000]
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+    coordinates: [    1.01557400000000,     0.33623210000000,     0.56800529000000]
+  - number: 1
+    coordinates: [   -0.40875639000000,    -0.37199720000000,     0.56329474000000]
+  - number: 2
+    coordinates: [   -0.16376790000000,    -0.51557400000000,     1.06800529000000]
diff --git a/test/functional/python/data/tetragonal/unitcell_134.yaml b/test/functional/python/data/tetragonal/unitcell_134.yaml
new file mode 100644
index 000000000..75cbe72fe
--- /dev/null
+++ b/test/functional/python/data/tetragonal/unitcell_134.yaml
@@ -0,0 +1,73 @@
+space_group:
+  number: 134
+
+unitcell:
+  lattice:
+  - [   10.00000000000000,     0.00000000000000,     0.00000000000000]
+  - [    0.00000000000000,    10.00000000000000,     0.00000000000000]
+  - [    0.00000000000000,     0.00000000000000,    11.00000000000000]
+  points:
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+    coordinates: [    0.37199720000000,     0.40875639000000,     0.06329474000000]
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+    coordinates: [    0.51557400000000,     0.16376790000000,     0.56800529000000]
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+    coordinates: [    0.09124361000000,     0.87199720000000,     0.56329474000000]
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+    coordinates: [    0.33623210000000,     1.01557400000000,     1.06800529000000]
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+    coordinates: [    1.01557400000000,     0.33623210000000,     1.06800529000000]
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diff --git a/test/functional/python/data/tetragonal/unitcell_135.yaml b/test/functional/python/data/tetragonal/unitcell_135.yaml
new file mode 100644
index 000000000..a2233d7e8
--- /dev/null
+++ b/test/functional/python/data/tetragonal/unitcell_135.yaml
@@ -0,0 +1,73 @@
+space_group:
+  number: 135
+
+unitcell:
+  lattice:
+  - [   10.00000000000000,     0.00000000000000,     0.00000000000000]
+  - [    0.00000000000000,    10.00000000000000,     0.00000000000000]
+  - [    0.00000000000000,     0.00000000000000,    11.00000000000000]
+  points:
+  - number: 1
+    coordinates: [    0.37199720000000,     0.40875639000000,     0.06329474000000]
+  - number: 2
+    coordinates: [    0.51557400000000,     0.16376790000000,     0.56800529000000]
+  - number: 1
+    coordinates: [   -0.37199720000000,    -0.40875639000000,    -0.06329474000000]
+  - number: 2
+    coordinates: [   -0.51557400000000,    -0.16376790000000,    -0.56800529000000]
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+    coordinates: [   -0.40875639000000,     0.37199720000000,     0.56329474000000]
+  - number: 2
+    coordinates: [   -0.16376790000000,     0.51557400000000,     1.06800529000000]
+  - number: 1
+    coordinates: [    0.40875639000000,    -0.37199720000000,     0.43670526000000]
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+    coordinates: [    0.16376790000000,    -0.51557400000000,    -0.06800529000000]
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+    coordinates: [   -0.37199720000000,    -0.40875639000000,     0.06329474000000]
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+    coordinates: [   -0.51557400000000,    -0.16376790000000,     0.56800529000000]
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+    coordinates: [    0.37199720000000,     0.40875639000000,    -0.06329474000000]
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+    coordinates: [    0.51557400000000,     0.16376790000000,    -0.56800529000000]
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+    coordinates: [    1.01557400000000,     0.33623210000000,    -0.56800529000000]
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+    coordinates: [   -0.01557400000000,     0.66376790000000,     0.56800529000000]
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+    coordinates: [    0.09124361000000,     0.12800280000000,     0.43670526000000]
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+    coordinates: [    0.12800280000000,     0.90875639000000,    -0.06329474000000]
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+    coordinates: [   -0.01557400000000,     0.66376790000000,    -0.56800529000000]
+  - number: 1
+    coordinates: [    0.87199720000000,     0.09124361000000,     0.06329474000000]
+  - number: 2
+    coordinates: [    1.01557400000000,     0.33623210000000,     0.56800529000000]
+  - number: 1
+    coordinates: [    0.90875639000000,     0.87199720000000,     0.43670526000000]
+  - number: 2
+    coordinates: [    0.66376790000000,     1.01557400000000,    -0.06800529000000]
+  - number: 1
+    coordinates: [    0.09124361000000,     0.12800280000000,     0.56329474000000]
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+    coordinates: [    0.33623210000000,    -0.01557400000000,     1.06800529000000]
diff --git a/test/functional/python/data/tetragonal/unitcell_136.yaml b/test/functional/python/data/tetragonal/unitcell_136.yaml
new file mode 100644
index 000000000..a9f7772a4
--- /dev/null
+++ b/test/functional/python/data/tetragonal/unitcell_136.yaml
@@ -0,0 +1,73 @@
+space_group:
+  number: 136
+
+unitcell:
+  lattice:
+  - [   10.00000000000000,     0.00000000000000,     0.00000000000000]
+  - [    0.00000000000000,    10.00000000000000,     0.00000000000000]
+  - [    0.00000000000000,     0.00000000000000,    11.00000000000000]
+  points:
+  - number: 1
+    coordinates: [    0.37199720000000,     0.40875639000000,     0.06329474000000]
+  - number: 2
+    coordinates: [    0.51557400000000,     0.16376790000000,     0.56800529000000]
+  - number: 1
+    coordinates: [   -0.37199720000000,    -0.40875639000000,    -0.06329474000000]
+  - number: 2
+    coordinates: [   -0.51557400000000,    -0.16376790000000,    -0.56800529000000]
+  - number: 1
+    coordinates: [    0.09124361000000,     0.87199720000000,     0.56329474000000]
+  - number: 2
+    coordinates: [    0.33623210000000,     1.01557400000000,     1.06800529000000]
+  - number: 1
+    coordinates: [    0.90875639000000,     0.12800280000000,     0.43670526000000]
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+    coordinates: [    0.66376790000000,    -0.01557400000000,    -0.06800529000000]
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+    coordinates: [   -0.37199720000000,    -0.40875639000000,     0.06329474000000]
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+    coordinates: [   -0.51557400000000,    -0.16376790000000,     0.56800529000000]
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+    coordinates: [    0.37199720000000,     0.40875639000000,    -0.06329474000000]
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+    coordinates: [    0.51557400000000,     0.16376790000000,    -0.56800529000000]
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+    coordinates: [    1.01557400000000,     0.33623210000000,    -0.06800529000000]
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+    coordinates: [   -0.01557400000000,     0.66376790000000,     1.06800529000000]
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+    coordinates: [    0.16376790000000,     0.51557400000000,     0.56800529000000]
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+    coordinates: [    0.12800280000000,     0.90875639000000,     0.43670526000000]
+  - number: 2
+    coordinates: [   -0.01557400000000,     0.66376790000000,    -0.06800529000000]
+  - number: 1
+    coordinates: [    0.87199720000000,     0.09124361000000,     0.56329474000000]
+  - number: 2
+    coordinates: [    1.01557400000000,     0.33623210000000,     1.06800529000000]
+  - number: 1
+    coordinates: [    0.40875639000000,     0.37199720000000,    -0.06329474000000]
+  - number: 2
+    coordinates: [    0.16376790000000,     0.51557400000000,    -0.56800529000000]
+  - number: 1
+    coordinates: [   -0.40875639000000,    -0.37199720000000,     0.06329474000000]
+  - number: 2
+    coordinates: [   -0.16376790000000,    -0.51557400000000,     0.56800529000000]
diff --git a/test/functional/python/data/tetragonal/unitcell_137.yaml b/test/functional/python/data/tetragonal/unitcell_137.yaml
new file mode 100644
index 000000000..4acc450ad
--- /dev/null
+++ b/test/functional/python/data/tetragonal/unitcell_137.yaml
@@ -0,0 +1,73 @@
+space_group:
+  number: 137
+
+unitcell:
+  lattice:
+  - [   10.00000000000000,     0.00000000000000,     0.00000000000000]
+  - [    0.00000000000000,    10.00000000000000,     0.00000000000000]
+  - [    0.00000000000000,     0.00000000000000,    11.00000000000000]
+  points:
+  - number: 1
+    coordinates: [    0.37199720000000,     0.40875639000000,     0.06329474000000]
+  - number: 2
+    coordinates: [    0.51557400000000,     0.16376790000000,     0.56800529000000]
+  - number: 1
+    coordinates: [    0.09124361000000,     0.87199720000000,     0.56329474000000]
+  - number: 2
+    coordinates: [    0.33623210000000,     1.01557400000000,     1.06800529000000]
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+    coordinates: [   -0.37199720000000,    -0.40875639000000,     0.06329474000000]
+  - number: 2
+    coordinates: [   -0.51557400000000,    -0.16376790000000,     0.56800529000000]
+  - number: 1
+    coordinates: [    0.90875639000000,     0.12800280000000,     0.56329474000000]
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+    coordinates: [   -0.16376790000000,    -0.51557400000000,    -0.56800529000000]
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+    coordinates: [   -0.16376790000000,     0.51557400000000,    -0.56800529000000]
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+    coordinates: [   -0.37199720000000,     0.40875639000000,     0.06329474000000]
+  - number: 2
+    coordinates: [   -0.51557400000000,     0.16376790000000,     0.56800529000000]
+  - number: 1
+    coordinates: [    0.90875639000000,     0.87199720000000,     0.56329474000000]
+  - number: 2
+    coordinates: [    0.66376790000000,     1.01557400000000,     1.06800529000000]
+  - number: 1
+    coordinates: [    0.37199720000000,    -0.40875639000000,     0.06329474000000]
+  - number: 2
+    coordinates: [    0.51557400000000,    -0.16376790000000,     0.56800529000000]
+  - number: 1
+    coordinates: [    0.09124361000000,     0.12800280000000,     0.56329474000000]
+  - number: 2
+    coordinates: [    0.33623210000000,    -0.01557400000000,     1.06800529000000]
diff --git a/test/functional/python/data/tetragonal/unitcell_138.yaml b/test/functional/python/data/tetragonal/unitcell_138.yaml
new file mode 100644
index 000000000..7bcc59814
--- /dev/null
+++ b/test/functional/python/data/tetragonal/unitcell_138.yaml
@@ -0,0 +1,73 @@
+space_group:
+  number: 138
+
+unitcell:
+  lattice:
+  - [   10.00000000000000,     0.00000000000000,     0.00000000000000]
+  - [    0.00000000000000,    10.00000000000000,     0.00000000000000]
+  - [    0.00000000000000,     0.00000000000000,    11.00000000000000]
+  points:
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+    coordinates: [    0.37199720000000,     0.40875639000000,     0.06329474000000]
+  - number: 2
+    coordinates: [    0.51557400000000,     0.16376790000000,     0.56800529000000]
+  - number: 1
+    coordinates: [    0.09124361000000,     0.87199720000000,     0.56329474000000]
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+    coordinates: [    0.33623210000000,     1.01557400000000,     1.06800529000000]
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+    coordinates: [   -0.37199720000000,    -0.40875639000000,     0.06329474000000]
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+    coordinates: [   -0.51557400000000,    -0.16376790000000,     0.56800529000000]
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+    coordinates: [   -0.51557400000000,     0.16376790000000,     1.06800529000000]
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+    coordinates: [    0.66376790000000,     1.01557400000000,     0.56800529000000]
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+    coordinates: [    0.37199720000000,    -0.40875639000000,     0.56329474000000]
+  - number: 2
+    coordinates: [    0.51557400000000,    -0.16376790000000,     1.06800529000000]
+  - number: 1
+    coordinates: [    0.09124361000000,     0.12800280000000,     0.06329474000000]
+  - number: 2
+    coordinates: [    0.33623210000000,    -0.01557400000000,     0.56800529000000]
diff --git a/test/functional/python/data/tetragonal/unitcell_139.yaml b/test/functional/python/data/tetragonal/unitcell_139.yaml
new file mode 100644
index 000000000..0da54952c
--- /dev/null
+++ b/test/functional/python/data/tetragonal/unitcell_139.yaml
@@ -0,0 +1,137 @@
+space_group:
+  number: 139
+
+unitcell:
+  lattice:
+  - [   10.00000000000000,     0.00000000000000,     0.00000000000000]
+  - [    0.00000000000000,    10.00000000000000,     0.00000000000000]
+  - [    0.00000000000000,     0.00000000000000,    11.00000000000000]
+  points:
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+    coordinates: [    0.37199720000000,     0.40875639000000,     0.06329474000000]
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+    coordinates: [    0.51557400000000,     0.16376790000000,     0.56800529000000]
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diff --git a/test/functional/python/data/tetragonal/unitcell_140.yaml b/test/functional/python/data/tetragonal/unitcell_140.yaml
new file mode 100644
index 000000000..b8a244cb1
--- /dev/null
+++ b/test/functional/python/data/tetragonal/unitcell_140.yaml
@@ -0,0 +1,137 @@
+space_group:
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diff --git a/test/functional/python/data/tetragonal/unitcell_141.yaml b/test/functional/python/data/tetragonal/unitcell_141.yaml
new file mode 100644
index 000000000..2246a87df
--- /dev/null
+++ b/test/functional/python/data/tetragonal/unitcell_141.yaml
@@ -0,0 +1,137 @@
+space_group:
+  number: 141
+
+unitcell:
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diff --git a/test/functional/python/data/tetragonal/unitcell_142.yaml b/test/functional/python/data/tetragonal/unitcell_142.yaml
new file mode 100644
index 000000000..c97d2c353
--- /dev/null
+++ b/test/functional/python/data/tetragonal/unitcell_142.yaml
@@ -0,0 +1,137 @@
+space_group:
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+    coordinates: [    0.16376790000000,     1.01557400000000,     1.31800529000000]
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diff --git a/test/functional/python/data/tetragonal/unitcell_75.yaml b/test/functional/python/data/tetragonal/unitcell_75.yaml
new file mode 100644
index 000000000..3fc0ac6f9
--- /dev/null
+++ b/test/functional/python/data/tetragonal/unitcell_75.yaml
@@ -0,0 +1,25 @@
+space_group:
+  number: 75
+
+unitcell:
+  lattice:
+  - [   10.00000000000000,     0.00000000000000,     0.00000000000000]
+  - [    0.00000000000000,    10.00000000000000,     0.00000000000000]
+  - [    0.00000000000000,     0.00000000000000,    11.00000000000000]
+  points:
+  - number: 1
+    coordinates: [    0.37199720000000,     0.40875639000000,     0.06329474000000]
+  - number: 2
+    coordinates: [    0.51557400000000,     0.16376790000000,     0.56800529000000]
+  - number: 1
+    coordinates: [   -0.40875639000000,     0.37199720000000,     0.06329474000000]
+  - number: 2
+    coordinates: [   -0.16376790000000,     0.51557400000000,     0.56800529000000]
+  - number: 1
+    coordinates: [   -0.37199720000000,    -0.40875639000000,     0.06329474000000]
+  - number: 2
+    coordinates: [   -0.51557400000000,    -0.16376790000000,     0.56800529000000]
+  - number: 1
+    coordinates: [    0.40875639000000,    -0.37199720000000,     0.06329474000000]
+  - number: 2
+    coordinates: [    0.16376790000000,    -0.51557400000000,     0.56800529000000]
diff --git a/test/functional/python/data/tetragonal/unitcell_76.yaml b/test/functional/python/data/tetragonal/unitcell_76.yaml
new file mode 100644
index 000000000..ab6b851bf
--- /dev/null
+++ b/test/functional/python/data/tetragonal/unitcell_76.yaml
@@ -0,0 +1,25 @@
+space_group:
+  number: 76
+
+unitcell:
+  lattice:
+  - [   10.00000000000000,     0.00000000000000,     0.00000000000000]
+  - [    0.00000000000000,    10.00000000000000,     0.00000000000000]
+  - [    0.00000000000000,     0.00000000000000,    11.00000000000000]
+  points:
+  - number: 1
+    coordinates: [    0.37199720000000,     0.40875639000000,     0.06329474000000]
+  - number: 2
+    coordinates: [    0.51557400000000,     0.16376790000000,     0.56800529000000]
+  - number: 1
+    coordinates: [   -0.40875639000000,     0.37199720000000,     0.31329474000000]
+  - number: 2
+    coordinates: [   -0.16376790000000,     0.51557400000000,     0.81800529000000]
+  - number: 1
+    coordinates: [   -0.37199720000000,    -0.40875639000000,     0.56329474000000]
+  - number: 2
+    coordinates: [   -0.51557400000000,    -0.16376790000000,     1.06800529000000]
+  - number: 1
+    coordinates: [    0.40875639000000,    -0.37199720000000,     0.81329474000000]
+  - number: 2
+    coordinates: [    0.16376790000000,    -0.51557400000000,     1.31800529000000]
diff --git a/test/functional/python/data/tetragonal/unitcell_77.yaml b/test/functional/python/data/tetragonal/unitcell_77.yaml
new file mode 100644
index 000000000..b79708205
--- /dev/null
+++ b/test/functional/python/data/tetragonal/unitcell_77.yaml
@@ -0,0 +1,25 @@
+space_group:
+  number: 77
+
+unitcell:
+  lattice:
+  - [   10.00000000000000,     0.00000000000000,     0.00000000000000]
+  - [    0.00000000000000,    10.00000000000000,     0.00000000000000]
+  - [    0.00000000000000,     0.00000000000000,    11.00000000000000]
+  points:
+  - number: 1
+    coordinates: [    0.37199720000000,     0.40875639000000,     0.06329474000000]
+  - number: 2
+    coordinates: [    0.51557400000000,     0.16376790000000,     0.56800529000000]
+  - number: 1
+    coordinates: [   -0.40875639000000,     0.37199720000000,     0.56329474000000]
+  - number: 2
+    coordinates: [   -0.16376790000000,     0.51557400000000,     1.06800529000000]
+  - number: 1
+    coordinates: [   -0.37199720000000,    -0.40875639000000,     0.06329474000000]
+  - number: 2
+    coordinates: [   -0.51557400000000,    -0.16376790000000,     0.56800529000000]
+  - number: 1
+    coordinates: [    0.40875639000000,    -0.37199720000000,     0.56329474000000]
+  - number: 2
+    coordinates: [    0.16376790000000,    -0.51557400000000,     1.06800529000000]
diff --git a/test/functional/python/data/tetragonal/unitcell_78.yaml b/test/functional/python/data/tetragonal/unitcell_78.yaml
new file mode 100644
index 000000000..b614ae4d6
--- /dev/null
+++ b/test/functional/python/data/tetragonal/unitcell_78.yaml
@@ -0,0 +1,25 @@
+space_group:
+  number: 78
+
+unitcell:
+  lattice:
+  - [   10.00000000000000,     0.00000000000000,     0.00000000000000]
+  - [    0.00000000000000,    10.00000000000000,     0.00000000000000]
+  - [    0.00000000000000,     0.00000000000000,    11.00000000000000]
+  points:
+  - number: 1
+    coordinates: [    0.37199720000000,     0.40875639000000,     0.06329474000000]
+  - number: 2
+    coordinates: [    0.51557400000000,     0.16376790000000,     0.56800529000000]
+  - number: 1
+    coordinates: [   -0.40875639000000,     0.37199720000000,     0.81329474000000]
+  - number: 2
+    coordinates: [   -0.16376790000000,     0.51557400000000,     1.31800529000000]
+  - number: 1
+    coordinates: [   -0.37199720000000,    -0.40875639000000,     0.56329474000000]
+  - number: 2
+    coordinates: [   -0.51557400000000,    -0.16376790000000,     1.06800529000000]
+  - number: 1
+    coordinates: [    0.40875639000000,    -0.37199720000000,     0.31329474000000]
+  - number: 2
+    coordinates: [    0.16376790000000,    -0.51557400000000,     0.81800529000000]
diff --git a/test/functional/python/data/tetragonal/unitcell_79.yaml b/test/functional/python/data/tetragonal/unitcell_79.yaml
new file mode 100644
index 000000000..f7a8d72aa
--- /dev/null
+++ b/test/functional/python/data/tetragonal/unitcell_79.yaml
@@ -0,0 +1,41 @@
+space_group:
+  number: 79
+
+unitcell:
+  lattice:
+  - [   10.00000000000000,     0.00000000000000,     0.00000000000000]
+  - [    0.00000000000000,    10.00000000000000,     0.00000000000000]
+  - [    0.00000000000000,     0.00000000000000,    11.00000000000000]
+  points:
+  - number: 1
+    coordinates: [    0.37199720000000,     0.40875639000000,     0.06329474000000]
+  - number: 2
+    coordinates: [    0.51557400000000,     0.16376790000000,     0.56800529000000]
+  - number: 1
+    coordinates: [   -0.40875639000000,     0.37199720000000,     0.06329474000000]
+  - number: 2
+    coordinates: [   -0.16376790000000,     0.51557400000000,     0.56800529000000]
+  - number: 1
+    coordinates: [   -0.37199720000000,    -0.40875639000000,     0.06329474000000]
+  - number: 2
+    coordinates: [   -0.51557400000000,    -0.16376790000000,     0.56800529000000]
+  - number: 1
+    coordinates: [    0.40875639000000,    -0.37199720000000,     0.06329474000000]
+  - number: 2
+    coordinates: [    0.16376790000000,    -0.51557400000000,     0.56800529000000]
+  - number: 1
+    coordinates: [    0.87199720000000,     0.90875639000000,     0.56329474000000]
+  - number: 2
+    coordinates: [    1.01557400000000,     0.66376790000000,     1.06800529000000]
+  - number: 1
+    coordinates: [    0.09124361000000,     0.87199720000000,     0.56329474000000]
+  - number: 2
+    coordinates: [    0.33623210000000,     1.01557400000000,     1.06800529000000]
+  - number: 1
+    coordinates: [    0.12800280000000,     0.09124361000000,     0.56329474000000]
+  - number: 2
+    coordinates: [   -0.01557400000000,     0.33623210000000,     1.06800529000000]
+  - number: 1
+    coordinates: [    0.90875639000000,     0.12800280000000,     0.56329474000000]
+  - number: 2
+    coordinates: [    0.66376790000000,    -0.01557400000000,     1.06800529000000]
diff --git a/test/functional/python/data/tetragonal/unitcell_80.yaml b/test/functional/python/data/tetragonal/unitcell_80.yaml
new file mode 100644
index 000000000..a69242b9f
--- /dev/null
+++ b/test/functional/python/data/tetragonal/unitcell_80.yaml
@@ -0,0 +1,41 @@
+space_group:
+  number: 80
+
+unitcell:
+  lattice:
+  - [   10.00000000000000,     0.00000000000000,     0.00000000000000]
+  - [    0.00000000000000,    10.00000000000000,     0.00000000000000]
+  - [    0.00000000000000,     0.00000000000000,    11.00000000000000]
+  points:
+  - number: 1
+    coordinates: [    0.37199720000000,     0.40875639000000,     0.06329474000000]
+  - number: 2
+    coordinates: [    0.51557400000000,     0.16376790000000,     0.56800529000000]
+  - number: 1
+    coordinates: [   -0.40875639000000,     0.87199720000000,     0.31329474000000]
+  - number: 2
+    coordinates: [   -0.16376790000000,     1.01557400000000,     0.81800529000000]
+  - number: 1
+    coordinates: [    0.12800280000000,     0.09124361000000,     0.56329474000000]
+  - number: 2
+    coordinates: [   -0.01557400000000,     0.33623210000000,     1.06800529000000]
+  - number: 1
+    coordinates: [    0.90875639000000,    -0.37199720000000,     0.81329474000000]
+  - number: 2
+    coordinates: [    0.66376790000000,    -0.51557400000000,     1.31800529000000]
+  - number: 1
+    coordinates: [    0.87199720000000,     0.90875639000000,     0.56329474000000]
+  - number: 2
+    coordinates: [    1.01557400000000,     0.66376790000000,     1.06800529000000]
+  - number: 1
+    coordinates: [    0.09124361000000,     0.37199720000000,     0.81329474000000]
+  - number: 2
+    coordinates: [    0.33623210000000,     0.51557400000000,     1.31800529000000]
+  - number: 1
+    coordinates: [   -0.37199720000000,    -0.40875639000000,     0.06329474000000]
+  - number: 2
+    coordinates: [   -0.51557400000000,    -0.16376790000000,     0.56800529000000]
+  - number: 1
+    coordinates: [    0.40875639000000,     0.12800280000000,     0.31329474000000]
+  - number: 2
+    coordinates: [    0.16376790000000,    -0.01557400000000,     0.81800529000000]
diff --git a/test/functional/python/data/tetragonal/unitcell_81.yaml b/test/functional/python/data/tetragonal/unitcell_81.yaml
new file mode 100644
index 000000000..c944865e6
--- /dev/null
+++ b/test/functional/python/data/tetragonal/unitcell_81.yaml
@@ -0,0 +1,25 @@
+space_group:
+  number: 81
+
+unitcell:
+  lattice:
+  - [   10.00000000000000,     0.00000000000000,     0.00000000000000]
+  - [    0.00000000000000,    10.00000000000000,     0.00000000000000]
+  - [    0.00000000000000,     0.00000000000000,    11.00000000000000]
+  points:
+  - number: 1
+    coordinates: [    0.37199720000000,     0.40875639000000,     0.06329474000000]
+  - number: 2
+    coordinates: [    0.51557400000000,     0.16376790000000,     0.56800529000000]
+  - number: 1
+    coordinates: [    0.40875639000000,    -0.37199720000000,    -0.06329474000000]
+  - number: 2
+    coordinates: [    0.16376790000000,    -0.51557400000000,    -0.56800529000000]
+  - number: 1
+    coordinates: [   -0.37199720000000,    -0.40875639000000,     0.06329474000000]
+  - number: 2
+    coordinates: [   -0.51557400000000,    -0.16376790000000,     0.56800529000000]
+  - number: 1
+    coordinates: [   -0.40875639000000,     0.37199720000000,    -0.06329474000000]
+  - number: 2
+    coordinates: [   -0.16376790000000,     0.51557400000000,    -0.56800529000000]
diff --git a/test/functional/python/data/tetragonal/unitcell_82.yaml b/test/functional/python/data/tetragonal/unitcell_82.yaml
new file mode 100644
index 000000000..f6b3a25f1
--- /dev/null
+++ b/test/functional/python/data/tetragonal/unitcell_82.yaml
@@ -0,0 +1,41 @@
+space_group:
+  number: 82
+
+unitcell:
+  lattice:
+  - [   10.00000000000000,     0.00000000000000,     0.00000000000000]
+  - [    0.00000000000000,    10.00000000000000,     0.00000000000000]
+  - [    0.00000000000000,     0.00000000000000,    11.00000000000000]
+  points:
+  - number: 1
+    coordinates: [    0.37199720000000,     0.40875639000000,     0.06329474000000]
+  - number: 2
+    coordinates: [    0.51557400000000,     0.16376790000000,     0.56800529000000]
+  - number: 1
+    coordinates: [    0.40875639000000,    -0.37199720000000,    -0.06329474000000]
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+    coordinates: [    0.16376790000000,    -0.51557400000000,    -0.56800529000000]
+  - number: 1
+    coordinates: [   -0.37199720000000,    -0.40875639000000,     0.06329474000000]
+  - number: 2
+    coordinates: [   -0.51557400000000,    -0.16376790000000,     0.56800529000000]
+  - number: 1
+    coordinates: [   -0.40875639000000,     0.37199720000000,    -0.06329474000000]
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+    coordinates: [   -0.16376790000000,     0.51557400000000,    -0.56800529000000]
+  - number: 1
+    coordinates: [    0.87199720000000,     0.90875639000000,     0.56329474000000]
+  - number: 2
+    coordinates: [    1.01557400000000,     0.66376790000000,     1.06800529000000]
+  - number: 1
+    coordinates: [    0.90875639000000,     0.12800280000000,     0.43670526000000]
+  - number: 2
+    coordinates: [    0.66376790000000,    -0.01557400000000,    -0.06800529000000]
+  - number: 1
+    coordinates: [    0.12800280000000,     0.09124361000000,     0.56329474000000]
+  - number: 2
+    coordinates: [   -0.01557400000000,     0.33623210000000,     1.06800529000000]
+  - number: 1
+    coordinates: [    0.09124361000000,     0.87199720000000,     0.43670526000000]
+  - number: 2
+    coordinates: [    0.33623210000000,     1.01557400000000,    -0.06800529000000]
diff --git a/test/functional/python/data/tetragonal/unitcell_83.yaml b/test/functional/python/data/tetragonal/unitcell_83.yaml
new file mode 100644
index 000000000..bdd52dead
--- /dev/null
+++ b/test/functional/python/data/tetragonal/unitcell_83.yaml
@@ -0,0 +1,41 @@
+space_group:
+  number: 83
+
+unitcell:
+  lattice:
+  - [   10.00000000000000,     0.00000000000000,     0.00000000000000]
+  - [    0.00000000000000,    10.00000000000000,     0.00000000000000]
+  - [    0.00000000000000,     0.00000000000000,    11.00000000000000]
+  points:
+  - number: 1
+    coordinates: [    0.37199720000000,     0.40875639000000,     0.06329474000000]
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+    coordinates: [    0.51557400000000,     0.16376790000000,     0.56800529000000]
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+    coordinates: [   -0.37199720000000,    -0.40875639000000,    -0.06329474000000]
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+    coordinates: [   -0.51557400000000,    -0.16376790000000,    -0.56800529000000]
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+    coordinates: [   -0.40875639000000,     0.37199720000000,     0.06329474000000]
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+    coordinates: [   -0.16376790000000,     0.51557400000000,     0.56800529000000]
+  - number: 1
+    coordinates: [    0.40875639000000,    -0.37199720000000,    -0.06329474000000]
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+    coordinates: [    0.16376790000000,    -0.51557400000000,    -0.56800529000000]
+  - number: 1
+    coordinates: [   -0.37199720000000,    -0.40875639000000,     0.06329474000000]
+  - number: 2
+    coordinates: [   -0.51557400000000,    -0.16376790000000,     0.56800529000000]
+  - number: 1
+    coordinates: [    0.37199720000000,     0.40875639000000,    -0.06329474000000]
+  - number: 2
+    coordinates: [    0.51557400000000,     0.16376790000000,    -0.56800529000000]
+  - number: 1
+    coordinates: [    0.40875639000000,    -0.37199720000000,     0.06329474000000]
+  - number: 2
+    coordinates: [    0.16376790000000,    -0.51557400000000,     0.56800529000000]
+  - number: 1
+    coordinates: [   -0.40875639000000,     0.37199720000000,    -0.06329474000000]
+  - number: 2
+    coordinates: [   -0.16376790000000,     0.51557400000000,    -0.56800529000000]
diff --git a/test/functional/python/data/tetragonal/unitcell_84.yaml b/test/functional/python/data/tetragonal/unitcell_84.yaml
new file mode 100644
index 000000000..d2fdde185
--- /dev/null
+++ b/test/functional/python/data/tetragonal/unitcell_84.yaml
@@ -0,0 +1,41 @@
+space_group:
+  number: 84
+
+unitcell:
+  lattice:
+  - [   10.00000000000000,     0.00000000000000,     0.00000000000000]
+  - [    0.00000000000000,    10.00000000000000,     0.00000000000000]
+  - [    0.00000000000000,     0.00000000000000,    11.00000000000000]
+  points:
+  - number: 1
+    coordinates: [    0.37199720000000,     0.40875639000000,     0.06329474000000]
+  - number: 2
+    coordinates: [    0.51557400000000,     0.16376790000000,     0.56800529000000]
+  - number: 1
+    coordinates: [   -0.37199720000000,    -0.40875639000000,    -0.06329474000000]
+  - number: 2
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+  - number: 2
+    coordinates: [   -0.16376790000000,     0.51557400000000,     1.06800529000000]
+  - number: 1
+    coordinates: [    0.40875639000000,    -0.37199720000000,     0.43670526000000]
+  - number: 2
+    coordinates: [    0.16376790000000,    -0.51557400000000,    -0.06800529000000]
+  - number: 1
+    coordinates: [   -0.37199720000000,    -0.40875639000000,     0.06329474000000]
+  - number: 2
+    coordinates: [   -0.51557400000000,    -0.16376790000000,     0.56800529000000]
+  - number: 1
+    coordinates: [    0.37199720000000,     0.40875639000000,    -0.06329474000000]
+  - number: 2
+    coordinates: [    0.51557400000000,     0.16376790000000,    -0.56800529000000]
+  - number: 1
+    coordinates: [    0.40875639000000,    -0.37199720000000,     0.56329474000000]
+  - number: 2
+    coordinates: [    0.16376790000000,    -0.51557400000000,     1.06800529000000]
+  - number: 1
+    coordinates: [   -0.40875639000000,     0.37199720000000,     0.43670526000000]
+  - number: 2
+    coordinates: [   -0.16376790000000,     0.51557400000000,    -0.06800529000000]
diff --git a/test/functional/python/data/tetragonal/unitcell_85.yaml b/test/functional/python/data/tetragonal/unitcell_85.yaml
new file mode 100644
index 000000000..afae3af27
--- /dev/null
+++ b/test/functional/python/data/tetragonal/unitcell_85.yaml
@@ -0,0 +1,41 @@
+space_group:
+  number: 85
+
+unitcell:
+  lattice:
+  - [   10.00000000000000,     0.00000000000000,     0.00000000000000]
+  - [    0.00000000000000,    10.00000000000000,     0.00000000000000]
+  - [    0.00000000000000,     0.00000000000000,    11.00000000000000]
+  points:
+  - number: 1
+    coordinates: [    0.37199720000000,     0.40875639000000,     0.06329474000000]
+  - number: 2
+    coordinates: [    0.51557400000000,     0.16376790000000,     0.56800529000000]
+  - number: 1
+    coordinates: [    0.09124361000000,     0.87199720000000,     0.06329474000000]
+  - number: 2
+    coordinates: [    0.33623210000000,     1.01557400000000,     0.56800529000000]
+  - number: 1
+    coordinates: [   -0.37199720000000,    -0.40875639000000,     0.06329474000000]
+  - number: 2
+    coordinates: [   -0.51557400000000,    -0.16376790000000,     0.56800529000000]
+  - number: 1
+    coordinates: [    0.90875639000000,     0.12800280000000,     0.06329474000000]
+  - number: 2
+    coordinates: [    0.66376790000000,    -0.01557400000000,     0.56800529000000]
+  - number: 1
+    coordinates: [    0.12800280000000,     0.09124361000000,    -0.06329474000000]
+  - number: 2
+    coordinates: [   -0.01557400000000,     0.33623210000000,    -0.56800529000000]
+  - number: 1
+    coordinates: [    0.40875639000000,    -0.37199720000000,    -0.06329474000000]
+  - number: 2
+    coordinates: [    0.16376790000000,    -0.51557400000000,    -0.56800529000000]
+  - number: 1
+    coordinates: [    0.87199720000000,     0.90875639000000,    -0.06329474000000]
+  - number: 2
+    coordinates: [    1.01557400000000,     0.66376790000000,    -0.56800529000000]
+  - number: 1
+    coordinates: [   -0.40875639000000,     0.37199720000000,    -0.06329474000000]
+  - number: 2
+    coordinates: [   -0.16376790000000,     0.51557400000000,    -0.56800529000000]
diff --git a/test/functional/python/data/tetragonal/unitcell_86.yaml b/test/functional/python/data/tetragonal/unitcell_86.yaml
new file mode 100644
index 000000000..6f9365c39
--- /dev/null
+++ b/test/functional/python/data/tetragonal/unitcell_86.yaml
@@ -0,0 +1,41 @@
+space_group:
+  number: 86
+
+unitcell:
+  lattice:
+  - [   10.00000000000000,     0.00000000000000,     0.00000000000000]
+  - [    0.00000000000000,    10.00000000000000,     0.00000000000000]
+  - [    0.00000000000000,     0.00000000000000,    11.00000000000000]
+  points:
+  - number: 1
+    coordinates: [    0.37199720000000,     0.40875639000000,     0.06329474000000]
+  - number: 2
+    coordinates: [    0.51557400000000,     0.16376790000000,     0.56800529000000]
+  - number: 1
+    coordinates: [    0.09124361000000,     0.87199720000000,     0.56329474000000]
+  - number: 2
+    coordinates: [    0.33623210000000,     1.01557400000000,     1.06800529000000]
+  - number: 1
+    coordinates: [   -0.37199720000000,    -0.40875639000000,     0.06329474000000]
+  - number: 2
+    coordinates: [   -0.51557400000000,    -0.16376790000000,     0.56800529000000]
+  - number: 1
+    coordinates: [    0.90875639000000,     0.12800280000000,     0.56329474000000]
+  - number: 2
+    coordinates: [    0.66376790000000,    -0.01557400000000,     1.06800529000000]
+  - number: 1
+    coordinates: [    0.12800280000000,     0.09124361000000,     0.43670526000000]
+  - number: 2
+    coordinates: [   -0.01557400000000,     0.33623210000000,    -0.06800529000000]
+  - number: 1
+    coordinates: [    0.40875639000000,    -0.37199720000000,    -0.06329474000000]
+  - number: 2
+    coordinates: [    0.16376790000000,    -0.51557400000000,    -0.56800529000000]
+  - number: 1
+    coordinates: [    0.87199720000000,     0.90875639000000,     0.43670526000000]
+  - number: 2
+    coordinates: [    1.01557400000000,     0.66376790000000,    -0.06800529000000]
+  - number: 1
+    coordinates: [   -0.40875639000000,     0.37199720000000,    -0.06329474000000]
+  - number: 2
+    coordinates: [   -0.16376790000000,     0.51557400000000,    -0.56800529000000]
diff --git a/test/functional/python/data/tetragonal/unitcell_87.yaml b/test/functional/python/data/tetragonal/unitcell_87.yaml
new file mode 100644
index 000000000..d2adfd2cf
--- /dev/null
+++ b/test/functional/python/data/tetragonal/unitcell_87.yaml
@@ -0,0 +1,73 @@
+space_group:
+  number: 87
+
+unitcell:
+  lattice:
+  - [   10.00000000000000,     0.00000000000000,     0.00000000000000]
+  - [    0.00000000000000,    10.00000000000000,     0.00000000000000]
+  - [    0.00000000000000,     0.00000000000000,    11.00000000000000]
+  points:
+  - number: 1
+    coordinates: [    0.37199720000000,     0.40875639000000,     0.06329474000000]
+  - number: 2
+    coordinates: [    0.51557400000000,     0.16376790000000,     0.56800529000000]
+  - number: 1
+    coordinates: [   -0.37199720000000,    -0.40875639000000,    -0.06329474000000]
+  - number: 2
+    coordinates: [   -0.51557400000000,    -0.16376790000000,    -0.56800529000000]
+  - number: 1
+    coordinates: [   -0.40875639000000,     0.37199720000000,     0.06329474000000]
+  - number: 2
+    coordinates: [   -0.16376790000000,     0.51557400000000,     0.56800529000000]
+  - number: 1
+    coordinates: [    0.40875639000000,    -0.37199720000000,    -0.06329474000000]
+  - number: 2
+    coordinates: [    0.16376790000000,    -0.51557400000000,    -0.56800529000000]
+  - number: 1
+    coordinates: [   -0.37199720000000,    -0.40875639000000,     0.06329474000000]
+  - number: 2
+    coordinates: [   -0.51557400000000,    -0.16376790000000,     0.56800529000000]
+  - number: 1
+    coordinates: [    0.37199720000000,     0.40875639000000,    -0.06329474000000]
+  - number: 2
+    coordinates: [    0.51557400000000,     0.16376790000000,    -0.56800529000000]
+  - number: 1
+    coordinates: [    0.40875639000000,    -0.37199720000000,     0.06329474000000]
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+    coordinates: [    0.16376790000000,    -0.51557400000000,     0.56800529000000]
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+    coordinates: [   -0.40875639000000,     0.37199720000000,    -0.06329474000000]
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+    coordinates: [   -0.16376790000000,     0.51557400000000,    -0.56800529000000]
+  - number: 1
+    coordinates: [    0.87199720000000,     0.90875639000000,     0.56329474000000]
+  - number: 2
+    coordinates: [    1.01557400000000,     0.66376790000000,     1.06800529000000]
+  - number: 1
+    coordinates: [    0.12800280000000,     0.09124361000000,     0.43670526000000]
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+    coordinates: [   -0.01557400000000,     0.33623210000000,    -0.06800529000000]
+  - number: 1
+    coordinates: [    0.09124361000000,     0.87199720000000,     0.56329474000000]
+  - number: 2
+    coordinates: [    0.33623210000000,     1.01557400000000,     1.06800529000000]
+  - number: 1
+    coordinates: [    0.90875639000000,     0.12800280000000,     0.43670526000000]
+  - number: 2
+    coordinates: [    0.66376790000000,    -0.01557400000000,    -0.06800529000000]
+  - number: 1
+    coordinates: [    0.12800280000000,     0.09124361000000,     0.56329474000000]
+  - number: 2
+    coordinates: [   -0.01557400000000,     0.33623210000000,     1.06800529000000]
+  - number: 1
+    coordinates: [    0.87199720000000,     0.90875639000000,     0.43670526000000]
+  - number: 2
+    coordinates: [    1.01557400000000,     0.66376790000000,    -0.06800529000000]
+  - number: 1
+    coordinates: [    0.90875639000000,     0.12800280000000,     0.56329474000000]
+  - number: 2
+    coordinates: [    0.66376790000000,    -0.01557400000000,     1.06800529000000]
+  - number: 1
+    coordinates: [    0.09124361000000,     0.87199720000000,     0.43670526000000]
+  - number: 2
+    coordinates: [    0.33623210000000,     1.01557400000000,    -0.06800529000000]
diff --git a/test/functional/python/data/tetragonal/unitcell_88.yaml b/test/functional/python/data/tetragonal/unitcell_88.yaml
new file mode 100644
index 000000000..e1cbac960
--- /dev/null
+++ b/test/functional/python/data/tetragonal/unitcell_88.yaml
@@ -0,0 +1,73 @@
+space_group:
+  number: 88
+
+unitcell:
+  lattice:
+  - [   10.00000000000000,     0.00000000000000,     0.00000000000000]
+  - [    0.00000000000000,    10.00000000000000,     0.00000000000000]
+  - [    0.00000000000000,     0.00000000000000,    11.00000000000000]
+  points:
+  - number: 1
+    coordinates: [    0.37199720000000,     0.40875639000000,     0.06329474000000]
+  - number: 2
+    coordinates: [    0.51557400000000,     0.16376790000000,     0.56800529000000]
+  - number: 1
+    coordinates: [   -0.40875639000000,     0.87199720000000,     0.31329474000000]
+  - number: 2
+    coordinates: [   -0.16376790000000,     1.01557400000000,     0.81800529000000]
+  - number: 1
+    coordinates: [    0.12800280000000,     0.09124361000000,     0.56329474000000]
+  - number: 2
+    coordinates: [   -0.01557400000000,     0.33623210000000,     1.06800529000000]
+  - number: 1
+    coordinates: [    0.90875639000000,    -0.37199720000000,     0.81329474000000]
+  - number: 2
+    coordinates: [    0.66376790000000,    -0.51557400000000,     1.31800529000000]
+  - number: 1
+    coordinates: [   -0.37199720000000,     0.09124361000000,     0.18670526000000]
+  - number: 2
+    coordinates: [   -0.51557400000000,     0.33623210000000,    -0.31800529000000]
+  - number: 1
+    coordinates: [    0.40875639000000,    -0.37199720000000,    -0.06329474000000]
+  - number: 2
+    coordinates: [    0.16376790000000,    -0.51557400000000,    -0.56800529000000]
+  - number: 1
+    coordinates: [    0.87199720000000,     0.40875639000000,     0.68670526000000]
+  - number: 2
+    coordinates: [    1.01557400000000,     0.16376790000000,     0.18199471000000]
+  - number: 1
+    coordinates: [    0.09124361000000,     0.87199720000000,     0.43670526000000]
+  - number: 2
+    coordinates: [    0.33623210000000,     1.01557400000000,    -0.06800529000000]
+  - number: 1
+    coordinates: [    0.87199720000000,     0.90875639000000,     0.56329474000000]
+  - number: 2
+    coordinates: [    1.01557400000000,     0.66376790000000,     1.06800529000000]
+  - number: 1
+    coordinates: [    0.09124361000000,     0.37199720000000,     0.81329474000000]
+  - number: 2
+    coordinates: [    0.33623210000000,     0.51557400000000,     1.31800529000000]
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+    coordinates: [   -0.37199720000000,    -0.40875639000000,     0.06329474000000]
+  - number: 2
+    coordinates: [   -0.51557400000000,    -0.16376790000000,     0.56800529000000]
+  - number: 1
+    coordinates: [    0.40875639000000,     0.12800280000000,     0.31329474000000]
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+    coordinates: [    0.16376790000000,    -0.01557400000000,     0.81800529000000]
+  - number: 1
+    coordinates: [    0.12800280000000,    -0.40875639000000,     0.68670526000000]
+  - number: 2
+    coordinates: [   -0.01557400000000,    -0.16376790000000,     0.18199471000000]
+  - number: 1
+    coordinates: [    0.90875639000000,     0.12800280000000,     0.43670526000000]
+  - number: 2
+    coordinates: [    0.66376790000000,    -0.01557400000000,    -0.06800529000000]
+  - number: 1
+    coordinates: [    0.37199720000000,     0.90875639000000,     0.18670526000000]
+  - number: 2
+    coordinates: [    0.51557400000000,     0.66376790000000,    -0.31800529000000]
+  - number: 1
+    coordinates: [   -0.40875639000000,     0.37199720000000,    -0.06329474000000]
+  - number: 2
+    coordinates: [   -0.16376790000000,     0.51557400000000,    -0.56800529000000]
diff --git a/test/functional/python/data/tetragonal/unitcell_89.yaml b/test/functional/python/data/tetragonal/unitcell_89.yaml
new file mode 100644
index 000000000..ac4c10497
--- /dev/null
+++ b/test/functional/python/data/tetragonal/unitcell_89.yaml
@@ -0,0 +1,41 @@
+space_group:
+  number: 89
+
+unitcell:
+  lattice:
+  - [   10.00000000000000,     0.00000000000000,     0.00000000000000]
+  - [    0.00000000000000,    10.00000000000000,     0.00000000000000]
+  - [    0.00000000000000,     0.00000000000000,    11.00000000000000]
+  points:
+  - number: 1
+    coordinates: [    0.37199720000000,     0.40875639000000,     0.06329474000000]
+  - number: 2
+    coordinates: [    0.51557400000000,     0.16376790000000,     0.56800529000000]
+  - number: 1
+    coordinates: [   -0.40875639000000,     0.37199720000000,     0.06329474000000]
+  - number: 2
+    coordinates: [   -0.16376790000000,     0.51557400000000,     0.56800529000000]
+  - number: 1
+    coordinates: [   -0.37199720000000,    -0.40875639000000,     0.06329474000000]
+  - number: 2
+    coordinates: [   -0.51557400000000,    -0.16376790000000,     0.56800529000000]
+  - number: 1
+    coordinates: [    0.40875639000000,    -0.37199720000000,     0.06329474000000]
+  - number: 2
+    coordinates: [    0.16376790000000,    -0.51557400000000,     0.56800529000000]
+  - number: 1
+    coordinates: [    0.37199720000000,    -0.40875639000000,    -0.06329474000000]
+  - number: 2
+    coordinates: [    0.51557400000000,    -0.16376790000000,    -0.56800529000000]
+  - number: 1
+    coordinates: [   -0.40875639000000,    -0.37199720000000,    -0.06329474000000]
+  - number: 2
+    coordinates: [   -0.16376790000000,    -0.51557400000000,    -0.56800529000000]
+  - number: 1
+    coordinates: [   -0.37199720000000,     0.40875639000000,    -0.06329474000000]
+  - number: 2
+    coordinates: [   -0.51557400000000,     0.16376790000000,    -0.56800529000000]
+  - number: 1
+    coordinates: [    0.40875639000000,     0.37199720000000,    -0.06329474000000]
+  - number: 2
+    coordinates: [    0.16376790000000,     0.51557400000000,    -0.56800529000000]
diff --git a/test/functional/python/data/tetragonal/unitcell_90.yaml b/test/functional/python/data/tetragonal/unitcell_90.yaml
new file mode 100644
index 000000000..386e179b4
--- /dev/null
+++ b/test/functional/python/data/tetragonal/unitcell_90.yaml
@@ -0,0 +1,41 @@
+space_group:
+  number: 90
+
+unitcell:
+  lattice:
+  - [   10.00000000000000,     0.00000000000000,     0.00000000000000]
+  - [    0.00000000000000,    10.00000000000000,     0.00000000000000]
+  - [    0.00000000000000,     0.00000000000000,    11.00000000000000]
+  points:
+  - number: 1
+    coordinates: [    0.37199720000000,     0.40875639000000,     0.06329474000000]
+  - number: 2
+    coordinates: [    0.51557400000000,     0.16376790000000,     0.56800529000000]
+  - number: 1
+    coordinates: [    0.09124361000000,     0.87199720000000,     0.06329474000000]
+  - number: 2
+    coordinates: [    0.33623210000000,     1.01557400000000,     0.56800529000000]
+  - number: 1
+    coordinates: [   -0.37199720000000,    -0.40875639000000,     0.06329474000000]
+  - number: 2
+    coordinates: [   -0.51557400000000,    -0.16376790000000,     0.56800529000000]
+  - number: 1
+    coordinates: [    0.90875639000000,     0.12800280000000,     0.06329474000000]
+  - number: 2
+    coordinates: [    0.66376790000000,    -0.01557400000000,     0.56800529000000]
+  - number: 1
+    coordinates: [    0.87199720000000,     0.09124361000000,    -0.06329474000000]
+  - number: 2
+    coordinates: [    1.01557400000000,     0.33623210000000,    -0.56800529000000]
+  - number: 1
+    coordinates: [   -0.40875639000000,    -0.37199720000000,    -0.06329474000000]
+  - number: 2
+    coordinates: [   -0.16376790000000,    -0.51557400000000,    -0.56800529000000]
+  - number: 1
+    coordinates: [    0.12800280000000,     0.90875639000000,    -0.06329474000000]
+  - number: 2
+    coordinates: [   -0.01557400000000,     0.66376790000000,    -0.56800529000000]
+  - number: 1
+    coordinates: [    0.40875639000000,     0.37199720000000,    -0.06329474000000]
+  - number: 2
+    coordinates: [    0.16376790000000,     0.51557400000000,    -0.56800529000000]
diff --git a/test/functional/python/data/tetragonal/unitcell_91.yaml b/test/functional/python/data/tetragonal/unitcell_91.yaml
new file mode 100644
index 000000000..0fa8f59d1
--- /dev/null
+++ b/test/functional/python/data/tetragonal/unitcell_91.yaml
@@ -0,0 +1,41 @@
+space_group:
+  number: 91
+
+unitcell:
+  lattice:
+  - [   10.00000000000000,     0.00000000000000,     0.00000000000000]
+  - [    0.00000000000000,    10.00000000000000,     0.00000000000000]
+  - [    0.00000000000000,     0.00000000000000,    11.00000000000000]
+  points:
+  - number: 1
+    coordinates: [    0.37199720000000,     0.40875639000000,     0.06329474000000]
+  - number: 2
+    coordinates: [    0.51557400000000,     0.16376790000000,     0.56800529000000]
+  - number: 1
+    coordinates: [   -0.40875639000000,     0.37199720000000,     0.31329474000000]
+  - number: 2
+    coordinates: [   -0.16376790000000,     0.51557400000000,     0.81800529000000]
+  - number: 1
+    coordinates: [   -0.37199720000000,    -0.40875639000000,     0.56329474000000]
+  - number: 2
+    coordinates: [   -0.51557400000000,    -0.16376790000000,     1.06800529000000]
+  - number: 1
+    coordinates: [    0.40875639000000,    -0.37199720000000,     0.81329474000000]
+  - number: 2
+    coordinates: [    0.16376790000000,    -0.51557400000000,     1.31800529000000]
+  - number: 1
+    coordinates: [    0.37199720000000,    -0.40875639000000,     0.43670526000000]
+  - number: 2
+    coordinates: [    0.51557400000000,    -0.16376790000000,    -0.06800529000000]
+  - number: 1
+    coordinates: [   -0.40875639000000,    -0.37199720000000,     0.18670526000000]
+  - number: 2
+    coordinates: [   -0.16376790000000,    -0.51557400000000,    -0.31800529000000]
+  - number: 1
+    coordinates: [   -0.37199720000000,     0.40875639000000,    -0.06329474000000]
+  - number: 2
+    coordinates: [   -0.51557400000000,     0.16376790000000,    -0.56800529000000]
+  - number: 1
+    coordinates: [    0.40875639000000,     0.37199720000000,     0.68670526000000]
+  - number: 2
+    coordinates: [    0.16376790000000,     0.51557400000000,     0.18199471000000]
diff --git a/test/functional/python/data/tetragonal/unitcell_92.yaml b/test/functional/python/data/tetragonal/unitcell_92.yaml
new file mode 100644
index 000000000..c08c88814
--- /dev/null
+++ b/test/functional/python/data/tetragonal/unitcell_92.yaml
@@ -0,0 +1,41 @@
+space_group:
+  number: 92
+
+unitcell:
+  lattice:
+  - [   10.00000000000000,     0.00000000000000,     0.00000000000000]
+  - [    0.00000000000000,    10.00000000000000,     0.00000000000000]
+  - [    0.00000000000000,     0.00000000000000,    11.00000000000000]
+  points:
+  - number: 1
+    coordinates: [    0.37199720000000,     0.40875639000000,     0.06329474000000]
+  - number: 2
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+  - number: 1
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+  - number: 1
+    coordinates: [   -0.40875639000000,    -0.37199720000000,     0.43670526000000]
+  - number: 2
+    coordinates: [   -0.16376790000000,    -0.51557400000000,    -0.06800529000000]
+  - number: 1
+    coordinates: [    0.12800280000000,     0.90875639000000,     0.18670526000000]
+  - number: 2
+    coordinates: [   -0.01557400000000,     0.66376790000000,    -0.31800529000000]
+  - number: 1
+    coordinates: [    0.40875639000000,     0.37199720000000,    -0.06329474000000]
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diff --git a/test/functional/python/data/tetragonal/unitcell_93.yaml b/test/functional/python/data/tetragonal/unitcell_93.yaml
new file mode 100644
index 000000000..79eb2e5f4
--- /dev/null
+++ b/test/functional/python/data/tetragonal/unitcell_93.yaml
@@ -0,0 +1,41 @@
+space_group:
+  number: 93
+
+unitcell:
+  lattice:
+  - [   10.00000000000000,     0.00000000000000,     0.00000000000000]
+  - [    0.00000000000000,    10.00000000000000,     0.00000000000000]
+  - [    0.00000000000000,     0.00000000000000,    11.00000000000000]
+  points:
+  - number: 1
+    coordinates: [    0.37199720000000,     0.40875639000000,     0.06329474000000]
+  - number: 2
+    coordinates: [    0.51557400000000,     0.16376790000000,     0.56800529000000]
+  - number: 1
+    coordinates: [   -0.40875639000000,     0.37199720000000,     0.56329474000000]
+  - number: 2
+    coordinates: [   -0.16376790000000,     0.51557400000000,     1.06800529000000]
+  - number: 1
+    coordinates: [   -0.37199720000000,    -0.40875639000000,     0.06329474000000]
+  - number: 2
+    coordinates: [   -0.51557400000000,    -0.16376790000000,     0.56800529000000]
+  - number: 1
+    coordinates: [    0.40875639000000,    -0.37199720000000,     0.56329474000000]
+  - number: 2
+    coordinates: [    0.16376790000000,    -0.51557400000000,     1.06800529000000]
+  - number: 1
+    coordinates: [    0.37199720000000,    -0.40875639000000,    -0.06329474000000]
+  - number: 2
+    coordinates: [    0.51557400000000,    -0.16376790000000,    -0.56800529000000]
+  - number: 1
+    coordinates: [   -0.40875639000000,    -0.37199720000000,     0.43670526000000]
+  - number: 2
+    coordinates: [   -0.16376790000000,    -0.51557400000000,    -0.06800529000000]
+  - number: 1
+    coordinates: [   -0.37199720000000,     0.40875639000000,    -0.06329474000000]
+  - number: 2
+    coordinates: [   -0.51557400000000,     0.16376790000000,    -0.56800529000000]
+  - number: 1
+    coordinates: [    0.40875639000000,     0.37199720000000,     0.43670526000000]
+  - number: 2
+    coordinates: [    0.16376790000000,     0.51557400000000,    -0.06800529000000]
diff --git a/test/functional/python/data/tetragonal/unitcell_94.yaml b/test/functional/python/data/tetragonal/unitcell_94.yaml
new file mode 100644
index 000000000..d44706ce1
--- /dev/null
+++ b/test/functional/python/data/tetragonal/unitcell_94.yaml
@@ -0,0 +1,41 @@
+space_group:
+  number: 94
+
+unitcell:
+  lattice:
+  - [   10.00000000000000,     0.00000000000000,     0.00000000000000]
+  - [    0.00000000000000,    10.00000000000000,     0.00000000000000]
+  - [    0.00000000000000,     0.00000000000000,    11.00000000000000]
+  points:
+  - number: 1
+    coordinates: [    0.37199720000000,     0.40875639000000,     0.06329474000000]
+  - number: 2
+    coordinates: [    0.51557400000000,     0.16376790000000,     0.56800529000000]
+  - number: 1
+    coordinates: [    0.09124361000000,     0.87199720000000,     0.56329474000000]
+  - number: 2
+    coordinates: [    0.33623210000000,     1.01557400000000,     1.06800529000000]
+  - number: 1
+    coordinates: [   -0.37199720000000,    -0.40875639000000,     0.06329474000000]
+  - number: 2
+    coordinates: [   -0.51557400000000,    -0.16376790000000,     0.56800529000000]
+  - number: 1
+    coordinates: [    0.90875639000000,     0.12800280000000,     0.56329474000000]
+  - number: 2
+    coordinates: [    0.66376790000000,    -0.01557400000000,     1.06800529000000]
+  - number: 1
+    coordinates: [    0.87199720000000,     0.09124361000000,     0.43670526000000]
+  - number: 2
+    coordinates: [    1.01557400000000,     0.33623210000000,    -0.06800529000000]
+  - number: 1
+    coordinates: [   -0.40875639000000,    -0.37199720000000,    -0.06329474000000]
+  - number: 2
+    coordinates: [   -0.16376790000000,    -0.51557400000000,    -0.56800529000000]
+  - number: 1
+    coordinates: [    0.12800280000000,     0.90875639000000,     0.43670526000000]
+  - number: 2
+    coordinates: [   -0.01557400000000,     0.66376790000000,    -0.06800529000000]
+  - number: 1
+    coordinates: [    0.40875639000000,     0.37199720000000,    -0.06329474000000]
+  - number: 2
+    coordinates: [    0.16376790000000,     0.51557400000000,    -0.56800529000000]
diff --git a/test/functional/python/data/tetragonal/unitcell_95.yaml b/test/functional/python/data/tetragonal/unitcell_95.yaml
new file mode 100644
index 000000000..9e54bdcb9
--- /dev/null
+++ b/test/functional/python/data/tetragonal/unitcell_95.yaml
@@ -0,0 +1,41 @@
+space_group:
+  number: 95
+
+unitcell:
+  lattice:
+  - [   10.00000000000000,     0.00000000000000,     0.00000000000000]
+  - [    0.00000000000000,    10.00000000000000,     0.00000000000000]
+  - [    0.00000000000000,     0.00000000000000,    11.00000000000000]
+  points:
+  - number: 1
+    coordinates: [    0.37199720000000,     0.40875639000000,     0.06329474000000]
+  - number: 2
+    coordinates: [    0.51557400000000,     0.16376790000000,     0.56800529000000]
+  - number: 1
+    coordinates: [   -0.40875639000000,     0.37199720000000,     0.81329474000000]
+  - number: 2
+    coordinates: [   -0.16376790000000,     0.51557400000000,     1.31800529000000]
+  - number: 1
+    coordinates: [   -0.37199720000000,    -0.40875639000000,     0.56329474000000]
+  - number: 2
+    coordinates: [   -0.51557400000000,    -0.16376790000000,     1.06800529000000]
+  - number: 1
+    coordinates: [    0.40875639000000,    -0.37199720000000,     0.31329474000000]
+  - number: 2
+    coordinates: [    0.16376790000000,    -0.51557400000000,     0.81800529000000]
+  - number: 1
+    coordinates: [    0.37199720000000,    -0.40875639000000,     0.43670526000000]
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+    coordinates: [    0.51557400000000,    -0.16376790000000,    -0.06800529000000]
+  - number: 1
+    coordinates: [   -0.40875639000000,    -0.37199720000000,     0.68670526000000]
+  - number: 2
+    coordinates: [   -0.16376790000000,    -0.51557400000000,     0.18199471000000]
+  - number: 1
+    coordinates: [   -0.37199720000000,     0.40875639000000,    -0.06329474000000]
+  - number: 2
+    coordinates: [   -0.51557400000000,     0.16376790000000,    -0.56800529000000]
+  - number: 1
+    coordinates: [    0.40875639000000,     0.37199720000000,     0.18670526000000]
+  - number: 2
+    coordinates: [    0.16376790000000,     0.51557400000000,    -0.31800529000000]
diff --git a/test/functional/python/data/tetragonal/unitcell_96.yaml b/test/functional/python/data/tetragonal/unitcell_96.yaml
new file mode 100644
index 000000000..cebf75fe2
--- /dev/null
+++ b/test/functional/python/data/tetragonal/unitcell_96.yaml
@@ -0,0 +1,41 @@
+space_group:
+  number: 96
+
+unitcell:
+  lattice:
+  - [   10.00000000000000,     0.00000000000000,     0.00000000000000]
+  - [    0.00000000000000,    10.00000000000000,     0.00000000000000]
+  - [    0.00000000000000,     0.00000000000000,    11.00000000000000]
+  points:
+  - number: 1
+    coordinates: [    0.37199720000000,     0.40875639000000,     0.06329474000000]
+  - number: 2
+    coordinates: [    0.51557400000000,     0.16376790000000,     0.56800529000000]
+  - number: 1
+    coordinates: [    0.09124361000000,     0.87199720000000,     0.81329474000000]
+  - number: 2
+    coordinates: [    0.33623210000000,     1.01557400000000,     1.31800529000000]
+  - number: 1
+    coordinates: [   -0.37199720000000,    -0.40875639000000,     0.56329474000000]
+  - number: 2
+    coordinates: [   -0.51557400000000,    -0.16376790000000,     1.06800529000000]
+  - number: 1
+    coordinates: [    0.90875639000000,     0.12800280000000,     0.31329474000000]
+  - number: 2
+    coordinates: [    0.66376790000000,    -0.01557400000000,     0.81800529000000]
+  - number: 1
+    coordinates: [    0.87199720000000,     0.09124361000000,     0.18670526000000]
+  - number: 2
+    coordinates: [    1.01557400000000,     0.33623210000000,    -0.31800529000000]
+  - number: 1
+    coordinates: [   -0.40875639000000,    -0.37199720000000,     0.43670526000000]
+  - number: 2
+    coordinates: [   -0.16376790000000,    -0.51557400000000,    -0.06800529000000]
+  - number: 1
+    coordinates: [    0.12800280000000,     0.90875639000000,     0.68670526000000]
+  - number: 2
+    coordinates: [   -0.01557400000000,     0.66376790000000,     0.18199471000000]
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+    coordinates: [    0.40875639000000,     0.37199720000000,    -0.06329474000000]
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+    coordinates: [    0.16376790000000,     0.51557400000000,    -0.56800529000000]
diff --git a/test/functional/python/data/tetragonal/unitcell_97.yaml b/test/functional/python/data/tetragonal/unitcell_97.yaml
new file mode 100644
index 000000000..7abe687b9
--- /dev/null
+++ b/test/functional/python/data/tetragonal/unitcell_97.yaml
@@ -0,0 +1,73 @@
+space_group:
+  number: 97
+
+unitcell:
+  lattice:
+  - [   10.00000000000000,     0.00000000000000,     0.00000000000000]
+  - [    0.00000000000000,    10.00000000000000,     0.00000000000000]
+  - [    0.00000000000000,     0.00000000000000,    11.00000000000000]
+  points:
+  - number: 1
+    coordinates: [    0.37199720000000,     0.40875639000000,     0.06329474000000]
+  - number: 2
+    coordinates: [    0.51557400000000,     0.16376790000000,     0.56800529000000]
+  - number: 1
+    coordinates: [   -0.40875639000000,     0.37199720000000,     0.06329474000000]
+  - number: 2
+    coordinates: [   -0.16376790000000,     0.51557400000000,     0.56800529000000]
+  - number: 1
+    coordinates: [   -0.37199720000000,    -0.40875639000000,     0.06329474000000]
+  - number: 2
+    coordinates: [   -0.51557400000000,    -0.16376790000000,     0.56800529000000]
+  - number: 1
+    coordinates: [    0.40875639000000,    -0.37199720000000,     0.06329474000000]
+  - number: 2
+    coordinates: [    0.16376790000000,    -0.51557400000000,     0.56800529000000]
+  - number: 1
+    coordinates: [    0.37199720000000,    -0.40875639000000,    -0.06329474000000]
+  - number: 2
+    coordinates: [    0.51557400000000,    -0.16376790000000,    -0.56800529000000]
+  - number: 1
+    coordinates: [   -0.40875639000000,    -0.37199720000000,    -0.06329474000000]
+  - number: 2
+    coordinates: [   -0.16376790000000,    -0.51557400000000,    -0.56800529000000]
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+    coordinates: [   -0.37199720000000,     0.40875639000000,    -0.06329474000000]
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+    coordinates: [   -0.51557400000000,     0.16376790000000,    -0.56800529000000]
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+    coordinates: [    0.40875639000000,     0.37199720000000,    -0.06329474000000]
+  - number: 2
+    coordinates: [    0.16376790000000,     0.51557400000000,    -0.56800529000000]
+  - number: 1
+    coordinates: [    0.87199720000000,     0.90875639000000,     0.56329474000000]
+  - number: 2
+    coordinates: [    1.01557400000000,     0.66376790000000,     1.06800529000000]
+  - number: 1
+    coordinates: [    0.09124361000000,     0.87199720000000,     0.56329474000000]
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+    coordinates: [    0.33623210000000,     1.01557400000000,     1.06800529000000]
+  - number: 1
+    coordinates: [    0.12800280000000,     0.09124361000000,     0.56329474000000]
+  - number: 2
+    coordinates: [   -0.01557400000000,     0.33623210000000,     1.06800529000000]
+  - number: 1
+    coordinates: [    0.90875639000000,     0.12800280000000,     0.56329474000000]
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+    coordinates: [    0.66376790000000,    -0.01557400000000,     1.06800529000000]
+  - number: 1
+    coordinates: [    0.87199720000000,     0.09124361000000,     0.43670526000000]
+  - number: 2
+    coordinates: [    1.01557400000000,     0.33623210000000,    -0.06800529000000]
+  - number: 1
+    coordinates: [    0.09124361000000,     0.12800280000000,     0.43670526000000]
+  - number: 2
+    coordinates: [    0.33623210000000,    -0.01557400000000,    -0.06800529000000]
+  - number: 1
+    coordinates: [    0.12800280000000,     0.90875639000000,     0.43670526000000]
+  - number: 2
+    coordinates: [   -0.01557400000000,     0.66376790000000,    -0.06800529000000]
+  - number: 1
+    coordinates: [    0.90875639000000,     0.87199720000000,     0.43670526000000]
+  - number: 2
+    coordinates: [    0.66376790000000,     1.01557400000000,    -0.06800529000000]
diff --git a/test/functional/python/data/tetragonal/unitcell_98.yaml b/test/functional/python/data/tetragonal/unitcell_98.yaml
new file mode 100644
index 000000000..19ea42ae8
--- /dev/null
+++ b/test/functional/python/data/tetragonal/unitcell_98.yaml
@@ -0,0 +1,73 @@
+space_group:
+  number: 98
+
+unitcell:
+  lattice:
+  - [   10.00000000000000,     0.00000000000000,     0.00000000000000]
+  - [    0.00000000000000,    10.00000000000000,     0.00000000000000]
+  - [    0.00000000000000,     0.00000000000000,    11.00000000000000]
+  points:
+  - number: 1
+    coordinates: [    0.37199720000000,     0.40875639000000,     0.06329474000000]
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+    coordinates: [    0.51557400000000,     0.16376790000000,     0.56800529000000]
+  - number: 1
+    coordinates: [   -0.40875639000000,     0.87199720000000,     0.31329474000000]
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+    coordinates: [   -0.16376790000000,     1.01557400000000,     0.81800529000000]
+  - number: 1
+    coordinates: [    0.12800280000000,     0.09124361000000,     0.56329474000000]
+  - number: 2
+    coordinates: [   -0.01557400000000,     0.33623210000000,     1.06800529000000]
+  - number: 1
+    coordinates: [    0.90875639000000,    -0.37199720000000,     0.81329474000000]
+  - number: 2
+    coordinates: [    0.66376790000000,    -0.51557400000000,     1.31800529000000]
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+    coordinates: [    0.37199720000000,     0.09124361000000,     0.18670526000000]
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+    coordinates: [   -0.16376790000000,    -0.51557400000000,    -0.56800529000000]
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+    coordinates: [    0.12800280000000,     0.40875639000000,     0.68670526000000]
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+    coordinates: [    1.01557400000000,     0.66376790000000,     1.06800529000000]
+  - number: 1
+    coordinates: [    0.09124361000000,     0.37199720000000,     0.81329474000000]
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+    coordinates: [    0.33623210000000,     0.51557400000000,     1.31800529000000]
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+    coordinates: [   -0.37199720000000,    -0.40875639000000,     0.06329474000000]
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+    coordinates: [   -0.51557400000000,    -0.16376790000000,     0.56800529000000]
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+    coordinates: [    0.16376790000000,    -0.01557400000000,     0.81800529000000]
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+    coordinates: [    0.87199720000000,    -0.40875639000000,     0.68670526000000]
+  - number: 2
+    coordinates: [    1.01557400000000,    -0.16376790000000,     0.18199471000000]
+  - number: 1
+    coordinates: [    0.09124361000000,     0.12800280000000,     0.43670526000000]
+  - number: 2
+    coordinates: [    0.33623210000000,    -0.01557400000000,    -0.06800529000000]
+  - number: 1
+    coordinates: [   -0.37199720000000,     0.90875639000000,     0.18670526000000]
+  - number: 2
+    coordinates: [   -0.51557400000000,     0.66376790000000,    -0.31800529000000]
+  - number: 1
+    coordinates: [    0.40875639000000,     0.37199720000000,    -0.06329474000000]
+  - number: 2
+    coordinates: [    0.16376790000000,     0.51557400000000,    -0.56800529000000]
diff --git a/test/functional/python/data/tetragonal/unitcell_99.yaml b/test/functional/python/data/tetragonal/unitcell_99.yaml
new file mode 100644
index 000000000..10dfc3795
--- /dev/null
+++ b/test/functional/python/data/tetragonal/unitcell_99.yaml
@@ -0,0 +1,41 @@
+space_group:
+  number: 99
+
+unitcell:
+  lattice:
+  - [   10.00000000000000,     0.00000000000000,     0.00000000000000]
+  - [    0.00000000000000,    10.00000000000000,     0.00000000000000]
+  - [    0.00000000000000,     0.00000000000000,    11.00000000000000]
+  points:
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+    coordinates: [    0.37199720000000,     0.40875639000000,     0.06329474000000]
+  - number: 2
+    coordinates: [    0.51557400000000,     0.16376790000000,     0.56800529000000]
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+    coordinates: [   -0.16376790000000,     0.51557400000000,     0.56800529000000]
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+    coordinates: [   -0.51557400000000,    -0.16376790000000,     0.56800529000000]
+  - number: 1
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+    coordinates: [    0.16376790000000,    -0.51557400000000,     0.56800529000000]
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+    coordinates: [   -0.37199720000000,     0.40875639000000,     0.06329474000000]
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+    coordinates: [   -0.51557400000000,     0.16376790000000,     0.56800529000000]
+  - number: 1
+    coordinates: [    0.40875639000000,     0.37199720000000,     0.06329474000000]
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+    coordinates: [    0.16376790000000,     0.51557400000000,     0.56800529000000]
+  - number: 1
+    coordinates: [    0.37199720000000,    -0.40875639000000,     0.06329474000000]
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+    coordinates: [    0.51557400000000,    -0.16376790000000,     0.56800529000000]
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+    coordinates: [   -0.40875639000000,    -0.37199720000000,     0.06329474000000]
+  - number: 2
+    coordinates: [   -0.16376790000000,    -0.51557400000000,     0.56800529000000]
diff --git a/test/functional/python/data/triclinic/POSCAR-001 b/test/functional/python/data/triclinic/POSCAR-001
deleted file mode 100644
index 83bbc8f5e..000000000
--- a/test/functional/python/data/triclinic/POSCAR-001
+++ /dev/null
@@ -1,16 +0,0 @@
-$cell vectors
-1.0
-  4.9159976868166551    0.0000000000000000    0.0000000000000000
- -2.4584988431730541    4.2582449067250403    0.0000000000000000
-  0.0000000000000000    0.0000000000000000    5.4069974557806448
- 3 6
-Direct
-  0.4702000000000005    0.0000000000000000    0.3332999999999998 # Si1
-  0.0000000000000002    0.4700000000000001    0.6667000000000002 # Si2
-  0.5306000000000005    0.5305000000000006    0.0000000000000000 # Si3
-  0.8533000000000004    0.5861000000000003    0.8812999999999998 # O1
-  0.5862000000000002    0.8539000000000000    0.1180000000000003 # O2
-  0.1476999999999999    0.7326000000000009    0.4532000000000003 # O3
-  0.4139999999999999    0.2679000000000000    0.2158999999999997 # O4
-  0.2673999999999999    0.4137000000000005    0.7858999999999999 # O5
-  0.7338000000000003    0.1465000000000006    0.5489999999999994 # O6
diff --git a/test/functional/python/data/triclinic/POSCAR-002 b/test/functional/python/data/triclinic/POSCAR-002
deleted file mode 100644
index 12d2b671a..000000000
--- a/test/functional/python/data/triclinic/POSCAR-002
+++ /dev/null
@@ -1,51 +0,0 @@
-$cell vectors
-1.0
-  5.5089974077853840    0.0000000000000000    0.0000000000000000
- -2.3104709548280056    6.6161727417255296    0.0000000000000000
- -1.1044014154165944   -1.5396840484579815   12.1086359754045372
- 16 28
-Direct
-  0.2146000000000001    0.1467999999999999    0.0629000000000001 # V1
-  0.2229999999999993    0.6549999999999994    0.0671000000000000 # V2
-  0.6822000000000003    0.4403000000000001    0.1996000000000001 # V3
-  0.6873999999999999    0.9418999999999996    0.2017999999999998 # V4
-  0.2146000000000000    0.6467999999999998    0.5628999999999997 # V5
-  0.2229999999999996    0.1550000000000002    0.5670999999999998 # V6
-  0.6821999999999994    0.9403000000000002    0.6995999999999999 # V7
-  0.6873999999999989    0.4418999999999996    0.7017999999999999 # V8
-  0.7854000000000000    0.8532000000000002    0.9370999999999999 # V9
-  0.7769999999999992    0.3449999999999996    0.9328999999999996 # V10
-  0.3177999999999996    0.5596999999999999    0.8003999999999998 # V11
-  0.3125999999999999    0.0581000000000003    0.7981999999999998 # V12
-  0.7853999999999998    0.3532000000000001    0.4370999999999997 # V13
-  0.7769999999999994    0.8449999999999998    0.4328999999999998 # V14
-  0.3177999999999997    0.0596999999999999    0.3004000000000001 # V15
-  0.3125999999999999    0.5581000000000003    0.2981999999999999 # V16
-  0.1005000000000002    0.8575999999999999    0.0105000000000001 # O1
-  0.5863999999999996    0.7957999999999996    0.0545000000000002 # O2
-  0.8548999999999993    0.4932000000000002    0.0835999999999999 # O3
-  0.3271000000000002    0.4366999999999996    0.1372999999999999 # O4
-  0.5257000000000001    0.1433000000000002    0.1641999999999998 # O5
-  0.0309000000000001    0.0640999999999997    0.1982000000000001 # O6
-  0.2954999999999995    0.7921999999999999    0.2242999999999999 # O7
-  0.1005000000000002    0.3575999999999998    0.5104999999999997 # O8
-  0.5863999999999995    0.2957999999999997    0.5545000000000000 # O9
-  0.8548999999999995    0.9932000000000004    0.5836000000000001 # O10
-  0.3270999999999992    0.9366999999999996    0.6372999999999996 # O11
-  0.5257000000000001    0.6433000000000003    0.6642000000000001 # O12
-  0.0308999999999995    0.5641000000000004    0.6981999999999998 # O13
-  0.2954999999999994    0.2922000000000000    0.7242999999999997 # O14
-  0.8994999999999997    0.1424000000000001    0.9894999999999997 # O15
-  0.4135999999999994    0.2042000000000002    0.9454999999999997 # O16
-  0.1450999999999994    0.5067999999999996    0.9163999999999995 # O17
-  0.6728999999999996    0.5633000000000002    0.8626999999999997 # O18
-  0.4742999999999997    0.8566999999999997    0.8357999999999995 # O19
-  0.9690999999999995    0.9358999999999996    0.8017999999999996 # O20
-  0.7044999999999996    0.2078000000000000    0.7756999999999999 # O21
-  0.8994999999999997    0.6424000000000002    0.4895000000000001 # O22
-  0.4135999999999994    0.7042000000000003    0.4455000000000000 # O23
-  0.1450999999999995    0.0067999999999997    0.4163999999999998 # O24
-  0.6728999999999996    0.0633000000000003    0.3626999999999999 # O25
-  0.4742999999999998    0.3566999999999998    0.3357999999999999 # O26
-  0.9690999999999999    0.4359000000000004    0.3018000000000000 # O27
-  0.7044999999999995    0.7078000000000000    0.2756999999999998 # O28
diff --git a/test/functional/python/data/triclinic/unitcell_1.yaml b/test/functional/python/data/triclinic/unitcell_1.yaml
new file mode 100644
index 000000000..1c379e134
--- /dev/null
+++ b/test/functional/python/data/triclinic/unitcell_1.yaml
@@ -0,0 +1,13 @@
+space_group:
+  number: 1
+
+unitcell:
+  lattice:
+  - [   10.00000000000000,     0.00000000000000,     0.00000000000000]
+  - [   -6.08730704167678,     9.16213364781109,     0.00000000000000]
+  - [   -4.74654603075558,    -6.39449548567200,     8.97667690527173]
+  points:
+  - number: 1
+    coordinates: [    0.37199720000000,     0.40875639000000,     0.06329474000000]
+  - number: 2
+    coordinates: [    0.51557400000000,     0.16376790000000,     0.56800529000000]
diff --git a/test/functional/python/data/triclinic/unitcell_2.yaml b/test/functional/python/data/triclinic/unitcell_2.yaml
new file mode 100644
index 000000000..8d6eaacb7
--- /dev/null
+++ b/test/functional/python/data/triclinic/unitcell_2.yaml
@@ -0,0 +1,17 @@
+space_group:
+  number: 2
+
+unitcell:
+  lattice:
+  - [   10.00000000000000,     0.00000000000000,     0.00000000000000]
+  - [   -6.08730704167678,     9.16213364781109,     0.00000000000000]
+  - [   -4.74654603075558,    -6.39449548567200,     8.97667690527173]
+  points:
+  - number: 1
+    coordinates: [    0.37199720000000,     0.40875639000000,     0.06329474000000]
+  - number: 2
+    coordinates: [    0.51557400000000,     0.16376790000000,     0.56800529000000]
+  - number: 1
+    coordinates: [   -0.37199720000000,    -0.40875639000000,    -0.06329474000000]
+  - number: 2
+    coordinates: [   -0.51557400000000,    -0.16376790000000,    -0.56800529000000]
diff --git a/test/functional/python/data/trigonal/POSCAR-143 b/test/functional/python/data/trigonal/POSCAR-143
deleted file mode 100644
index 092dbc060..000000000
--- a/test/functional/python/data/trigonal/POSCAR-143
+++ /dev/null
@@ -1,29 +0,0 @@
-POSCAR generated by cell class
-1.0
-  7.2487965891368127    0.0000000000000000    0.0000000000000000
- -3.6243982945684046    6.2776419930584701    0.0000000000000000
-  0.0000000000000000    0.0000000000000000    6.7835968080328399
- 3 6 4 9
-Direct
-  0.6666666666666666    0.3333333333333333    0.7501000000000000 # 11
-  0.0000000000000000    0.0000000000000000    0.5589000000000000 # 12
-  0.3333333333333333    0.6666666666666666    0.6875000000000000 # 13
-  0.7459000000000000    0.9600000000000000    0.0439000000000000 # 21
-  0.9268999999999999    0.3777000000000000    0.2563000000000000 # 22
-  0.0400000000000000    0.7859000000000002    0.0439000000000000 # 23
-  0.6223000000000000    0.5492000000000000    0.2563000000000000 # 24
-  0.2141000000000000    0.2541000000000000    0.0439000000000000 # 25
-  0.4508000000000000    0.0731000000000000    0.2563000000000000 # 26
-  0.7065000000000000    0.1313000000000000    0.1923000000000000 # 31
-  0.0000000000000000    0.0000000000000000    0.0936000000000000 # 32
-  0.8687000000000000    0.5752000000000002    0.1923000000000000 # 33
-  0.4248000000000000    0.2935000000000000    0.1923000000000000 # 34
-  0.1190000000000000    0.4109000000000000    0.1047000000000000 # 41
-  0.7107000000000000    0.9920000000000000    0.8157000000000000 # 42
-  0.9850000000000000    0.3764000000000000    0.4830000000000000 # 43
-  0.5891000000000000    0.7081000000000000    0.1047000000000000 # 44
-  0.0080000000000000    0.7187000000000000    0.8157000000000000 # 45
-  0.6236000000000002    0.6086000000000000    0.4830000000000000 # 46
-  0.2919000000000000    0.8810000000000000    0.1047000000000000 # 47
-  0.2813000000000000    0.2893000000000000    0.8157000000000000 # 48
-  0.3914000000000001    0.0150000000000000    0.4830000000000000 # 49
diff --git a/test/functional/python/data/trigonal/POSCAR-143-2 b/test/functional/python/data/trigonal/POSCAR-143-2
deleted file mode 100644
index d9f9303ff..000000000
--- a/test/functional/python/data/trigonal/POSCAR-143-2
+++ /dev/null
@@ -1,43 +0,0 @@
-POSCAR generated by cell class
-1.0
-  7.9541862572213473    0.0000000000000000    0.0000000000000000
- -3.9770931286106719    6.8885273651867509    0.0000000000000000
-  0.0000000000000000    0.0000000000000000    7.3612965362008600
- 4 6 2 24
-Direct
-  0.0000000000000000    0.0000000000000000    0.9368000000000000 # 11
-  0.6666666666666666    0.3333333333333333    0.4509000000000000 # 12
-  0.0000000000000000    0.0000000000000000    0.5677000000000000 # 13
-  0.6666666666666666    0.3333333333333333    0.0572000000000000 # 14
-  0.9812000000000000    0.3599000000000000    0.7560000000000000 # 21
-  0.0076000000000000    0.7163000000000002    0.2573000000000000 # 22
-  0.6401000000000000    0.6213000000000000    0.7560000000000000 # 23
-  0.2837000000000000    0.2913000000000000    0.2573000000000000 # 24
-  0.3787000000000000    0.0188000000000000    0.7560000000000000 # 25
-  0.7087000000000000    0.9923999999999999    0.2573000000000000 # 26
-  0.3333333333333333    0.6666666666666666    0.2534000000000000 # 31
-  0.3333333333333333    0.6666666666666666    0.7844000000000000 # 32
-  0.8888000000000001    0.3916000000000000    0.9187000000000000 # 41
-  0.8858000000000001    0.3806000000000000    0.5865000000000000 # 42
-  0.0645000000000000    0.8356000000000000    0.0794000000000000 # 43
-  0.1349000000000000    0.6114000000000002    0.2501000000000000 # 44
-  0.8099000000000000    0.5380000000000000    0.2507000000000000 # 45
-  0.7504000000000000    0.9164000000000000    0.4369000000000000 # 46
-  0.9235000000000000    0.1339000000000000    0.7548000000000000 # 47
-  0.2141000000000000    0.4884000000000000    0.7471000000000000 # 48
-  0.6084000000000002    0.4972000000000000    0.9187000000000000 # 49
-  0.6194000000000000    0.5052000000000000    0.5865000000000000 # 410
-  0.1644000000000000    0.2289000000000000    0.0794000000000000 # 411
-  0.3886000000000000    0.5235000000000000    0.2501000000000000 # 412
-  0.4620000000000000    0.2719000000000000    0.2507000000000000 # 413
-  0.0836000000000000    0.8340000000000000    0.4369000000000000 # 414
-  0.8661000000000000    0.7896000000000000    0.7548000000000000 # 415
-  0.5116000000000002    0.7257000000000000    0.7471000000000000 # 416
-  0.5028000000000000    0.1112000000000000    0.9187000000000000 # 417
-  0.4948000000000000    0.1142000000000000    0.5865000000000000 # 418
-  0.7711000000000000    0.9355000000000000    0.0794000000000000 # 419
-  0.4765000000000000    0.8651000000000000    0.2501000000000000 # 420
-  0.7281000000000000    0.1901000000000000    0.2507000000000000 # 421
-  0.1660000000000000    0.2496000000000000    0.4369000000000000 # 422
-  0.2104000000000000    0.0765000000000000    0.7548000000000000 # 423
-  0.2743000000000000    0.7859000000000002    0.7471000000000000 # 424
diff --git a/test/functional/python/data/trigonal/POSCAR-144 b/test/functional/python/data/trigonal/POSCAR-144
deleted file mode 100644
index 7711ee3c3..000000000
--- a/test/functional/python/data/trigonal/POSCAR-144
+++ /dev/null
@@ -1,52 +0,0 @@
-$cell vectors
-1.0
-  6.8672967686484947    0.0000000000000000    0.0000000000000000
- -3.4336483843242473    5.9472534569763829    0.0000000000000000
-  0.0000000000000000    0.0000000000000000   17.0619919716163047
- 24 21
-Direct
-  0.1667000000000003    0.3333000000000003    0.0833000000000000 # S1
-  0.1667000000000002    0.8333000000000002    0.0833000000000000 # S2
-  0.6667000000000003    0.3333000000000003    0.0833000000000000 # S3
-  0.6667000000000003    0.8333000000000002    0.0833000000000000 # S4
-  0.3332999999999998    0.1666999999999998    0.2511999999999999 # S5
-  0.3332999999999997    0.6666999999999996    0.2511999999999999 # S6
-  0.8333000000000006    0.6666999999999996    0.2511999999999999 # S7
-  0.8332999999999998    0.1666999999999998    0.2348999999999999 # S8
-  0.6667000000000001    0.8334000000000003    0.4166333333333330 # S9
-  0.1667000000000002    0.3334000000000004    0.4166333333333330 # S10
-  0.6667000000000002    0.3334000000000004    0.4166333333333330 # S11
-  0.1667000000000001    0.8334000000000003    0.4166333333333330 # S12
-  0.8332999999999998    0.1665999999999996    0.5845333333333330 # S13
-  0.3333000000000003    0.6666000000000005    0.5845333333333330 # S14
-  0.3333000000000003    0.1666000000000005    0.5845333333333330 # S15
-  0.8333000000000003    0.6666000000000005    0.5682333333333333 # S16
-  0.1665999999999999    0.8333000000000002    0.7499666666666666 # S17
-  0.6666000000000007    0.8333000000000002    0.7499666666666666 # S18
-  0.6666000000000010    0.3333000000000003    0.7499666666666666 # S19
-  0.1666000000000000    0.3333000000000003    0.7499666666666666 # S20
-  0.8334000000000004    0.6667000000000005    0.9178666666666665 # S21
-  0.3334000000000004    0.6667000000000005    0.9178666666666665 # S22
-  0.8334000000000001    0.1666999999999998    0.9178666666666665 # S23
-  0.3334000000000000    0.1666999999999998    0.9015666666666664 # S24
-  0.5000000000000000    0.5000000000000000    0.1750000000000000 # Fe1
-  0.4708000000000003    0.9855000000000008    0.1587000000000000 # Fe2
-  0.0146000000000003    0.9855000000000008    0.1587000000000000 # Fe3
-  0.0146000000000003    0.5292000000000006    0.1587000000000000 # Fe4
-  0.5328000000000005    0.0164000000000001    0.3273000000000001 # Fe5
-  0.9836000000000004    0.0164000000000001    0.3273000000000001 # Fe6
-  0.9083000000000002    0.4671999999999999    0.3273000000000001 # Fe7
-  0.5000000000000000    0.0000000000000000    0.5083333333333331 # Fe8
-  0.0145000000000001    0.4853000000000005    0.4920333333333333 # Fe9
-  0.0144999999999996    0.0290999999999995    0.4920333333333333 # Fe10
-  0.4707999999999999    0.4853999999999997    0.4920333333333333 # Fe11
-  0.9836000000000004    0.5164000000000000    0.6606333333333332 # Fe12
-  0.9836000000000000    0.9671999999999999    0.6606333333333332 # Fe13
-  0.5327999999999999    0.4411000000000000    0.6606333333333332 # Fe14
-  0.0000000000000000    0.5000000000000000    0.8416666666666665 # Fe15
-  0.5147000000000006    0.5292000000000006    0.8253666666666664 # Fe16
-  0.9709000000000005    0.9854000000000006    0.8253666666666664 # Fe17
-  0.5146000000000011    0.9854000000000006    0.8253666666666664 # Fe18
-  0.4835999999999999    0.4671999999999999    0.9939666666666666 # Fe19
-  0.0327999999999997    0.0164000000000001    0.9939666666666666 # Fe20
-  0.5589000000000000    0.0917000000000001    0.9939666666666666 # Fe21
diff --git a/test/functional/python/data/trigonal/POSCAR-144-2 b/test/functional/python/data/trigonal/POSCAR-144-2
deleted file mode 100644
index 5345b0dff..000000000
--- a/test/functional/python/data/trigonal/POSCAR-144-2
+++ /dev/null
@@ -1,22 +0,0 @@
-$cell vectors
-1.0
-  4.3367979593544508    0.0000000000000000    0.0000000000000000
- -2.1683989796772254    3.7557772038814652    0.0000000000000000
-  0.0000000000000000    0.0000000000000000    8.3396960758227934
- 9 6
-Direct
-  0.5467999999999996    0.3972000000000003    0.0000000000000000 # O1
-  0.1484999999999996    0.6003999999999994    0.0774999999999998 # O2
-  0.0045000000000005    0.1608000000000002    0.8709999999999996 # O3
-  0.6027999999999993    0.1496000000000000    0.3333333333333333 # O4
-  0.3995999999999998    0.5481000000000005    0.4108333333333332 # O5
-  0.8391999999999997    0.8436999999999997    0.2043333333333335 # O6
-  0.8503999999999995    0.4531999999999999    0.6666666666666666 # O7
-  0.4519000000000007    0.8515000000000005    0.7441666666666664 # O8
-  0.1563000000000012    0.9955000000000005    0.5376666666666670 # O9
-  0.2229000000000006    0.3926000000000006    0.9810000000000001 # B1
-  0.8280999999999993    0.6030999999999995    0.0921000000000002 # B2
-  0.6074000000000001    0.8303000000000004    0.3143333333333334 # B3
-  0.3969000000000004    0.2250000000000001    0.4254333333333336 # B4
-  0.1696999999999995    0.7770999999999993    0.6476666666666667 # B5
-  0.7750000000000001    0.1719000000000005    0.7587666666666669 # B6
diff --git a/test/functional/python/data/trigonal/POSCAR-145 b/test/functional/python/data/trigonal/POSCAR-145
deleted file mode 100644
index 3bfb3c15e..000000000
--- a/test/functional/python/data/trigonal/POSCAR-145
+++ /dev/null
@@ -1,163 +0,0 @@
-$cell vectors
-1.0
- 12.6919940278838439    0.0000000000000000    0.0000000000000000
- -6.3459970139419166   10.9915892528277865    0.0000000000000000
-  0.0000000000000000    0.0000000000000000   19.1859909721855750
- 12 24 120
-Direct
-  0.0023000000000002    0.0020000000000001    0.0000000000000000 # Sr1
-  0.4995000000000002    0.4995000000000003    0.0022000000000001 # Sr2
-  0.5002999999999999    0.5027999999999998    0.6689000000000002 # Sr3
-  0.4978999999999999    0.4989000000000001    0.3381000000000000 # Sr4
-  0.9979999999999999    0.0003000000000001    0.6666666666666670 # Sr5
-  0.5004999999999998    0.0000000000000000    0.6688666666666671 # Sr6
-  0.4971999999999999    0.9975000000000001    0.3355666666666666 # Sr7
-  0.5010999999999997    0.9990000000000001    0.0047666666666667 # Sr8
-  0.9996999999999998    0.9977000000000004    0.3333333333333333 # Sr9
-  0.0000000000000001    0.5005000000000002    0.3355333333333334 # Sr10
-  0.0025000000000002    0.4997000000000001    0.0022333333333334 # Sr11
-  0.0010000000000002    0.5021000000000001    0.6714333333333335 # Sr12
-  0.8438999999999995    0.5334000000000000    0.5052000000000000 # S1
-  0.6537999999999999    0.4688000000000003    0.5049000000000001 # S2
-  0.8097999999999999    0.9664000000000000    0.4988000000000001 # S3
-  0.6839999999999998    1.0308000000000004    0.4999000000000000 # S4
-  0.3178000000000000    0.8473000000000003    0.8381000000000001 # S5
-  0.1904000000000002    0.6580000000000004    0.8388000000000003 # S6
-  0.8461999999999998    0.8170000000000002    0.8337000000000001 # S7
-  0.6568999999999998    0.6902000000000001    0.8336000000000003 # S8
-  0.4666000000000001    0.3105000000000001    0.1718666666666667 # S9
-  0.5312000000000000    0.1850000000000002    0.1715666666666668 # S10
-  0.0336000000000000    0.8433999999999999    0.1654666666666668 # S11
- -0.0308000000000003    0.6532000000000002    0.1665666666666667 # S12
-  0.1527000000000002    0.4705000000000003    0.5047666666666668 # S13
-  0.3419999999999997    0.5324000000000002    0.5054666666666666 # S14
-  0.1830000000000002    1.0292000000000003    0.5003666666666667 # S15
-  0.3097999999999998    0.9667000000000001    0.5002666666666666 # S16
-  0.6895000000000000    0.1561000000000000    0.8385333333333334 # S17
-  0.8149999999999998    0.3461999999999999    0.8382333333333334 # S18
-  0.1566000000000000    0.1901999999999999    0.8321333333333336 # S19
-  0.3467999999999998    0.3159999999999998    0.8332333333333336 # S20
-  0.5294999999999999    0.6821999999999998    0.1714333333333335 # S21
-  0.4675999999999997    0.8095999999999998    0.1721333333333334 # S22
- -0.0292000000000001    0.1538000000000003    0.1670333333333335 # S23
-  0.0333000000000000    0.3431000000000002    0.1669333333333335 # S24
-  0.8655999999999998    0.4849000000000001    0.4422000000000001 # O1
-  0.8636999999999997    0.4865000000000002    0.5689000000000004 # O2
-  0.8994999999999996    0.6657999999999998    0.5048000000000000 # O3
-  0.6363999999999996    0.5244999999999997    0.5663000000000001 # O4
-  0.6338000000000001    0.5131000000000003    0.4401000000000002 # O5
-  0.5939000000000001    0.3362000000000002    0.5087999999999999 # O6
-  0.8794999999999997    1.0140000000000002    0.5615000000000002 # O7
-  0.8775999999999999    1.0145000000000002    0.4353000000000002 # O8
-  0.7340999999999998    0.8352999999999999    0.4981999999999999 # O9
-  0.6101999999999997    0.9746000000000004    0.4388000000000002 # O10
-  0.6205999999999999    0.9873000000000005    0.5656000000000002 # O11
-  0.7583999999999996    1.1638000000000006    0.4956000000000002 # O12
-  0.3817999999999998    0.8666000000000003    0.7733000000000001 # O13
-  0.3898000000000001    0.8643000000000001    0.8997000000000004 # O14
-  0.2449999999999999    0.9086000000000001    0.8417000000000003 # O15
-  0.1230999999999998    0.6399000000000000    0.9018000000000002 # O16
-  0.1216000000000000    0.6361000000000001    0.7757000000000002 # O17
-  0.2645000000000000    0.6002000000000000    0.8394000000000003 # O18
-  0.8663000000000001    0.8809000000000002    0.8989000000000003 # O19
-  0.8628999999999996    0.8901000000000000    0.7723000000000003 # O20
-  0.9072000000000001    0.7443000000000000    0.8297000000000001 # O21
-  0.6378999999999999    0.6211000000000000    0.7706000000000002 # O22
-  0.6363000000000003    0.6213000000000002    0.8969000000000001 # O23
-  0.5994999999999999    0.7640000000000001    0.8331000000000003 # O24
-  0.5923000000000000    0.7280000000000003    0.3764000000000000 # O25
-  0.5901000000000000    0.3671000000000000    0.9618999999999999 # O26
-  0.0913000000000001    0.8673000000000000    0.9590000000000001 # O27
-  0.7224000000000000    0.6332000000000001    0.0433000000000001 # O28
-  0.2743000000000000    0.3967000000000003    0.2958000000000001 # O29
-  0.1026000000000002    0.2229000000000000    0.3805000000000000 # O30
-  0.3766999999999999    0.6034999999999999    0.7112000000000002 # O31
-  0.3776000000000002    0.2730000000000002    0.6258000000000002 # O32
-  0.8668999999999999    0.5909000000000003    0.7123000000000004 # O33
-  0.2248999999999997    0.5916999999999998    0.2939999999999999 # O34
-  0.2282000000000000    0.0926000000000000    0.2946000000000000 # O35
-  0.0918000000000002    0.7245000000000003    0.3779000000000002 # O36
-  0.8801999999999998    0.2765999999999999    0.6244000000000001 # O37
-  0.8761999999999995    0.1016000000000000    0.7088000000000002 # O38
-  0.7737000000000001    0.3771000000000002    0.0460000000000000 # O39
-  0.1039000000000000    0.3768000000000001    0.9603000000000000 # O40
-  0.5150999999999999    0.3807000000000003    0.1088666666666667 # O41
-  0.5135000000000000    0.3772000000000001    0.2355666666666668 # O42
-  0.3342000000000001    0.2337000000000002    0.1714666666666667 # O43
-  0.4754999999999997    0.1118999999999999    0.2329666666666669 # O44
-  0.4869000000000000    0.1207000000000002    0.1067666666666666 # O45
-  0.6637999999999996    0.2577000000000000    0.1754666666666667 # O46
- -0.0140000000000002    0.8655000000000002    0.2281666666666666 # O47
- -0.0145000000000002    0.8631000000000002    0.1019666666666667 # O48
-  0.1646999999999997    0.8988000000000000    0.1648666666666667 # O49
-  0.0253999999999997    0.6356000000000002    0.1054666666666669 # O50
-  0.0127000000000001    0.6333000000000005    0.2322666666666666 # O51
- -0.1638000000000002    0.5946000000000002    0.1622666666666668 # O52
-  0.1334000000000001    0.5152000000000002    0.4399666666666668 # O53
-  0.1356999999999999    0.5255000000000002    0.5663666666666670 # O54
-  0.0914000000000001    0.3363999999999999    0.5083666666666667 # O55
-  0.3600999999999997    0.4831999999999997    0.5684666666666668 # O56
-  0.3638999999999999    0.4854999999999999    0.4423666666666666 # O57
-  0.3997999999999999    0.6643000000000002    0.5060666666666669 # O58
-  0.1191000000000000    0.9854000000000003    0.5655666666666670 # O59
-  0.1099000000000001    0.9728000000000001    0.4389666666666667 # O60
-  0.2556999999999997    1.1629000000000000    0.4963666666666668 # O61
-  0.3789000000000001    1.0168000000000004    0.4372666666666666 # O62
-  0.3786999999999999    1.0150000000000001    0.5635666666666670 # O63
-  0.2359999999999998    0.8355000000000002    0.4997666666666666 # O64
-  0.2720000000000000    0.8643000000000001    0.0430666666666667 # O65
-  0.6329000000000000    0.2229999999999998    0.6285666666666667 # O66
-  0.1327000000000002    0.2240000000000001    0.6256666666666667 # O67
-  0.3668000000000000    0.0892000000000001    0.7099666666666669 # O68
-  0.6032999999999996    0.8775999999999998    0.9624666666666668 # O69
-  0.7770999999999997    0.8797000000000003    0.0471666666666667 # O70
-  0.3964999999999999    0.7731999999999999    0.3778666666666669 # O71
-  0.7269999999999998    0.1045999999999998    0.2924666666666667 # O72
-  0.4091000000000000    0.2760000000000001    0.3789666666666668 # O73
-  0.4082999999999999    0.6332000000000001    0.9606666666666670 # O74
-  0.9073999999999999    0.1356000000000000    0.9612666666666669 # O75
-  0.2754999999999997    0.3673000000000002    0.0445666666666666 # O76
-  0.7233999999999998    0.6035999999999998    0.2910666666666666 # O77
-  0.8983999999999999    0.7746000000000000    0.3754666666666667 # O78
-  0.6229000000000000    0.3966000000000000    0.7126666666666669 # O79
-  0.6231999999999999    0.7271000000000001    0.6269666666666668 # O80
-  0.6193000000000001    0.1344000000000000    0.7755333333333335 # O81
-  0.6228000000000001    0.1363000000000001    0.9022333333333334 # O82
-  0.7662999999999999    0.1004999999999998    0.8381333333333337 # O83
-  0.8881000000000002    0.3636000000000002    0.8996333333333336 # O84
-  0.8792999999999996    0.3662000000000000    0.7734333333333336 # O85
-  0.7422999999999995    0.4060999999999999    0.8421333333333335 # O86
-  0.1345000000000001    0.1204999999999999    0.8948333333333335 # O87
-  0.1369000000000001    0.1224000000000001    0.7686333333333335 # O88
-  0.1012000000000002    0.2659000000000000    0.8315333333333335 # O89
-  0.3644000000000000    0.3898000000000002    0.7721333333333334 # O90
-  0.3666999999999996    0.3793999999999999    0.8989333333333337 # O91
-  0.4054000000000001    0.2416000000000001    0.8289333333333333 # O92
-  0.4848000000000001    0.6182000000000005    0.1066333333333333 # O93
-  0.4745000000000001    0.6102000000000002    0.2330333333333334 # O94
-  0.6635999999999995    0.7550000000000000    0.1750333333333335 # O95
-  0.5167999999999999    0.8769000000000001    0.2351333333333334 # O96
-  0.5144999999999997    0.8784000000000004    0.1090333333333333 # O97
-  0.3356999999999999    0.7355000000000004    0.1727333333333336 # O98
-  0.0146000000000002    0.1337000000000003    0.2322333333333334 # O99
-  0.0271999999999999    0.1371000000000002    0.1056333333333332 # O100
- -0.1629000000000001    0.0928000000000002    0.1630333333333336 # O101
- -0.0167999999999999    0.3621000000000000    0.1039333333333331 # O102
- -0.0150000000000000    0.3637000000000001    0.2302333333333334 # O103
-  0.1645000000000000    0.4005000000000001    0.1664333333333331 # O104
-  0.1356999999999997    0.4076999999999998    0.7097333333333334 # O105
-  0.7769999999999999    0.4099000000000002    0.2952333333333332 # O106
-  0.7760000000000000    0.9087000000000005    0.2923333333333334 # O107
-  0.9108000000000001    0.2776000000000002    0.3766333333333334 # O108
-  0.1224000000000001    0.7257000000000002    0.6291333333333333 # O109
-  0.1203000000000002    0.8974000000000004    0.7138333333333335 # O110
-  0.2268000000000001    0.6233000000000002    0.0445333333333333 # O111
-  0.8953999999999998    0.6224000000000004    0.9591333333333339 # O112
-  0.7240000000000000    0.1331000000000001    0.0456333333333335 # O113
-  0.3667999999999999    0.7750999999999999    0.6273333333333334 # O114
-  0.8643999999999996    0.7718000000000000    0.6279333333333333 # O115
-  0.6326999999999998    0.9082000000000000    0.7112333333333335 # O116
-  0.3964000000000004    0.1198000000000003    0.9577333333333334 # O117
-  0.2253999999999997    0.1237999999999999    0.0421333333333334 # O118
-  0.6033999999999996    0.2262999999999998    0.3793333333333333 # O119
-  0.2728999999999999    0.8961000000000002    0.2936333333333335 # O120
diff --git a/test/functional/python/data/trigonal/POSCAR-145-2 b/test/functional/python/data/trigonal/POSCAR-145-2
deleted file mode 100644
index c29c9f135..000000000
--- a/test/functional/python/data/trigonal/POSCAR-145-2
+++ /dev/null
@@ -1,52 +0,0 @@
-$cell vectors
-1.0
- 10.5019950583703192    0.0000000000000000    0.0000000000000000
- -5.2509975291851569    9.0949945109673394    0.0000000000000000
-  0.0000000000000000    0.0000000000000000    7.4729964836413423
- 9 9 27
-Direct
-  0.4557000000000002    0.5679000000000000    0.6267000000000001 # Rb1
-  0.1189999999999999    1.2214999999999998    1.0000000000000000 # Rb2
-  0.7760000000000001    0.2206000000000002    0.6114999999999999 # Rb3
-  0.4321000000000000    0.8877999999999996    0.2933666666666667 # Rb4
- -0.2214999999999999   -0.1024999999999998    0.6666666666666672 # Rb5
-  0.7793999999999998    0.5553999999999997    0.2781666666666670 # Rb6
-  0.1122000000000000    0.5443000000000000   -0.0399666666666669 # Rb7
-  1.1025000000000003    0.8810000000000000    0.3333333333333336 # Rb8
-  0.4446000000000002    0.2240000000000002   -0.0551666666666666 # Rb9
-  0.4347000000000002    0.5659000000000001    0.1008999999999997 # N1
-  0.1057000000000001    0.2097000000000001    0.5150000000000000 # N2
-  0.7449999999999998    0.2100999999999999    0.1097000000000002 # N3
-  0.4341000000000001    0.8687999999999999    0.7675666666666670 # N4
-  0.7902999999999996    0.8959999999999995    0.1816666666666665 # N5
-  0.7898999999999996    0.5348999999999995    0.7763666666666666 # N6
-  0.1311999999999998    0.5653000000000000    0.4342333333333332 # N7
-  0.1039999999999999    0.8942999999999998    0.8483333333333337 # N8
-  0.4651000000000002    0.2550000000000001    0.4430333333333338 # N9
-  0.3379000000000000    0.5585999999999995   -0.0010000000000000 # O1
-  0.3979999999999997    0.4754999999999995    0.2205000000000001 # O2
-  0.5618000000000000    0.6513000000000002    0.0572999999999999 # O3
- -0.0030000000000001    0.1085999999999998    0.6180000000000000 # O4
-  0.2308999999999999    0.2533999999999999    0.5569999999999999 # O5
-  0.0569999999999997    0.2449999999999996    0.3869999999999999 # O6
-  0.6880000000000002    0.1184000000000001    0.2445000000000003 # O7
-  0.8720000000000000    0.2797999999999999    0.0851000000000000 # O8
-  0.6640000000000001    0.2186000000000002    0.0063999999999999 # O9
-  0.4414000000000001    0.7792999999999997    0.6656666666666665 # O10
-  0.5245000000000000    0.9224999999999995    0.8871666666666664 # O11
-  0.3486999999999996    0.9104999999999996    0.7239666666666671 # O12
-  0.8914000000000000    0.8884000000000001    0.2846666666666665 # O13
-  0.7465999999999996    0.9774999999999998    0.2236666666666670 # O14
-  0.7550000000000001    0.8119999999999999    0.0536666666666670 # O15
-  0.8816000000000002    0.5695999999999997    0.9111666666666667 # O16
-  0.7202000000000000    0.5921999999999999    0.7517666666666672 # O17
-  0.7814000000000000    0.4453999999999999    0.6730666666666670 # O18
-  0.2206999999999997    0.6620999999999996    0.3323333333333336 # O19
-  0.0774999999999998    0.6019999999999996    0.5538333333333336 # O20
-  0.0894999999999998    0.4382000000000000    0.3906333333333334 # O21
-  0.1116000000000003    1.0030000000000003    0.9513333333333337 # O22
-  0.0224999999999996    0.7690999999999997    0.8903333333333334 # O23
-  0.1879999999999999    0.9429999999999998    0.7203333333333335 # O24
-  0.4304000000000002    0.3120000000000002    0.5778333333333331 # O25
-  0.4077999999999999    0.1280000000000002    0.4184333333333337 # O26
-  0.5545999999999998    0.3360000000000000    0.3397333333333334 # O27
diff --git a/test/functional/python/data/trigonal/POSCAR-146 b/test/functional/python/data/trigonal/POSCAR-146
deleted file mode 100644
index ea4ba6693..000000000
--- a/test/functional/python/data/trigonal/POSCAR-146
+++ /dev/null
@@ -1,100 +0,0 @@
-$cell vectors
-1.0
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-  0.0000000000000000    0.0000000000000000    8.1569961617907758
- 3 27 9 54
-Direct
-  1.0000000000000000    0.0000000000000000    1.0000000000000000 # Cr1
-  0.6666666666666669    0.3333333333333336    0.3333333333333331 # Cr2
-  0.3333333333333331    0.6666666666666667    0.6666666666666669 # Cr3
-  0.6502999999999999    0.4747000000000002    0.1928000000000000 # O1
-  0.5175000000000001    0.3288000000000003    0.4655000000000000 # O2
-  0.4217000000000001    0.1837000000000000    0.9075999999999999 # O3
-  0.3169666666666668    0.8080333333333337    0.5261333333333330 # O4
-  0.1841666666666669    0.6621333333333335    0.7988333333333331 # O5
-  0.0883666666666671    0.5170333333333336    0.2409333333333329 # O6
-  0.9836333333333334    0.1413666666666667    0.8594666666666667 # O7
-  0.8508333333333330   -0.0045333333333333    1.1321666666666668 # O8
-  0.7550333333333332    0.8503666666666667    0.5742666666666666 # O9
-  0.5252999999999999    0.1756000000000000    0.1928000000000000 # O10
-  0.6712000000000002    0.1887000000000000    0.4655000000000000 # O11
-  0.8163000000000002    0.2380000000000002    0.9075999999999999 # O12
-  0.1919666666666668    0.5089333333333337    0.5261333333333330 # O13
-  0.3378666666666667    0.5220333333333337    0.7988333333333331 # O14
-  0.4829666666666665    0.5713333333333332    0.2409333333333329 # O15
-  0.8586333333333331   -0.1577333333333336    0.8594666666666667 # O16
-  1.0045333333333331   -0.1446333333333335    1.1321666666666668 # O17
-  0.1496333333333337    0.9046666666666670    0.5742666666666666 # O18
-  0.8243999999999997    0.3496999999999999    0.1928000000000000 # O19
-  0.8112999999999999    0.4825000000000004    0.4655000000000000 # O20
-  0.7620000000000000    0.5783000000000000    0.9075999999999999 # O21
-  0.4910666666666668    0.6830333333333335    0.5261333333333330 # O22
-  0.4779666666666667    0.8158333333333334    0.7988333333333331 # O23
-  0.4286666666666669    0.9116333333333334    0.2409333333333329 # O24
-  1.1577333333333335    0.0163666666666669    0.8594666666666667 # O25
-  1.1446333333333334    0.1491666666666668    1.1321666666666668 # O26
-  0.0953333333333333    0.2449666666666669    0.5742666666666666 # O27
-  0.5183000000000001    0.4298000000000003    0.7528999999999999 # F1
-  0.1849666666666669    0.7631333333333333    0.0862333333333337 # F2
-  0.8516333333333332    0.0964666666666667    0.4195666666666668 # F3
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-  0.2368666666666669    0.4218333333333334    0.0862333333333337 # F5
-  0.9035333333333333    0.7551666666666670    0.4195666666666668 # F6
-  0.9114999999999999    0.4817000000000000    0.7528999999999999 # F7
-  0.5781666666666666    0.8150333333333331    0.0862333333333337 # F8
-  0.2448333333333331    0.1483666666666665    0.4195666666666668 # F9
-  0.4471000000000003    0.2582000000000001    0.8697999999999995 # H1
-  0.4624000000000000    0.1563999999999998    0.8539000000000001 # H2
-  0.5238000000000003    0.3651000000000003    0.5512000000000000 # H3
-  0.4389000000000002    0.2645000000000002    0.4475999999999997 # H4
-  0.5895000000000000    0.5018000000000001    0.2014000000000000 # H5
-  0.6910999999999999    0.4994000000000003    0.1052999999999999 # H6
-  0.1137666666666665    0.5915333333333331    0.2031333333333333 # H7
-  0.1290666666666666    0.4897333333333334    0.1872333333333333 # H8
-  0.1904666666666670    0.6984333333333334    0.8845333333333331 # H9
-  0.1055666666666664    0.5978333333333332    0.7809333333333335 # H10
-  0.2561666666666670    0.8351333333333336    0.5347333333333329 # H11
-  0.3577666666666667    0.8327333333333333    0.4386333333333330 # H12
-  0.7804333333333333    0.9248666666666666    0.5364666666666664 # H13
-  0.7957333333333334    0.8230666666666669    0.5205666666666663 # H14
-  0.8571333333333334    0.0317666666666668    1.2178666666666662 # H15
-  0.7722333333333332   -0.0688333333333334    1.1142666666666665 # H16
-  0.9228333333333328    0.1684666666666665    0.8680666666666662 # H17
-  1.0244333333333335    0.1660666666666667    0.7719666666666667 # H18
-  0.7418000000000001    0.1889000000000000    0.8697999999999995 # H19
-  0.8436000000000003    0.3060000000000001    0.8539000000000001 # H20
-  0.6348999999999999    0.1587000000000001    0.5512000000000000 # H21
-  0.7355000000000002    0.1743999999999999    0.4475999999999997 # H22
-  0.4982000000000002    0.0877000000000000    0.2014000000000000 # H23
-  0.5006000000000002    0.1917000000000001    0.1052999999999999 # H24
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-  0.3015666666666670    0.4920333333333337    0.8845333333333331 # H27
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-  0.1672666666666670    0.5250333333333337    0.4386333333333330 # H30
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-  1.0688333333333333   -0.1589333333333332    1.1142666666666665 # H34
-  0.8315333333333331   -0.2456333333333335    0.8680666666666662 # H35
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-  0.4749666666666668    0.6422333333333333    0.4386333333333330 # H48
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-  1.1589333333333336    0.2277666666666666    1.1142666666666665 # H52
-  1.2456333333333331    0.0771666666666665    0.8680666666666662 # H53
-  1.1416333333333331   -0.0244333333333333    0.7719666666666667 # H54
diff --git a/test/functional/python/data/trigonal/POSCAR-146-2 b/test/functional/python/data/trigonal/POSCAR-146-2
deleted file mode 100644
index 4d877069d..000000000
--- a/test/functional/python/data/trigonal/POSCAR-146-2
+++ /dev/null
@@ -1,28 +0,0 @@
-$cell vectors
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- 6 6 9
-Direct
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-  0.1684999999999998    0.3380000000000002    0.0617999999999999 # O1
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-  0.8361666666666667    0.1648333333333335    0.3951333333333333 # O8
-  0.5028333333333334    0.4981666666666669    0.7284666666666668 # O9
diff --git a/test/functional/python/data/trigonal/POSCAR-147 b/test/functional/python/data/trigonal/POSCAR-147
deleted file mode 100644
index b93db4fb7..000000000
--- a/test/functional/python/data/trigonal/POSCAR-147
+++ /dev/null
@@ -1,115 +0,0 @@
-$cell vectors
-1.0
- 16.9905920052129851    0.0000000000000000    0.0000000000000000
- -8.4952960026064890   14.7142843018512330    0.0000000000000000
-  0.0000000000000000    0.0000000000000000    8.8887958174483082
- 48 6 54
-Direct
-  0.5352999999999999    0.1882999999999997    0.6624999999999996 # Se1
-  0.2335999999999999    0.1699999999999999    0.0999999999999998 # Se2
-  0.4466000000000000    0.1359000000000001    0.0826999999999998 # Se3
-  0.6505000000000001    0.1156999999999999    0.8854999999999995 # Se4
-  0.1463000000000000    0.1259999999999999    0.6809999999999998 # Se5
-  0.5268999999999999    0.3238999999999997    0.3036999999999994 # Se6
-  0.3364000000000000    0.1378000000000001    0.4005999999999997 # Se7
-  0.4512999999999997    0.0029999999999998    0.4101999999999997 # Se8
-  0.4647000000000000    0.8116999999999999    0.3374999999999997 # Se9
-  0.7663999999999997    0.8299999999999997    0.8999999999999996 # Se10
-  0.5534000000000001    0.8640999999999999    0.9172999999999998 # Se11
-  0.3495000000000001    0.8843000000000000    0.1145000000000001 # Se12
-  0.8536999999999999    0.8739999999999998    0.3190000000000001 # Se13
-  0.4730999999999998    0.6760999999999998    0.6962999999999994 # Se14
-  0.6636000000000000    0.8621999999999999    0.5993999999999997 # Se15
-  0.5486999999999999    0.9969999999999998    0.5897999999999998 # Se16
-  0.8117000000000000    0.3469999999999999    0.6624999999999996 # Se17
-  0.8300000000000001    0.0636000000000000    0.0999999999999998 # Se18
-  0.8640999999999998    0.3106999999999999    0.0826999999999998 # Se19
-  0.8843000000000001    0.5348000000000001    0.8854999999999995 # Se20
-  0.8740000000000002    0.0203000000000001    0.6809999999999998 # Se21
-  0.6761000000000001    0.2029999999999999    0.3036999999999994 # Se22
-  0.8622000000000001    0.1986000000000001    0.4005999999999997 # Se23
-  0.9969999999999998    0.4483000000000001    0.4101999999999997 # Se24
-  0.1882999999999999    0.6530000000000001    0.3374999999999997 # Se25
-  0.1700000000000000    0.9363999999999999    0.8999999999999996 # Se26
-  0.1358999999999999    0.6892999999999998    0.9172999999999998 # Se27
-  0.1157000000000001    0.4652000000000000    0.1145000000000001 # Se28
-  0.1259999999999998    0.9796999999999999    0.3190000000000001 # Se29
-  0.3238999999999999    0.7969999999999996    0.6962999999999994 # Se30
-  0.1378000000000000    0.8013999999999999    0.5993999999999997 # Se31
-  0.0029999999999997    0.5516999999999997    0.5897999999999998 # Se32
-  0.6529999999999999    0.4647000000000000    0.6624999999999996 # Se33
-  0.9363999999999999    0.7663999999999997    0.0999999999999998 # Se34
-  0.6892999999999998    0.5534000000000000    0.0826999999999998 # Se35
-  0.4652000000000002    0.3495000000000000    0.8854999999999995 # Se36
-  0.9796999999999998    0.8536999999999997    0.6809999999999998 # Se37
-  0.7969999999999999    0.4731000000000000    0.3036999999999994 # Se38
-  0.8013999999999999    0.6636000000000000    0.4005999999999997 # Se39
-  0.5517000000000002    0.5487000000000001    0.4101999999999997 # Se40
-  0.3469999999999999    0.5352999999999999    0.3374999999999997 # Se41
-  0.0635999999999999    0.2335999999999999    0.8999999999999996 # Se42
-  0.3107000000000000    0.4466000000000000    0.9172999999999998 # Se43
-  0.5347999999999998    0.6504999999999995    0.1145000000000001 # Se44
-  0.0202999999999999    0.1463000000000000    0.3190000000000001 # Se45
-  0.2029999999999999    0.5269000000000000    0.6962999999999994 # Se46
-  0.1986000000000000    0.3364000000000001    0.5993999999999997 # Se47
-  0.4483000000000000    0.4513000000000000    0.5897999999999998 # Se48
-  0.8542000000000003    0.1939000000000001    0.7983999999999998 # Na1
-  0.1457999999999999    0.8060999999999998    0.2016000000000002 # Na2
-  0.8061000000000000    0.6602999999999999    0.7983999999999998 # Na3
-  0.1939000000000000    0.3396999999999998    0.2016000000000002 # Na4
-  0.3397000000000000    0.1458000000000000    0.7983999999999998 # Na5
-  0.6603000000000001    0.8542000000000000    0.2016000000000002 # Na6
-  0.6041000000000001    0.2729000000000000    0.8306999999999995 # B1
-  0.6074999999999998    0.3352999999999999    0.1318999999999996 # B2
-  0.1073000000000000    0.0817999999999999    0.0361000000000000 # B3
-  0.0667000000000000    0.0516999999999999    0.8498999999999993 # B4
-  0.4374999999999999    0.2016999999999998    0.2555999999999997 # B5
-  0.5674000000000000    0.2382999999999998    0.0186999999999999 # B6
-  0.6629000000000003    0.2345000000000000    0.9443999999999999 # B7
-  0.5754000000000001    0.1016000000000001    0.7072999999999997 # B8
-  0.1375999999999999    0.2321000000000000    0.7325000000000002 # B9
-  0.3959000000000001    0.7271000000000000    0.1692999999999999 # B10
-  0.3925000000000001    0.6647000000000001    0.8680999999999993 # B11
-  0.8927000000000000    0.9182000000000000    0.9639000000000000 # B12
-  0.9333000000000000    0.9482999999999997    0.1501000000000001 # B13
-  0.5624999999999998    0.7982999999999998    0.7443999999999997 # B14
-  0.4326000000000000    0.7617000000000000    0.9812999999999994 # B15
-  0.3371000000000000    0.7655000000000001    0.0555999999999996 # B16
-  0.4246000000000000    0.8983999999999999    0.2926999999999997 # B17
-  0.8624000000000001    0.7678999999999995    0.2674999999999999 # B18
-  0.7271000000000000    0.3311999999999998    0.8306999999999995 # B19
-  0.6647000000000002    0.2721999999999999    0.1318999999999996 # B20
-  0.9181999999999999    0.0255000000000000    0.0361000000000000 # B21
-  0.9482999999999999    0.0149999999999999    0.8498999999999993 # B22
-  0.7983000000000000    0.2358000000000000    0.2555999999999997 # B23
-  0.7617000000000000    0.3291000000000001    0.0186999999999999 # B24
-  0.7655000000000002    0.4284000000000001    0.9443999999999991 # B25
-  0.8983999999999998    0.4737999999999998    0.7072999999999997 # B26
-  0.7679000000000000    0.9054999999999999    0.7324999999999995 # B27
-  0.2728999999999996    0.6687999999999997    0.1692999999999999 # B28
-  0.3353000000000000    0.7278000000000000    0.8680999999999993 # B29
-  0.0818000000000000    0.9745000000000000    0.9639000000000000 # B30
-  0.0516999999999997    0.9849999999999998    0.1501000000000001 # B31
-  0.2016999999999998    0.7642000000000000    0.7443999999999997 # B32
-  0.2382999999999998    0.6708999999999999    0.9812999999999994 # B33
-  0.2345000000000000    0.5715999999999999    0.0555999999999996 # B34
-  0.1015999999999999    0.5261999999999999    0.2926999999999997 # B35
-  0.2320999999999998    0.0944999999999998    0.2674999999999999 # B36
-  0.6688000000000002    0.3959000000000001    0.8306999999999995 # B37
-  0.7277999999999998    0.3924999999999998    0.1318999999999996 # B38
-  0.9744999999999999    0.8927000000000000    0.0361000000000000 # B39
-  0.9849999999999999    0.9332999999999998    0.8498999999999993 # B40
-  0.7641999999999998    0.5624999999999997    0.2555999999999997 # B41
-  0.6709000000000003    0.4326000000000001    0.0186999999999999 # B42
-  0.5716000000000001    0.3371000000000000    0.9443999999999999 # B43
-  0.5261999999999999    0.4245999999999998    0.7072999999999997 # B44
-  0.0944999999999999    0.8623999999999997    0.7324999999999995 # B45
-  0.3312000000000000    0.6041000000000000    0.1692999999999999 # B46
-  0.2722000000000001    0.6075000000000003    0.8680999999999993 # B47
-  0.0255000000000001    0.1073000000000000    0.9639000000000000 # B48
-  0.0149999999999999    0.0667000000000001    0.1501000000000001 # B49
-  0.2357999999999998    0.4374999999999999    0.7443999999999997 # B50
-  0.3290999999999999    0.5673999999999999    0.9812999999999994 # B51
-  0.4283999999999999    0.6629000000000002    0.0555999999999996 # B52
-  0.4737999999999998    0.5753999999999998    0.2926999999999997 # B53
-  0.9054999999999997    0.1375999999999999    0.2674999999999999 # B54
diff --git a/test/functional/python/data/trigonal/POSCAR-147-2 b/test/functional/python/data/trigonal/POSCAR-147-2
deleted file mode 100644
index 6ab1f493f..000000000
--- a/test/functional/python/data/trigonal/POSCAR-147-2
+++ /dev/null
@@ -1,45 +0,0 @@
-POSCAR generated by cell class
-1.0
-  9.3961955786954121    0.0000000000000000    0.0000000000000000
- -4.6980977893477043    8.1373440700772512    0.0000000000000000
-  0.0000000000000000    0.0000000000000000    7.2224966015120602
- 2 36
-Direct
-  0.3333333333333333    0.6666666666666666    0.0074000000000001 # 11
-  0.6666666666666666    0.3333333333333333    0.9925999999999999 # 12
-  0.2392000000000000    0.7720000000000000    0.1565000000000001 # 21
-  0.1130000000000000    0.7798000000000002    0.1618000000000000 # 22
-  0.0006000000000000    0.7925000000000000    0.1733000000000000 # 23
-  0.4029000000000000    0.5433000000000000    0.8381000000000000 # 24
-  0.3520000000000000    0.4717000000000000    0.6916000000000000 # 25
-  0.3099000000000000    0.4023000000000000    0.5566000000000000 # 26
-  0.7608000000000000    0.2280000000000000    0.8435000000000000 # 27
-  0.8870000000000000    0.2202000000000000    0.8382000000000002 # 28
-  0.9994000000000000    0.2075000000000000    0.8267000000000000 # 29
-  0.5971000000000000    0.4567000000000000    0.1619000000000000 # 210
-  0.6480000000000000    0.5283000000000000    0.3084000000000000 # 211
-  0.6901000000000002    0.5977000000000000    0.4434000000000001 # 212
-  0.2280000000000000    0.4672000000000000    0.1565000000000001 # 213
-  0.2202000000000000    0.3332000000000000    0.1618000000000000 # 214
-  0.2075000000000000    0.2081000000000000    0.1733000000000000 # 215
-  0.4567000000000000    0.8596000000000000    0.8381000000000000 # 216
-  0.5283000000000000    0.8803000000000000    0.6916000000000000 # 217
-  0.5977000000000000    0.9076000000000000    0.5566000000000000 # 218
-  0.7720000000000000    0.5328000000000002    0.8435000000000000 # 219
-  0.7798000000000002    0.6667999999999999    0.8382000000000002 # 220
-  0.7925000000000000    0.7919000000000002    0.8267000000000000 # 221
-  0.5433000000000000    0.1404000000000000    0.1619000000000000 # 222
-  0.4717000000000000    0.1197000000000000    0.3084000000000000 # 223
-  0.4023000000000000    0.0924000000000000    0.4434000000000001 # 224
-  0.5328000000000002    0.7608000000000000    0.1565000000000001 # 225
-  0.6667999999999999    0.8870000000000000    0.1618000000000000 # 226
-  0.7919000000000002    0.9994000000000000    0.1733000000000000 # 227
-  0.1404000000000000    0.5971000000000000    0.8381000000000000 # 228
-  0.1197000000000000    0.6480000000000000    0.6916000000000000 # 229
-  0.0924000000000000    0.6901000000000002    0.5566000000000000 # 230
-  0.4672000000000000    0.2392000000000000    0.8435000000000000 # 231
-  0.3332000000000000    0.1130000000000000    0.8382000000000002 # 232
-  0.2081000000000000    0.0006000000000000    0.8267000000000000 # 233
-  0.8596000000000000    0.4029000000000000    0.1619000000000000 # 234
-  0.8803000000000000    0.3520000000000000    0.3084000000000000 # 235
-  0.9076000000000000    0.3099000000000000    0.4434000000000001 # 236
diff --git a/test/functional/python/data/trigonal/POSCAR-148 b/test/functional/python/data/trigonal/POSCAR-148
deleted file mode 100644
index 5ecfbdc80..000000000
--- a/test/functional/python/data/trigonal/POSCAR-148
+++ /dev/null
@@ -1,58 +0,0 @@
-$cell vectors
-1.0
-  7.1066966560007936    0.0000000000000000    0.0000000000000000
- -3.5533483280003937    6.1545798410866119    0.0000000000000000
-  0.0000000000000000    0.0000000000000000   17.0866919599939209
- 45 6
-Direct
-  0.4004000000000003    0.2843000000000003    0.9633000000000000 # Pd1
-  0.2579999999999997    0.2380999999999997    0.7953000000000001 # Pd2
-  0.0000000000000000    0.0000000000000000    0.0794000000000000 # Pd3
-  0.0000000000000000    0.0000000000000000    0.5000000000000001 # Pd4
-  0.0670666666666670    0.6176333333333333    0.2966333333333333 # Pd5
-  0.9246666666666663    0.5714333333333328    0.1286333333333333 # Pd6
-  0.6666666666666667    0.3333333333333330    0.4127333333333331 # Pd7
-  0.6666666666666667    0.3333333333333330    0.8333333333333331 # Pd8
-  0.7337333333333330    0.9509666666666664    0.6299666666666670 # Pd9
-  0.5913333333333328    0.9047666666666666    0.4619666666666667 # Pd10
-  0.3333333333333331    0.6666666666666669    0.7460666666666664 # Pd11
-  0.3333333333333331    0.6666666666666669    0.1666666666666668 # Pd12
-  0.5995999999999997    0.7156999999999998    0.0367000000000000 # Pd13
-  0.7419999999999998    0.7618999999999994    0.2047000000000000 # Pd14
-  0.0000000000000000    0.0000000000000000    0.9206000000000001 # Pd15
-  0.2662666666666669    0.0490333333333336    0.3700333333333334 # Pd16
-  0.4086666666666671    0.0952333333333333    0.5380333333333334 # Pd17
-  0.6666666666666667    0.3333333333333330    0.2539333333333333 # Pd18
-  0.9329333333333336    0.3823666666666665    0.7033666666666667 # Pd19
-  0.0753333333333330    0.4285666666666663    0.8713666666666667 # Pd20
-  0.3333333333333331    0.6666666666666669    0.5872666666666670 # Pd21
-  0.7157000000000000    0.1160999999999997    0.9633000000000000 # Pd22
-  0.7619000000000000    0.0198999999999999    0.7953000000000001 # Pd23
-  0.3823666666666667    0.4494333333333327    0.2966333333333333 # Pd24
-  0.4285666666666668    0.3532333333333330    0.1286333333333333 # Pd25
-  0.0490333333333330    0.7827666666666666    0.6299666666666670 # Pd26
-  0.0952333333333331    0.6865666666666668    0.4619666666666667 # Pd27
-  0.2842999999999996    0.8838999999999994    0.0367000000000000 # Pd28
-  0.2380999999999994    0.9800999999999991    0.2047000000000000 # Pd29
-  0.9509666666666668    0.2172333333333333    0.3700333333333334 # Pd30
-  0.9047666666666673    0.3134333333333331    0.5380333333333334 # Pd31
-  0.6176333333333335    0.5505666666666663    0.7033666666666667 # Pd32
-  0.5714333333333335    0.6467666666666662    0.8713666666666667 # Pd33
-  0.8839000000000005    0.5995999999999999    0.9633000000000000 # Pd34
-  0.9800999999999997    0.7419999999999994    0.7953000000000001 # Pd35
-  0.5505666666666664    0.9329333333333329    0.2966333333333333 # Pd36
-  0.6467666666666670    0.0753333333333334    0.1286333333333333 # Pd37
-  0.2172333333333337    0.2662666666666669    0.6299666666666670 # Pd38
-  0.3134333333333330    0.4086666666666664    0.4619666666666667 # Pd39
-  0.1161000000000002    0.4004000000000000    0.0367000000000000 # Pd40
-  0.0198999999999998    0.2579999999999996    0.2047000000000000 # Pd41
-  0.7827666666666662    0.7337333333333329    0.3700333333333334 # Pd42
-  0.6865666666666670    0.5913333333333335    0.5380333333333334 # Pd43
-  0.4494333333333335    0.0670666666666670    0.7033666666666667 # Pd44
-  0.3532333333333330    0.9246666666666665    0.8713666666666667 # Pd45
-  0.0000000000000000    0.0000000000000000    0.2855000000000000 # P1
-  0.6666666666666667    0.3333333333333330    0.6188333333333332 # P2
-  0.3333333333333331    0.6666666666666669    0.9521666666666667 # P3
-  0.0000000000000000    0.0000000000000000    0.7144999999999999 # P4
-  0.6666666666666667    0.3333333333333330    0.0478333333333333 # P5
-  0.3333333333333331    0.6666666666666669    0.3811666666666667 # P6
diff --git a/test/functional/python/data/trigonal/POSCAR-148-2 b/test/functional/python/data/trigonal/POSCAR-148-2
deleted file mode 100644
index 8ad0dbd84..000000000
--- a/test/functional/python/data/trigonal/POSCAR-148-2
+++ /dev/null
@@ -1,319 +0,0 @@
-$cell vectors
-1.0
- 20.9739901308568939    0.0000000000000000    0.0000000000000000
--10.4869950654284434   18.1640082720461749    0.0000000000000000
-  0.0000000000000000    0.0000000000000000   12.1339942904461520
- 24 72 216
-Direct
-  0.9681999999999999    0.2257999999999999    0.7636999999999999 # Yb1
-  0.0000000000000000    0.0000000000000000    0.0000000000000000 # Yb2
-  0.0000000000000003    0.0000000000000000    0.5000000000000000 # Yb3
-  0.6348666666666667    0.5591333333333334    0.0970333333333325 # Yb4
-  0.6666666666666669    0.3333333333333334    0.3333333333333334 # Yb5
-  0.6666666666666669    0.3333333333333334    0.8333333333333331 # Yb6
-  0.3015333333333334    0.8924666666666665    0.4303666666666668 # Yb7
-  0.3333333333333333    0.6666666666666667    0.6666666666666666 # Yb8
-  0.3333333333333333    0.6666666666666667    0.1666666666666665 # Yb9
-  0.0318000000000001    0.7742000000000001    0.2362999999999997 # Yb10
-  0.6984666666666668    0.1075333333333334    0.5696333333333332 # Yb11
-  0.3651333333333335    0.4408666666666668    0.9029666666666667 # Yb12
-  0.7742000000000001    0.7423999999999999    0.7636999999999999 # Yb13
-  0.4408666666666666    0.0757333333333332    0.0970333333333329 # Yb14
-  0.1075333333333332    0.4090666666666665    0.4303666666666668 # Yb15
-  0.2258000000000000    0.2576000000000002    0.2363000000000006 # Yb16
-  0.8924666666666667    0.5909333333333332    0.5696333333333332 # Yb17
-  0.5591333333333335    0.9242666666666669    0.9029666666666671 # Yb18
-  0.2576000000000003    0.0318000000000002    0.7636999999999999 # Yb19
-  0.9242666666666667    0.3651333333333333    0.0970333333333329 # Yb20
-  0.5909333333333335    0.6984666666666669    0.4303666666666668 # Yb21
-  0.7424000000000001    0.9681999999999997    0.2362999999999997 # Yb22
-  0.4090666666666669    0.3015333333333332    0.5696333333333332 # Yb23
-  0.0757333333333336    0.6348666666666668    0.9029666666666667 # Yb24
-  0.7882999999999999    0.1639000000000001    0.8350999999999998 # P1
-  0.7491000000000001    0.2500000000000002    0.9810999999999998 # P2
-  0.6384000000000002    0.1791000000000001    0.1609000000000000 # P3
-  0.7538999999999999    0.0278000000000001    0.9591000000000001 # P4
-  0.4549666666666669    0.4972333333333335    0.1684333333333329 # P5
-  0.4157666666666669    0.5833333333333331    0.3144333333333333 # P6
-  0.3050666666666667    0.5124333333333334    0.4942333333333335 # P7
-  0.4205666666666668    0.3611333333333334    0.2924333333333335 # P8
-  0.1216333333333336    0.8305666666666668    0.5017666666666669 # P9
-  0.0824333333333336    0.9166666666666667    0.6477666666666667 # P10
-  0.9717333333333333    0.8457666666666668    0.8275666666666667 # P11
-  0.0872333333333337    0.6944666666666667    0.6257666666666666 # P12
-  0.2117000000000001    0.8361000000000002    0.1649000000000001 # P13
-  0.2509000000000003    0.7500000000000002    0.0188999999999998 # P14
-  0.3616000000000002    0.8209000000000000    0.8391000000000005 # P15
-  0.2461000000000001    0.9722000000000001    0.0408999999999995 # P16
-  0.8783666666666665    0.1694333333333332    0.4982333333333332 # P17
-  0.9175666666666664    0.0833333333333332    0.3522333333333332 # P18
-  0.0282666666666667    0.1542333333333333    0.1724333333333335 # P19
-  0.9127666666666666    0.3055333333333333    0.3742333333333334 # P20
-  0.5450333333333334    0.5027666666666669    0.8315666666666667 # P21
-  0.5842333333333334    0.4166666666666669    0.6855666666666662 # P22
-  0.6949333333333336    0.4875666666666666    0.5057666666666666 # P23
-  0.5794333333333332    0.6388666666666666    0.7075666666666665 # P24
-  0.8360999999999998    0.6244000000000000    0.8350999999999998 # P25
-  0.7500000000000001    0.4991000000000000    0.9810999999999998 # P26
-  0.8208999999999997    0.4592999999999999    0.1609000000000000 # P27
-  0.9721999999999997    0.7261000000000001    0.9591000000000001 # P28
-  0.5027666666666667    0.9577333333333333    0.1684333333333334 # P29
-  0.4166666666666667    0.8324333333333335    0.3144333333333333 # P30
-  0.4875666666666668    0.7926333333333333    0.4942333333333335 # P31
-  0.6388666666666665    0.0594333333333333    0.2924333333333331 # P32
-  0.1694333333333335    0.2910666666666666    0.5017666666666669 # P33
-  0.0833333333333335    0.1657666666666667    0.6477666666666667 # P34
-  0.1542333333333336    0.1259666666666666    0.8275666666666667 # P35
-  0.3055333333333335    0.3927666666666666    0.6257666666666666 # P36
-  0.1638999999999999    0.3756000000000000    0.1649000000000001 # P37
-  0.2500000000000001    0.5009000000000001    0.0188999999999998 # P38
-  0.1791000000000001    0.5407000000000001    0.8391000000000001 # P39
-  0.0278000000000000    0.2739000000000001    0.0408999999999999 # P40
-  0.8305666666666669    0.7089333333333335    0.4982333333333332 # P41
-  0.9166666666666670    0.8342333333333334    0.3522333333333332 # P42
-  0.8457666666666668    0.8740333333333336    0.1724333333333331 # P43
-  0.6944666666666667    0.6072333333333335    0.3742333333333334 # P44
-  0.4972333333333333    0.0422666666666667    0.8315666666666667 # P45
-  0.5833333333333331    0.1675666666666666    0.6855666666666662 # P46
-  0.5124333333333333    0.2073666666666668    0.5057666666666666 # P47
-  0.3611333333333333    0.9405666666666668    0.7075666666666665 # P48
-  0.3756000000000000    0.2116999999999999    0.8350999999999998 # P49
-  0.5009000000000001    0.2509000000000001    0.9810999999999998 # P50
-  0.5407000000000005    0.3616000000000001    0.1609000000000000 # P51
-  0.2739000000000000    0.2461000000000001    0.9591000000000001 # P52
-  0.0422666666666669    0.5450333333333334    0.1684333333333329 # P53
-  0.1675666666666668    0.5842333333333334    0.3144333333333333 # P54
-  0.2073666666666669    0.6949333333333334    0.4942333333333335 # P55
-  0.9405666666666668    0.5794333333333334    0.2924333333333331 # P56
-  0.7089333333333332    0.8783666666666667    0.5017666666666669 # P57
-  0.8342333333333337    0.9175666666666669    0.6477666666666667 # P58
-  0.8740333333333336    0.0282666666666667    0.8275666666666667 # P59
-  0.6072333333333335    0.9127666666666667    0.6257666666666666 # P60
-  0.6244000000000001    0.7883000000000001    0.1649000000000001 # P61
-  0.4991000000000000    0.7491000000000002    0.0189000000000002 # P62
-  0.4592999999999999    0.6384000000000001    0.8391000000000001 # P63
-  0.7261000000000001    0.7539000000000001    0.0408999999999995 # P64
-  0.2910666666666672    0.1216333333333334    0.4982333333333332 # P65
-  0.1657666666666669    0.0824333333333332    0.3522333333333332 # P66
-  0.1259666666666666    0.9717333333333332    0.1724333333333331 # P67
-  0.3927666666666665    0.0872333333333333    0.3742333333333334 # P68
-  0.9577333333333334    0.4549666666666667    0.8315666666666667 # P69
-  0.8324333333333332    0.4157666666666666    0.6855666666666662 # P70
-  0.7926333333333334    0.3050666666666667    0.5057666666666666 # P71
-  0.0594333333333332    0.4205666666666667    0.7075666666666665 # P72
-  0.7475000000000001    0.1200000000000001    0.7388000000000001 # O1
-  0.8670000000000000    0.2231000000000001    0.8212999999999999 # O2
-  0.7405999999999999    0.1974999999999999    0.8831999999999999 # O3
-  0.7869000000000004    0.1130000000000001    0.9335999999999999 # O4
-  0.7369000000000001    0.3091000000000001    0.9396999999999998 # O5
-  0.8173000000000001    0.2732000000000001    0.0426999999999999 # O6
-  0.6798000000000000    0.1947000000000000    0.0470999999999998 # O7
-  0.6646000000000000    0.1277000000000001    0.2142000000000001 # O8
-  0.6676999999999998    0.2487000000000000    0.2239999999999999 # O9
-  0.5591999999999999    0.1363000000000001    0.1366999999999997 # O10
-  0.7723999999999999    0.0227000000000000    0.0746000000000003 # O11
-  0.6767000000000003    0.9880000000000003    0.9257000000000000 # O12
-  0.4141666666666669    0.4533333333333335    0.0721333333333331 # O13
-  0.5336666666666667    0.5564333333333334    0.1546333333333333 # O14
-  0.4072666666666668    0.5308333333333333    0.2165333333333333 # O15
-  0.4535666666666668    0.4463333333333331    0.2669333333333334 # O16
-  0.4035666666666670    0.6424333333333335    0.2730333333333332 # O17
-  0.4839666666666669    0.6065333333333334    0.3760333333333335 # O18
-  0.3464666666666668    0.5280333333333334    0.3804333333333333 # O19
-  0.3312666666666671    0.4610333333333336    0.5475333333333332 # O20
-  0.3343666666666668    0.5820333333333336    0.5573333333333333 # O21
-  0.2258666666666668    0.4696333333333335    0.4700333333333331 # O22
-  0.4390666666666670    0.3560333333333334    0.4079333333333334 # O23
-  0.3433666666666666    0.3213333333333332    0.2590333333333334 # O24
-  0.0808333333333338    0.7866666666666668    0.4054666666666666 # O25
-  0.2003333333333337    0.8897666666666668    0.4879666666666669 # O26
-  0.0739333333333339    0.8641666666666670    0.5498666666666667 # O27
-  0.1202333333333338    0.7796666666666670    0.6002666666666668 # O28
-  0.0702333333333340    0.9757666666666670    0.6063666666666667 # O29
-  0.1506333333333338    0.9398666666666669    0.7093666666666666 # O30
-  0.0131333333333334    0.8613666666666668    0.7137666666666663 # O31
-  0.9979333333333336    0.7943666666666669    0.8808666666666666 # O32
-  0.0010333333333333    0.9153666666666667    0.8906666666666665 # O33
-  0.8925333333333334    0.8029666666666667    0.8033666666666668 # O34
-  0.1057333333333336    0.6893666666666667    0.7412666666666664 # O35
-  0.0100333333333334    0.6546666666666670    0.5923666666666664 # O36
-  0.2525000000000005    0.8800000000000003    0.2612000000000004 # O37
-  0.1330000000000002    0.7769000000000000    0.1787000000000002 # O38
-  0.2593999999999999    0.8025000000000002    0.1168000000000002 # O39
-  0.2130999999999998    0.8870000000000000    0.0663999999999997 # O40
-  0.2631000000000004    0.6909000000000003    0.0602999999999998 # O41
-  0.1827000000000001    0.7268000000000000    0.9573000000000000 # O42
-  0.3202000000000000    0.8052999999999999    0.9528999999999999 # O43
-  0.3353999999999999    0.8723000000000000    0.7857999999999999 # O44
-  0.3323000000000001    0.7513000000000002    0.7759999999999997 # O45
-  0.4408000000000002    0.8637000000000000    0.8633000000000003 # O46
-  0.2276000000000002    0.9773000000000002    0.9254000000000003 # O47
-  0.3233000000000000    0.0120000000000001    0.0743000000000001 # O48
-  0.9191666666666665    0.2133333333333332    0.5945333333333334 # O49
-  0.7996666666666666    0.1102333333333333    0.5120333333333332 # O50
-  0.9260666666666666    0.1358333333333334    0.4501333333333332 # O51
-  0.8797666666666665    0.2203333333333332    0.3997333333333333 # O52
-  0.9297666666666666    0.0242333333333332    0.3936333333333333 # O53
-  0.8493666666666665    0.0601333333333333    0.2906333333333331 # O54
-  0.9868666666666669    0.1386333333333333    0.2862333333333337 # O55
-  0.0020666666666667    0.2056333333333333    0.1191333333333334 # O56
-  0.9989666666666669    0.0846333333333334    0.1093333333333336 # O57
-  0.1074666666666667    0.1970333333333333    0.1966333333333338 # O58
-  0.8942666666666668    0.3106333333333334    0.2587333333333332 # O59
-  0.9899666666666666    0.3453333333333335    0.4076333333333332 # O60
-  0.5858333333333333    0.5466666666666669    0.9278666666666664 # O61
-  0.4663333333333333    0.4435666666666667    0.8453666666666667 # O62
-  0.5927333333333336    0.4691666666666668    0.7834666666666668 # O63
-  0.5464333333333335    0.5536666666666669    0.7330666666666668 # O64
-  0.5964333333333334    0.3575666666666666    0.7269666666666669 # O65
-  0.5160333333333337    0.3934666666666666    0.6239666666666667 # O66
-  0.6535333333333333    0.4719666666666667    0.6195666666666667 # O67
-  0.6687333333333334    0.5389666666666669    0.4524666666666665 # O68
-  0.6656333333333334    0.4179666666666668    0.4426666666666666 # O69
-  0.7741333333333333    0.5303666666666667    0.5299666666666665 # O70
-  0.5609333333333334    0.6439666666666667    0.5920666666666666 # O71
-  0.6566333333333334    0.6786666666666668    0.7409666666666667 # O72
-  0.8799999999999999    0.6274999999999998    0.7387999999999997 # O73
-  0.7769000000000001    0.6439000000000001    0.8212999999999999 # O74
-  0.8024999999999999    0.5431000000000001    0.8831999999999999 # O75
-  0.8870000000000000    0.6739000000000002    0.9335999999999999 # O76
-  0.6909000000000002    0.4278000000000001    0.9396999999999998 # O77
-  0.7267999999999998    0.5441000000000000    0.0426999999999999 # O78
-  0.8052999999999999    0.4851000000000001    0.0470999999999998 # O79
-  0.8723000000000001    0.5369000000000000    0.2142000000000001 # O80
-  0.7513000000000002    0.4190000000000000    0.2239999999999999 # O81
-  0.8637000000000000    0.4228999999999999    0.1366999999999997 # O82
-  0.9773000000000002    0.7496999999999999    0.0745999999999999 # O83
-  0.0120000000000004    0.6887000000000000    0.9256999999999995 # O84
-  0.5466666666666666    0.9608333333333331    0.0721333333333335 # O85
-  0.4435666666666667    0.9772333333333335    0.1546333333333333 # O86
-  0.4691666666666667    0.8764333333333334    0.2165333333333333 # O87
-  0.5536666666666668    0.0072333333333333    0.2669333333333334 # O88
-  0.3575666666666665    0.7611333333333333    0.2730333333333328 # O89
-  0.3934666666666667    0.8774333333333333    0.3760333333333335 # O90
-  0.4719666666666666    0.8184333333333335    0.3804333333333333 # O91
-  0.5389666666666667    0.8702333333333334    0.5475333333333332 # O92
-  0.4179666666666668    0.7523333333333334    0.5573333333333333 # O93
-  0.5303666666666668    0.7562333333333334    0.4700333333333331 # O94
-  0.6439666666666666    0.0830333333333332    0.4079333333333334 # O95
-  0.6786666666666666    0.0220333333333333    0.2590333333333329 # O96
-  0.2133333333333336    0.2941666666666668    0.4054666666666666 # O97
-  0.1102333333333338    0.3105666666666667    0.4879666666666669 # O98
-  0.1358333333333335    0.2097666666666667    0.5498666666666667 # O99
-  0.2203333333333335    0.3405666666666666    0.6002666666666668 # O100
-  0.0242333333333336    0.0944666666666667    0.6063666666666667 # O101
-  0.0601333333333333    0.2107666666666667    0.7093666666666666 # O102
-  0.1386333333333333    0.1517666666666667    0.7137666666666663 # O103
-  0.2056333333333337    0.2035666666666666    0.8808666666666666 # O104
-  0.0846333333333336    0.0856666666666667    0.8906666666666665 # O105
-  0.1970333333333336    0.0895666666666668    0.8033666666666668 # O106
-  0.3106333333333335    0.4163666666666666    0.7412666666666664 # O107
-  0.3453333333333336    0.3553666666666667    0.5923666666666664 # O108
-  0.1199999999999999    0.3724999999999999    0.2611999999999999 # O109
-  0.2231000000000000    0.3561000000000000    0.1787000000000002 # O110
-  0.1974999999999999    0.4569000000000000    0.1168000000000002 # O111
-  0.1129999999999999    0.3261000000000000    0.0664000000000002 # O112
-  0.3090999999999999    0.5722000000000000    0.0602999999999998 # O113
-  0.2732000000000003    0.4559000000000001    0.9572999999999996 # O114
-  0.1947000000000002    0.5149000000000000    0.9528999999999999 # O115
-  0.1277000000000000    0.4631000000000001    0.7857999999999999 # O116
-  0.2486999999999999    0.5810000000000000    0.7759999999999997 # O117
-  0.1363000000000001    0.5770999999999997    0.8633000000000000 # O118
-  0.0227000000000000    0.2503000000000001    0.9254000000000003 # O119
-  0.9879999999999999    0.3113000000000000    0.0743000000000001 # O120
-  0.7866666666666668    0.7058333333333333    0.5945333333333334 # O121
-  0.8897666666666668    0.6894333333333332    0.5120333333333332 # O122
-  0.8641666666666670    0.7902333333333335    0.4501333333333332 # O123
-  0.7796666666666667    0.6594333333333333    0.3997333333333333 # O124
-  0.9757666666666669    0.9055333333333333    0.3936333333333333 # O125
-  0.9398666666666671    0.7892333333333335    0.2906333333333331 # O126
-  0.8613666666666669    0.8482333333333334    0.2862333333333333 # O127
-  0.7943666666666666    0.7964333333333333    0.1191333333333330 # O128
-  0.9153666666666664    0.9143333333333333    0.1093333333333331 # O129
-  0.8029666666666668    0.9104333333333336    0.1966333333333334 # O130
-  0.6893666666666667    0.5836333333333336    0.2587333333333332 # O131
-  0.6546666666666667    0.6446333333333334    0.4076333333333332 # O132
-  0.4533333333333334    0.0391666666666668    0.9278666666666664 # O133
-  0.5564333333333333    0.0227666666666666    0.8453666666666672 # O134
-  0.5308333333333330    0.1235666666666666    0.7834666666666668 # O135
-  0.4463333333333334    0.9927666666666666    0.7330666666666668 # O136
-  0.6424333333333336    0.2388666666666667    0.7269666666666669 # O137
-  0.6065333333333334    0.1225666666666667    0.6239666666666667 # O138
-  0.5280333333333334    0.1815666666666667    0.6195666666666667 # O139
-  0.4610333333333331    0.1297666666666667    0.4524666666666665 # O140
-  0.5820333333333335    0.2476666666666666    0.4426666666666666 # O141
-  0.4696333333333336    0.2437666666666665    0.5299666666666665 # O142
-  0.3560333333333334    0.9169666666666668    0.5920666666666666 # O143
-  0.3213333333333335    0.9779666666666668    0.7409666666666667 # O144
-  0.3725000000000002    0.2525000000000001    0.7388000000000001 # O145
-  0.3561000000000000    0.1329999999999999    0.8212999999999999 # O146
-  0.4569000000000003    0.2594000000000001    0.8831999999999999 # O147
-  0.3260999999999999    0.2130999999999999    0.9335999999999999 # O148
-  0.5722000000000000    0.2630999999999999    0.9396999999999998 # O149
-  0.4559000000000000    0.1827000000000000    0.0426999999999999 # O150
-  0.5148999999999999    0.3202000000000000    0.0470999999999998 # O151
-  0.4631000000000002    0.3354000000000000    0.2142000000000001 # O152
-  0.5810000000000007    0.3323000000000001    0.2239999999999999 # O153
-  0.5770999999999999    0.4408000000000001    0.1366999999999993 # O154
-  0.2503000000000004    0.2276000000000002    0.0746000000000003 # O155
-  0.3113000000000002    0.3233000000000001    0.9257000000000000 # O156
-  0.0391666666666667    0.5858333333333331    0.0721333333333331 # O157
-  0.0227666666666666    0.4663333333333332    0.1546333333333333 # O158
-  0.1235666666666666    0.5927333333333334    0.2165333333333329 # O159
-  0.9927666666666666    0.5464333333333332    0.2669333333333329 # O160
-  0.2388666666666668    0.5964333333333335    0.2730333333333332 # O161
-  0.1225666666666668    0.5160333333333332    0.3760333333333335 # O162
-  0.1815666666666668    0.6535333333333333    0.3804333333333333 # O163
-  0.1297666666666669    0.6687333333333336    0.5475333333333335 # O164
-  0.2476666666666668    0.6656333333333334    0.5573333333333333 # O165
-  0.2437666666666667    0.7741333333333335    0.4700333333333331 # O166
-  0.9169666666666666    0.5609333333333333    0.4079333333333334 # O167
-  0.9779666666666669    0.6566333333333335    0.2590333333333334 # O168
-  0.7058333333333334    0.9191666666666668    0.4054666666666666 # O169
-  0.6894333333333333    0.7996666666666669    0.4879666666666669 # O170
-  0.7902333333333333    0.9260666666666665    0.5498666666666667 # O171
-  0.6594333333333333    0.8797666666666666    0.6002666666666668 # O172
-  0.9055333333333333    0.9297666666666665    0.6063666666666667 # O173
-  0.7892333333333335    0.8493666666666667    0.7093666666666666 # O174
-  0.8482333333333334    0.9868666666666667    0.7137666666666663 # O175
-  0.7964333333333333    0.0020666666666666    0.8808666666666666 # O176
-  0.9143333333333336    0.9989666666666671    0.8906666666666665 # O177
-  0.9104333333333331    0.1074666666666667    0.8033666666666668 # O178
-  0.5836333333333336    0.8942666666666669    0.7412666666666673 # O179
-  0.6446333333333336    0.9899666666666668    0.5923666666666664 # O180
-  0.6274999999999999    0.7474999999999997    0.2611999999999999 # O181
-  0.6439000000000000    0.8670000000000001    0.1787000000000002 # O182
-  0.5431000000000000    0.7405999999999999    0.1168000000000006 # O183
-  0.6739000000000002    0.7869000000000002    0.0663999999999997 # O184
-  0.4278000000000000    0.7369000000000001    0.0602999999999998 # O185
-  0.5441000000000001    0.8173000000000001    0.9573000000000006 # O186
-  0.4850999999999999    0.6798000000000002    0.9528999999999999 # O187
-  0.5368999999999999    0.6646000000000002    0.7857999999999999 # O188
-  0.4189999999999999    0.6677000000000001    0.7759999999999997 # O189
-  0.4228999999999999    0.5592000000000000    0.8633000000000000 # O190
-  0.7497000000000000    0.7723999999999999    0.9254000000000003 # O191
-  0.6886999999999999    0.6767000000000000    0.0742999999999997 # O192
-  0.2941666666666665    0.0808333333333330    0.5945333333333334 # O193
-  0.3105666666666669    0.2003333333333331    0.5120333333333332 # O194
-  0.2097666666666669    0.0739333333333333    0.4501333333333332 # O195
-  0.3405666666666672    0.1202333333333335    0.3997333333333333 # O196
-  0.0944666666666671    0.0702333333333334    0.3936333333333333 # O197
-  0.2107666666666669    0.1506333333333334    0.2906333333333331 # O198
-  0.1517666666666668    0.0131333333333331    0.2862333333333333 # O199
-  0.2035666666666668    0.9979333333333333    0.1191333333333330 # O200
-  0.0856666666666665    0.0010333333333333    0.1093333333333331 # O201
-  0.0895666666666670    0.8925333333333336    0.1966333333333334 # O202
-  0.4163666666666665    0.1057333333333332    0.2587333333333332 # O203
-  0.3553666666666669    0.0100333333333332    0.4076333333333332 # O204
-  0.9608333333333332    0.4141666666666669    0.9278666666666664 # O205
-  0.9772333333333336    0.5336666666666668    0.8453666666666667 # O206
-  0.8764333333333335    0.4072666666666667    0.7834666666666668 # O207
-  0.0072333333333336    0.4535666666666668    0.7330666666666668 # O208
-  0.7611333333333333    0.4035666666666668    0.7269666666666669 # O209
-  0.8774333333333333    0.4839666666666668    0.6239666666666667 # O210
-  0.8184333333333333    0.3464666666666667    0.6195666666666667 # O211
-  0.8702333333333333    0.3312666666666668    0.4524666666666665 # O212
-  0.7523333333333335    0.3343666666666666    0.4426666666666666 # O213
-  0.7562333333333333    0.2258666666666666    0.5299666666666665 # O214
-  0.0830333333333335    0.4390666666666668    0.5920666666666666 # O215
-  0.0220333333333333    0.3433666666666667    0.7409666666666667 # O216
diff --git a/test/functional/python/data/trigonal/POSCAR-149 b/test/functional/python/data/trigonal/POSCAR-149
deleted file mode 100644
index 3f656927b..000000000
--- a/test/functional/python/data/trigonal/POSCAR-149
+++ /dev/null
@@ -1,16 +0,0 @@
-POSCAR generated by cell class
-1.0
-  5.0219976369392230    0.0000000000000000    0.0000000000000000
- -2.5109988184696101    4.3491775313347878    0.0000000000000000
-  0.0000000000000000    0.0000000000000000    6.3759969998256700
- 1 1 1 6
-Direct
-  0.0000000000000000    0.0000000000000000    0.0000000000000000 # 11
-  0.6666666666666666    0.3333333333333333    0.5000000000000000 # 21
-  0.3333333333333333    0.6666666666666666    0.5000000000000000 # 31
-  0.6340000000000000    0.0090000000000000    0.3670000000000000 # 41
-  0.9910000000000000    0.6250000000000000    0.3670000000000000 # 42
-  0.3750000000000000    0.3660000000000000    0.3670000000000000 # 43
-  0.9910000000000000    0.3660000000000000    0.6330000000000000 # 44
-  0.3750000000000000    0.0090000000000000    0.6330000000000000 # 45
-  0.6340000000000000    0.6250000000000000    0.6330000000000000 # 46
diff --git a/test/functional/python/data/trigonal/POSCAR-149-2 b/test/functional/python/data/trigonal/POSCAR-149-2
deleted file mode 100644
index de6f64190..000000000
--- a/test/functional/python/data/trigonal/POSCAR-149-2
+++ /dev/null
@@ -1,24 +0,0 @@
-POSCAR generated by cell class
-1.0
-  7.1509966351557939    0.0000000000000000    0.0000000000000000
- -3.5754983175778952    6.1929447484219589    0.0000000000000000
-  0.0000000000000000    0.0000000000000000    8.1757961529445904
- 1 3 1 6 6
-Direct
-  0.0000000000000000    0.0000000000000000    0.0000000000000000 # 11
-  0.5087500000000000    0.0175000000000000    0.5000000000000000 # 21
-  0.9824999999999999    0.4912500000000000    0.5000000000000000 # 22
-  0.5087500000000000    0.4912500000000000    0.5000000000000000 # 23
-  0.3333333333333333    0.6666666666666666    0.0000000000000000 # 31
-  0.7431000000000000    0.0004000000000000    0.8260000000000000 # 41
-  0.9995999999999999    0.7427000000000000    0.8260000000000000 # 42
-  0.2573000000000000    0.2569000000000000    0.8260000000000000 # 43
-  0.9995999999999999    0.2569000000000000    0.1740000000000000 # 44
-  0.2573000000000000    0.0004000000000000    0.1740000000000000 # 45
-  0.7431000000000000    0.7427000000000000    0.1740000000000000 # 46
-  0.6608000000000002    0.0089000000000000    0.7101000000000000 # 51
-  0.9911000000000000    0.6519000000000000    0.7101000000000000 # 52
-  0.3481000000000001    0.3392000000000000    0.7101000000000000 # 53
-  0.9911000000000000    0.3392000000000000    0.2899000000000000 # 54
-  0.3481000000000001    0.0089000000000000    0.2899000000000000 # 55
-  0.6608000000000002    0.6519000000000000    0.2899000000000000 # 56
diff --git a/test/functional/python/data/trigonal/POSCAR-150 b/test/functional/python/data/trigonal/POSCAR-150
deleted file mode 100644
index 147a4a2c3..000000000
--- a/test/functional/python/data/trigonal/POSCAR-150
+++ /dev/null
@@ -1,34 +0,0 @@
-POSCAR generated by cell class
-1.0
-  9.0699957321861380    0.0000000000000000    0.0000000000000000
- -4.5349978660930672    7.8548467162896358    0.0000000000000000
-  0.0000000000000000    0.0000000000000000    4.9839976548198104
- 6 3 18
-Direct
-  0.6230000000000000    0.0000000000000000    0.0000000000000000 # 11
-  0.2855000000000000    0.0000000000000000    0.5000000000000000 # 12
-  0.0000000000000000    0.6230000000000000    0.0000000000000000 # 13
-  0.0000000000000000    0.2855000000000000    0.5000000000000000 # 14
-  0.3770000000000000    0.3770000000000000    0.0000000000000000 # 15
-  0.7145000000000000    0.7145000000000000    0.5000000000000000 # 16
-  0.0000000000000000    0.0000000000000000    0.0000000000000000 # 21
-  0.3333333333333333    0.6666666666666666    0.4987000000000000 # 22
-  0.6666666666666666    0.3333333333333333    0.5013000000000000 # 23
-  0.0877000000000000    0.8804999999999999    0.7731000000000000 # 31
-  0.4606000000000000    0.5950000000000000    0.7417000000000000 # 32
-  0.2194000000000000    0.7575000000000000    0.2789000000000000 # 33
-  0.1195000000000000    0.2072000000000000    0.7731000000000000 # 34
-  0.4050000000000001    0.8656000000000001    0.7417000000000000 # 35
-  0.2425000000000000    0.4619000000000000    0.2789000000000000 # 36
-  0.7927999999999999    0.9123000000000000    0.7731000000000000 # 37
-  0.1344000000000000    0.5394000000000000    0.7417000000000000 # 38
-  0.5381000000000000    0.7806000000000000    0.2789000000000000 # 39
-  0.2072000000000000    0.1195000000000000    0.2269000000000000 # 310
-  0.8656000000000001    0.4050000000000001    0.2583000000000000 # 311
-  0.4619000000000000    0.2425000000000000    0.7211000000000000 # 312
-  0.9123000000000000    0.7927999999999999    0.2269000000000000 # 313
-  0.5394000000000000    0.1344000000000000    0.2583000000000000 # 314
-  0.7806000000000000    0.5381000000000000    0.7211000000000000 # 315
-  0.8804999999999999    0.0877000000000000    0.2269000000000000 # 316
-  0.5950000000000000    0.4606000000000000    0.2583000000000000 # 317
-  0.7575000000000000    0.2194000000000000    0.7211000000000000 # 318
diff --git a/test/functional/python/data/trigonal/POSCAR-150-2 b/test/functional/python/data/trigonal/POSCAR-150-2
deleted file mode 100644
index 9191697b9..000000000
--- a/test/functional/python/data/trigonal/POSCAR-150-2
+++ /dev/null
@@ -1,34 +0,0 @@
-POSCAR generated by cell class
-1.0
-  8.6379959354601787    0.0000000000000000    0.0000000000000000
- -4.3189979677300876    7.4807239178952418    0.0000000000000000
-  0.0000000000000000    0.0000000000000000    4.7379977705730898
- 3 3 3 18
-Direct
-  0.0000000000000000    0.0000000000000000    0.0000000000000000 # 11
-  0.3333333333333333    0.6666666666666666    0.5019000000000000 # 12
-  0.6666666666666666    0.3333333333333333    0.4981000000000000 # 13
-  0.6342000000000000    0.0000000000000000    0.0000000000000000 # 21
-  0.0000000000000000    0.6342000000000000    0.0000000000000000 # 22
-  0.3658000000000000    0.3658000000000000    0.0000000000000000 # 23
-  0.3330000000000001    0.0000000000000000    0.5000000000000000 # 31
-  0.0000000000000000    0.3330000000000001    0.5000000000000000 # 32
-  0.6670000000000001    0.6670000000000001    0.5000000000000000 # 33
-  0.0984000000000000    0.8887000000000002    0.7800000000000000 # 41
-  0.4565000000000000    0.5803000000000001    0.7280000000000000 # 42
-  0.2228000000000000    0.7671000000000000    0.2820000000000000 # 43
-  0.1113000000000000    0.2097000000000000    0.7800000000000000 # 44
-  0.4197000000000001    0.8762000000000000    0.7280000000000000 # 45
-  0.2329000000000000    0.4557000000000000    0.2820000000000000 # 46
-  0.7903000000000000    0.9016000000000000    0.7800000000000000 # 47
-  0.1238000000000000    0.5435000000000000    0.7280000000000000 # 48
-  0.5443000000000000    0.7772000000000000    0.2820000000000000 # 49
-  0.2097000000000000    0.1113000000000000    0.2200000000000000 # 410
-  0.8762000000000000    0.4197000000000001    0.2720000000000001 # 411
-  0.4557000000000000    0.2329000000000000    0.7180000000000000 # 412
-  0.9016000000000000    0.7903000000000000    0.2200000000000000 # 413
-  0.5435000000000000    0.1238000000000000    0.2720000000000001 # 414
-  0.7772000000000000    0.5443000000000000    0.7180000000000000 # 415
-  0.8887000000000002    0.0984000000000000    0.2200000000000000 # 416
-  0.5803000000000001    0.4565000000000000    0.2720000000000001 # 417
-  0.7671000000000000    0.2228000000000000    0.7180000000000000 # 418
diff --git a/test/functional/python/data/trigonal/POSCAR-151 b/test/functional/python/data/trigonal/POSCAR-151
deleted file mode 100644
index efd92f130..000000000
--- a/test/functional/python/data/trigonal/POSCAR-151
+++ /dev/null
@@ -1,31 +0,0 @@
-POSCAR generated by cell class
-1.0
-  5.9599971955710433    0.0000000000000000    0.0000000000000000
- -2.9799985977855203    5.1615089778485350    0.0000000000000000
-  0.0000000000000000    0.0000000000000000   17.1999919066815288
- 6 18
-Direct
-  0.2220000000000000    0.4440000000000000    0.1666666666666667 # 11
-  0.5560000000000002    0.1120000000000000    0.1666666666666667 # 12
-  0.5560000000000002    0.7780000000000000    0.5000000000000000 # 13
-  0.8880000000000000    0.4440000000000000    0.5000000000000000 # 14
-  0.2220000000000000    0.7780000000000000    0.8333333333333334 # 15
-  0.5560000000000002    0.4440000000000000    0.8333333333333334 # 16
-  0.2220000000000000    0.4440000000000000    0.4167000000000000 # 21
-  0.5560000000000002    0.1110000000000000    0.4167000000000000 # 22
-  0.8890000000000000    0.7780000000000000    0.4167000000000000 # 23
-  0.5560000000000002    0.7780000000000000    0.7500333333333333 # 24
-  0.8890000000000000    0.4450000000000000    0.7500333333333333 # 25
-  0.2220000000000000    0.1110000000000000    0.7500333333333333 # 26
-  0.2220000000000000    0.7780000000000000    0.0833666666666667 # 27
-  0.5550000000000002    0.4440000000000000    0.0833666666666667 # 28
-  0.8890000000000000    0.1110000000000000    0.0833666666666667 # 29
-  0.5560000000000002    0.7780000000000000    0.2499666666666667 # 210
-  0.8890000000000000    0.4440000000000000    0.2499666666666667 # 211
-  0.2220000000000000    0.1110000000000000    0.2499666666666667 # 212
-  0.2220000000000000    0.4440000000000000    0.9166333333333334 # 213
-  0.5550000000000002    0.1110000000000000    0.9166333333333334 # 214
-  0.8890000000000000    0.7780000000000000    0.9166333333333334 # 215
-  0.2220000000000000    0.7780000000000000    0.5833000000000002 # 216
-  0.5560000000000002    0.4450000000000000    0.5833000000000002 # 217
-  0.8890000000000000    0.1110000000000000    0.5833000000000002 # 218
diff --git a/test/functional/python/data/trigonal/POSCAR-151-2 b/test/functional/python/data/trigonal/POSCAR-151-2
deleted file mode 100644
index ddfaafff2..000000000
--- a/test/functional/python/data/trigonal/POSCAR-151-2
+++ /dev/null
@@ -1,43 +0,0 @@
-POSCAR generated by cell class
-1.0
-  5.0339976312927215    0.0000000000000000    0.0000000000000000
- -2.5169988156463594    4.3595698312901874    0.0000000000000000
-  0.0000000000000000    0.0000000000000000   14.1409933460688197
- 3 15 18
-Direct
-  0.1111000000000000    0.8889000000000000    0.3333333333333333 # 11
-  0.1111000000000000    0.2222000000000000    0.6666666666666666 # 12
-  0.7778000000000002    0.8889000000000000    0.0000000000000000 # 13
-  0.4444000000000001    0.5556000000000000    0.3333333333333333 # 21
-  0.7778000000000002    0.2222000000000000    0.3333333333333333 # 22
-  0.1111000000000000    0.8889000000000000    0.8333333333333334 # 23
-  0.4444000000000001    0.5556000000000000    0.8333333333333334 # 24
-  0.7778000000000002    0.2222000000000000    0.8333333333333334 # 25
-  0.4444000000000001    0.8888000000000001    0.6666666666666666 # 26
-  0.7778000000000002    0.5556000000000000    0.6666666666666666 # 27
-  0.1111000000000000    0.2222000000000000    0.1666666666666667 # 28
-  0.4444000000000001    0.8888000000000001    0.1666666666666667 # 29
-  0.7778000000000002    0.5556000000000000    0.1666666666666667 # 210
-  0.1112000000000000    0.5556000000000000    0.0000000000000000 # 211
-  0.4444000000000001    0.2222000000000000    0.0000000000000000 # 212
-  0.7778000000000002    0.8889000000000000    0.5000000000000000 # 213
-  0.1112000000000000    0.5556000000000000    0.5000000000000000 # 214
-  0.4444000000000001    0.2222000000000000    0.5000000000000000 # 215
-  0.1111000000000000    0.8889000000000000    0.5833000000000002 # 31
-  0.4444000000000001    0.5556000000000000    0.5833000000000002 # 32
-  0.7778000000000002    0.2222000000000000    0.5833000000000002 # 33
-  0.1111000000000000    0.2222000000000000    0.9166333333333334 # 34
-  0.4444000000000001    0.8888000000000001    0.9166333333333334 # 35
-  0.7778000000000002    0.5556000000000000    0.9166333333333334 # 36
-  0.7778000000000002    0.8889000000000000    0.2499666666666667 # 37
-  0.1112000000000000    0.5556000000000000    0.2499666666666667 # 38
-  0.4444000000000001    0.2222000000000000    0.2499666666666667 # 39
-  0.1111000000000000    0.8889000000000000    0.0833666666666666 # 310
-  0.4444000000000001    0.5556000000000000    0.0833666666666666 # 311
-  0.7778000000000002    0.2222000000000000    0.0833666666666666 # 312
-  0.7778000000000002    0.8889000000000000    0.7500333333333333 # 313
-  0.1112000000000000    0.5556000000000000    0.7500333333333333 # 314
-  0.4444000000000001    0.2222000000000000    0.7500333333333333 # 315
-  0.1111000000000000    0.2222000000000000    0.4167000000000000 # 316
-  0.4444000000000001    0.8888000000000001    0.4167000000000000 # 317
-  0.7778000000000002    0.5556000000000000    0.4167000000000000 # 318
diff --git a/test/functional/python/data/trigonal/POSCAR-152 b/test/functional/python/data/trigonal/POSCAR-152
deleted file mode 100644
index d895ffdc7..000000000
--- a/test/functional/python/data/trigonal/POSCAR-152
+++ /dev/null
@@ -1,118 +0,0 @@
-POSCAR generated by cell class
-1.0
-  9.2039956691335405    0.0000000000000000    0.0000000000000000
- -4.6019978345667685    7.9708940657915992    0.0000000000000000
-  0.0000000000000000    0.0000000000000000   24.8179883220943189
- 15 48 48
-Direct
-  0.1295000000000000    0.0000000000000000    0.3333333333333333 # 11
-  0.4750000000000000    0.1442000000000000    0.3637000000000000 # 12
-  0.4032000000000000    0.1588000000000000    0.2574000000000000 # 13
-  0.0000000000000000    0.1295000000000000    0.6666666666666666 # 14
-  0.8558000000000000    0.3308000000000000    0.6970333333333334 # 15
-  0.8411999999999999    0.2444000000000000    0.5907333333333333 # 16
-  0.8705000000000002    0.8705000000000002    0.0000000000000000 # 17
-  0.6692000000000000    0.5250000000000000    0.0303666666666667 # 18
-  0.7556000000000002    0.5968000000000000    0.9240666666666666 # 19
-  0.3308000000000000    0.8558000000000000    0.3029666666666667 # 110
-  0.2444000000000000    0.8411999999999999    0.4092666666666667 # 111
-  0.5250000000000000    0.6692000000000000    0.9696333333333333 # 112
-  0.5968000000000000    0.7556000000000002    0.0759333333333334 # 113
-  0.1442000000000000    0.4750000000000000    0.6363000000000002 # 114
-  0.1588000000000000    0.4032000000000000    0.7426000000000001 # 115
-  0.9429999999999999    0.8940000000000000    0.3833000000000000 # 21
-  0.4868000000000000    0.1911000000000000    0.4388000000000000 # 22
-  0.6919000000000000    0.1551000000000000    0.3651000000000000 # 23
-  0.2838000000000000    0.0960000000000000    0.1927000000000000 # 24
-  0.4174000000000000    0.3713000000000001    0.2462000000000000 # 25
-  0.6031000000000000    0.2034000000000000    0.2301000000000000 # 26
-  0.5758000000000000    0.3703000000000001    0.3487000000000000 # 27
-  0.2178000000000000    0.1968000000000000    0.3769000000000000 # 28
-  0.1060000000000000    0.0490000000000000    0.7166333333333333 # 29
-  0.8089000000000000    0.2957000000000000    0.7721333333333333 # 210
-  0.8449000000000000    0.5368000000000002    0.6984333333333334 # 211
-  0.9040000000000000    0.1878000000000000    0.5260333333333334 # 212
-  0.6287000000000000    0.0461000000000000    0.5795333333333333 # 213
-  0.7966000000000000    0.3997000000000000    0.5634333333333333 # 214
-  0.6297000000000000    0.2055000000000000    0.6820333333333334 # 215
-  0.8032000000000000    0.0210000000000000    0.7102333333333334 # 216
-  0.9510000000000000    0.0569999999999999    0.0499666666666667 # 217
-  0.7043000000000001    0.5132000000000000    0.1054666666666666 # 218
-  0.4632000000000000    0.3081000000000000    0.0317666666666667 # 219
-  0.8122000000000001    0.7161999999999999    0.8593666666666666 # 220
-  0.9539000000000000    0.5826000000000000    0.9128666666666668 # 221
-  0.6002999999999999    0.3969000000000000    0.8967666666666668 # 222
-  0.7945000000000000    0.4242000000000001    0.0153666666666668 # 223
-  0.9790000000000000    0.7822000000000000    0.0435666666666668 # 224
-  0.0490000000000000    0.1060000000000000    0.2833666666666667 # 225
-  0.2957000000000000    0.8089000000000000    0.2278666666666667 # 226
-  0.5368000000000002    0.8449000000000000    0.3015666666666667 # 227
-  0.1878000000000000    0.9040000000000000    0.4739666666666668 # 228
-  0.0461000000000000    0.6287000000000000    0.4204666666666667 # 229
-  0.3997000000000000    0.7966000000000000    0.4365666666666667 # 230
-  0.2055000000000000    0.6297000000000000    0.3179666666666667 # 231
-  0.0210000000000000    0.8032000000000000    0.2897666666666666 # 232
-  0.0569999999999999    0.9510000000000000    0.9500333333333334 # 233
-  0.5132000000000000    0.7043000000000001    0.8945333333333334 # 234
-  0.3081000000000000    0.4632000000000000    0.9682333333333332 # 235
-  0.7161999999999999    0.8122000000000001    0.1406333333333334 # 236
-  0.5826000000000000    0.9539000000000000    0.0871333333333333 # 237
-  0.3969000000000000    0.6002999999999999    0.1032333333333333 # 238
-  0.4242000000000001    0.7945000000000000    0.9846333333333334 # 239
-  0.7822000000000000    0.9790000000000000    0.9564333333333334 # 240
-  0.8940000000000000    0.9429999999999999    0.6167000000000000 # 241
-  0.1911000000000000    0.4868000000000000    0.5612000000000000 # 242
-  0.1551000000000000    0.6919000000000000    0.6349000000000000 # 243
-  0.0960000000000000    0.2838000000000000    0.8073000000000000 # 244
-  0.3713000000000001    0.4174000000000000    0.7538000000000000 # 245
-  0.2034000000000000    0.6031000000000000    0.7699000000000000 # 246
-  0.3703000000000001    0.5758000000000000    0.6513000000000000 # 247
-  0.1968000000000000    0.2178000000000000    0.6231000000000000 # 248
-  0.8390000000000000    0.8420000000000000    0.4127000000000000 # 31
-  0.5134000000000000    0.2243000000000000    0.4833000000000000 # 32
-  0.8118000000000000    0.1551000000000000    0.3649000000000000 # 33
-  0.2136000000000000    0.0527000000000000    0.1501000000000000 # 34
-  0.4447000000000000    0.5061000000000000    0.2436000000000000 # 35
-  0.7389000000000000    0.2386000000000000    0.2132000000000000 # 36
-  0.6451000000000000    0.5191000000000000    0.3466000000000001 # 37
-  0.2423000000000000    0.3188000000000000    0.4018000000000000 # 38
-  0.1580000000000001    0.9970000000000000    0.7460333333333334 # 39
-  0.7757000000000002    0.2891000000000001    0.8166333333333334 # 310
-  0.8449000000000000    0.6567000000000000    0.6982333333333334 # 311
-  0.9473000000000000    0.1609000000000000    0.4834333333333334 # 312
-  0.4939000000000000    0.9386000000000000    0.5769333333333334 # 313
-  0.7614000000000000    0.5003000000000000    0.5465333333333334 # 314
-  0.4809000000000000    0.1260000000000000    0.6799333333333334 # 315
-  0.6812000000000000    0.9235000000000000    0.7351333333333334 # 316
-  0.0029999999999999    0.1610000000000000    0.0793666666666666 # 317
-  0.7109000000000000    0.4866000000000000    0.1499666666666666 # 318
-  0.3433000000000000    0.1882000000000000    0.0315666666666667 # 319
-  0.8391000000000000    0.7864000000000000    0.8167666666666668 # 320
-  0.0613999999999999    0.5553000000000000    0.9102666666666666 # 321
-  0.4997000000000000    0.2611000000000000    0.8798666666666666 # 322
-  0.8740000000000000    0.3549000000000000    0.0132666666666668 # 323
-  0.0765000000000000    0.7577000000000002    0.0684666666666667 # 324
-  0.9970000000000000    0.1580000000000001    0.2539666666666667 # 325
-  0.2891000000000001    0.7757000000000002    0.1833666666666667 # 326
-  0.6567000000000000    0.8449000000000000    0.3017666666666667 # 327
-  0.1609000000000000    0.9473000000000000    0.5165666666666666 # 328
-  0.9386000000000000    0.4939000000000000    0.4230666666666666 # 329
-  0.5003000000000000    0.7614000000000000    0.4534666666666668 # 330
-  0.1260000000000000    0.4809000000000000    0.3200666666666666 # 331
-  0.9235000000000000    0.6812000000000000    0.2648666666666667 # 332
-  0.1610000000000000    0.0029999999999999    0.9206333333333334 # 333
-  0.4866000000000000    0.7109000000000000    0.8500333333333334 # 334
-  0.1882000000000000    0.3433000000000000    0.9684333333333334 # 335
-  0.7864000000000000    0.8391000000000000    0.1832333333333334 # 336
-  0.5553000000000000    0.0613999999999999    0.0897333333333332 # 337
-  0.2611000000000000    0.4997000000000000    0.1201333333333334 # 338
-  0.3549000000000000    0.8740000000000000    0.9867333333333334 # 339
-  0.7577000000000002    0.0765000000000000    0.9315333333333334 # 340
-  0.8420000000000000    0.8390000000000000    0.5873000000000002 # 341
-  0.2243000000000000    0.5134000000000000    0.5167000000000002 # 342
-  0.1551000000000000    0.8118000000000000    0.6351000000000000 # 343
-  0.0527000000000000    0.2136000000000000    0.8499000000000000 # 344
-  0.5061000000000000    0.4447000000000000    0.7564000000000000 # 345
-  0.2386000000000000    0.7389000000000000    0.7868000000000002 # 346
-  0.5191000000000000    0.6451000000000000    0.6534000000000000 # 347
-  0.3188000000000000    0.2423000000000000    0.5982000000000002 # 348
diff --git a/test/functional/python/data/trigonal/POSCAR-152-2 b/test/functional/python/data/trigonal/POSCAR-152-2
deleted file mode 100644
index 34fe44cb0..000000000
--- a/test/functional/python/data/trigonal/POSCAR-152-2
+++ /dev/null
@@ -1,25 +0,0 @@
-POSCAR generated by cell class
-1.0
-  5.0359976303516376    0.0000000000000000    0.0000000000000000
- -2.5179988151758175    4.3613018812827535    0.0000000000000000
-  0.0000000000000000    0.0000000000000000   11.2549947040523701
- 3 3 12
-Direct
-  0.4583000000000000    0.0000000000000000    0.3333333333333333 # 11
-  0.0000000000000000    0.4583000000000000    0.6666666666666666 # 12
-  0.5417000000000000    0.5417000000000000    0.0000000000000000 # 13
-  0.4577000000000000    0.0000000000000000    0.8333333333333334 # 21
-  0.0000000000000000    0.4577000000000000    0.1666666666666667 # 22
-  0.5423000000000000    0.5423000000000000    0.5000000000000000 # 23
-  0.4190000000000000    0.3180000000000000    0.3963000000000000 # 31
-  0.4130000000000000    0.2640000000000000    0.8749000000000000 # 32
-  0.6820000000000002    0.1010000000000000    0.7296333333333334 # 33
-  0.7360000000000000    0.1490000000000000    0.2082333333333333 # 34
-  0.8990000000000000    0.5810000000000000    0.0629666666666667 # 35
-  0.8510000000000000    0.5870000000000000    0.5415666666666668 # 36
-  0.1010000000000000    0.6820000000000002    0.2703666666666667 # 37
-  0.1490000000000000    0.7360000000000000    0.7917666666666666 # 38
-  0.5810000000000000    0.8990000000000000    0.9370333333333334 # 39
-  0.5870000000000000    0.8510000000000000    0.4584333333333334 # 310
-  0.3180000000000000    0.4190000000000000    0.6037000000000000 # 311
-  0.2640000000000000    0.4130000000000000    0.1251000000000000 # 312
diff --git a/test/functional/python/data/trigonal/POSCAR-153 b/test/functional/python/data/trigonal/POSCAR-153
deleted file mode 100644
index 2c386cd3f..000000000
--- a/test/functional/python/data/trigonal/POSCAR-153
+++ /dev/null
@@ -1,31 +0,0 @@
-POSCAR generated by cell class
-1.0
-  6.0199971673385386    0.0000000000000000    0.0000000000000000
- -3.0099985836692680    5.2134704776255347    0.0000000000000000
-  0.0000000000000000    0.0000000000000000   17.2999918596273687
- 6 18
-Direct
-  0.2222000000000000    0.1111000000000000    0.0000000000000000 # 11
-  0.8889000000000000    0.4444500000000000    0.0000000000000000 # 12
-  0.8889000000000000    0.1111000000000000    0.6666666666666666 # 13
-  0.5555500000000000    0.4444500000000000    0.6666666666666666 # 14
-  0.8889000000000000    0.7778000000000002    0.3333333333333333 # 15
-  0.5555500000000000    0.1111000000000000    0.3333333333333333 # 16
-  0.8889000000000000    0.1111000000000000    0.0731000000000000 # 21
-  0.5556000000000000    0.4444000000000001    0.0731000000000000 # 22
-  0.2222000000000000    0.7778000000000002    0.0731000000000000 # 23
-  0.8889000000000000    0.7778000000000002    0.7397666666666668 # 24
-  0.5556000000000000    0.1112000000000000    0.7397666666666668 # 25
-  0.2222000000000000    0.4444000000000001    0.7397666666666668 # 26
-  0.2222000000000000    0.1111000000000000    0.4064333333333334 # 27
-  0.8888000000000001    0.4444000000000001    0.4064333333333334 # 28
-  0.5556000000000000    0.7778000000000002    0.4064333333333334 # 29
-  0.8889000000000000    0.1111000000000000    0.2602333333333333 # 210
-  0.5556000000000000    0.4444000000000001    0.2602333333333333 # 211
-  0.2222000000000000    0.7778000000000002    0.2602333333333333 # 212
-  0.2222000000000000    0.1111000000000000    0.5935666666666668 # 213
-  0.8888000000000001    0.4444000000000001    0.5935666666666668 # 214
-  0.5556000000000000    0.7778000000000002    0.5935666666666668 # 215
-  0.8889000000000000    0.7778000000000002    0.9268999999999999 # 216
-  0.5556000000000000    0.1112000000000000    0.9268999999999999 # 217
-  0.2222000000000000    0.4444000000000001    0.9268999999999999 # 218
diff --git a/test/functional/python/data/trigonal/POSCAR-154 b/test/functional/python/data/trigonal/POSCAR-154
deleted file mode 100644
index fa8ae0777..000000000
--- a/test/functional/python/data/trigonal/POSCAR-154
+++ /dev/null
@@ -1,16 +0,0 @@
-POSCAR generated by cell class
-1.0
-  4.9133976880400603    0.0000000000000000    0.0000000000000000
- -2.4566988440200292    4.2551272167384209    0.0000000000000000
-  0.0000000000000000    0.0000000000000000    5.4051974566276204
- 3 6
-Direct
-  0.4698000000000000    0.0000000000000000    0.6666666666666666 # 11
-  0.0000000000000000    0.4698000000000000    0.3333333333333333 # 12
-  0.5302000000000000    0.5302000000000000    0.0000000000000000 # 13
-  0.4141000000000001    0.2681000000000000    0.7855000000000000 # 21
-  0.7319000000000000    0.1460000000000000    0.4521666666666668 # 22
-  0.8540000000000000    0.5859000000000000    0.1188333333333333 # 23
-  0.1460000000000000    0.7319000000000000    0.5478333333333334 # 24
-  0.5859000000000000    0.8540000000000000    0.8811666666666668 # 25
-  0.2681000000000000    0.4141000000000001    0.2145000000000000 # 26
diff --git a/test/functional/python/data/trigonal/POSCAR-154-2 b/test/functional/python/data/trigonal/POSCAR-154-2
deleted file mode 100644
index c3a900f2d..000000000
--- a/test/functional/python/data/trigonal/POSCAR-154-2
+++ /dev/null
@@ -1,55 +0,0 @@
-POSCAR generated by cell class
-1.0
- 13.0399938641353010    0.0000000000000000    0.0000000000000000
- -6.5199969320676479   11.2929659515343772    0.0000000000000000
-  0.0000000000000000    0.0000000000000000    8.3999960474491306
- 6 24 9 9
-Direct
-  0.6336000000000002    0.5520000000000002    0.0639000000000000 # 11
-  0.4480000000000000    0.0816000000000000    0.7305666666666668 # 12
-  0.9184000000000000    0.3664000000000000    0.3972333333333334 # 13
-  0.0816000000000000    0.4480000000000000    0.2694333333333334 # 14
-  0.3664000000000000    0.9184000000000000    0.6027666666666668 # 15
-  0.5520000000000002    0.6336000000000002    0.9360999999999999 # 16
-  0.7402000000000000    0.6837000000000000    0.2682000000000000 # 21
-  0.4940000000000000    0.4384000000000000    0.2642000000000000 # 22
-  0.5695000000000000    0.3645000000000000    0.9409999999999999 # 23
-  0.8132000000000001    0.6173999999999999    0.9319999999999999 # 24
-  0.3163000000000001    0.0565000000000000    0.9348666666666666 # 25
-  0.5616000000000000    0.0556000000000000    0.9308666666666666 # 26
-  0.6355000000000000    0.2050000000000000    0.6076666666666668 # 27
-  0.3826000000000000    0.1958000000000000    0.5986666666666668 # 28
-  0.9435000000000000    0.2598000000000000    0.6015333333333334 # 29
-  0.9444000000000000    0.5060000000000000    0.5975333333333334 # 210
-  0.7950000000000002    0.4305000000000000    0.2743333333333333 # 211
-  0.8042000000000000    0.1868000000000000    0.2653333333333333 # 212
-  0.0565000000000000    0.3163000000000001    0.0651333333333333 # 213
-  0.0556000000000000    0.5616000000000000    0.0691333333333333 # 214
-  0.2050000000000000    0.6355000000000000    0.3923333333333333 # 215
-  0.1958000000000000    0.3826000000000000    0.4013333333333334 # 216
-  0.2598000000000000    0.9435000000000000    0.3984666666666667 # 217
-  0.5060000000000000    0.9444000000000000    0.4024666666666667 # 218
-  0.4305000000000000    0.7950000000000002    0.7256666666666668 # 219
-  0.1868000000000000    0.8042000000000000    0.7346666666666668 # 220
-  0.6837000000000000    0.7402000000000000    0.7318000000000000 # 221
-  0.4384000000000000    0.4940000000000000    0.7358000000000000 # 222
-  0.3645000000000000    0.5695000000000000    0.0590000000000000 # 223
-  0.6173999999999999    0.8132000000000001    0.0680000000000000 # 224
-  0.4830000000000000    0.6730000000000002    0.4160000000000000 # 31
-  0.2990000000000000    0.2990000000000000    0.0000000000000000 # 32
-  0.3270000000000000    0.8100000000000002    0.0826666666666667 # 33
-  0.7010000000000000    0.0000000000000000    0.6666666666666666 # 34
-  0.1900000000000000    0.5170000000000000    0.7493333333333334 # 35
-  0.0000000000000000    0.7010000000000000    0.3333333333333333 # 36
-  0.8100000000000002    0.3270000000000000    0.9173333333333333 # 37
-  0.5170000000000000    0.1900000000000000    0.2506666666666667 # 38
-  0.6730000000000002    0.4830000000000000    0.5840000000000000 # 39
-  0.1800000000000000    0.2310000000000001    0.7250000000000000 # 41
-  0.0000000000000000    0.0530000000000000    0.8333333333333334 # 42
-  0.7690000000000000    0.9490000000000000    0.3916666666666667 # 43
-  0.9470000000000000    0.9470000000000000    0.5000000000000000 # 44
-  0.0510000000000000    0.8200000000000000    0.0583333333333333 # 45
-  0.0530000000000000    0.0000000000000000    0.1666666666666667 # 46
-  0.9490000000000000    0.7690000000000000    0.6083333333333334 # 47
-  0.8200000000000000    0.0510000000000000    0.9416666666666665 # 48
-  0.2310000000000001    0.1800000000000000    0.2750000000000000 # 49
diff --git a/test/functional/python/data/trigonal/POSCAR-154-3 b/test/functional/python/data/trigonal/POSCAR-154-3
deleted file mode 100644
index 48a7959c5..000000000
--- a/test/functional/python/data/trigonal/POSCAR-154-3
+++ /dev/null
@@ -1,26 +0,0 @@
-POSCAR generated by cell class
-   1.00000000000000
-     3.5185386123395598   -2.0314292149883366    0.0000000000000000
-     0.0000000000000000    4.0628584299766732    0.0000000000000000
-     0.0000000000000000    0.0000000000000000    4.6155767045048108
-   3   6
-Direct
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-  0.0000000000000000  0.4647039739275505  0.3333333333333357
-  0.5352960260724497  0.5352960260724497  0.0000000000000000
-  0.3926740737001666  0.2848805436603805  0.7634020028802487
-  0.7151194563396196  0.1077935300397861  0.4300686695469201
-  0.8922064699602136  0.6073259262998333  0.0967353362135845
-  0.1077935300397861  0.7151194563396196  0.5699313304530798
-  0.6073259262998333  0.8922064699602136  0.9032646637864155
-  0.2848805436603805  0.3926740737001666  0.2365979971197512
-
-  0.00000000E+00  0.00000000E+00  0.00000000E+00
-  0.00000000E+00  0.00000000E+00  0.00000000E+00
-  0.00000000E+00  0.00000000E+00  0.00000000E+00
-  0.00000000E+00  0.00000000E+00  0.00000000E+00
-  0.00000000E+00  0.00000000E+00  0.00000000E+00
-  0.00000000E+00  0.00000000E+00  0.00000000E+00
-  0.00000000E+00  0.00000000E+00  0.00000000E+00
-  0.00000000E+00  0.00000000E+00  0.00000000E+00
-  0.00000000E+00  0.00000000E+00  0.00000000E+00
diff --git a/test/functional/python/data/trigonal/POSCAR-155 b/test/functional/python/data/trigonal/POSCAR-155
deleted file mode 100644
index f56e99b78..000000000
--- a/test/functional/python/data/trigonal/POSCAR-155
+++ /dev/null
@@ -1,67 +0,0 @@
-$cell vectors
-1.0
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- -4.6707978021934924    8.0900591052801811    0.0000000000000000
-  0.0000000000000000    0.0000000000000000    7.3054965624570940
- 3 9 12 36
-Direct
-  0.0000000000000000    0.0000000000000000    0.0000000000000000 # Nd1
-  0.6666666666666667    0.3333333333333331    0.3333333333333334 # Nd2
-  0.3333333333333333    0.6666666666666669    0.6666666666666667 # Nd3
-  0.5574000000000003    0.0000000000000000    0.0000000000000000 # Al1
-  0.2240666666666665    0.3333333333333331    0.3333333333333334 # Al2
-  0.8907333333333336    0.6666666666666669    0.6666666666666667 # Al3
- -0.0000000000000001    0.5573999999999999    0.0000000000000000 # Al4
-  0.6666666666666671    0.8907333333333337    0.3333333333333334 # Al5
-  0.3333333333333333    0.2240666666666668    0.6666666666666667 # Al6
-  0.4426000000000003    0.4426000000000000    0.0000000000000000 # Al7
-  0.1092666666666665    0.7759333333333331    0.3333333333333334 # Al8
-  0.7759333333333337    0.1092666666666669    0.6666666666666667 # Al9
-  0.0000000000000000    0.0000000000000000    0.4999999999999997 # B1
-  0.4360000000000002    0.0000000000000000    0.4999999999999997 # B2
-  0.6666666666666667    0.3333333333333331    0.8333333333333331 # B3
-  0.1026666666666663    0.3333333333333331    0.8333333333333331 # B4
-  0.3333333333333333    0.6666666666666669    0.1666666666666663 # B5
-  0.7693333333333334    0.6666666666666669    0.1666666666666663 # B6
- -0.0000000000000001    0.4359999999999998    0.4999999999999997 # B7
-  0.6666666666666670    0.7693333333333334    0.8333333333333331 # B8
-  0.3333333333333333    0.1026666666666666    0.1666666666666663 # B9
-  0.5639999999999999    0.5640000000000003    0.4999999999999997 # B10
-  0.2306666666666666    0.8973333333333333    0.8333333333333331 # B11
-  0.8973333333333335    0.2306666666666665    0.1666666666666663 # B12
-  0.8510000000000002    0.0000000000000000    0.4999999999999997 # O1
-  0.5889999999999997    0.0000000000000000    0.4999999999999997 # O2
-  0.4469000000000000    0.1481000000000001    0.5252000000000000 # O3
-  0.5176666666666669    0.3333333333333331    0.8333333333333331 # O4
-  0.2556666666666665    0.3333333333333331    0.8333333333333331 # O5
-  0.1135666666666667    0.4814333333333333    0.8585333333333334 # O6
-  0.1843333333333328    0.6666666666666669    0.1666666666666663 # O7
-  0.9223333333333330    0.6666666666666669    0.1666666666666663 # O8
-  0.7802333333333338    0.8147666666666669    0.1918666666666666 # O9
- -0.0000000000000002    0.8509999999999996    0.4999999999999997 # O10
- -0.0000000000000002    0.5889999999999996    0.4999999999999997 # O11
-  0.8519000000000000    0.2988000000000003    0.5252000000000000 # O12
-  0.6666666666666666    0.1843333333333328    0.8333333333333331 # O13
-  0.6666666666666670    0.9223333333333336    0.8333333333333331 # O14
-  0.5185666666666667    0.6321333333333333    0.8585333333333334 # O15
-  0.3333333333333331    0.5176666666666666    0.1666666666666663 # O16
-  0.3333333333333331    0.2556666666666667    0.1666666666666663 # O17
-  0.1852333333333329    0.9654666666666665    0.1918666666666666 # O18
-  0.1490000000000001    0.1490000000000003    0.4999999999999997 # O19
-  0.4110000000000005    0.4110000000000003    0.4999999999999997 # O20
-  0.7011999999999998    0.5531000000000001    0.5252000000000000 # O21
-  0.8156666666666668    0.4823333333333334    0.8333333333333331 # O22
-  0.0776666666666666    0.7443333333333334    0.8333333333333331 # O23
-  0.3678666666666666    0.8864333333333333    0.8585333333333334 # O24
-  0.4823333333333333    0.8156666666666672    0.1666666666666663 # O25
-  0.7443333333333334    0.0776666666666665    0.1666666666666663 # O26
-  0.0345333333333333    0.2197666666666664    0.1918666666666666 # O27
-  0.2987999999999997    0.8518999999999998    0.4748000000000002 # O28
-  0.9654666666666669    0.1852333333333336    0.8081333333333334 # O29
-  0.6321333333333330    0.5185666666666666    0.1414666666666668 # O30
-  0.5531000000000001    0.7012000000000002    0.4748000000000002 # O31
-  0.2197666666666669    0.0345333333333335    0.8081333333333334 # O32
-  0.8864333333333331    0.3678666666666666    0.1414666666666668 # O33
-  0.1481000000000000    0.4468999999999998    0.4748000000000002 # O34
-  0.8147666666666664    0.7802333333333336    0.8081333333333334 # O35
-  0.4814333333333332    0.1135666666666667    0.1414666666666668 # O36
diff --git a/test/functional/python/data/trigonal/POSCAR-155-2 b/test/functional/python/data/trigonal/POSCAR-155-2
deleted file mode 100644
index 78b963170..000000000
--- a/test/functional/python/data/trigonal/POSCAR-155-2
+++ /dev/null
@@ -1,88 +0,0 @@
-$cell vectors
-1.0
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- -4.5614978536237070    7.9007460410926491    0.0000000000000000
-  0.0000000000000000    0.0000000000000000   16.9829920087891040
- 9 9 63
-Direct
-  0.2601000000000002    0.0000000000000000    0.5000000000000000 # Sn1
-  0.9267666666666667    0.3333333333333334    0.8333333333333331 # Sn2
-  0.5934333333333327    0.6666666666666667    0.1666666666666666 # Sn3
- -0.0000000000000002    0.2601000000000000    0.5000000000000000 # Sn4
-  0.6666666666666667    0.5934333333333333    0.8333333333333331 # Sn5
-  0.3333333333333327    0.9267666666666666    0.1666666666666666 # Sn6
- -0.2601000000000000   -0.2601000000000000    0.5000000000000000 # Sn7
-  0.4065666666666665    0.0732333333333334    0.8333333333333331 # Sn8
-  0.0732333333333330    0.4065666666666667    0.1666666666666666 # Sn9
-  0.0000000000000000    0.0000000000000000    0.0000000000000000 # As1
-  0.0000000000000000    0.0000000000000000    0.2989000000000001 # As2
-  0.6666666666666665    0.3333333333333334    0.3333333333333331 # As3
-  0.6666666666666665    0.3333333333333334    0.6322333333333332 # As4
-  0.3333333333333330    0.6666666666666667    0.6666666666666665 # As5
-  0.3333333333333330    0.6666666666666667    0.9655666666666668 # As6
-  0.0000000000000000    0.0000000000000000    0.7010999999999999 # As7
-  0.6666666666666665    0.3333333333333334    0.0344333333333334 # As8
-  0.3333333333333330    0.6666666666666667    0.3677666666666665 # As9
-  0.0850999999999999    0.1730000000000003    0.0591999999999999 # F1
-  0.1537999999999997    0.1511999999999998    0.2414000000000001 # F2
-  0.0039000000000000    0.1558000000000004    0.3588000000000002 # F3
-  0.1760000000000001    0.1759999999999999    0.5000000000000000 # F4
-  0.7517666666666665    0.5063333333333336    0.3925333333333333 # F5
-  0.8204666666666662    0.4845333333333332    0.5747333333333333 # F6
-  0.6705666666666662    0.4891333333333330    0.6921333333333333 # F7
-  0.8426666666666667    0.5093333333333333    0.8333333333333331 # F8
-  0.4184333333333332    0.8396666666666663    0.7258666666666664 # F9
-  0.4871333333333333    0.8178666666666665    0.9080666666666667 # F10
-  0.3372333333333336    0.8224666666666670    1.0254666666666667 # F11
-  0.5093333333333331    0.8426666666666666    0.1666666666666666 # F12
- -0.1729999999999997   -0.0878999999999998    0.0591999999999999 # F13
- -0.1511999999999998    0.0026000000000002    0.2414000000000001 # F14
- -0.1557999999999999   -0.1519000000000001    0.3588000000000002 # F15
- -0.1759999999999999    0.0000000000000000    0.5000000000000000 # F16
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-  0.5154666666666667    0.3359333333333335    0.5747333333333333 # F18
-  0.5108666666666666    0.1814333333333332    0.6921333333333333 # F19
-  0.4906666666666666    0.3333333333333334    0.8333333333333331 # F20
-  0.1603333333333333    0.5787666666666669    0.7258666666666664 # F21
-  0.1821333333333331    0.6692666666666669    0.9080666666666667 # F22
-  0.1775333333333330    0.5147666666666666    1.0254666666666667 # F23
-  0.1573333333333331    0.6666666666666667    0.1666666666666666 # F24
-  0.0879000000000001   -0.0850999999999999    0.0591999999999999 # F25
- -0.0025999999999999   -0.1538000000000000    0.2414000000000001 # F26
-  0.1519000000000000   -0.0039000000000003    0.3588000000000002 # F27
-  0.0000000000000004   -0.1759999999999999    0.5000000000000000 # F28
-  0.7545666666666666    0.2482333333333334    0.3925333333333333 # F29
-  0.6640666666666666    0.1795333333333334    0.5747333333333333 # F30
-  0.8185666666666666    0.3294333333333331    0.6921333333333333 # F31
-  0.6666666666666670    0.1573333333333334    0.8333333333333331 # F32
-  0.4212333333333331    0.5815666666666669    0.7258666666666664 # F33
-  0.3307333333333331    0.5128666666666667    0.9080666666666667 # F34
-  0.4852333333333333    0.6627666666666672    1.0254666666666667 # F35
-  0.3333333333333334    0.4906666666666668    0.1666666666666666 # F36
- -0.0879000000000002   -0.1730000000000003   -0.0591999999999999 # F37
-  0.0026000000000001   -0.1511999999999998    0.7586000000000001 # F38
- -0.1519000000000002   -0.1558000000000004    0.6411999999999999 # F39
-  0.5787666666666667    0.1603333333333337    0.2741333333333332 # F40
-  0.6692666666666666    0.1821333333333335    0.0919333333333333 # F41
-  0.5147666666666667    0.1775333333333337   -0.0254666666666667 # F42
-  0.2454333333333331    0.4936666666666670    0.6074666666666667 # F43
-  0.3359333333333331    0.5154666666666670    0.4252666666666668 # F44
-  0.1814333333333332    0.5108666666666670    0.3078666666666668 # F45
- -0.0851000000000001    0.0878999999999998   -0.0591999999999999 # F46
- -0.1538000000000000   -0.0026000000000002    0.7586000000000001 # F47
- -0.0039000000000000    0.1519000000000001    0.6411999999999999 # F48
-  0.5815666666666665    0.4212333333333331    0.2741333333333332 # F49
-  0.5128666666666665    0.3307333333333332    0.0919333333333333 # F50
-  0.6627666666666665    0.4852333333333335   -0.0254666666666667 # F51
-  0.2482333333333329    0.7545666666666664    0.6074666666666667 # F52
-  0.1795333333333330    0.6640666666666666    0.4252666666666668 # F53
-  0.3294333333333329    0.8185666666666668    0.3078666666666668 # F54
-  0.1729999999999999    0.0850999999999999   -0.0591999999999999 # F55
-  0.1511999999999999    0.1538000000000000    0.7586000000000001 # F56
-  0.1558000000000002    0.0039000000000003    0.6411999999999999 # F57
-  0.8396666666666665    0.4184333333333333    0.2741333333333332 # F58
-  0.8178666666666664    0.4871333333333333    0.0919333333333333 # F59
-  0.8224666666666668    0.3372333333333337   -0.0254666666666667 # F60
-  0.5063333333333329    0.7517666666666666    0.6074666666666667 # F61
-  0.4845333333333329    0.8204666666666667    0.4252666666666668 # F62
-  0.4891333333333332    0.6705666666666669    0.3078666666666668 # F63
diff --git a/test/functional/python/data/trigonal/POSCAR-156 b/test/functional/python/data/trigonal/POSCAR-156
deleted file mode 100644
index 13f2dd5ea..000000000
--- a/test/functional/python/data/trigonal/POSCAR-156
+++ /dev/null
@@ -1,11 +0,0 @@
-POSCAR generated by cell class
-1.0
-  3.7332982433264039    0.0000000000000000    0.0000000000000000
- -1.8666491216632011    3.2331311186244847    0.0000000000000000
-  0.0000000000000000    0.0000000000000000    6.0979971306362799
- 1 1 2
-Direct
-  0.0000000000000000    0.0000000000000000    0.0000000000000000 # 11
-  0.3333333333333333    0.6666666666666666    0.4126000000000001 # 21
-  0.3333333333333333    0.6666666666666666    0.7760000000000000 # 31
-  0.6666666666666666    0.3333333333333333    0.2542000000000000 # 32
diff --git a/test/functional/python/data/trigonal/POSCAR-156-2 b/test/functional/python/data/trigonal/POSCAR-156-2
deleted file mode 100644
index e4d86947f..000000000
--- a/test/functional/python/data/trigonal/POSCAR-156-2
+++ /dev/null
@@ -1,14 +0,0 @@
-POSCAR generated by cell class
-1.0
-  3.9149981578289608    0.0000000000000000    0.0000000000000000
- -1.9574990789144795    3.3904878604491593    0.0000000000000000
-  0.0000000000000000    0.0000000000000000   12.7249940123559604
- 1 1 1 4
-Direct
-  0.0000000000000000    0.0000000000000000    0.5370000000000000 # 11
-  0.3333333333333333    0.6666666666666666    0.8040000000000002 # 21
-  0.3333333333333333    0.6666666666666666    0.2860000000000000 # 31
-  0.3333333333333333    0.6666666666666666    0.1020000000000000 # 41
-  0.0000000000000000    0.0000000000000000    0.3420000000000001 # 42
-  0.3333333333333333    0.6666666666666666    0.6110000000000000 # 43
-  0.6666666666666666    0.3333333333333333    0.9229999999999999 # 44
diff --git a/test/functional/python/data/trigonal/POSCAR-157 b/test/functional/python/data/trigonal/POSCAR-157
deleted file mode 100644
index a6cab55b6..000000000
--- a/test/functional/python/data/trigonal/POSCAR-157
+++ /dev/null
@@ -1,196 +0,0 @@
-POSCAR generated by cell class
-1.0
- 12.1969942608020201    0.0000000000000000    0.0000000000000000
- -6.0984971304010074   10.5629068796675512    0.0000000000000000
-  0.0000000000000000    0.0000000000000000   19.3589908907818504
- 3 21 63 18 84
-Direct
-  0.0000000000000000    0.0000000000000000    0.0000000000000000 # 11
-  0.6666666666666666    0.3333333333333333    0.0296000000000000 # 12
-  0.3333333333333333    0.6666666666666666    0.0296000000000000 # 13
-  0.0000000000000000    0.0000000000000000    0.2376000000000000 # 21
-  0.6666666666666666    0.3333333333333333    0.2532000000000000 # 22
-  0.0000000000000000    0.0000000000000000    0.7782000000000000 # 23
-  0.6666666666666666    0.3333333333333333    0.7950000000000002 # 24
-  0.0000000000000000    0.0000000000000000    0.5074000000000000 # 25
-  0.6666666666666666    0.3333333333333333    0.5266000000000000 # 26
-  0.6699000000000002    0.0000000000000000    0.6659000000000002 # 27
-  0.6672000000000000    0.0000000000000000    0.9387000000000000 # 28
-  0.3366000000000000    0.0000000000000000    0.3673000000000000 # 29
-  0.3344000000000000    0.0000000000000000    0.0933000000000000 # 210
-  0.0000000000000000    0.6699000000000002    0.6659000000000002 # 211
-  0.0000000000000000    0.6672000000000000    0.9387000000000000 # 212
-  0.0000000000000000    0.3366000000000000    0.3673000000000000 # 213
-  0.0000000000000000    0.3344000000000000    0.0933000000000000 # 214
-  0.3301000000000000    0.3301000000000000    0.6659000000000002 # 215
-  0.3328000000000000    0.3328000000000000    0.9387000000000000 # 216
-  0.6634000000000000    0.6634000000000000    0.3673000000000000 # 217
-  0.6656000000000000    0.6656000000000000    0.0933000000000000 # 218
-  0.3333333333333333    0.6666666666666666    0.2532000000000000 # 219
-  0.3333333333333333    0.6666666666666666    0.7950000000000002 # 220
-  0.3333333333333333    0.6666666666666666    0.5266000000000000 # 221
-  0.5152000000000000    0.0000000000000000    0.5165999999999999 # 31
-  0.1591000000000000    0.3340000000000001    0.5147000000000002 # 32
-  0.8128000000000000    0.0000000000000000    0.3789000000000000 # 33
-  0.4788000000000000    0.3318000000000000    0.3846000000000000 # 34
-  0.1892000000000000    0.0000000000000000    0.9294000000000000 # 35
-  0.8470000000000000    0.3359000000000000    0.9339000000000000 # 36
-  0.1759000000000000    0.0000000000000000    0.6468000000000002 # 37
-  0.8448000000000000    0.3337000000000000    0.6526999999999999 # 38
-  0.8236000000000000    0.0000000000000000    0.0957000000000000 # 39
-  0.4783000000000000    0.3312000000000000    0.1034000000000000 # 310
-  0.4879000000000000    0.0000000000000000    0.7927999999999999 # 311
-  0.1515000000000000    0.3345000000000001    0.7941000000000000 # 312
-  0.5180000000000000    0.0000000000000000    0.2357000000000000 # 313
-  0.1811000000000000    0.3334000000000000    0.2391000000000000 # 314
-  0.0000000000000000    0.5152000000000000    0.5165999999999999 # 315
-  0.6660000000000001    0.8250999999999999    0.5147000000000002 # 316
-  0.0000000000000000    0.8128000000000000    0.3789000000000000 # 317
-  0.6682000000000000    0.1470000000000000    0.3846000000000000 # 318
-  0.0000000000000000    0.1892000000000000    0.9294000000000000 # 319
-  0.6641000000000000    0.5111000000000000    0.9339000000000000 # 320
-  0.0000000000000000    0.1759000000000000    0.6468000000000002 # 321
-  0.6663000000000000    0.5111000000000000    0.6526999999999999 # 322
-  0.0000000000000000    0.8236000000000000    0.0957000000000000 # 323
-  0.6688000000000000    0.1471000000000000    0.1034000000000000 # 324
-  0.0000000000000000    0.4879000000000000    0.7927999999999999 # 325
-  0.6655000000000000    0.8169999999999999    0.7941000000000000 # 326
-  0.0000000000000000    0.5180000000000000    0.2357000000000000 # 327
-  0.6666000000000000    0.8477000000000000    0.2391000000000000 # 328
-  0.4848000000000000    0.4848000000000000    0.5165999999999999 # 329
-  0.1749000000000000    0.8409000000000000    0.5147000000000002 # 330
-  0.1872000000000000    0.1872000000000000    0.3789000000000000 # 331
-  0.8530000000000000    0.5212000000000000    0.3846000000000000 # 332
-  0.8108000000000000    0.8108000000000000    0.9294000000000000 # 333
-  0.4889000000000000    0.1530000000000000    0.9339000000000000 # 334
-  0.8241000000000002    0.8241000000000002    0.6468000000000002 # 335
-  0.4889000000000000    0.1552000000000000    0.6526999999999999 # 336
-  0.1764000000000000    0.1764000000000000    0.0957000000000000 # 337
-  0.8529000000000000    0.5217000000000002    0.1034000000000000 # 338
-  0.5121000000000000    0.5121000000000000    0.7927999999999999 # 339
-  0.1830000000000000    0.8485000000000000    0.7941000000000000 # 340
-  0.4820000000000000    0.4820000000000000    0.2357000000000000 # 341
-  0.1523000000000000    0.8189000000000000    0.2391000000000000 # 342
-  0.3340000000000001    0.1591000000000000    0.5147000000000002 # 343
-  0.3318000000000000    0.4788000000000000    0.3846000000000000 # 344
-  0.3359000000000000    0.8470000000000000    0.9339000000000000 # 345
-  0.3337000000000000    0.8448000000000000    0.6526999999999999 # 346
-  0.3312000000000000    0.4783000000000000    0.1034000000000000 # 347
-  0.3345000000000001    0.1515000000000000    0.7941000000000000 # 348
-  0.3334000000000000    0.1811000000000000    0.2391000000000000 # 349
-  0.8250999999999999    0.6660000000000001    0.5147000000000002 # 350
-  0.1470000000000000    0.6682000000000000    0.3846000000000000 # 351
-  0.5111000000000000    0.6641000000000000    0.9339000000000000 # 352
-  0.5111000000000000    0.6663000000000000    0.6526999999999999 # 353
-  0.1471000000000000    0.6688000000000000    0.1034000000000000 # 354
-  0.8169999999999999    0.6655000000000000    0.7941000000000000 # 355
-  0.8477000000000000    0.6666000000000000    0.2391000000000000 # 356
-  0.8409000000000000    0.1749000000000000    0.5147000000000002 # 357
-  0.5212000000000000    0.8530000000000000    0.3846000000000000 # 358
-  0.1530000000000000    0.4889000000000000    0.9339000000000000 # 359
-  0.1552000000000000    0.4889000000000000    0.6526999999999999 # 360
-  0.5217000000000002    0.8529000000000000    0.1034000000000000 # 361
-  0.8485000000000000    0.1830000000000000    0.7941000000000000 # 362
-  0.8189000000000000    0.1523000000000000    0.2391000000000000 # 363
-  0.6858000000000000    0.0000000000000000    0.4658000000000000 # 41
-  0.3396000000000000    0.0000000000000000    0.8636000000000001 # 42
-  0.3486000000000001    0.0000000000000000    0.5674000000000000 # 43
-  0.6620000000000000    0.0000000000000000    0.3131000000000000 # 44
-  0.6753000000000000    0.0000000000000000    0.1666000000000000 # 45
-  0.3262000000000000    0.0000000000000000    0.7175000000000000 # 46
-  0.0000000000000000    0.6858000000000000    0.4658000000000000 # 47
-  0.0000000000000000    0.3396000000000000    0.8636000000000001 # 48
-  0.0000000000000000    0.3486000000000001    0.5674000000000000 # 49
-  0.0000000000000000    0.6620000000000000    0.3131000000000000 # 410
-  0.0000000000000000    0.6753000000000000    0.1666000000000000 # 411
-  0.0000000000000000    0.3262000000000000    0.7175000000000000 # 412
-  0.3142000000000000    0.3142000000000000    0.4658000000000000 # 413
-  0.6604000000000000    0.6604000000000000    0.8636000000000001 # 414
-  0.6514000000000000    0.6514000000000000    0.5674000000000000 # 415
-  0.3380000000000001    0.3380000000000001    0.3131000000000000 # 416
-  0.3247000000000000    0.3247000000000000    0.1666000000000000 # 417
-  0.6738000000000000    0.6738000000000000    0.7175000000000000 # 418
-  0.0000000000000000    0.0000000000000000    0.1631000000000000 # 51
-  0.8884000000000000    0.0000000000000000    0.2636000000000000 # 52
-  0.6666666666666666    0.3333333333333333    0.3301000000000000 # 53
-  0.6683000000000000    0.2201000000000000    0.2318000000000000 # 54
-  0.0000000000000000    0.0000000000000000    0.7026000000000000 # 55
-  0.1140000000000000    0.0000000000000000    0.8064000000000000 # 56
-  0.6666666666666666    0.3333333333333333    0.8717000000000000 # 57
-  0.5502000000000000    0.2158000000000000    0.7701000000000000 # 58
-  0.0000000000000000    0.0000000000000000    0.4317000000000000 # 59
-  0.1130000000000000    0.0000000000000000    0.5320000000000000 # 510
-  0.6666666666666666    0.3333333333333333    0.6042999999999999 # 511
-  0.6720000000000002    0.2209000000000000    0.5021000000000000 # 512
-  0.6771000000000000    0.0000000000000000    0.7416000000000001 # 513
-  0.5517000000000000    0.0000000000000000    0.6460000000000000 # 514
-  0.7834000000000000    0.1167000000000000    0.6403000000000000 # 515
-  0.6677999999999999    0.0000000000000000    0.0145999999999999 # 516
-  0.5527000000000000    0.0000000000000000    0.9142000000000000 # 517
-  0.7808000000000002    0.1154000000000000    0.9133000000000000 # 518
-  0.3384000000000000    0.0000000000000000    0.2897000000000000 # 519
-  0.4475000000000000    0.0000000000000000    0.3971000000000000 # 520
-  0.3356000000000000    0.1125000000000000    0.3934000000000001 # 521
-  0.3358000000000000    0.0000000000000000    0.0167000000000000 # 522
-  0.4461000000000000    0.0000000000000000    0.1203000000000000 # 523
-  0.3342000000000000    0.1123000000000000    0.1204000000000000 # 524
-  0.0000000000000000    0.8884000000000000    0.2636000000000000 # 525
-  0.7799000000000001    0.4482000000000000    0.2318000000000000 # 526
-  0.0000000000000000    0.1140000000000000    0.8064000000000000 # 527
-  0.7842000000000000    0.3344000000000000    0.7701000000000000 # 528
-  0.0000000000000000    0.1130000000000000    0.5320000000000000 # 529
-  0.7791000000000000    0.4511000000000000    0.5021000000000000 # 530
-  0.0000000000000000    0.6771000000000000    0.7416000000000001 # 531
-  0.0000000000000000    0.5517000000000000    0.6460000000000000 # 532
-  0.8833000000000000    0.6667000000000000    0.6403000000000000 # 533
-  0.0000000000000000    0.6677999999999999    0.0145999999999999 # 534
-  0.0000000000000000    0.5527000000000000    0.9142000000000000 # 535
-  0.8846000000000002    0.6654000000000000    0.9133000000000000 # 536
-  0.0000000000000000    0.3384000000000000    0.2897000000000000 # 537
-  0.0000000000000000    0.4475000000000000    0.3971000000000000 # 538
-  0.8875000000000000    0.2231000000000000    0.3934000000000001 # 539
-  0.0000000000000000    0.3358000000000000    0.0167000000000000 # 540
-  0.0000000000000000    0.4461000000000000    0.1203000000000000 # 541
-  0.8876999999999999    0.2219000000000000    0.1204000000000000 # 542
-  0.1116000000000000    0.1116000000000000    0.2636000000000000 # 543
-  0.5518000000000000    0.3317000000000000    0.2318000000000000 # 544
-  0.8860000000000000    0.8860000000000000    0.8064000000000000 # 545
-  0.6656000000000000    0.4498000000000000    0.7701000000000000 # 546
-  0.8870000000000000    0.8870000000000000    0.5320000000000000 # 547
-  0.5489000000000002    0.3280000000000000    0.5021000000000000 # 548
-  0.3229000000000001    0.3229000000000001    0.7416000000000001 # 549
-  0.4483000000000000    0.4483000000000000    0.6460000000000000 # 550
-  0.3333000000000000    0.2166000000000000    0.6403000000000000 # 551
-  0.3322000000000000    0.3322000000000000    0.0145999999999999 # 552
-  0.4473000000000000    0.4473000000000000    0.9142000000000000 # 553
-  0.3346000000000000    0.2192000000000000    0.9133000000000000 # 554
-  0.6616000000000000    0.6616000000000000    0.2897000000000000 # 555
-  0.5525000000000000    0.5525000000000000    0.3971000000000000 # 556
-  0.7769000000000001    0.6644000000000000    0.3934000000000001 # 557
-  0.6642000000000000    0.6642000000000000    0.0167000000000000 # 558
-  0.5538999999999999    0.5538999999999999    0.1203000000000000 # 559
-  0.7781000000000000    0.6657999999999999    0.1204000000000000 # 560
-  0.3333333333333333    0.6666666666666666    0.3301000000000000 # 561
-  0.2201000000000000    0.6683000000000000    0.2318000000000000 # 562
-  0.3333333333333333    0.6666666666666666    0.8717000000000000 # 563
-  0.2158000000000000    0.5502000000000000    0.7701000000000000 # 564
-  0.3333333333333333    0.6666666666666666    0.6042999999999999 # 565
-  0.2209000000000000    0.6720000000000002    0.5021000000000000 # 566
-  0.1167000000000000    0.7834000000000000    0.6403000000000000 # 567
-  0.1154000000000000    0.7808000000000002    0.9133000000000000 # 568
-  0.1125000000000000    0.3356000000000000    0.3934000000000001 # 569
-  0.1123000000000000    0.3342000000000000    0.1204000000000000 # 570
-  0.4482000000000000    0.7799000000000001    0.2318000000000000 # 571
-  0.3344000000000000    0.7842000000000000    0.7701000000000000 # 572
-  0.4511000000000000    0.7791000000000000    0.5021000000000000 # 573
-  0.6667000000000000    0.8833000000000000    0.6403000000000000 # 574
-  0.6654000000000000    0.8846000000000002    0.9133000000000000 # 575
-  0.2231000000000000    0.8875000000000000    0.3934000000000001 # 576
-  0.2219000000000000    0.8876999999999999    0.1204000000000000 # 577
-  0.3317000000000000    0.5518000000000000    0.2318000000000000 # 578
-  0.4498000000000000    0.6656000000000000    0.7701000000000000 # 579
-  0.3280000000000000    0.5489000000000002    0.5021000000000000 # 580
-  0.2166000000000000    0.3333000000000000    0.6403000000000000 # 581
-  0.2192000000000000    0.3346000000000000    0.9133000000000000 # 582
-  0.6644000000000000    0.7769000000000001    0.3934000000000001 # 583
-  0.6657999999999999    0.7781000000000000    0.1204000000000000 # 584
diff --git a/test/functional/python/data/trigonal/POSCAR-157-2 b/test/functional/python/data/trigonal/POSCAR-157-2
deleted file mode 100644
index 8dbb4097a..000000000
--- a/test/functional/python/data/trigonal/POSCAR-157-2
+++ /dev/null
@@ -1,27 +0,0 @@
-POSCAR generated by cell class
-1.0
-  8.7529958813478768    0.0000000000000000    0.0000000000000000
- -4.3764979406739366    7.5803167924678236    0.0000000000000000
-  0.0000000000000000    0.0000000000000000    3.9659981338313401
- 3 3 12 2
-Direct
-  0.5964000000000002    0.0000000000000000    0.4989000000000000 # 11
-  0.0000000000000000    0.5964000000000002    0.4989000000000000 # 12
-  0.4036000000000000    0.4036000000000000    0.4989000000000000 # 13
-  0.2463000000000000    0.0000000000000000    0.0000000000000000 # 21
-  0.0000000000000000    0.2463000000000000    0.0000000000000000 # 22
-  0.7537000000000001    0.7537000000000001    0.0000000000000000 # 23
-  0.8179000000000000    0.0000000000000000    0.9930000000000000 # 31
-  0.2606000000000000    0.0000000000000000    0.4930000000000000 # 32
-  0.5030000000000000    0.1854000000000000    0.9840000000000000 # 33
-  0.0000000000000000    0.8179000000000000    0.9930000000000000 # 34
-  0.0000000000000000    0.2606000000000000    0.4930000000000000 # 35
-  0.8146000000000000    0.3176000000000000    0.9840000000000000 # 36
-  0.1821000000000000    0.1821000000000000    0.9930000000000000 # 37
-  0.7393999999999999    0.7393999999999999    0.4930000000000000 # 38
-  0.6824000000000000    0.4970000000000000    0.9840000000000000 # 39
-  0.1854000000000000    0.5030000000000000    0.9840000000000000 # 310
-  0.3176000000000000    0.8146000000000000    0.9840000000000000 # 311
-  0.4970000000000000    0.6824000000000000    0.9840000000000000 # 312
-  0.3333333333333333    0.6666666666666666    0.9820000000000000 # 41
-  0.6666666666666666    0.3333333333333333    0.9820000000000000 # 42
diff --git a/test/functional/python/data/trigonal/POSCAR-158 b/test/functional/python/data/trigonal/POSCAR-158
deleted file mode 100644
index 588e5c5a0..000000000
--- a/test/functional/python/data/trigonal/POSCAR-158
+++ /dev/null
@@ -1,15 +0,0 @@
-$cell vectors
-1.0
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- -3.0599985601421777    5.3000729772538655    0.0000000000000000
-  0.0000000000000000    0.0000000000000000    5.6579973376746597
- 2 6
-Direct
-  0.0000000000000000    0.0000000000000000    0.0000000000000000 # Ru1
-  0.0000000000000000    0.0000000000000000    0.4999999999999996 # Ru2
-  0.3180000000000004    0.0270000000000001    0.2369999999999997 # Cl1
-  0.9729999999999999    0.2909999999999996    0.2369999999999997 # Cl2
-  0.7090000000000002    0.6820000000000005    0.2369999999999997 # Cl3
-  0.7089999999999997    0.0270000000000001    0.7370000000000002 # Cl4
-  0.3179999999999997    0.2909999999999996    0.7370000000000002 # Cl5
-  0.9730000000000005    0.6820000000000005    0.7370000000000002 # Cl6
diff --git a/test/functional/python/data/trigonal/POSCAR-158-2 b/test/functional/python/data/trigonal/POSCAR-158-2
deleted file mode 100644
index b598e5fd6..000000000
--- a/test/functional/python/data/trigonal/POSCAR-158-2
+++ /dev/null
@@ -1,91 +0,0 @@
-POSCAR generated by cell class
-1.0
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- -6.4369969711226176   11.1492058021513518    0.0000000000000000
-  0.0000000000000000    0.0000000000000000    9.2389956526645793
- 24 24 36
-Direct
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-  0.2405000000000000    0.5407000000000000    0.4045000000000001 # 12
-  0.6666666666666666    0.3333333333333333    0.1905000000000001 # 13
-  0.6433000000000000    0.4321000000000000    0.9700000000000000 # 14
-  0.0000000000000000    0.0000000000000000    0.7640000000000000 # 15
-  0.1273000000000000    0.0466000000000000    0.9840000000000000 # 16
-  0.4593000000000000    0.6998000000000000    0.4045000000000001 # 17
-  0.5679000000000000    0.2112000000000000    0.9700000000000000 # 18
-  0.9534000000000000    0.0807000000000000    0.9840000000000000 # 19
-  0.3002000000000001    0.7595000000000000    0.4045000000000001 # 110
-  0.7887999999999999    0.3567000000000000    0.9700000000000000 # 111
-  0.9193000000000000    0.8727000000000000    0.9840000000000000 # 112
-  0.3333333333333333    0.6666666666666666    0.1202999999999999 # 113
-  0.3002000000000001    0.5407000000000000    0.9045000000000002 # 114
-  0.6666666666666666    0.3333333333333333    0.6905000000000000 # 115
-  0.7887999999999999    0.4321000000000000    0.4700000000000000 # 116
-  0.0000000000000000    0.0000000000000000    0.2640000000000000 # 117
-  0.9193000000000000    0.0466000000000000    0.4840000000000000 # 118
-  0.2405000000000000    0.6998000000000000    0.9045000000000002 # 119
-  0.6433000000000000    0.2112000000000000    0.4700000000000000 # 120
-  0.1273000000000000    0.0807000000000000    0.4840000000000000 # 121
-  0.4593000000000000    0.7595000000000000    0.9045000000000002 # 122
-  0.5679000000000000    0.3567000000000000    0.4700000000000000 # 123
-  0.9534000000000000    0.8727000000000000    0.4840000000000000 # 124
-  0.3333333333333333    0.6666666666666666    0.4667000000000000 # 21
-  0.2366000000000000    0.4451000000000000    0.2848000000000001 # 22
-  0.6666666666666666    0.3333333333333333    0.0300000000000000 # 23
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-  0.0000000000000000    0.0000000000000000    0.9229999999999999 # 25
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-  0.5627000000000000    0.1133000000000000    0.8510000000000000 # 28
-  0.8466000000000000    0.0615000000000000    0.1000000000000000 # 29
-  0.2085000000000000    0.7634000000000000    0.2848000000000001 # 210
-  0.8867000000000002    0.4494000000000001    0.8510000000000000 # 211
-  0.9385000000000000    0.7851000000000000    0.1000000000000000 # 212
-  0.3333333333333333    0.6666666666666666    0.9667000000000000 # 213
-  0.2085000000000000    0.4451000000000000    0.7847999999999999 # 214
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-  0.9385000000000000    0.1534000000000000    0.6000000000000000 # 218
-  0.2366000000000000    0.7915000000000000    0.7847999999999999 # 219
-  0.5506000000000000    0.1133000000000000    0.3510000000000000 # 220
-  0.2149000000000000    0.0615000000000000    0.6000000000000000 # 221
-  0.5548999999999999    0.7634000000000000    0.7847999999999999 # 222
-  0.5627000000000000    0.4494000000000001    0.3510000000000000 # 223
-  0.8466000000000000    0.7851000000000000    0.6000000000000000 # 224
-  0.1224000000000000    0.4318000000000001    0.2000000000000000 # 31
-  0.1677000000000000    0.3346000000000000    0.3896000000000000 # 32
-  0.6468000000000002    0.5476000000000000    0.7690000000000000 # 33
-  0.5094000000000000    0.5074000000000000    0.9560000000000000 # 34
-  0.2542000000000000    0.0738000000000000    0.1840000000000001 # 35
-  0.3295000000000000    0.2160000000000000    0.0003000000000000 # 36
-  0.5682000000000001    0.6906000000000000    0.2000000000000000 # 37
-  0.6654000000000000    0.8331000000000000    0.3896000000000000 # 38
-  0.4524000000000000    0.0992000000000000    0.7690000000000000 # 39
-  0.4926000000000000    0.0020000000000000    0.9560000000000000 # 310
-  0.9262000000000000    0.1804000000000000    0.1840000000000001 # 311
-  0.7840000000000000    0.1135000000000000    0.0003000000000000 # 312
-  0.3094000000000000    0.8776000000000002    0.2000000000000000 # 313
-  0.1669000000000000    0.8323000000000002    0.3896000000000000 # 314
-  0.9007999999999999    0.3532000000000000    0.7690000000000000 # 315
-  0.9980000000000000    0.4906000000000000    0.9560000000000000 # 316
-  0.8196000000000000    0.7458000000000000    0.1840000000000001 # 317
-  0.8865000000000000    0.6705000000000000    0.0003000000000000 # 318
-  0.3094000000000000    0.4318000000000001    0.7000000000000000 # 319
-  0.1669000000000000    0.3346000000000000    0.8895999999999999 # 320
-  0.9007999999999999    0.5476000000000000    0.2690000000000000 # 321
-  0.9980000000000000    0.5074000000000000    0.4560000000000000 # 322
-  0.8196000000000000    0.0738000000000000    0.6839999999999999 # 323
-  0.8865000000000000    0.2160000000000000    0.5003000000000000 # 324
-  0.1224000000000000    0.6906000000000000    0.7000000000000000 # 325
-  0.1677000000000000    0.8331000000000000    0.8895999999999999 # 326
-  0.6468000000000002    0.0992000000000000    0.2690000000000000 # 327
-  0.5094000000000000    0.0020000000000000    0.4560000000000000 # 328
-  0.2542000000000000    0.1804000000000000    0.6839999999999999 # 329
-  0.3295000000000000    0.1135000000000000    0.5003000000000000 # 330
-  0.5682000000000001    0.8776000000000002    0.7000000000000000 # 331
-  0.6654000000000000    0.8323000000000002    0.8895999999999999 # 332
-  0.4524000000000000    0.3532000000000000    0.2690000000000000 # 333
-  0.4926000000000000    0.4906000000000000    0.4560000000000000 # 334
-  0.9262000000000000    0.7458000000000000    0.6839999999999999 # 335
-  0.7840000000000000    0.6705000000000000    0.5003000000000000 # 336
diff --git a/test/functional/python/data/trigonal/POSCAR-159 b/test/functional/python/data/trigonal/POSCAR-159
deleted file mode 100644
index 94255a1a4..000000000
--- a/test/functional/python/data/trigonal/POSCAR-159
+++ /dev/null
@@ -1,87 +0,0 @@
-POSCAR generated by cell class
-1.0
- 10.1999952004739374    0.0000000000000000    0.0000000000000000
- -5.0999976002369660    8.8334549620897782    0.0000000000000000
-  0.0000000000000000    0.0000000000000000   30.3509857185867098
- 16 64
-Direct
-  0.3585000000000000    0.4308000000000001    0.1052000000000000 # 11
-  0.3333333333333333    0.6666666666666666    0.2213000000000000 # 12
-  0.0447000000000000    0.2705000000000000    0.4167000000000000 # 13
-  0.0000000000000000    0.0000000000000000    0.2944000000000000 # 14
-  0.5692000000000002    0.9277000000000000    0.1052000000000000 # 15
-  0.7295000000000001    0.7742000000000000    0.4167000000000000 # 16
-  0.0723000000000000    0.6415000000000000    0.1052000000000000 # 17
-  0.2258000000000000    0.9552999999999999    0.4167000000000000 # 18
-  0.4308000000000001    0.3585000000000000    0.6052000000000000 # 19
-  0.6666666666666666    0.3333333333333333    0.7213000000000002 # 110
-  0.2705000000000000    0.0447000000000000    0.9167000000000000 # 111
-  0.0000000000000000    0.0000000000000000    0.7944000000000000 # 112
-  0.9277000000000000    0.5692000000000002    0.6052000000000000 # 113
-  0.7742000000000000    0.7295000000000001    0.9167000000000000 # 114
-  0.6415000000000000    0.0723000000000000    0.6052000000000000 # 115
-  0.9552999999999999    0.2258000000000000    0.9167000000000000 # 116
-  0.5734000000000000    0.4821000000000000    0.0584000000000000 # 21
-  0.1797000000000000    0.2416000000000000    0.0589000000000000 # 22
-  0.3796000000000000    0.2650000000000000    0.1526999999999999 # 23
-  0.1296000000000000    0.4292000000000001    0.1606000000000000 # 24
-  0.3879000000000001    0.4999000000000000    0.2617000000000000 # 25
-  0.2519000000000000    0.4172000000000000    0.4621000000000000 # 26
-  0.8580000000000002    0.2885000000000001    0.4579000000000000 # 27
-  0.0925000000000000    0.4558000000000000    0.3633000000000000 # 28
-  0.7980000000000002    0.0328000000000000    0.3600000000000000 # 29
-  0.9910000000000000    0.1884999999999999    0.2531000000000000 # 210
-  0.0000000000000000    0.0000000000000000    0.4696000000000000 # 211
-  0.3333333333333333    0.6666666666666666    0.0500000000000000 # 212
-  0.5179000000000000    0.0913000000000000    0.0584000000000000 # 213
-  0.7584000000000000    0.9380999999999999    0.0589000000000000 # 214
-  0.7350000000000000    0.1146000000000000    0.1526999999999999 # 215
-  0.5708000000000000    0.7004000000000000    0.1606000000000000 # 216
-  0.5001000000000000    0.8880000000000000    0.2617000000000000 # 217
-  0.5828000000000000    0.8347000000000000    0.4621000000000000 # 218
-  0.7115000000000000    0.5695000000000000    0.4579000000000000 # 219
-  0.5442000000000000    0.6367000000000002    0.3633000000000000 # 220
-  0.9671999999999999    0.7652000000000000    0.3600000000000000 # 221
-  0.8115000000000000    0.8025000000000002    0.2531000000000000 # 222
-  0.9087000000000000    0.4266000000000000    0.0584000000000000 # 223
-  0.0619000000000001    0.8203000000000000    0.0589000000000000 # 224
-  0.8854000000000000    0.6204000000000000    0.1526999999999999 # 225
-  0.2996000000000000    0.8704000000000000    0.1606000000000000 # 226
-  0.1120000000000000    0.6121000000000000    0.2617000000000000 # 227
-  0.1653000000000000    0.7481000000000000    0.4621000000000000 # 228
-  0.4305000000000000    0.1419999999999999    0.4579000000000000 # 229
-  0.3633000000000000    0.9075000000000000    0.3633000000000000 # 230
-  0.2348000000000000    0.2020000000000000    0.3600000000000000 # 231
-  0.1974999999999999    0.0089999999999999    0.2531000000000000 # 232
-  0.4821000000000000    0.5734000000000000    0.5584000000000000 # 233
-  0.2416000000000000    0.1797000000000000    0.5589000000000000 # 234
-  0.2650000000000000    0.3796000000000000    0.6527000000000002 # 235
-  0.4292000000000001    0.1296000000000000    0.6606000000000000 # 236
-  0.4999000000000000    0.3879000000000001    0.7617000000000002 # 237
-  0.4172000000000000    0.2519000000000000    0.9621000000000000 # 238
-  0.2885000000000001    0.8580000000000002    0.9579000000000000 # 239
-  0.4558000000000000    0.0925000000000000    0.8633000000000000 # 240
-  0.0328000000000000    0.7980000000000002    0.8600000000000000 # 241
-  0.1884999999999999    0.9910000000000000    0.7531000000000000 # 242
-  0.0000000000000000    0.0000000000000000    0.9696000000000000 # 243
-  0.6666666666666666    0.3333333333333333    0.5500000000000002 # 244
-  0.0913000000000000    0.5179000000000000    0.5584000000000000 # 245
-  0.9380999999999999    0.7584000000000000    0.5589000000000000 # 246
-  0.1146000000000000    0.7350000000000000    0.6527000000000002 # 247
-  0.7004000000000000    0.5708000000000000    0.6606000000000000 # 248
-  0.8880000000000000    0.5001000000000000    0.7617000000000002 # 249
-  0.8347000000000000    0.5828000000000000    0.9621000000000000 # 250
-  0.5695000000000000    0.7115000000000000    0.9579000000000000 # 251
-  0.6367000000000002    0.5442000000000000    0.8633000000000000 # 252
-  0.7652000000000000    0.9671999999999999    0.8600000000000000 # 253
-  0.8025000000000002    0.8115000000000000    0.7531000000000000 # 254
-  0.4266000000000000    0.9087000000000000    0.5584000000000000 # 255
-  0.8203000000000000    0.0619000000000001    0.5589000000000000 # 256
-  0.6204000000000000    0.8854000000000000    0.6527000000000002 # 257
-  0.8704000000000000    0.2996000000000000    0.6606000000000000 # 258
-  0.6121000000000000    0.1120000000000000    0.7617000000000002 # 259
-  0.7481000000000000    0.1653000000000000    0.9621000000000000 # 260
-  0.1419999999999999    0.4305000000000000    0.9579000000000000 # 261
-  0.9075000000000000    0.3633000000000000    0.8633000000000000 # 262
-  0.2020000000000000    0.2348000000000000    0.8600000000000000 # 263
-  0.0089999999999999    0.1974999999999999    0.7531000000000000 # 264
diff --git a/test/functional/python/data/trigonal/POSCAR-159-2 b/test/functional/python/data/trigonal/POSCAR-159-2
deleted file mode 100644
index ced85e4e5..000000000
--- a/test/functional/python/data/trigonal/POSCAR-159-2
+++ /dev/null
@@ -1,43 +0,0 @@
-$cell vectors
-1.0
- 10.5629950296672739    0.0000000000000000    0.0000000000000000
- -5.2814975148336343    9.1478220357406155    0.0000000000000000
-  0.0000000000000000    0.0000000000000000    5.3679974741317729
- 6 6 18 6
-Direct
-  0.5453000000000002    0.6225000000000003    0.0000000000000000 # Ag1
-  0.3775000000000001    0.9228000000000002    0.0000000000000000 # Ag2
-  0.0772000000000004    0.4547000000000001    0.0000000000000000 # Ag3
-  0.6225000000000001    0.5452999999999999    0.4999999999999999 # Ag4
-  0.9228000000000002    0.3775000000000003    0.4999999999999999 # Ag5
-  0.4546999999999998    0.0771999999999997    0.4999999999999999 # Ag6
-  0.7071999999999998    0.2072000000000001    0.9860000000000002 # S1
-  0.7928000000000001    0.5000000000000000    0.9860000000000002 # S2
-  0.4999999999999997    0.2927999999999998    0.9860000000000002 # S3
-  0.2072000000000000    0.7072000000000002    0.4860000000000003 # S4
-  0.5000000000000000    0.7928000000000005    0.4860000000000003 # S5
-  0.2927999999999997    0.5000000000000000    0.4860000000000003 # S6
-  0.7074999999999997    0.1988999999999998    0.2554000000000000 # O1
-  0.7393999999999999    0.1108000000000000    0.8499999999999998 # O2
-  0.8496000000000000    0.7910000000000003    0.4518999999999998 # O3
-  0.8011000000000003    0.5086000000000003    0.2554000000000000 # O4
-  0.8891999999999998    0.6285999999999998    0.8499999999999998 # O5
-  0.2089999999999997    0.0585999999999998    0.4518999999999998 # O6
-  0.4914000000000001    0.2924999999999999    0.2554000000000000 # O7
-  0.3714000000000002    0.2606000000000002    0.8499999999999998 # O8
-  0.9413999999999998    0.1504000000000001    0.4518999999999998 # O9
-  0.1988999999999997    0.7075000000000001    0.7554000000000001 # O10
-  0.1108000000000002    0.7393999999999998    0.3499999999999999 # O11
-  0.7910000000000001    0.8496000000000006    0.9518999999999997 # O12
-  0.5085999999999999    0.8011000000000001    0.7554000000000001 # O13
-  0.6286000000000002    0.8892000000000005    0.3499999999999999 # O14
-  0.0586000000000002    0.2089999999999999    0.9518999999999997 # O15
-  0.2925000000000001    0.4914000000000004    0.7554000000000001 # O16
-  0.2605999999999999    0.3714000000000002    0.3499999999999999 # O17
-  0.1503999999999999    0.9414000000000001    0.9518999999999997 # O18
-  0.5472999999999999    0.1752000000000000    0.8909999999999999 # N1
-  0.8247999999999998    0.3720999999999999    0.8909999999999999 # N2
-  0.6279000000000002    0.4527000000000002    0.8909999999999999 # N3
-  0.1751999999999998    0.5472999999999999    0.3910000000000001 # N4
-  0.3720999999999999    0.8248000000000000    0.3910000000000001 # N5
-  0.4527000000000001    0.6279000000000001    0.3910000000000001 # N6
diff --git a/test/functional/python/data/trigonal/POSCAR-160 b/test/functional/python/data/trigonal/POSCAR-160
deleted file mode 100644
index ed5ac522b..000000000
--- a/test/functional/python/data/trigonal/POSCAR-160
+++ /dev/null
@@ -1,33 +0,0 @@
-$cell vectors
-1.0
-  7.8050963273744252    0.0000000000000000    0.0000000000000000
- -2.5690227480952075    7.3701866190323218    0.0000000000000000
- -2.5690227480952075   -3.6161021794898791    6.4221068059361670
- 10 16
-Direct
-  0.1940000000000002    0.1940000000000002    0.1940000000000003 # Cr1
-  0.0029999999999999    0.0030000000000001    0.7939999999999998 # Cr2
-  0.9979999999999991    0.9979999999999998    0.3399999999999996 # Cr3
-  0.3549999999999998    0.3550000000000002    0.0059999999999999 # Cr4
-  0.7940000000000003    0.0029999999999999    0.0030000000000004 # Cr5
-  0.3399999999999996    0.9979999999999993    0.9979999999999993 # Cr6
-  0.0060000000000002    0.3549999999999999    0.3549999999999998 # Cr7
-  0.0030000000000001    0.7940000000000000    0.0030000000000004 # Cr8
-  0.9979999999999991    0.3400000000000000    0.9979999999999993 # Cr9
-  0.3549999999999997    0.0059999999999999    0.3549999999999998 # Cr10
-  0.6719999999999994    0.6719999999999995    0.6719999999999994 # Al1
-  0.6539999999999994    0.6539999999999996    0.9879999999999993 # Al2
-  0.3489999999999996    0.3490000000000001    0.5819999999999999 # Al3
-  0.7220000000000001    0.7220000000000001    0.3560000000000003 # Al4
-  0.0329999999999998    0.2880000000000002    0.6610000000000000 # Al5
-  0.9879999999999997    0.6539999999999997    0.6539999999999997 # Al6
-  0.5819999999999994    0.3489999999999998    0.3489999999999999 # Al7
-  0.3559999999999994    0.7219999999999994    0.7219999999999994 # Al8
-  0.6609999999999993    0.0329999999999995    0.2879999999999996 # Al9
-  0.6539999999999994    0.9879999999999992    0.6539999999999997 # Al10
-  0.3489999999999994    0.5819999999999997    0.3489999999999999 # Al11
-  0.7219999999999995    0.3559999999999995    0.7219999999999994 # Al12
-  0.2880000000000000    0.6610000000000000    0.0329999999999999 # Al13
-  0.2880000000000001    0.0330000000000003    0.6610000000000000 # Al14
-  0.0329999999999994    0.6609999999999996    0.2879999999999996 # Al15
-  0.6609999999999995    0.2880000000000000    0.0329999999999999 # Al16
diff --git a/test/functional/python/data/trigonal/POSCAR-160-2 b/test/functional/python/data/trigonal/POSCAR-160-2
deleted file mode 100644
index 92c9227dd..000000000
--- a/test/functional/python/data/trigonal/POSCAR-160-2
+++ /dev/null
@@ -1,22 +0,0 @@
-$cell vectors
-1.0
-  5.4869974181373005    0.0000000000000000    0.0000000000000000
- -2.7434987090686476    4.7518791546065291    0.0000000000000000
-  0.0000000000000000    0.0000000000000000    9.1559956917195429
- 3 3 9
-Direct
-  0.0000000000000000    0.0000000000000000    0.0000000000000000 # K1
-  0.6666666666666673    0.3333333333333337    0.3333333333333331 # K2
-  0.3333333333333329    0.6666666666666663    0.6666666666666669 # K3
-  0.0000000000000000    0.0000000000000000    0.4050000000000000 # N1
-  0.6666666666666673    0.3333333333333337    0.7383333333333336 # N2
-  0.3333333333333329    0.6666666666666663    0.0716666666666668 # N3
-  0.1310000000000004   -0.1310000000000001    0.4339999999999999 # O1
-  0.7976666666666676    0.2023333333333336    0.7673333333333336 # O2
-  0.4643333333333338    0.5356666666666674    0.1006666666666668 # O3
-  0.1310000000000000    0.2620000000000003    0.4339999999999999 # O4
-  0.7976666666666667    0.5953333333333329    0.7673333333333336 # O5
-  0.4643333333333329    0.9286666666666666    0.1006666666666668 # O6
- -0.2620000000000005   -0.1310000000000001    0.4339999999999999 # O7
-  0.4046666666666668    0.2023333333333336    0.7673333333333336 # O8
-  0.0713333333333330    0.5356666666666674    0.1006666666666668 # O9
diff --git a/test/functional/python/data/trigonal/POSCAR-161 b/test/functional/python/data/trigonal/POSCAR-161
deleted file mode 100644
index b07f7cb56..000000000
--- a/test/functional/python/data/trigonal/POSCAR-161
+++ /dev/null
@@ -1,277 +0,0 @@
-$cell vectors
-1.0
- 10.4379950884849926    0.0000000000000000    0.0000000000000000
- -5.2189975442424963    9.0395689112052064    0.0000000000000000
-  0.0000000000000000    0.0000000000000000   37.1499825193732036
- 6 54 42 168
-Direct
-  0.0000000000000000    0.0000000000000000    1.0000000000000000 # Mn1
-  0.6666666666666670    0.3333333333333331    0.3333333333333334 # Mn2
-  0.3333333333333339    0.6666666666666669    0.6666666666666669 # Mn3
-  1.0000000000000004    0.0000000000000000    0.5000000000000000 # Mn4
-  0.6666666666666670    0.3333333333333331    0.8333333333333333 # Mn5
-  0.3333333333333334    0.6666666666666669    0.1666666666666667 # Mn6
-  0.2954000000000001    0.1584999999999998    0.6720999999999999 # Ca1
-  0.2813000000000004    0.1464000000000001    0.5657000000000001 # Ca2
-  0.3874000000000004    0.1798000000000000    0.7677999999999998 # Ca3
-  0.9620666666666668    0.4918333333333335    0.0054333333333335 # Ca4
-  0.9479666666666670    0.4797333333333332    0.8990333333333335 # Ca5
-  0.0540666666666669    0.5131333333333331    0.1011333333333333 # Ca6
-  0.6287333333333335    0.8251666666666667    0.3387666666666667 # Ca7
-  0.6146333333333338    0.8130666666666669    0.2323666666666666 # Ca8
-  0.7207333333333338    0.8464666666666668    0.4344666666666667 # Ca9
-  0.8415000000000001    0.1369000000000001    0.6720999999999999 # Ca10
-  0.8536000000000002    0.1348999999999999    0.5657000000000001 # Ca11
-  0.8202000000000003    0.2075999999999998    0.7677999999999998 # Ca12
-  0.5081666666666668    0.4702333333333331    0.0054333333333335 # Ca13
-  0.5202666666666671    0.4682333333333336    0.8990333333333335 # Ca14
-  0.4868666666666671    0.5409333333333335    0.1011333333333333 # Ca15
-  0.1748333333333334    0.8035666666666663    0.3387666666666667 # Ca16
-  0.1869333333333337    0.8015666666666666    0.2323666666666666 # Ca17
-  0.1535333333333337    0.8742666666666666    0.4344666666666667 # Ca18
-  0.8631000000000001    0.7045999999999999    0.6720999999999999 # Ca19
-  0.8651000000000002    0.7187000000000000    0.5657000000000001 # Ca20
-  0.7924000000000004    0.6126000000000000    0.7677999999999998 # Ca21
-  0.5297666666666667    0.0379333333333332    0.0054333333333335 # Ca22
-  0.5317666666666668    0.0520333333333332    0.8990333333333335 # Ca23
-  0.4590666666666668    0.9459333333333330    0.1011333333333333 # Ca24
-  0.1964333333333333    0.3712666666666663    0.3387666666666667 # Ca25
-  0.1984333333333338    0.3853666666666669    0.2323666666666666 # Ca26
-  0.1257333333333338    0.2792666666666670    0.4344666666666667 # Ca27
-  0.8631000000000001    0.1584999999999998    0.1720999999999999 # Ca28
-  0.8651000000000001    0.1464000000000001    0.0657000000000001 # Ca29
-  0.7924000000000001    0.1798000000000000    0.2678000000000000 # Ca30
-  0.5297666666666671    0.4918333333333335    0.5054333333333332 # Ca31
-  0.5317666666666667    0.4797333333333332    0.3990333333333334 # Ca32
-  0.4590666666666667    0.5131333333333331    0.6011333333333334 # Ca33
-  0.1964333333333337    0.8251666666666667    0.8387666666666667 # Ca34
-  0.1984333333333337    0.8130666666666669    0.7323666666666667 # Ca35
-  0.1257333333333336    0.8464666666666668    0.9344666666666664 # Ca36
-  0.2954000000000003    0.1369000000000001    0.1720999999999999 # Ca37
-  0.2813000000000001    0.1348999999999999    0.0657000000000001 # Ca38
-  0.3874000000000001    0.2075999999999998    0.2678000000000000 # Ca39
-  0.9620666666666668    0.4702333333333331    0.5054333333333332 # Ca40
-  0.9479666666666671    0.4682333333333336    0.3990333333333334 # Ca41
-  0.0540666666666669    0.5409333333333335    0.6011333333333334 # Ca42
-  0.6287333333333335    0.8035666666666663    0.8387666666666667 # Ca43
-  0.6146333333333340    0.8015666666666666    0.7323666666666667 # Ca44
-  0.7207333333333340    0.8742666666666666    0.9344666666666664 # Ca45
-  0.8415000000000002    0.7045999999999999    0.1720999999999999 # Ca46
-  0.8536000000000002    0.7187000000000000    0.0657000000000001 # Ca47
-  0.8202000000000002    0.6126000000000000    0.2678000000000000 # Ca48
-  0.5081666666666669    0.0379333333333332    0.5054333333333332 # Ca49
-  0.5202666666666669    0.0520333333333332    0.3990333333333334 # Ca50
-  0.4868666666666667    0.9459333333333330    0.6011333333333334 # Ca51
-  0.1748333333333335    0.3712666666666663    0.8387666666666667 # Ca52
-  0.1869333333333337    0.3853666666666669    0.7323666666666667 # Ca53
-  0.1535333333333337    0.2792666666666670    0.9344666666666664 # Ca54
-  0.0000000000000000    0.0000000000000000    0.7542000000000000 # P1
-  0.3166000000000003    0.1431000000000003    0.8649000000000000 # P2
-  0.3524000000000000    0.1589999999999998    0.9672999999999998 # P3
-  0.6666666666666665    0.3333333333333331    0.0875333333333332 # P4
- -0.0167333333333332    0.4764333333333333    0.1982333333333333 # P5
-  1.0190666666666670    0.4923333333333330    0.3006333333333334 # P6
-  0.3333333333333334    0.6666666666666669    0.4208666666666667 # P7
-  0.6499333333333336   -0.1902333333333334    0.5315666666666667 # P8
-  0.6857333333333340    0.8256666666666667    0.6339666666666670 # P9
-  0.8569000000000001    0.1734999999999998    0.8649000000000000 # P10
- -0.1589999999999998    0.1933999999999999    0.9672999999999998 # P11
-  0.5235666666666672    0.5068333333333336    0.1982333333333333 # P12
-  0.5076666666666667    0.5267333333333329    0.3006333333333334 # P13
-  1.1902333333333339   -0.1598333333333333    0.5315666666666667 # P14
-  0.1743333333333336    0.8600666666666666    0.6339666666666670 # P15
-  0.8265000000000002    0.6833999999999998    0.8649000000000000 # P16
- -0.1933999999999997   -0.3523999999999997    0.9672999999999998 # P17
-  0.4931666666666672    1.0167333333333335    0.1982333333333333 # P18
-  0.4732666666666668   -0.0190666666666666    0.3006333333333334 # P19
-  1.1598333333333337    0.3500666666666667    0.5315666666666667 # P20
-  0.1399333333333334    0.3142666666666665    0.6339666666666670 # P21
-  0.0000000000000000    0.0000000000000000    0.2542000000000000 # P22
-  0.8265000000000003    0.1431000000000003    0.3649000000000001 # P23
-  0.8066000000000003    0.1589999999999998    0.4673000000000000 # P24
-  0.6666666666666670    0.3333333333333331    0.5875333333333332 # P25
-  0.4931666666666669    0.4764333333333333    0.6982333333333335 # P26
-  0.4732666666666668    0.4923333333333330    0.8006333333333332 # P27
-  0.3333333333333339    0.6666666666666669    0.9208666666666665 # P28
-  0.1598333333333336   -0.1902333333333334    1.0315666666666667 # P29
-  0.1399333333333337    0.8256666666666667    0.1339666666666670 # P30
-  0.3166000000000001    0.1734999999999998    0.3649000000000001 # P31
-  1.3524000000000005    0.1933999999999999    0.4673000000000000 # P32
- -0.0167333333333330    0.5068333333333336    0.6982333333333335 # P33
-  1.0190666666666672    0.5267333333333329    0.8006333333333332 # P34
- -0.3500666666666664   -0.1598333333333333    1.0315666666666667 # P35
-  0.6857333333333335    0.8600666666666666    0.1339666666666670 # P36
-  0.8569000000000004    0.6833999999999998    0.3649000000000001 # P37
-  0.8410000000000004   -0.3523999999999997    0.4673000000000000 # P38
-  0.5235666666666673    1.0167333333333335    0.6982333333333335 # P39
-  0.5076666666666670   -0.0190666666666666    0.8006333333333332 # P40
-  0.1902333333333334    0.3500666666666667    1.0315666666666667 # P41
-  0.1743333333333331    0.3142666666666665    0.1339666666666670 # P42
-  0.2798000000000000    0.0954999999999998    0.8258999999999999 # O1
-  0.2449000000000000    0.2317999999999998    0.8783000000000001 # O2
-  0.2708000000000000    0.0006000000000001    0.8868000000000001 # O3
-  0.4868000000000000    0.2414999999999999    0.8711000000000001 # O4
-  0.4017000000000003    0.1953000000000001    1.0074999999999998 # O5
-  0.4020000000000003    0.0511999999999997    0.9541999999999998 # O6
-  0.4174000000000004    0.3063000000000000    0.9472999999999999 # O7
-  0.1817000000000003    0.0801999999999997    0.9628999999999999 # O8
-  0.0000000000000000    0.0000000000000000    0.7971999999999999 # O9
- -0.0179999999999999    0.1302999999999999    0.7424999999999998 # O10
- -0.0535333333333331    0.4288333333333335    0.1592333333333333 # O11
- -0.0884333333333334    0.5651333333333329    0.2116333333333334 # O12
- -0.0625333333333334    0.3339333333333332    0.2201333333333333 # O13
-  0.1534666666666669    0.5748333333333336    0.2044333333333332 # O14
-  1.0683666666666667    0.5286333333333332    0.3408333333333333 # O15
-  1.0686666666666671    0.3845333333333334    0.2875333333333334 # O16
-  1.0840666666666670    0.6396333333333333    0.2806333333333332 # O17
-  0.8483666666666672    0.4135333333333334    0.2962333333333334 # O18
-  0.6666666666666665    0.3333333333333331    0.1305333333333334 # O19
-  0.6486666666666665    0.4636333333333330    0.0758333333333334 # O20
-  0.6131333333333335   -0.2378333333333333    0.4925666666666667 # O21
-  0.5782333333333336   -0.1015333333333333    0.5449666666666666 # O22
-  0.6041333333333334   -0.3327333333333330    0.5534666666666668 # O23
-  0.8201333333333339   -0.0918333333333333    0.5377666666666666 # O24
-  0.7350333333333334    0.8619666666666664    0.6741666666666667 # O25
-  0.7353333333333336    0.7178666666666664    0.6208666666666666 # O26
-  0.7507333333333337    0.9729666666666666    0.6139666666666668 # O27
-  0.5150333333333338    0.7468666666666666    0.6295666666666666 # O28
-  0.3333333333333334    0.6666666666666669    0.4638666666666668 # O29
-  0.3153333333333334    0.7969666666666666    0.4091666666666666 # O30
-  0.9045000000000001    0.1843000000000000    0.8258999999999999 # O31
-  0.7682000000000002    0.0130999999999998    0.8783000000000001 # O32
-  0.9994000000000002    0.2701999999999998    0.8868000000000001 # O33
-  0.7585000000000000    0.2452999999999997    0.8711000000000001 # O34
- -0.1953000000000002    0.2063999999999997    1.0074999999999998 # O35
- -0.0511999999999995    0.3508000000000001    0.9541999999999998 # O36
- -0.3062999999999999    0.1110999999999999    0.9472999999999999 # O37
- -0.0802000000000000    0.1014999999999999    0.9628999999999999 # O38
- -0.1302999999999999   -0.1482999999999997    0.7424999999999998 # O39
-  0.5711666666666667    0.5176333333333332    0.1592333333333333 # O40
-  0.4348666666666670    0.3464333333333335    0.2116333333333334 # O41
-  0.6660666666666671    0.6035333333333334    0.2201333333333333 # O42
-  0.4251666666666669    0.5786333333333334    0.2044333333333332 # O43
-  0.4713666666666672    0.5397333333333333    0.3408333333333333 # O44
-  0.6154666666666671    0.6841333333333331    0.2875333333333334 # O45
-  0.3603666666666667    0.4444333333333330    0.2806333333333332 # O46
-  0.5864666666666666    0.4348333333333330    0.2962333333333334 # O47
-  0.5363666666666667    0.1850333333333334    0.0758333333333334 # O48
-  1.2378333333333336   -0.1490333333333331    0.4925666666666667 # O49
-  1.1015333333333335   -0.3202333333333333    0.5449666666666666 # O50
-  1.3327333333333335   -0.0631333333333333    0.5534666666666668 # O51
-  1.0918333333333332   -0.0880333333333334    0.5377666666666666 # O52
-  0.1380333333333332    0.8730666666666664    0.6741666666666667 # O53
-  0.2821333333333336    1.0174666666666663    0.6208666666666666 # O54
-  0.0270333333333335    0.7777666666666666    0.6139666666666668 # O55
-  0.2531333333333334    0.7681666666666668    0.6295666666666666 # O56
-  0.2030333333333337    0.5183666666666665    0.4091666666666666 # O57
-  0.8157000000000002    0.7202000000000002    0.8258999999999999 # O58
-  0.9868999999999999    0.7550999999999995    0.8783000000000001 # O59
-  0.7298000000000004    0.7292000000000000    0.8868000000000001 # O60
-  0.7547000000000001    0.5131999999999998    0.8711000000000001 # O61
- -0.2064000000000001   -0.4016999999999998    1.0074999999999998 # O62
- -0.3507999999999998   -0.4019999999999999    0.9541999999999998 # O63
- -0.1111000000000001   -0.4173999999999999    0.9472999999999999 # O64
- -0.1015000000000001   -0.1817000000000002    0.9628999999999999 # O65
-  0.1482999999999998    0.0179999999999998    0.7424999999999998 # O66
-  0.4823666666666674    1.0535333333333334    0.1592333333333333 # O67
-  0.6535666666666665    1.0884333333333327    0.2116333333333334 # O68
-  0.3964666666666671    1.0625333333333331    0.2201333333333333 # O69
-  0.4213666666666671    0.8465333333333336    0.2044333333333332 # O70
-  0.4602666666666670   -0.0683666666666667    0.3408333333333333 # O71
-  0.3158666666666667   -0.0686666666666667    0.2875333333333334 # O72
-  0.5555666666666670   -0.0840666666666668    0.2806333333333332 # O73
-  0.5651666666666672    0.1516333333333335    0.2962333333333334 # O74
-  0.8149666666666667    0.3513333333333335    0.0758333333333334 # O75
-  1.1490333333333336    0.3868666666666665    0.4925666666666667 # O76
-  1.3202333333333336    0.4217666666666666    0.5449666666666666 # O77
-  1.0631333333333339    0.3958666666666664    0.5534666666666668 # O78
-  1.0880333333333336    0.1798666666666667    0.5377666666666666 # O79
-  0.1269333333333335    0.2649666666666664    0.6741666666666667 # O80
- -0.0174666666666667    0.2646666666666663    0.6208666666666666 # O81
-  0.2222333333333338    0.2492666666666669    0.6139666666666668 # O82
-  0.2318333333333338    0.4849666666666665    0.6295666666666666 # O83
-  0.4816333333333332    0.6846666666666666    0.4091666666666666 # O84
-  0.8157000000000002    0.0954999999999998    0.3258999999999998 # O85
-  0.9869000000000003    0.2317999999999998    0.3782999999999999 # O86
-  0.7298000000000006    0.0006000000000001    0.3868000000000000 # O87
-  0.7546999999999999    0.2414999999999999    0.3710999999999999 # O88
-  0.7936000000000003    0.1953000000000001    0.5075000000000000 # O89
-  0.6491999999999999    0.0511999999999997    0.4542000000000002 # O90
-  0.8889000000000000    0.3063000000000000    0.4473000000000000 # O91
-  0.8985000000000003    0.0801999999999997    0.4628999999999998 # O92
-  0.0000000000000000    0.0000000000000000    0.2972000000000002 # O93
-  0.1482999999999998    0.1302999999999999    0.2425000000000002 # O94
-  0.4823666666666672    0.4288333333333335    0.6592333333333333 # O95
-  0.6535666666666669    0.5651333333333329    0.7116333333333332 # O96
-  0.3964666666666671    0.3339333333333332    0.7201333333333335 # O97
-  0.4213666666666672    0.5748333333333336    0.7044333333333334 # O98
-  0.4602666666666669    0.5286333333333332    0.8408333333333333 # O99
-  0.3158666666666673    0.3845333333333334    0.7875333333333334 # O100
-  0.5555666666666672    0.6396333333333333    0.7806333333333332 # O101
-  0.5651666666666673    0.4135333333333334    0.7962333333333332 # O102
-  0.6666666666666670    0.3333333333333331    0.6305333333333334 # O103
-  0.8149666666666668    0.4636333333333330    0.5758333333333335 # O104
-  0.1490333333333338   -0.2378333333333333    0.9925666666666665 # O105
-  0.3202333333333337   -0.1015333333333333    1.0449666666666666 # O106
-  0.0631333333333335   -0.3327333333333330    1.0534666666666668 # O107
-  0.0880333333333333   -0.0918333333333333    1.0377666666666667 # O108
-  0.1269333333333335    0.8619666666666664    0.1741666666666669 # O109
- -0.0174666666666667    0.7178666666666664    0.1208666666666669 # O110
-  0.2222333333333334    0.9729666666666666    0.1139666666666670 # O111
-  0.2318333333333334    0.7468666666666666    0.1295666666666667 # O112
-  0.3333333333333339    0.6666666666666669    0.9638666666666668 # O113
-  0.4816333333333337    0.7969666666666666    0.9091666666666667 # O114
-  0.2798000000000003    0.1843000000000000    0.3258999999999998 # O115
-  0.2449000000000002    0.0130999999999998    0.3782999999999999 # O116
-  0.2708000000000005    0.2701999999999998    0.3868000000000000 # O117
-  0.4868000000000002    0.2452999999999997    0.3710999999999999 # O118
-  1.4017000000000006    0.2063999999999997    0.5075000000000000 # O119
-  1.4020000000000006    0.3508000000000001    0.4542000000000002 # O120
-  1.4174000000000002    0.1110999999999999    0.4473000000000000 # O121
-  1.1817000000000004    0.1014999999999999    0.4628999999999998 # O122
- -0.0179999999999998   -0.1482999999999997    0.2425000000000002 # O123
- -0.0535333333333331    0.5176333333333332    0.6592333333333333 # O124
- -0.0884333333333329    0.3464333333333335    0.7116333333333332 # O125
- -0.0625333333333328    0.6035333333333334    0.7201333333333335 # O126
-  0.1534666666666671    0.5786333333333334    0.7044333333333334 # O127
-  1.0683666666666671    0.5397333333333333    0.8408333333333333 # O128
-  1.0686666666666671    0.6841333333333331    0.7875333333333334 # O129
-  1.0840666666666667    0.4444333333333330    0.7806333333333332 # O130
-  0.8483666666666668    0.4348333333333330    0.7962333333333332 # O131
-  0.6486666666666667    0.1850333333333334    0.5758333333333335 # O132
- -0.3868666666666662   -0.1490333333333331    0.9925666666666665 # O133
- -0.4217666666666663   -0.3202333333333333    1.0449666666666666 # O134
- -0.3958666666666666   -0.0631333333333333    1.0534666666666668 # O135
- -0.1798666666666663   -0.0880333333333334    1.0377666666666667 # O136
-  0.7350333333333332    0.8730666666666664    0.1741666666666669 # O137
-  0.7353333333333337    1.0174666666666663    0.1208666666666669 # O138
-  0.7507333333333337    0.7777666666666666    0.1139666666666670 # O139
-  0.5150333333333339    0.7681666666666668    0.1295666666666667 # O140
-  0.3153333333333334    0.5183666666666665    0.9091666666666667 # O141
-  0.9045000000000004    0.7202000000000002    0.3258999999999998 # O142
-  0.7682000000000002    0.7550999999999995    0.3782999999999999 # O143
-  0.9994000000000005    0.7292000000000000    0.3868000000000000 # O144
-  0.7585000000000002    0.5131999999999998    0.3710999999999999 # O145
-  0.8047000000000002   -0.4016999999999998    0.5075000000000000 # O146
-  0.9488000000000004   -0.4019999999999999    0.4542000000000002 # O147
-  0.6937000000000002   -0.4173999999999999    0.4473000000000000 # O148
-  0.9198000000000004   -0.1817000000000002    0.4628999999999998 # O149
- -0.1303000000000000    0.0179999999999998    0.2425000000000002 # O150
-  0.5711666666666675    1.0535333333333334    0.6592333333333333 # O151
-  0.4348666666666670    1.0884333333333334    0.7116333333333332 # O152
-  0.6660666666666670    1.0625333333333331    0.7201333333333335 # O153
-  0.4251666666666670    0.8465333333333336    0.7044333333333334 # O154
-  0.4713666666666668   -0.0683666666666667    0.8408333333333333 # O155
-  0.6154666666666671   -0.0686666666666667    0.7875333333333334 # O156
-  0.3603666666666666   -0.0840666666666668    0.7806333333333332 # O157
-  0.5864666666666672    0.1516333333333335    0.7962333333333332 # O158
-  0.5363666666666668    0.3513333333333335    0.5758333333333335 # O159
-  0.2378333333333335    0.3868666666666665    0.9925666666666665 # O160
-  0.1015333333333336    0.4217666666666666    1.0449666666666666 # O161
-  0.3327333333333337    0.3958666666666664    1.0534666666666668 # O162
-  0.0918333333333336    0.1798666666666667    1.0377666666666667 # O163
-  0.1380333333333333    0.2649666666666664    0.1741666666666669 # O164
-  0.2821333333333330    0.2646666666666663    0.1208666666666669 # O165
-  0.0270333333333335    0.2492666666666669    0.1139666666666670 # O166
-  0.2531333333333333    0.4849666666666665    0.1295666666666667 # O167
-  0.2030333333333334    0.6846666666666666    0.9091666666666667 # O168
diff --git a/test/functional/python/data/trigonal/POSCAR-161-2 b/test/functional/python/data/trigonal/POSCAR-161-2
deleted file mode 100644
index f6f83f0c4..000000000
--- a/test/functional/python/data/trigonal/POSCAR-161-2
+++ /dev/null
@@ -1,37 +0,0 @@
-$cell vectors
-1.0
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- -2.5799987860022298    4.4686889808218870    0.0000000000000000
-  0.0000000000000000    0.0000000000000000   16.5799921984174325
- 6 18 6
-Direct
-  0.0000000000000000    0.0000000000000000    0.0000000000000000 # Ag1
-  0.6666666666666669    0.3333333333333337    0.3333333333333334 # Ag2
-  0.3333333333333331    0.6666666666666662    0.6666666666666669 # Ag3
-  0.0000000000000000    0.0000000000000000    0.5000000000000000 # Ag4
-  0.6666666666666669    0.3333333333333337    0.8333333333333335 # Ag5
-  0.3333333333333331    0.6666666666666662    0.1666666666666665 # Ag6
-  0.2748000000000003    0.1990000000000001    0.2208000000000000 # O1
-  0.9414666666666670    0.5323333333333338    0.5541333333333335 # O2
-  0.6081333333333334    0.8656666666666663    0.8874666666666668 # O3
-  0.8010000000000008    0.0758000000000001    0.2208000000000000 # O4
-  0.4676666666666668    0.4091333333333337    0.5541333333333335 # O5
-  0.1343333333333330    0.7424666666666662    0.8874666666666668 # O6
-  0.9242000000000006    0.7251999999999997    0.2208000000000000 # O7
-  0.5908666666666674    0.0585333333333335    0.5541333333333335 # O8
-  0.2575333333333338    0.3918666666666660    0.8874666666666668 # O9
-  0.9242000000000007    0.1990000000000001    0.7208000000000003 # O10
-  0.5908666666666675    0.5323333333333338    0.0541333333333334 # O11
-  0.2575333333333339    0.8656666666666663    0.3874666666666665 # O12
-  0.2748000000000001    0.0758000000000001    0.7208000000000003 # O13
-  0.9414666666666669    0.4091333333333337    0.0541333333333334 # O14
-  0.6081333333333332    0.7424666666666662    0.3874666666666665 # O15
-  0.8009999999999999    0.7251999999999997    0.7208000000000003 # O16
-  0.4676666666666668    0.0585333333333335    0.0541333333333334 # O17
-  0.1343333333333338    0.3918666666666672    0.3874666666666665 # O18
-  0.0000000000000000    0.0000000000000000    0.2244999999999999 # N1
-  0.6666666666666669    0.3333333333333337    0.5578333333333334 # N2
-  0.3333333333333331    0.6666666666666662    0.8911666666666668 # N3
-  0.0000000000000000    0.0000000000000000    0.7245000000000003 # N4
-  0.6666666666666669    0.3333333333333337    0.0578333333333334 # N5
-  0.3333333333333331    0.6666666666666662    0.3911666666666668 # N6
diff --git a/test/functional/python/data/trigonal/POSCAR-162 b/test/functional/python/data/trigonal/POSCAR-162
deleted file mode 100644
index 5726b7648..000000000
--- a/test/functional/python/data/trigonal/POSCAR-162
+++ /dev/null
@@ -1,21 +0,0 @@
-POSCAR generated by cell class
-1.0
-  5.4499974355473491    0.0000000000000000    0.0000000000000000
- -2.7249987177736732    4.7198362297440486    0.0000000000000000
-  0.0000000000000000    0.0000000000000000    8.1009961881411101
- 1 1 4 8
-Direct
-  0.0000000000000000    0.0000000000000000    0.0000000000000000 # 11
-  0.0000000000000000    0.0000000000000000    0.5000000000000000 # 21
-  0.3333333333333333    0.6666666666666666    0.2250000000000000 # 31
-  0.6666666666666666    0.3333333333333333    0.7750000000000000 # 32
-  0.3333333333333333    0.6666666666666666    0.7750000000000000 # 33
-  0.6666666666666666    0.3333333333333333    0.2250000000000000 # 34
-  0.3333333333333333    0.6666666666666666    0.0000000000000000 # 41
-  0.3460000000000000    0.0000000000000000    0.2800000000000001 # 42
-  0.6666666666666666    0.3333333333333333    0.0000000000000000 # 43
-  0.6540000000000000    0.0000000000000000    0.7200000000000000 # 44
-  0.0000000000000000    0.3460000000000000    0.2800000000000001 # 45
-  0.0000000000000000    0.6540000000000000    0.7200000000000000 # 46
-  0.6540000000000000    0.6540000000000000    0.2800000000000001 # 47
-  0.3460000000000000    0.3460000000000000    0.7200000000000000 # 48
diff --git a/test/functional/python/data/trigonal/POSCAR-162-2 b/test/functional/python/data/trigonal/POSCAR-162-2
deleted file mode 100644
index ed5403c22..000000000
--- a/test/functional/python/data/trigonal/POSCAR-162-2
+++ /dev/null
@@ -1,16 +0,0 @@
-POSCAR generated by cell class
-1.0
-  4.9899976519965588    0.0000000000000000    0.0000000000000000
- -2.4949988259982785    4.3214647314537205    0.0000000000000000
-  0.0000000000000000    0.0000000000000000    4.6219978251559297
- 1 2 6
-Direct
-  0.0000000000000000    0.0000000000000000    0.0000000000000000 # 11
-  0.3333333333333333    0.6666666666666666    0.5000000000000000 # 21
-  0.6666666666666666    0.3333333333333333    0.5000000000000000 # 22
-  0.3410000000000001    0.0000000000000000    0.2664000000000001 # 31
-  0.6590000000000000    0.0000000000000000    0.7336000000000000 # 32
-  0.0000000000000000    0.3410000000000001    0.2664000000000001 # 33
-  0.0000000000000000    0.6590000000000000    0.7336000000000000 # 34
-  0.6590000000000000    0.6590000000000000    0.2664000000000001 # 35
-  0.3410000000000001    0.3410000000000001    0.7336000000000000 # 36
diff --git a/test/functional/python/data/trigonal/POSCAR-163 b/test/functional/python/data/trigonal/POSCAR-163
deleted file mode 100644
index 5d73dc705..000000000
--- a/test/functional/python/data/trigonal/POSCAR-163
+++ /dev/null
@@ -1,23 +0,0 @@
-POSCAR generated by cell class
-1.0
-  5.8899972285089710    0.0000000000000000    0.0000000000000000
- -2.9449986142544842    5.1008872281087063    0.0000000000000000
-  0.0000000000000000    0.0000000000000000    9.5909954870338705
- 2 2 12
-Direct
-  0.0000000000000000    0.0000000000000000    0.0000000000000000 # 11
-  0.0000000000000000    0.0000000000000000    0.5000000000000000 # 12
-  0.3333333333333333    0.6666666666666666    0.2500000000000000 # 21
-  0.6666666666666666    0.3333333333333333    0.7500000000000000 # 22
-  0.2300000000000000    0.3200000000000000    0.1200000000000000 # 31
-  0.7700000000000000    0.6799999999999999    0.8800000000000000 # 32
-  0.6799999999999999    0.9100000000000000    0.1200000000000000 # 33
-  0.3200000000000000    0.0900000000000000    0.8800000000000000 # 34
-  0.0900000000000000    0.7700000000000000    0.1200000000000000 # 35
-  0.9100000000000000    0.2300000000000000    0.8800000000000000 # 36
-  0.6799999999999999    0.7700000000000000    0.3800000000000000 # 37
-  0.3200000000000000    0.2300000000000000    0.6200000000000000 # 38
-  0.0900000000000000    0.3200000000000000    0.3800000000000000 # 39
-  0.9100000000000000    0.6799999999999999    0.6200000000000000 # 310
-  0.2300000000000000    0.9100000000000000    0.3800000000000000 # 311
-  0.7700000000000000    0.0900000000000000    0.6200000000000000 # 312
diff --git a/test/functional/python/data/trigonal/POSCAR-163-2 b/test/functional/python/data/trigonal/POSCAR-163-2
deleted file mode 100644
index 98373074d..000000000
--- a/test/functional/python/data/trigonal/POSCAR-163-2
+++ /dev/null
@@ -1,27 +0,0 @@
-POSCAR generated by cell class
-1.0
-  5.3099975014231919    0.0000000000000000    0.0000000000000000
- -2.6549987507115946    4.5985927302643805    0.0000000000000000
-  0.0000000000000000    0.0000000000000000   14.2499932947797596
- 4 4 12
-Direct
-  0.3333333333333333    0.6666666666666666    0.0666000000000000 # 11
-  0.6666666666666666    0.3333333333333333    0.9334000000000000 # 12
-  0.3333333333333333    0.6666666666666666    0.4334000000000000 # 13
-  0.6666666666666666    0.3333333333333333    0.5666000000000000 # 14
-  0.0000000000000000    0.0000000000000000    0.2500000000000000 # 21
-  0.3333333333333333    0.6666666666666666    0.7500000000000000 # 22
-  0.0000000000000000    0.0000000000000000    0.7500000000000000 # 23
-  0.6666666666666666    0.3333333333333333    0.2500000000000000 # 24
-  0.9480999999999999    0.2832000000000000    0.1733000000000000 # 31
-  0.0519000000000000    0.7168000000000000    0.8267000000000000 # 32
-  0.7168000000000000    0.6649000000000002    0.1733000000000000 # 33
-  0.2832000000000000    0.3351000000000000    0.8267000000000000 # 34
-  0.3351000000000000    0.0519000000000000    0.1733000000000000 # 35
-  0.6649000000000002    0.9480999999999999    0.8267000000000000 # 36
-  0.7168000000000000    0.0519000000000000    0.3267000000000000 # 37
-  0.2832000000000000    0.9480999999999999    0.6733000000000000 # 38
-  0.3351000000000000    0.2832000000000000    0.3267000000000000 # 39
-  0.6649000000000002    0.7168000000000000    0.6733000000000000 # 310
-  0.9480999999999999    0.6649000000000002    0.3267000000000000 # 311
-  0.0519000000000000    0.3351000000000000    0.6733000000000000 # 312
diff --git a/test/functional/python/data/trigonal/POSCAR-164 b/test/functional/python/data/trigonal/POSCAR-164
deleted file mode 100644
index 53e20eb40..000000000
--- a/test/functional/python/data/trigonal/POSCAR-164
+++ /dev/null
@@ -1,10 +0,0 @@
-POSCAR generated by cell class
-1.0
-  4.0469980957174512    0.0000000000000000    0.0000000000000000
- -2.0234990478587247    3.5048031599585601    0.0000000000000000
-  0.0000000000000000    0.0000000000000000    5.3299974920123603
- 1 2
-Direct
-  0.0000000000000000    0.0000000000000000    0.0000000000000000 # 11
-  0.3333333333333333    0.6666666666666666    0.4320000000000000 # 21
-  0.6666666666666666    0.3333333333333333    0.5679999999999999 # 22
diff --git a/test/functional/python/data/trigonal/POSCAR-164-2 b/test/functional/python/data/trigonal/POSCAR-164-2
deleted file mode 100644
index 7358499b7..000000000
--- a/test/functional/python/data/trigonal/POSCAR-164-2
+++ /dev/null
@@ -1,17 +0,0 @@
-POSCAR generated by cell class
-1.0
-  6.2489970595844690    0.0000000000000000    0.0000000000000000
- -3.1244985297922332    5.4117902017744104    0.0000000000000000
-  0.0000000000000000    0.0000000000000000    5.0859976068245603
- 1 1 2 6
-Direct
-  0.0000000000000000    0.0000000000000000    0.0000000000000000 # 11
-  0.0000000000000000    0.0000000000000000    0.5000000000000000 # 21
-  0.3333333333333333    0.6666666666666666    0.2699000000000000 # 31
-  0.6666666666666666    0.3333333333333333    0.7301000000000000 # 32
-  0.1388000000000000    0.2776000000000000    0.7618000000000000 # 41
-  0.8612000000000000    0.7223999999999999    0.2382000000000000 # 42
-  0.7223999999999999    0.8612000000000000    0.7618000000000000 # 43
-  0.2776000000000000    0.1388000000000000    0.2382000000000000 # 44
-  0.1388000000000000    0.8612000000000000    0.7618000000000000 # 45
-  0.8612000000000000    0.1388000000000000    0.2382000000000000 # 46
diff --git a/test/functional/python/data/trigonal/POSCAR-165 b/test/functional/python/data/trigonal/POSCAR-165
deleted file mode 100644
index acb3c3859..000000000
--- a/test/functional/python/data/trigonal/POSCAR-165
+++ /dev/null
@@ -1,31 +0,0 @@
-POSCAR generated by cell class
-1.0
-  7.1849966191573715    0.0000000000000000    0.0000000000000000
- -3.5924983095786840    6.2223895982955897    0.0000000000000000
-  0.0000000000000000    0.0000000000000000    7.3509965410474400
- 6 18
-Direct
-  0.6609000000000002    0.0000000000000000    0.2500000000000000 # 11
-  0.0000000000000000    0.6609000000000002    0.2500000000000000 # 12
-  0.0000000000000000    0.3391000000000000    0.7500000000000000 # 13
-  0.3391000000000000    0.3391000000000000    0.2500000000000000 # 14
-  0.6609000000000002    0.6609000000000002    0.7500000000000000 # 15
-  0.3391000000000000    0.0000000000000000    0.7500000000000000 # 16
-  0.3667000000000001    0.0540000000000000    0.0824000000000000 # 21
-  0.3333333333333333    0.6666666666666666    0.1855000000000000 # 22
-  0.0000000000000000    0.0000000000000000    0.2500000000000000 # 23
-  0.6333000000000000    0.9460000000000000    0.9176000000000000 # 24
-  0.6666666666666666    0.3333333333333333    0.8145000000000000 # 25
-  0.0000000000000000    0.0000000000000000    0.7500000000000000 # 26
-  0.9460000000000000    0.3127000000000000    0.0824000000000000 # 27
-  0.0540000000000000    0.6873000000000000    0.9176000000000000 # 28
-  0.6873000000000000    0.6333000000000000    0.0824000000000000 # 29
-  0.3127000000000000    0.3667000000000001    0.9176000000000000 # 210
-  0.3127000000000000    0.9460000000000000    0.4176000000000001 # 211
-  0.6666666666666666    0.3333333333333333    0.3145000000000000 # 212
-  0.6333000000000000    0.6873000000000000    0.4176000000000001 # 213
-  0.0540000000000000    0.3667000000000001    0.4176000000000001 # 214
-  0.9460000000000000    0.6333000000000000    0.5824000000000000 # 215
-  0.6873000000000000    0.0540000000000000    0.5824000000000000 # 216
-  0.3333333333333333    0.6666666666666666    0.6855000000000000 # 217
-  0.3667000000000001    0.3127000000000000    0.5824000000000000 # 218
diff --git a/test/functional/python/data/trigonal/POSCAR-165-2 b/test/functional/python/data/trigonal/POSCAR-165-2
deleted file mode 100644
index cdd30608b..000000000
--- a/test/functional/python/data/trigonal/POSCAR-165-2
+++ /dev/null
@@ -1,97 +0,0 @@
-POSCAR generated by cell class
-1.0
- 12.1899942640958123    0.0000000000000000    0.0000000000000000
- -6.0949971320479035   10.5568447046935674    0.0000000000000000
-  0.0000000000000000    0.0000000000000000   10.1399952287064394
- 12 6 18 54
-Direct
-  0.0015000000000000    0.3353000000000000    0.4300000000000001 # 11
-  0.9984999999999999    0.6647000000000000    0.5700000000000000 # 12
-  0.6647000000000000    0.6662000000000000    0.4300000000000001 # 13
-  0.3353000000000000    0.3338000000000000    0.5700000000000000 # 14
-  0.3338000000000000    0.9984999999999999    0.4300000000000001 # 15
-  0.6662000000000000    0.0015000000000000    0.5700000000000000 # 16
-  0.6662000000000000    0.6647000000000000    0.0700000000000000 # 17
-  0.3338000000000000    0.3353000000000000    0.9299999999999999 # 18
-  0.9984999999999999    0.3338000000000000    0.0700000000000000 # 19
-  0.0015000000000000    0.6662000000000000    0.9299999999999999 # 110
-  0.3353000000000000    0.0015000000000000    0.0700000000000000 # 111
-  0.6647000000000000    0.9984999999999999    0.9299999999999999 # 112
-  0.0000000000000000    0.0000000000000000    0.0000000000000000 # 21
-  0.3333333333333333    0.6666666666666666    0.4733000000000000 # 22
-  0.6666666666666666    0.3333333333333333    0.5266999999999999 # 23
-  0.0000000000000000    0.0000000000000000    0.5000000000000000 # 24
-  0.6666666666666666    0.3333333333333333    0.0267000000000000 # 25
-  0.3333333333333333    0.6666666666666666    0.9732999999999999 # 26
-  0.0000000000000000    0.1790000000000000    0.7500000000000000 # 31
-  0.1481000000000000    0.4802000000000000    0.7235000000000000 # 32
-  0.0000000000000000    0.8210000000000000    0.2500000000000000 # 33
-  0.8519000000000000    0.5198000000000002    0.2765000000000001 # 34
-  0.8210000000000000    0.8210000000000000    0.7500000000000000 # 35
-  0.5198000000000002    0.6679000000000002    0.7235000000000000 # 36
-  0.1790000000000000    0.1790000000000000    0.2500000000000000 # 37
-  0.4802000000000000    0.3321000000000000    0.2765000000000001 # 38
-  0.1790000000000000    0.0000000000000000    0.7500000000000000 # 39
-  0.3321000000000000    0.8519000000000000    0.7235000000000000 # 310
-  0.8210000000000000    0.0000000000000000    0.2500000000000000 # 311
-  0.6679000000000002    0.1481000000000000    0.2765000000000001 # 312
-  0.6679000000000002    0.5198000000000002    0.7765000000000000 # 313
-  0.3321000000000000    0.4802000000000000    0.2235000000000000 # 314
-  0.8519000000000000    0.3321000000000000    0.7765000000000000 # 315
-  0.1481000000000000    0.6679000000000002    0.2235000000000000 # 316
-  0.4802000000000000    0.1481000000000000    0.7765000000000000 # 317
-  0.5198000000000002    0.8519000000000000    0.2235000000000000 # 318
-  0.0000000000000000    0.4562000000000000    0.7500000000000000 # 41
-  0.0692000000000000    0.1518000000000000    0.8822000000000000 # 42
-  0.1134000000000000    0.3233000000000000    0.6725000000000000 # 43
-  0.2468000000000000    0.5161000000000000    0.8637000000000000 # 44
-  0.1881000000000000    0.5731000000000002    0.5823000000000002 # 45
-  0.0000000000000000    0.5438000000000000    0.2500000000000000 # 46
-  0.9308000000000000    0.8482000000000000    0.1178000000000000 # 47
-  0.8866000000000002    0.6767000000000000    0.3275000000000000 # 48
-  0.7532000000000000    0.4839000000000000    0.1363000000000000 # 49
-  0.8119000000000000    0.4269000000000000    0.4177000000000000 # 410
-  0.5438000000000000    0.5438000000000000    0.7500000000000000 # 411
-  0.8482000000000000    0.9174000000000000    0.8822000000000000 # 412
-  0.6767000000000000    0.7901000000000000    0.6725000000000000 # 413
-  0.4839000000000000    0.7307000000000000    0.8637000000000000 # 414
-  0.4269000000000000    0.6150000000000000    0.5823000000000002 # 415
-  0.4562000000000000    0.4562000000000000    0.2500000000000000 # 416
-  0.1518000000000000    0.0826000000000000    0.1178000000000000 # 417
-  0.3233000000000000    0.2099000000000000    0.3275000000000000 # 418
-  0.5161000000000000    0.2693000000000000    0.1363000000000000 # 419
-  0.5731000000000002    0.3850000000000000    0.4177000000000000 # 420
-  0.4562000000000000    0.0000000000000000    0.7500000000000000 # 421
-  0.0826000000000000    0.9308000000000000    0.8822000000000000 # 422
-  0.2099000000000000    0.8866000000000002    0.6725000000000000 # 423
-  0.2693000000000000    0.7532000000000000    0.8637000000000000 # 424
-  0.3850000000000000    0.8119000000000000    0.5823000000000002 # 425
-  0.5438000000000000    0.0000000000000000    0.2500000000000000 # 426
-  0.9174000000000000    0.0692000000000000    0.1178000000000000 # 427
-  0.7901000000000000    0.1134000000000000    0.3275000000000000 # 428
-  0.7307000000000000    0.2468000000000000    0.1363000000000000 # 429
-  0.6150000000000000    0.1881000000000000    0.4177000000000000 # 430
-  0.9174000000000000    0.8482000000000000    0.6178000000000000 # 431
-  0.7901000000000000    0.6767000000000000    0.8275000000000000 # 432
-  0.7307000000000000    0.4839000000000000    0.6363000000000000 # 433
-  0.6150000000000000    0.4269000000000000    0.9177000000000000 # 434
-  0.0826000000000000    0.1518000000000000    0.3822000000000000 # 435
-  0.2099000000000000    0.3233000000000000    0.1725000000000000 # 436
-  0.2693000000000000    0.5161000000000000    0.3637000000000001 # 437
-  0.3850000000000000    0.5731000000000002    0.0823000000000000 # 438
-  0.9308000000000000    0.0826000000000000    0.6178000000000000 # 439
-  0.8866000000000002    0.2099000000000000    0.8275000000000000 # 440
-  0.7532000000000000    0.2693000000000000    0.6363000000000000 # 441
-  0.8119000000000000    0.3850000000000000    0.9177000000000000 # 442
-  0.0692000000000000    0.9174000000000000    0.3822000000000000 # 443
-  0.1134000000000000    0.7901000000000000    0.1725000000000000 # 444
-  0.2468000000000000    0.7307000000000000    0.3637000000000001 # 445
-  0.1881000000000000    0.6150000000000000    0.0823000000000000 # 446
-  0.1518000000000000    0.0692000000000000    0.6178000000000000 # 447
-  0.3233000000000000    0.1134000000000000    0.8275000000000000 # 448
-  0.5161000000000000    0.2468000000000000    0.6363000000000000 # 449
-  0.5731000000000002    0.1881000000000000    0.9177000000000000 # 450
-  0.8482000000000000    0.9308000000000000    0.3822000000000000 # 451
-  0.6767000000000000    0.8866000000000002    0.1725000000000000 # 452
-  0.4839000000000000    0.7532000000000000    0.3637000000000001 # 453
-  0.4269000000000000    0.8119000000000000    0.0823000000000000 # 454
diff --git a/test/functional/python/data/trigonal/POSCAR-166 b/test/functional/python/data/trigonal/POSCAR-166
deleted file mode 100644
index 3332116c6..000000000
--- a/test/functional/python/data/trigonal/POSCAR-166
+++ /dev/null
@@ -1,67 +0,0 @@
-POSCAR generated by cell class
-1.0
-  6.2429970624077198    0.0000000000000000    0.0000000000000000
- -3.1214985312038586    5.4065940517967102    0.0000000000000000
-  0.0000000000000000    0.0000000000000000   29.9999858837468700
- 6 6 12 36
-Direct
-  0.0000000000000000    0.0000000000000000    0.0000000000000000 # 11
-  0.0000000000000000    0.0000000000000000    0.5000000000000000 # 12
-  0.6666666666666666    0.3333333333333333    0.3333333333333333 # 13
-  0.6666666666666666    0.3333333333333333    0.8333333333333334 # 14
-  0.3333333333333333    0.6666666666666666    0.6666666666666667 # 15
-  0.3333333333333333    0.6666666666666666    0.1666666666666667 # 16
-  0.0000000000000000    0.0000000000000000    0.4023000000000000 # 21
-  0.6666666666666666    0.3333333333333333    0.7356333333333334 # 22
-  0.3333333333333333    0.6666666666666666    0.0689666666666667 # 23
-  0.0000000000000000    0.0000000000000000    0.5977000000000000 # 24
-  0.6666666666666666    0.3333333333333333    0.9310333333333334 # 25
-  0.3333333333333333    0.6666666666666666    0.2643666666666668 # 26
-  0.0000000000000000    0.0000000000000000    0.1280000000000000 # 31
-  0.0000000000000000    0.0000000000000000    0.2811000000000000 # 32
-  0.6666666666666666    0.3333333333333333    0.4613333333333334 # 33
-  0.6666666666666666    0.3333333333333333    0.6144333333333334 # 34
-  0.3333333333333333    0.6666666666666666    0.7946666666666666 # 35
-  0.3333333333333333    0.6666666666666666    0.9477666666666665 # 36
-  0.0000000000000000    0.0000000000000000    0.8720000000000000 # 37
-  0.0000000000000000    0.0000000000000000    0.7189000000000000 # 38
-  0.3333333333333333    0.6666666666666666    0.5386666666666666 # 39
-  0.6666666666666666    0.3333333333333333    0.2053333333333333 # 310
-  0.6666666666666666    0.3333333333333333    0.0522333333333333 # 311
-  0.3333333333333333    0.6666666666666666    0.3855666666666668 # 312
-  0.1411500000000000    0.8588500000000000    0.4620000000000002 # 41
-  0.1881000000000000    0.8119000000000000    0.6309000000000000 # 42
-  0.8078166666666666    0.1921833333333334    0.7953333333333333 # 43
-  0.8547666666666668    0.1452333333333334    0.9642333333333334 # 44
-  0.4744833333333334    0.5255166666666666    0.1286666666666667 # 45
-  0.5214333333333334    0.4785666666666668    0.2975666666666667 # 46
-  0.8588500000000000    0.1411500000000000    0.5380000000000000 # 47
-  0.8119000000000002    0.1881000000000000    0.3691000000000000 # 48
-  0.5255166666666666    0.4744833333333334    0.8713333333333334 # 49
-  0.4785666666666668    0.5214333333333334    0.7024333333333334 # 410
-  0.1921833333333334    0.8078166666666666    0.2046666666666667 # 411
-  0.1452333333333334    0.8547666666666668    0.0357666666666666 # 412
-  0.1411500000000000    0.2823000000000000    0.4620000000000002 # 413
-  0.1881000000000000    0.3762000000000000    0.6309000000000000 # 414
-  0.8078166666666666    0.6156333333333334    0.7953333333333333 # 415
-  0.8547666666666668    0.7095333333333333    0.9642333333333334 # 416
-  0.4744833333333334    0.9489666666666666    0.1286666666666667 # 417
-  0.5214333333333334    0.0428666666666667    0.2975666666666667 # 418
-  0.8588500000000000    0.7177000000000000    0.5380000000000000 # 419
-  0.8119000000000000    0.6238000000000000    0.3691000000000000 # 420
-  0.5255166666666666    0.0510333333333333    0.8713333333333334 # 421
-  0.4785666666666668    0.9571333333333334    0.7024333333333334 # 422
-  0.1921833333333334    0.3843666666666667    0.2046666666666667 # 423
-  0.1452333333333334    0.2904666666666667    0.0357666666666666 # 424
-  0.7177000000000000    0.8588500000000000    0.4620000000000002 # 425
-  0.6238000000000000    0.8119000000000002    0.6309000000000000 # 426
-  0.3843666666666667    0.1921833333333334    0.7953333333333333 # 427
-  0.2904666666666667    0.1452333333333334    0.9642333333333334 # 428
-  0.0510333333333333    0.5255166666666666    0.1286666666666667 # 429
-  0.9571333333333334    0.4785666666666668    0.2975666666666667 # 430
-  0.2823000000000000    0.1411500000000000    0.5380000000000000 # 431
-  0.3762000000000000    0.1881000000000000    0.3691000000000000 # 432
-  0.9489666666666666    0.4744833333333334    0.8713333333333334 # 433
-  0.0428666666666667    0.5214333333333334    0.7024333333333334 # 434
-  0.6156333333333334    0.8078166666666666    0.2046666666666667 # 435
-  0.7095333333333333    0.8547666666666668    0.0357666666666666 # 436
diff --git a/test/functional/python/data/trigonal/POSCAR-166-2 b/test/functional/python/data/trigonal/POSCAR-166-2
deleted file mode 100644
index ec33722bb..000000000
--- a/test/functional/python/data/trigonal/POSCAR-166-2
+++ /dev/null
@@ -1,31 +0,0 @@
-POSCAR generated by cell class
-1.0
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-  0.0000000000000000    0.0000000000000000    9.8359953717511406
- 3 3 18
-Direct
-  0.0000000000000000    0.0000000000000000    0.0000000000000000 # 11
-  0.6666666666666666    0.3333333333333333    0.3333333333333333 # 12
-  0.3333333333333333    0.6666666666666666    0.6666666666666667 # 13
-  0.0000000000000000    0.0000000000000000    0.5000000000000000 # 21
-  0.6666666666666666    0.3333333333333333    0.8333333333333334 # 22
-  0.3333333333333333    0.6666666666666666    0.1666666666666667 # 23
-  0.1300000000000000    0.8700000000000000    0.4750000000000000 # 31
-  0.7966666666666667    0.2033333333333334    0.8083333333333333 # 32
-  0.4633333333333334    0.5366666666666666    0.1416666666666667 # 33
-  0.8700000000000000    0.1300000000000000    0.5250000000000000 # 34
-  0.5366666666666666    0.4633333333333334    0.8583333333333334 # 35
-  0.2033333333333334    0.7966666666666667    0.1916666666666667 # 36
-  0.1300000000000000    0.2600000000000000    0.4750000000000000 # 37
-  0.7966666666666667    0.5933333333333334    0.8083333333333333 # 38
-  0.4633333333333334    0.9266666666666665    0.1416666666666667 # 39
-  0.8700000000000000    0.7400000000000000    0.5250000000000000 # 310
-  0.5366666666666666    0.0733333333333333    0.8583333333333334 # 311
-  0.2033333333333334    0.4066666666666667    0.1916666666666667 # 312
-  0.7400000000000000    0.8700000000000000    0.4750000000000000 # 313
-  0.4066666666666667    0.2033333333333334    0.8083333333333333 # 314
-  0.0733333333333333    0.5366666666666666    0.1416666666666667 # 315
-  0.2600000000000000    0.1300000000000000    0.5250000000000000 # 316
-  0.9266666666666665    0.4633333333333334    0.8583333333333334 # 317
-  0.5933333333333334    0.7966666666666667    0.1916666666666667 # 318
diff --git a/test/functional/python/data/trigonal/POSCAR-167 b/test/functional/python/data/trigonal/POSCAR-167
deleted file mode 100644
index e09f7603d..000000000
--- a/test/functional/python/data/trigonal/POSCAR-167
+++ /dev/null
@@ -1,271 +0,0 @@
-$cell vectors
-1.0
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- 36 72 72 84
-Direct
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-  0.1782333333333329    0.8203666666666667    0.8656666666666667 # K3
-  0.1550999999999998    0.8462999999999998    0.8009999999999999 # K4
-  0.8217666666666666    0.1796333333333335    0.1343333333333333 # K5
-  0.4884333333333332    0.5129666666666667    0.4676666666666666 # K6
-  0.8462999999999999    0.6912000000000000    0.1990000000000000 # K7
-  0.5129666666666665    0.0245333333333332    0.5323333333333333 # K8
-  0.1796333333333334    0.3578666666666669    0.8656666666666667 # K9
-  0.1537000000000000    0.3088000000000000    0.8009999999999999 # K10
-  0.8203666666666665    0.6421333333333332    0.1343333333333333 # K11
-  0.4870333333333334    0.9754666666666668    0.4676666666666666 # K12
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-  0.9754666666666663    0.4884333333333334    0.5323333333333333 # K14
-  0.6421333333333329    0.8217666666666665    0.8656666666666667 # K15
-  0.6911999999999999    0.8449000000000002    0.8009999999999999 # K16
-  0.3578666666666665    0.1782333333333334    0.1343333333333333 # K17
-  0.0245333333333330    0.5115666666666665    0.4676666666666666 # K18
-  0.6911999999999999    0.8462999999999998    0.3009999999999999 # K19
-  0.3578666666666668    0.1796333333333335    0.6343333333333333 # K20
-  0.0245333333333334    0.5129666666666667    0.9676666666666668 # K21
-  0.3088000000000000    0.1537000000000002    0.6990000000000001 # K22
-  0.9754666666666667    0.4870333333333334    0.0323333333333333 # K23
-  0.6421333333333332    0.8203666666666667    0.3656666666666667 # K24
-  0.1550999999999997    0.3088000000000000    0.3009999999999999 # K25
-  0.8217666666666666    0.6421333333333332    0.6343333333333333 # K26
-  0.4884333333333331    0.9754666666666668    0.9676666666666668 # K27
-  0.8448999999999997    0.6912000000000000    0.6990000000000001 # K28
-  0.5115666666666663    0.0245333333333332    0.0323333333333333 # K29
-  0.1782333333333332    0.3578666666666669    0.3656666666666667 # K30
-  0.1537000000000003    0.8449000000000002    0.3009999999999999 # K31
-  0.8203666666666662    0.1782333333333334    0.6343333333333333 # K32
-  0.4870333333333329    0.5115666666666665    0.9676666666666668 # K33
-  0.8462999999999999    0.1551000000000003    0.6990000000000001 # K34
-  0.5129666666666665    0.4884333333333334    0.0323333333333333 # K35
-  0.1796333333333330    0.8217666666666665    0.3656666666666667 # K36
-  0.1710000000000001    1.0981000000000005    0.0361000000000000 # P1
-  0.1032000000000002    1.2688000000000001    0.0094000000000001 # P2
-  0.8376666666666667    0.4314333333333336    0.3694333333333333 # P3
-  0.7698666666666668    0.6021333333333334    0.3427333333333333 # P4
-  0.5043333333333334    0.7647666666666669    0.7027666666666669 # P5
-  0.4365333333333329    0.9354666666666666    0.6760666666666667 # P6
- -0.1710000000000000    0.9019000000000000   -0.0361000000000000 # P7
- -0.1032000000000002    0.7311999999999999   -0.0093999999999999 # P8
-  0.4956666666666666    0.2352333333333332    0.2972333333333333 # P9
-  0.5634666666666667    0.0645333333333335    0.3239333333333333 # P10
-  0.1623333333333335    0.5685666666666670    0.6305666666666668 # P11
-  0.2301333333333332    0.3978666666666666    0.6572666666666668 # P12
- -0.0981000000000001    1.0729000000000002    0.0361000000000000 # P13
- -0.2687999999999997    0.8344000000000003    0.0094000000000001 # P14
-  0.5685666666666662    0.4062333333333332    0.3694333333333333 # P15
-  0.3978666666666664    0.1677333333333333    0.3427333333333333 # P16
-  0.2352333333333332    0.7395666666666669    0.7027666666666669 # P17
-  0.0645333333333333    0.5010666666666670    0.6760666666666667 # P18
-  0.0981000000000002    0.9271000000000000   -0.0361000000000000 # P19
-  0.2687999999999997    1.1656000000000000   -0.0093999999999999 # P20
-  0.7647666666666663    0.2604333333333331    0.2972333333333333 # P21
-  0.9354666666666667    0.4989333333333337    0.3239333333333333 # P22
-  0.4314333333333331    0.5937666666666668    0.6305666666666668 # P23
-  0.6021333333333331    0.8322666666666668    0.6572666666666668 # P24
- -0.0728999999999999    0.8290000000000001    0.0361000000000000 # P25
-  0.1656000000000001    0.8968000000000003    0.0094000000000001 # P26
-  0.5937666666666662    0.1623333333333332    0.3694333333333333 # P27
-  0.8322666666666668    0.2301333333333333    0.3427333333333333 # P28
-  0.2604333333333331    0.4956666666666668    0.7027666666666669 # P29
-  0.4989333333333332    0.5634666666666664    0.6760666666666667 # P30
-  0.0729000000000004    1.1710000000000003   -0.0361000000000000 # P31
- -0.1655999999999997    1.1031999999999997   -0.0093999999999999 # P32
-  0.7395666666666664    0.5043333333333332    0.2972333333333333 # P33
-  0.5010666666666668    0.4365333333333336    0.3239333333333333 # P34
-  0.4062333333333332    0.8376666666666668    0.6305666666666668 # P35
-  0.1677333333333332    0.7698666666666667    0.6572666666666668 # P36
-  0.0728999999999999   -0.0980999999999999    0.4639000000000000 # P37
- -0.1655999999999998   -0.2687999999999997    0.4906000000000001 # P38
-  0.7395666666666664    0.2352333333333332    0.7972333333333335 # P39
-  0.5010666666666668    0.0645333333333335    0.8239333333333335 # P40
-  0.4062333333333333    0.5685666666666670    0.1305666666666667 # P41
-  0.1677333333333333    0.3978666666666666    0.1572666666666666 # P42
- -0.0729000000000004    0.0980999999999999    0.5361000000000000 # P43
-  0.1655999999999998    0.2687999999999997    0.5094000000000001 # P44
-  0.5937666666666664    0.4314333333333336    0.8694333333333333 # P45
-  0.8322666666666666    0.6021333333333334    0.8427333333333334 # P46
-  0.2604333333333335    0.7647666666666669    0.2027666666666666 # P47
-  0.4989333333333332    0.9354666666666666    0.1760666666666667 # P48
- -0.1710000000000000   -0.0729000000000001    0.4639000000000000 # P49
- -0.1032000000000002    0.1655999999999999    0.4906000000000001 # P50
-  0.4956666666666666    0.2604333333333331    0.7972333333333335 # P51
-  0.5634666666666668    0.4989333333333337    0.8239333333333335 # P52
-  0.1623333333333334    0.5937666666666668    0.1305666666666667 # P53
-  0.2301333333333332    0.8322666666666668    0.1572666666666666 # P54
-  0.1709999999999999    0.0729000000000001    0.5361000000000000 # P55
-  0.1032000000000002   -0.1655999999999999    0.5094000000000001 # P56
-  0.8376666666666664    0.4062333333333332    0.8694333333333333 # P57
-  0.7698666666666668    0.1677333333333333    0.8427333333333334 # P58
-  0.5043333333333333    0.7395666666666669    0.2027666666666666 # P59
-  0.4365333333333336    0.5010666666666670    0.1760666666666667 # P60
-  0.0980999999999999    0.1710000000000000    0.4639000000000000 # P61
-  0.2687999999999998    0.1031999999999999    0.4906000000000001 # P62
-  0.7647666666666665    0.5043333333333332    0.7972333333333335 # P63
-  0.9354666666666667    0.4365333333333336    0.8239333333333335 # P64
-  0.4314333333333332    0.8376666666666668    0.1305666666666667 # P65
-  0.6021333333333331    0.7698666666666667    0.1572666666666666 # P66
- -0.0980999999999999   -0.1710000000000000    0.5361000000000000 # P67
- -0.2688000000000002   -0.1031999999999999    0.5094000000000001 # P68
-  0.5685666666666661    0.1623333333333332    0.8694333333333333 # P69
-  0.3978666666666664    0.2301333333333333    0.8427333333333334 # P70
-  0.2352333333333335    0.4956666666666668    0.2027666666666666 # P71
-  0.0645333333333334    0.5634666666666664    0.1760666666666667 # P72
-  0.2541999999999998    1.2113000000000000    0.0616000000000001 # S1
-  0.2188000000000001    1.4598000000000002    0.0040000000000000 # S2
-  0.9208666666666663    0.5446333333333333    0.3949333333333333 # S3
-  0.8854666666666665    0.7931333333333332    0.3373333333333333 # S4
-  0.5875333333333331    0.8779666666666669    0.7282666666666668 # S5
-  0.5521333333333334    1.1264666666666669    0.6706666666666667 # S6
- -0.2541999999999996    0.7887000000000001   -0.0616000000000000 # S7
- -0.2188000000000001    0.5401999999999999   -0.0040000000000000 # S8
-  0.4124666666666663    0.1220333333333332    0.2717333333333334 # S9
-  0.4478666666666665   -0.1264666666666669    0.3293333333333334 # S10
-  0.0791333333333332    0.4553666666666669    0.6050666666666666 # S11
-  0.1145333333333334    0.2068666666666668    0.6626666666666667 # S12
- -0.2113000000000000    1.0428999999999999    0.0616000000000001 # S13
- -0.4597999999999998    0.7590000000000003    0.0040000000000000 # S14
-  0.4553666666666664    0.3762333333333331    0.3949333333333333 # S15
-  0.2068666666666666    0.0923333333333333    0.3373333333333333 # S16
-  0.1220333333333334    0.7095666666666669    0.7282666666666668 # S17
- -0.1264666666666668    0.4256666666666666    0.6706666666666667 # S18
-  0.2113000000000001    0.9571000000000001   -0.0616000000000000 # S19
-  0.4598000000000001    1.2410000000000003   -0.0040000000000000 # S20
-  0.8779666666666668    0.2904333333333332    0.2717333333333334 # S21
-  1.1264666666666667    0.5743333333333336    0.3293333333333334 # S22
-  0.5446333333333330    0.6237666666666669    0.6050666666666666 # S23
-  0.7931333333333331    0.9076666666666666    0.6626666666666667 # S24
- -0.0428999999999997    0.7458000000000001    0.0616000000000001 # S25
-  0.2410000000000001    0.7812000000000003    0.0040000000000000 # S26
-  0.6237666666666662    0.0791333333333332    0.3949333333333333 # S27
-  0.9076666666666667    0.1145333333333334    0.3373333333333333 # S28
-  0.2904333333333332    0.4124666666666669    0.7282666666666668 # S29
-  0.5743333333333333    0.4478666666666666    0.6706666666666667 # S30
-  0.0429000000000003    1.2542000000000002   -0.0616000000000000 # S31
- -0.2410000000000002    1.2187999999999997   -0.0040000000000000 # S32
-  0.7095666666666668    0.5875333333333331    0.2717333333333334 # S33
-  0.4256666666666667    0.5521333333333334    0.3293333333333334 # S34
-  0.3762333333333333    0.9208666666666671    0.6050666666666666 # S35
-  0.0923333333333333    0.8854666666666666    0.6626666666666667 # S36
-  0.0429000000000002   -0.2113000000000000    0.4384000000000001 # S37
- -0.2410000000000001   -0.4598000000000002    0.4960000000000001 # S38
-  0.7095666666666661    0.1220333333333332    0.7717333333333334 # S39
-  0.4256666666666665   -0.1264666666666669    0.8293333333333334 # S40
-  0.3762333333333336    0.4553666666666669    0.1050666666666667 # S41
-  0.0923333333333333    0.2068666666666668    0.1626666666666667 # S42
- -0.0429000000000002    0.2113000000000000    0.5616000000000000 # S43
-  0.2410000000000002    0.4598000000000002    0.5040000000000001 # S44
-  0.6237666666666665    0.5446333333333333    0.8949333333333335 # S45
-  0.9076666666666662    0.7931333333333332    0.8373333333333335 # S46
-  0.2904333333333333    0.8779666666666669    0.2282666666666666 # S47
-  0.5743333333333334    1.1264666666666669    0.1706666666666667 # S48
- -0.2542000000000003   -0.0429000000000000    0.4384000000000001 # S49
- -0.2187999999999997    0.2410000000000004    0.4960000000000001 # S50
-  0.4124666666666663    0.2904333333333332    0.7717333333333334 # S51
-  0.4478666666666664    0.5743333333333336    0.8293333333333334 # S52
-  0.0791333333333337    0.6237666666666669    0.1050666666666667 # S53
-  0.1145333333333334    0.9076666666666666    0.1626666666666667 # S54
-  0.2541999999999998    0.0429000000000000    0.5616000000000000 # S55
-  0.2187999999999999   -0.2409999999999999    0.5040000000000001 # S56
-  0.9208666666666664    0.3762333333333331    0.8949333333333335 # S57
-  0.8854666666666666    0.0923333333333333    0.8373333333333335 # S58
-  0.5875333333333332    0.7095666666666669    0.2282666666666666 # S59
-  0.5521333333333330    0.4256666666666666    0.1706666666666667 # S60
-  0.2113000000000000    0.2542000000000000    0.4384000000000001 # S61
-  0.4598000000000000    0.2187999999999998    0.4960000000000001 # S62
-  0.8779666666666665    0.5875333333333331    0.7717333333333334 # S63
-  1.1264666666666663    0.5521333333333334    0.8293333333333334 # S64
-  0.5446333333333335    0.9208666666666671    0.1050666666666667 # S65
-  0.7931333333333329    0.8854666666666666    0.1626666666666667 # S66
- -0.2113000000000000   -0.2542000000000000    0.5616000000000000 # S67
- -0.4598000000000000   -0.2187999999999998    0.5040000000000001 # S68
-  0.4553666666666666    0.0791333333333332    0.8949333333333335 # S69
-  0.2068666666666666    0.1145333333333334    0.8373333333333335 # S70
-  0.1220333333333335    0.4124666666666669    0.2282666666666666 # S71
- -0.1264666666666664    0.4478666666666666    0.1706666666666667 # S72
-  0.0000000000000000    1.0000000000000000    0.0382000000000000 # N1
-  0.1874000000000002    1.1866000000000001    0.0124999999999999 # N2
-  0.2217000000000001    0.9989999999999999    0.0299000000000000 # N3
-  0.6666666666666665    0.3333333333333331    0.3715333333333334 # N4
-  0.8540666666666666    0.5199333333333338    0.3458333333333333 # N5
-  0.8883666666666667    0.3323333333333334    0.3632333333333334 # N6
-  0.3333333333333334    0.6666666666666669    0.7048666666666669 # N7
-  0.5207333333333330    0.8532666666666668    0.6791666666666667 # N8
-  0.5550333333333329    0.6656666666666666    0.6965666666666668 # N9
-  0.0000000000000000    1.0000000000000000   -0.0382000000000000 # N10
- -0.1873999999999996    0.8134000000000002   -0.0124999999999999 # N11
- -0.2216999999999995    1.0010000000000003   -0.0299000000000000 # N12
-  0.6666666666666666    0.3333333333333331    0.2951333333333333 # N13
-  0.4792666666666664    0.1467333333333332    0.3208333333333334 # N14
-  0.4449666666666665    0.3343333333333334    0.3034333333333333 # N15
-  0.1459333333333333    0.4800666666666669    0.6541666666666666 # N16
-  0.1116333333333332    0.6676666666666666    0.6367666666666668 # N17
- -0.1865999999999995    1.0008000000000001    0.0124999999999999 # N18
-  0.0009999999999999    1.2227000000000003    0.0299000000000000 # N19
-  0.4800666666666664    0.3341333333333333    0.3458333333333333 # N20
-  0.6676666666666664    0.5560333333333335    0.3632333333333334 # N21
-  0.1467333333333331    0.6674666666666664    0.6791666666666667 # N22
-  0.3343333333333330    0.8893666666666666    0.6965666666666668 # N23
-  0.1866000000000000    0.9991999999999999   -0.0124999999999999 # N24
- -0.0009999999999997    0.7773000000000003   -0.0299000000000000 # N25
-  0.8532666666666664    0.3325333333333335    0.3208333333333334 # N26
-  0.6656666666666665    0.1106333333333334    0.3034333333333333 # N27
-  0.5199333333333334    0.6658666666666667    0.6541666666666666 # N28
-  0.3323333333333331    0.4439666666666666    0.6367666666666668 # N29
- -0.0008000000000003    0.8125999999999998    0.0124999999999999 # N30
- -0.2226999999999998    0.7783000000000000    0.0299000000000000 # N31
-  0.6658666666666667    0.1459333333333336    0.3458333333333333 # N32
-  0.4439666666666666    0.1116333333333332    0.3632333333333334 # N33
-  0.3325333333333332    0.4792666666666667    0.6791666666666667 # N34
-  0.1106333333333335    0.4449666666666669    0.6965666666666668 # N35
-  0.0008000000000000    1.1874000000000000   -0.0124999999999999 # N36
-  0.2227000000000003    1.2217000000000000   -0.0299000000000000 # N37
-  0.6674666666666668    0.5207333333333334    0.3208333333333334 # N38
-  0.8893666666666665    0.5550333333333332    0.3034333333333333 # N39
-  0.3333333333333334    0.6666666666666669    0.6284666666666668 # N40
-  0.3341333333333330    0.8540666666666669    0.6541666666666666 # N41
-  0.5560333333333333    0.8883666666666669    0.6367666666666668 # N42
- -0.0000000000000002    0.0000000000000000    0.4618000000000000 # N43
-  0.0008000000000000   -0.1866000000000000    0.4875000000000000 # N44
-  0.2226999999999999    0.0009999999999998    0.4701000000000001 # N45
-  0.6666666666666664    0.3333333333333331    0.7951333333333332 # N46
-  0.6674666666666663    0.1467333333333332    0.8208333333333334 # N47
-  0.8893666666666667    0.3343333333333334    0.8034333333333334 # N48
-  0.3333333333333332    0.6666666666666669    0.1284666666666666 # N49
-  0.3341333333333335    0.4800666666666669    0.1541666666666666 # N50
-  0.5560333333333333    0.6676666666666666    0.1367666666666666 # N51
- -0.0000000000000002    0.0000000000000000    0.5382000000000000 # N52
- -0.0008000000000000    0.1866000000000000    0.5125000000000001 # N53
- -0.2226999999999998   -0.0009999999999998    0.5299000000000000 # N54
-  0.6666666666666663    0.3333333333333331    0.8715333333333334 # N55
-  0.6658666666666668    0.5199333333333338    0.8458333333333335 # N56
-  0.4439666666666667    0.3323333333333334    0.8632333333333334 # N57
-  0.3333333333333331    0.6666666666666669    0.2048666666666667 # N58
-  0.3325333333333333    0.8532666666666668    0.1791666666666667 # N59
-  0.1106333333333333    0.6656666666666666    0.1965666666666667 # N60
- -0.1873999999999999   -0.0008000000000001    0.4875000000000000 # N61
- -0.2217000000000001   -0.2227000000000003    0.4701000000000001 # N62
-  0.4792666666666663    0.3325333333333335    0.8208333333333334 # N63
-  0.4449666666666663    0.1106333333333334    0.8034333333333334 # N64
-  0.1459333333333335    0.6658666666666667    0.1541666666666666 # N65
-  0.1116333333333333    0.4439666666666666    0.1367666666666666 # N66
-  0.1874000000000000    0.0008000000000001    0.5125000000000001 # N67
-  0.2217000000000000    0.2227000000000003    0.5299000000000000 # N68
-  0.8540666666666663    0.3341333333333333    0.8458333333333335 # N69
-  0.8883666666666665    0.5560333333333335    0.8632333333333334 # N70
-  0.5207333333333330    0.6674666666666664    0.1791666666666667 # N71
-  0.5550333333333332    0.8893666666666666    0.1965666666666667 # N72
-  0.1866000000000002    0.1874000000000001    0.4875000000000000 # N73
- -0.0010000000000003    0.2217000000000000    0.4701000000000001 # N74
-  0.8532666666666663    0.5207333333333334    0.8208333333333334 # N75
-  0.6656666666666663    0.5550333333333332    0.8034333333333334 # N76
-  0.5199333333333334    0.8540666666666669    0.1541666666666666 # N77
-  0.3323333333333331    0.8883666666666669    0.1367666666666666 # N78
- -0.1866000000000001   -0.1874000000000001    0.5125000000000001 # N79
-  0.0009999999999998   -0.2217000000000000    0.5299000000000000 # N80
-  0.4800666666666667    0.1459333333333336    0.8458333333333335 # N81
-  0.6676666666666663    0.1116333333333332    0.8632333333333334 # N82
-  0.1467333333333333    0.4792666666666667    0.1791666666666667 # N83
-  0.3343333333333332    0.4449666666666669    0.1965666666666667 # N84
diff --git a/test/functional/python/data/trigonal/POSCAR-167-2 b/test/functional/python/data/trigonal/POSCAR-167-2
deleted file mode 100644
index af20e51c9..000000000
--- a/test/functional/python/data/trigonal/POSCAR-167-2
+++ /dev/null
@@ -1,133 +0,0 @@
-$cell vectors
-1.0
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- 18 18 90
-Direct
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-  0.6666666666666667    0.3333333333333331    0.3333333333333331 # Ba3
-  0.6666666666666667    0.3333333333333331    0.4970333333333334 # Ba4
-  0.3333333333333332    0.6666666666666667    0.6666666666666666 # Ba5
-  0.3333333333333332    0.6666666666666667    0.8303666666666667 # Ba6
-  0.0000000000000000    0.0000000000000000    0.8362999999999998 # Ba7
-  0.6666666666666667    0.3333333333333331    0.1696333333333333 # Ba8
-  0.3333333333333332    0.6666666666666667    0.5029666666666667 # Ba9
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-  0.0000000000000000    0.0000000000000000    0.3363000000000000 # Ba11
-  0.6666666666666667    0.3333333333333331    0.8333333333333333 # Ba12
-  0.6666666666666667    0.3333333333333331    0.6696333333333333 # Ba13
-  0.3333333333333332    0.6666666666666667    0.1666666666666667 # Ba14
-  0.3333333333333332    0.6666666666666667    0.0029666666666666 # Ba15
-  0.0000000000000000    0.0000000000000000    0.6637000000000001 # Ba16
-  0.6666666666666667    0.3333333333333331    0.9970333333333331 # Ba17
-  0.3333333333333332    0.6666666666666667    0.3303666666666667 # Ba18
-  0.3461000000000001    0.0000000000000000    0.2500000000000001 # Ru1
-  0.0127666666666668    0.3333333333333331    0.5833333333333334 # Ru2
-  0.6794333333333333    0.6666666666666667    0.9166666666666667 # Ru3
-  0.6539000000000000    0.0000000000000000    0.7499999999999998 # Ru4
-  0.3205666666666667    0.3333333333333331    0.0833333333333333 # Ru5
-  0.9872333333333339    0.6666666666666667    0.4166666666666666 # Ru6
-  0.0000000000000000    0.3461000000000003    0.2500000000000001 # Ru7
-  0.6666666666666669    0.6794333333333334    0.5833333333333334 # Ru8
-  0.3333333333333336    0.0127666666666666    0.9166666666666667 # Ru9
-  0.0000000000000002    0.6539000000000003    0.7499999999999998 # Ru10
-  0.6666666666666670    0.9872333333333332    0.0833333333333333 # Ru11
-  0.3333333333333333    0.3205666666666664    0.4166666666666666 # Ru12
-  0.6539000000000003    0.6539000000000003    0.2500000000000001 # Ru13
-  0.3205666666666668    0.9872333333333332    0.5833333333333334 # Ru14
-  0.9872333333333332    0.3205666666666664    0.9166666666666667 # Ru15
-  0.3461000000000001    0.3461000000000003    0.7499999999999998 # Ru16
-  0.0127666666666668    0.6794333333333334    0.0833333333333333 # Ru17
-  0.6794333333333336    0.0127666666666666    0.4166666666666666 # Ru18
-  0.1706000000000000    0.0000000000000000    0.2500000000000001 # O1
-  0.4376999999999999    0.0040999999999999    0.1910000000000000 # O2
-  0.4593999999999998    0.2345999999999998    0.2502000000000000 # O3
- -0.1627333333333333    0.3333333333333331    0.5833333333333334 # O4
-  0.1043666666666669    0.3374333333333336    0.5243333333333332 # O5
-  0.1260666666666667    0.5679333333333335    0.5835333333333332 # O6
-  0.5039333333333332    0.6666666666666667    0.9166666666666667 # O7
-  0.7710333333333337    0.6707666666666666    0.8576666666666668 # O8
-  0.7927333333333335    0.9012666666666665    0.9168666666666666 # O9
-  0.8294000000000000    0.0000000000000000    0.7499999999999998 # O10
-  0.5623000000000001   -0.0040999999999999    0.8089999999999999 # O11
-  0.5406000000000004   -0.2345999999999998    0.7498000000000000 # O12
-  0.4960666666666668    0.3333333333333331    0.0833333333333333 # O13
-  0.2289666666666668    0.3292333333333332    0.1423333333333333 # O14
-  0.2072666666666665    0.0987333333333333    0.0831333333333333 # O15
-  1.1627333333333332    0.6666666666666667    0.4166666666666666 # O16
-  0.8956333333333333    0.6625666666666667    0.4756666666666667 # O17
-  0.8739333333333337    0.4320666666666669    0.4164666666666667 # O18
-  0.0000000000000002    0.1706000000000000    0.2500000000000001 # O19
- -0.0041000000000000    0.4335999999999997    0.1910000000000000 # O20
- -0.2346000000000000    0.2247999999999999    0.2502000000000000 # O21
-  0.6666666666666671    0.5039333333333331    0.5833333333333334 # O22
-  0.6625666666666670    0.7669333333333334    0.5243333333333332 # O23
-  0.4320666666666668    0.5581333333333330    0.5835333333333332 # O24
-  0.3333333333333335   -0.1627333333333331    0.9166666666666667 # O25
-  0.3292333333333333    0.1002666666666666    0.8576666666666668 # O26
-  0.0987333333333334   -0.1085333333333332    0.9168666666666666 # O27
-  0.0000000000000003    0.8293999999999998    0.7499999999999998 # O28
-  0.0041000000000004    0.5664000000000000    0.8089999999999999 # O29
-  0.2345999999999999    0.7751999999999999    0.7498000000000000 # O30
-  0.6666666666666663    1.1627333333333327    0.0833333333333333 # O31
-  0.6707666666666666    0.8997333333333332    0.1423333333333333 # O32
-  0.9012666666666669    1.1085333333333336    0.0831333333333333 # O33
-  0.3333333333333336    0.4960666666666668    0.4166666666666666 # O34
-  0.3374333333333335    0.2330666666666664    0.4756666666666667 # O35
-  0.5679333333333332    0.4418666666666669    0.4164666666666667 # O36
-  0.8293999999999997    0.8293999999999998    0.2500000000000001 # O37
-  0.5664000000000000    0.5623000000000001    0.1910000000000000 # O38
-  0.7752000000000003    0.5406000000000002    0.2502000000000000 # O39
-  0.4960666666666663    1.1627333333333327    0.5833333333333334 # O40
-  0.2330666666666667    0.8956333333333333    0.5243333333333332 # O41
-  0.4418666666666669    0.8739333333333332    0.5835333333333332 # O42
-  1.1627333333333338    0.4960666666666668    0.9166666666666667 # O43
-  0.8997333333333332    0.2289666666666665    0.8576666666666668 # O44
-  1.1085333333333338    0.2072666666666664    0.9168666666666666 # O45
-  0.1706000000000003    0.1706000000000000    0.7499999999999998 # O46
-  0.4335999999999999    0.4376999999999996    0.8089999999999999 # O47
-  0.2247999999999997    0.4593999999999996    0.7498000000000000 # O48
- -0.1627333333333336    0.5039333333333331    0.0833333333333333 # O49
-  0.1002666666666668    0.7710333333333332    0.1423333333333333 # O50
- -0.1085333333333333    0.7927333333333334    0.0831333333333333 # O51
-  0.5039333333333336   -0.1627333333333331    0.4166666666666666 # O52
-  0.7669333333333332    0.1043666666666666    0.4756666666666667 # O53
-  0.5581333333333336    0.1260666666666666    0.4164666666666667 # O54
-  0.4336000000000000   -0.0040999999999999    0.3089999999999999 # O55
-  0.2248000000000001   -0.2345999999999998    0.2498000000000000 # O56
-  0.1002666666666667    0.3292333333333332    0.6423333333333334 # O57
- -0.1085333333333333    0.0987333333333333    0.5831333333333333 # O58
-  0.7669333333333337    0.6625666666666667    0.9756666666666666 # O59
-  0.5581333333333338    0.4320666666666669    0.9164666666666667 # O60
-  0.5664000000000001    0.0040999999999999    0.6910000000000001 # O61
-  0.7752000000000001    0.2345999999999998    0.7502000000000001 # O62
-  0.2330666666666671    0.3374333333333336    0.0243333333333334 # O63
-  0.4418666666666670    0.5679333333333335    0.0835333333333334 # O64
-  0.8997333333333333    0.6707666666666666    0.3576666666666667 # O65
-  1.1085333333333334    0.9012666666666665    0.4168666666666667 # O66
-  0.5622999999999999    0.5664000000000000    0.3089999999999999 # O67
-  0.5406000000000002    0.7751999999999999    0.2498000000000000 # O68
-  0.2289666666666671    0.8997333333333332    0.6423333333333334 # O69
-  0.2072666666666671    1.1085333333333336    0.5831333333333333 # O70
-  0.8956333333333335    0.2330666666666664    0.9756666666666666 # O71
-  0.8739333333333336    0.4418666666666669    0.9164666666666667 # O72
-  0.4377000000000000    0.4335999999999997    0.6910000000000001 # O73
-  0.4594000000000003    0.2247999999999999    0.7502000000000001 # O74
-  0.1043666666666665    0.7669333333333334    0.0243333333333334 # O75
-  0.1260666666666664    0.5581333333333330    0.0835333333333334 # O76
-  0.7710333333333335    0.1002666666666666    0.3576666666666667 # O77
-  0.7927333333333332   -0.1085333333333332    0.4168666666666667 # O78
-  0.0041000000000000    0.4376999999999996    0.3089999999999999 # O79
-  0.2345999999999997    0.4593999999999996    0.2498000000000000 # O80
-  0.6707666666666672    0.7710333333333332    0.6423333333333334 # O81
-  0.9012666666666669    0.7927333333333334    0.5831333333333333 # O82
-  0.3374333333333334    0.1043666666666666    0.9756666666666666 # O83
-  0.5679333333333336    0.1260666666666666    0.9164666666666667 # O84
- -0.0040999999999997    0.5623000000000001    0.6910000000000001 # O85
- -0.2345999999999999    0.5406000000000002    0.7502000000000001 # O86
-  0.6625666666666666    0.8956333333333333    0.0243333333333334 # O87
-  0.4320666666666669    0.8739333333333332    0.0835333333333334 # O88
-  0.3292333333333334    0.2289666666666665    0.3576666666666667 # O89
-  0.0987333333333332    0.2072666666666664    0.4168666666666667 # O90
diff --git a/test/functional/python/data/trigonal/POSCAR-167-3 b/test/functional/python/data/trigonal/POSCAR-167-3
deleted file mode 100644
index 76a0ec7d5..000000000
--- a/test/functional/python/data/trigonal/POSCAR-167-3
+++ /dev/null
@@ -1,37 +0,0 @@
-$cell vectors
-1.0
-  4.9491976711946686    0.0000000000000000    0.0000000000000000
- -2.4745988355973312    4.2861309116053663    0.0000000000000000
-  0.0000000000000000    0.0000000000000000   13.9979934133562907
- 12 18
-Direct
-  0.0000000000000000    0.0000000000000000    0.3463000000000001 # V1
-  0.0000000000000000    0.0000000000000000    0.1537000000000001 # V2
-  0.0000000000000000    0.0000000000000000    0.6536999999999998 # V3
-  0.0000000000000000    0.0000000000000000    0.8462999999999999 # V4
-  0.6666666666666671    0.3333333333333338    0.6796333333333332 # V5
-  0.6666666666666671    0.3333333333333338    0.4870333333333332 # V6
-  0.6666666666666671    0.3333333333333338    0.9870333333333333 # V7
-  0.6666666666666671    0.3333333333333338    0.1796333333333334 # V8
-  0.3333333333333328    0.6666666666666663    0.0129666666666667 # V9
-  0.3333333333333328    0.6666666666666663    0.8203666666666666 # V10
-  0.3333333333333328    0.6666666666666663    0.3203666666666668 # V11
-  0.3333333333333328    0.6666666666666663    0.5129666666666669 # V12
-  0.3122000000000004    0.0000000000000000    0.2499999999999999 # O1
- -0.0000000000000006    0.3121999999999995    0.2499999999999999 # O2
-  0.6877999999999994    0.6877999999999992    0.2499999999999999 # O3
-  0.6877999999999994    0.0000000000000000    0.7500000000000000 # O4
- -0.0000000000000001    0.6877999999999992    0.7500000000000000 # O5
-  0.3121999999999998    0.3121999999999995    0.7500000000000000 # O6
-  0.9788666666666663    0.3333333333333338    0.5833333333333330 # O7
-  0.6666666666666665    0.6455333333333333    0.5833333333333330 # O8
-  0.3544666666666668    0.0211333333333330    0.5833333333333330 # O9
-  0.3544666666666667    0.3333333333333338    0.0833333333333332 # O10
-  0.6666666666666662    0.0211333333333330    0.0833333333333332 # O11
-  0.9788666666666659    0.6455333333333333    0.0833333333333332 # O12
-  0.6455333333333332    0.6666666666666663    0.9166666666666669 # O13
-  0.3333333333333338    0.9788666666666671    0.9166666666666669 # O14
-  0.0211333333333340    0.3544666666666667    0.9166666666666669 # O15
-  0.0211333333333333    0.6666666666666663    0.4166666666666666 # O16
-  0.3333333333333334    0.3544666666666667    0.4166666666666666 # O17
-  0.6455333333333325    0.9788666666666657    0.4166666666666666 # O18
diff --git a/test/functional/python/data/trigonal/unitcell_143.yaml b/test/functional/python/data/trigonal/unitcell_143.yaml
new file mode 100644
index 000000000..b8618dfe5
--- /dev/null
+++ b/test/functional/python/data/trigonal/unitcell_143.yaml
@@ -0,0 +1,21 @@
+space_group:
+  number: 143
+
+unitcell:
+  lattice:
+  - [   10.00000000000000,     0.00000000000000,     0.00000000000000]
+  - [   -5.00000000000000,     8.66025403784439,     0.00000000000000]
+  - [    0.00000000000000,     0.00000000000000,    11.00000000000000]
+  points:
+  - number: 1
+    coordinates: [    0.37199720000000,     0.40875639000000,     0.06329474000000]
+  - number: 2
+    coordinates: [    0.51557400000000,     0.16376790000000,     0.56800529000000]
+  - number: 1
+    coordinates: [   -0.40875639000000,    -0.03675919000000,     0.06329474000000]
+  - number: 2
+    coordinates: [   -0.16376790000000,     0.35180610000000,     0.56800529000000]
+  - number: 1
+    coordinates: [    0.03675919000000,    -0.37199720000000,     0.06329474000000]
+  - number: 2
+    coordinates: [   -0.35180610000000,    -0.51557400000000,     0.56800529000000]
diff --git a/test/functional/python/data/trigonal/unitcell_144.yaml b/test/functional/python/data/trigonal/unitcell_144.yaml
new file mode 100644
index 000000000..d04dff783
--- /dev/null
+++ b/test/functional/python/data/trigonal/unitcell_144.yaml
@@ -0,0 +1,21 @@
+space_group:
+  number: 144
+
+unitcell:
+  lattice:
+  - [   10.00000000000000,     0.00000000000000,     0.00000000000000]
+  - [   -5.00000000000000,     8.66025403784439,     0.00000000000000]
+  - [    0.00000000000000,     0.00000000000000,    11.00000000000000]
+  points:
+  - number: 1
+    coordinates: [    0.37199720000000,     0.40875639000000,     0.06329474000000]
+  - number: 2
+    coordinates: [    0.51557400000000,     0.16376790000000,     0.56800529000000]
+  - number: 1
+    coordinates: [   -0.40875639000000,    -0.03675919000000,     0.39662807333333]
+  - number: 2
+    coordinates: [   -0.16376790000000,     0.35180610000000,     0.90133862333333]
+  - number: 1
+    coordinates: [    0.03675919000000,    -0.37199720000000,     0.72996140666667]
+  - number: 2
+    coordinates: [   -0.35180610000000,    -0.51557400000000,     1.23467195666667]
diff --git a/test/functional/python/data/trigonal/unitcell_145.yaml b/test/functional/python/data/trigonal/unitcell_145.yaml
new file mode 100644
index 000000000..57f311aa2
--- /dev/null
+++ b/test/functional/python/data/trigonal/unitcell_145.yaml
@@ -0,0 +1,21 @@
+space_group:
+  number: 145
+
+unitcell:
+  lattice:
+  - [   10.00000000000000,     0.00000000000000,     0.00000000000000]
+  - [   -5.00000000000000,     8.66025403784439,     0.00000000000000]
+  - [    0.00000000000000,     0.00000000000000,    11.00000000000000]
+  points:
+  - number: 1
+    coordinates: [    0.37199720000000,     0.40875639000000,     0.06329474000000]
+  - number: 2
+    coordinates: [    0.51557400000000,     0.16376790000000,     0.56800529000000]
+  - number: 1
+    coordinates: [   -0.40875639000000,    -0.03675919000000,     0.72996140666667]
+  - number: 2
+    coordinates: [   -0.16376790000000,     0.35180610000000,     1.23467195666667]
+  - number: 1
+    coordinates: [    0.03675919000000,    -0.37199720000000,     0.39662807333333]
+  - number: 2
+    coordinates: [   -0.35180610000000,    -0.51557400000000,     0.90133862333333]
diff --git a/test/functional/python/data/trigonal/unitcell_146.yaml b/test/functional/python/data/trigonal/unitcell_146.yaml
new file mode 100644
index 000000000..3b21cf0f0
--- /dev/null
+++ b/test/functional/python/data/trigonal/unitcell_146.yaml
@@ -0,0 +1,45 @@
+space_group:
+  number: 146
+
+unitcell:
+  lattice:
+  - [   10.00000000000000,     0.00000000000000,     0.00000000000000]
+  - [   -5.00000000000000,     8.66025403784439,     0.00000000000000]
+  - [    0.00000000000000,     0.00000000000000,    11.00000000000000]
+  points:
+  - number: 1
+    coordinates: [    0.37199720000000,     0.40875639000000,     0.06329474000000]
+  - number: 2
+    coordinates: [    0.51557400000000,     0.16376790000000,     0.56800529000000]
+  - number: 1
+    coordinates: [   -0.40875639000000,    -0.03675919000000,     0.06329474000000]
+  - number: 2
+    coordinates: [   -0.16376790000000,     0.35180610000000,     0.56800529000000]
+  - number: 1
+    coordinates: [    0.03675919000000,    -0.37199720000000,     0.06329474000000]
+  - number: 2
+    coordinates: [   -0.35180610000000,    -0.51557400000000,     0.56800529000000]
+  - number: 1
+    coordinates: [    1.03866386666667,     0.74208972333333,     0.39662807333333]
+  - number: 2
+    coordinates: [    1.18224066666667,     0.49710123333333,     0.90133862333333]
+  - number: 1
+    coordinates: [    0.25791027666667,     0.29657414333333,     0.39662807333333]
+  - number: 2
+    coordinates: [    0.50289876666667,     0.68513943333333,     0.90133862333333]
+  - number: 1
+    coordinates: [    0.70342585666667,    -0.03866386666667,     0.39662807333333]
+  - number: 2
+    coordinates: [    0.31486056666667,    -0.18224066666667,     0.90133862333333]
+  - number: 1
+    coordinates: [    0.70533053333333,     1.07542305666667,     0.72996140666667]
+  - number: 2
+    coordinates: [    0.84890733333333,     0.83043456666667,     1.23467195666667]
+  - number: 1
+    coordinates: [   -0.07542305666667,     0.62990747666667,     0.72996140666667]
+  - number: 2
+    coordinates: [    0.16956543333333,     1.01847276666667,     1.23467195666667]
+  - number: 1
+    coordinates: [    0.37009252333333,     0.29466946666667,     0.72996140666667]
+  - number: 2
+    coordinates: [   -0.01847276666667,     0.15109266666667,     1.23467195666667]
diff --git a/test/functional/python/data/trigonal/unitcell_147.yaml b/test/functional/python/data/trigonal/unitcell_147.yaml
new file mode 100644
index 000000000..1d768ab92
--- /dev/null
+++ b/test/functional/python/data/trigonal/unitcell_147.yaml
@@ -0,0 +1,33 @@
+space_group:
+  number: 147
+
+unitcell:
+  lattice:
+  - [   10.00000000000000,     0.00000000000000,     0.00000000000000]
+  - [   -5.00000000000000,     8.66025403784439,     0.00000000000000]
+  - [    0.00000000000000,     0.00000000000000,    11.00000000000000]
+  points:
+  - number: 1
+    coordinates: [    0.37199720000000,     0.40875639000000,     0.06329474000000]
+  - number: 2
+    coordinates: [    0.51557400000000,     0.16376790000000,     0.56800529000000]
+  - number: 1
+    coordinates: [   -0.37199720000000,    -0.40875639000000,    -0.06329474000000]
+  - number: 2
+    coordinates: [   -0.51557400000000,    -0.16376790000000,    -0.56800529000000]
+  - number: 1
+    coordinates: [   -0.40875639000000,    -0.03675919000000,     0.06329474000000]
+  - number: 2
+    coordinates: [   -0.16376790000000,     0.35180610000000,     0.56800529000000]
+  - number: 1
+    coordinates: [    0.40875639000000,     0.03675919000000,    -0.06329474000000]
+  - number: 2
+    coordinates: [    0.16376790000000,    -0.35180610000000,    -0.56800529000000]
+  - number: 1
+    coordinates: [    0.03675919000000,    -0.37199720000000,     0.06329474000000]
+  - number: 2
+    coordinates: [   -0.35180610000000,    -0.51557400000000,     0.56800529000000]
+  - number: 1
+    coordinates: [   -0.03675919000000,     0.37199720000000,    -0.06329474000000]
+  - number: 2
+    coordinates: [    0.35180610000000,     0.51557400000000,    -0.56800529000000]
diff --git a/test/functional/python/data/trigonal/unitcell_148.yaml b/test/functional/python/data/trigonal/unitcell_148.yaml
new file mode 100644
index 000000000..88a105ef1
--- /dev/null
+++ b/test/functional/python/data/trigonal/unitcell_148.yaml
@@ -0,0 +1,81 @@
+space_group:
+  number: 148
+
+unitcell:
+  lattice:
+  - [   10.00000000000000,     0.00000000000000,     0.00000000000000]
+  - [   -5.00000000000000,     8.66025403784439,     0.00000000000000]
+  - [    0.00000000000000,     0.00000000000000,    11.00000000000000]
+  points:
+  - number: 1
+    coordinates: [    0.37199720000000,     0.40875639000000,     0.06329474000000]
+  - number: 2
+    coordinates: [    0.51557400000000,     0.16376790000000,     0.56800529000000]
+  - number: 1
+    coordinates: [   -0.37199720000000,    -0.40875639000000,    -0.06329474000000]
+  - number: 2
+    coordinates: [   -0.51557400000000,    -0.16376790000000,    -0.56800529000000]
+  - number: 1
+    coordinates: [   -0.40875639000000,    -0.03675919000000,     0.06329474000000]
+  - number: 2
+    coordinates: [   -0.16376790000000,     0.35180610000000,     0.56800529000000]
+  - number: 1
+    coordinates: [    0.40875639000000,     0.03675919000000,    -0.06329474000000]
+  - number: 2
+    coordinates: [    0.16376790000000,    -0.35180610000000,    -0.56800529000000]
+  - number: 1
+    coordinates: [    0.03675919000000,    -0.37199720000000,     0.06329474000000]
+  - number: 2
+    coordinates: [   -0.35180610000000,    -0.51557400000000,     0.56800529000000]
+  - number: 1
+    coordinates: [   -0.03675919000000,     0.37199720000000,    -0.06329474000000]
+  - number: 2
+    coordinates: [    0.35180610000000,     0.51557400000000,    -0.56800529000000]
+  - number: 1
+    coordinates: [    1.03866386666667,     0.74208972333333,     0.39662807333333]
+  - number: 2
+    coordinates: [    1.18224066666667,     0.49710123333333,     0.90133862333333]
+  - number: 1
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diff --git a/test/functional/python/data/trigonal/unitcell_149.yaml b/test/functional/python/data/trigonal/unitcell_149.yaml
new file mode 100644
index 000000000..a7943d8fb
--- /dev/null
+++ b/test/functional/python/data/trigonal/unitcell_149.yaml
@@ -0,0 +1,33 @@
+space_group:
+  number: 149
+
+unitcell:
+  lattice:
+  - [   10.00000000000000,     0.00000000000000,     0.00000000000000]
+  - [   -5.00000000000000,     8.66025403784439,     0.00000000000000]
+  - [    0.00000000000000,     0.00000000000000,    11.00000000000000]
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diff --git a/test/functional/python/data/trigonal/unitcell_150.yaml b/test/functional/python/data/trigonal/unitcell_150.yaml
new file mode 100644
index 000000000..a9634eeb9
--- /dev/null
+++ b/test/functional/python/data/trigonal/unitcell_150.yaml
@@ -0,0 +1,33 @@
+space_group:
+  number: 150
+
+unitcell:
+  lattice:
+  - [   10.00000000000000,     0.00000000000000,     0.00000000000000]
+  - [   -5.00000000000000,     8.66025403784439,     0.00000000000000]
+  - [    0.00000000000000,     0.00000000000000,    11.00000000000000]
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diff --git a/test/functional/python/data/trigonal/unitcell_151.yaml b/test/functional/python/data/trigonal/unitcell_151.yaml
new file mode 100644
index 000000000..78bdfcc93
--- /dev/null
+++ b/test/functional/python/data/trigonal/unitcell_151.yaml
@@ -0,0 +1,33 @@
+space_group:
+  number: 151
+
+unitcell:
+  lattice:
+  - [   10.00000000000000,     0.00000000000000,     0.00000000000000]
+  - [   -5.00000000000000,     8.66025403784439,     0.00000000000000]
+  - [    0.00000000000000,     0.00000000000000,    11.00000000000000]
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diff --git a/test/functional/python/data/trigonal/unitcell_152.yaml b/test/functional/python/data/trigonal/unitcell_152.yaml
new file mode 100644
index 000000000..e15f10464
--- /dev/null
+++ b/test/functional/python/data/trigonal/unitcell_152.yaml
@@ -0,0 +1,33 @@
+space_group:
+  number: 152
+
+unitcell:
+  lattice:
+  - [   10.00000000000000,     0.00000000000000,     0.00000000000000]
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diff --git a/test/functional/python/data/trigonal/unitcell_153.yaml b/test/functional/python/data/trigonal/unitcell_153.yaml
new file mode 100644
index 000000000..57c5a7171
--- /dev/null
+++ b/test/functional/python/data/trigonal/unitcell_153.yaml
@@ -0,0 +1,33 @@
+space_group:
+  number: 153
+
+unitcell:
+  lattice:
+  - [   10.00000000000000,     0.00000000000000,     0.00000000000000]
+  - [   -5.00000000000000,     8.66025403784439,     0.00000000000000]
+  - [    0.00000000000000,     0.00000000000000,    11.00000000000000]
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diff --git a/test/functional/python/data/trigonal/unitcell_154.yaml b/test/functional/python/data/trigonal/unitcell_154.yaml
new file mode 100644
index 000000000..5ba8d3f2f
--- /dev/null
+++ b/test/functional/python/data/trigonal/unitcell_154.yaml
@@ -0,0 +1,33 @@
+space_group:
+  number: 154
+
+unitcell:
+  lattice:
+  - [   10.00000000000000,     0.00000000000000,     0.00000000000000]
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diff --git a/test/functional/python/data/trigonal/unitcell_155.yaml b/test/functional/python/data/trigonal/unitcell_155.yaml
new file mode 100644
index 000000000..ab82f3c0b
--- /dev/null
+++ b/test/functional/python/data/trigonal/unitcell_155.yaml
@@ -0,0 +1,81 @@
+space_group:
+  number: 155
+
+unitcell:
+  lattice:
+  - [   10.00000000000000,     0.00000000000000,     0.00000000000000]
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diff --git a/test/functional/python/data/trigonal/unitcell_156.yaml b/test/functional/python/data/trigonal/unitcell_156.yaml
new file mode 100644
index 000000000..df9829dc5
--- /dev/null
+++ b/test/functional/python/data/trigonal/unitcell_156.yaml
@@ -0,0 +1,33 @@
+space_group:
+  number: 156
+
+unitcell:
+  lattice:
+  - [   10.00000000000000,     0.00000000000000,     0.00000000000000]
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diff --git a/test/functional/python/data/trigonal/unitcell_157.yaml b/test/functional/python/data/trigonal/unitcell_157.yaml
new file mode 100644
index 000000000..ea8222e03
--- /dev/null
+++ b/test/functional/python/data/trigonal/unitcell_157.yaml
@@ -0,0 +1,33 @@
+space_group:
+  number: 157
+
+unitcell:
+  lattice:
+  - [   10.00000000000000,     0.00000000000000,     0.00000000000000]
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diff --git a/test/functional/python/data/trigonal/unitcell_158.yaml b/test/functional/python/data/trigonal/unitcell_158.yaml
new file mode 100644
index 000000000..40d9b2663
--- /dev/null
+++ b/test/functional/python/data/trigonal/unitcell_158.yaml
@@ -0,0 +1,33 @@
+space_group:
+  number: 158
+
+unitcell:
+  lattice:
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+  - [   -5.00000000000000,     8.66025403784439,     0.00000000000000]
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diff --git a/test/functional/python/data/trigonal/unitcell_159.yaml b/test/functional/python/data/trigonal/unitcell_159.yaml
new file mode 100644
index 000000000..0631ac058
--- /dev/null
+++ b/test/functional/python/data/trigonal/unitcell_159.yaml
@@ -0,0 +1,33 @@
+space_group:
+  number: 159
+
+unitcell:
+  lattice:
+  - [   10.00000000000000,     0.00000000000000,     0.00000000000000]
+  - [   -5.00000000000000,     8.66025403784439,     0.00000000000000]
+  - [    0.00000000000000,     0.00000000000000,    11.00000000000000]
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diff --git a/test/functional/python/data/trigonal/unitcell_160.yaml b/test/functional/python/data/trigonal/unitcell_160.yaml
new file mode 100644
index 000000000..456993008
--- /dev/null
+++ b/test/functional/python/data/trigonal/unitcell_160.yaml
@@ -0,0 +1,81 @@
+space_group:
+  number: 160
+
+unitcell:
+  lattice:
+  - [   10.00000000000000,     0.00000000000000,     0.00000000000000]
+  - [   -5.00000000000000,     8.66025403784439,     0.00000000000000]
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diff --git a/test/functional/python/data/trigonal/unitcell_161.yaml b/test/functional/python/data/trigonal/unitcell_161.yaml
new file mode 100644
index 000000000..6d3a17a86
--- /dev/null
+++ b/test/functional/python/data/trigonal/unitcell_161.yaml
@@ -0,0 +1,81 @@
+space_group:
+  number: 161
+
+unitcell:
+  lattice:
+  - [   10.00000000000000,     0.00000000000000,     0.00000000000000]
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diff --git a/test/functional/python/data/trigonal/unitcell_162.yaml b/test/functional/python/data/trigonal/unitcell_162.yaml
new file mode 100644
index 000000000..19f216d2c
--- /dev/null
+++ b/test/functional/python/data/trigonal/unitcell_162.yaml
@@ -0,0 +1,57 @@
+space_group:
+  number: 162
+
+unitcell:
+  lattice:
+  - [   10.00000000000000,     0.00000000000000,     0.00000000000000]
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diff --git a/test/functional/python/data/trigonal/unitcell_163.yaml b/test/functional/python/data/trigonal/unitcell_163.yaml
new file mode 100644
index 000000000..ff7838e72
--- /dev/null
+++ b/test/functional/python/data/trigonal/unitcell_163.yaml
@@ -0,0 +1,57 @@
+space_group:
+  number: 163
+
+unitcell:
+  lattice:
+  - [   10.00000000000000,     0.00000000000000,     0.00000000000000]
+  - [   -5.00000000000000,     8.66025403784439,     0.00000000000000]
+  - [    0.00000000000000,     0.00000000000000,    11.00000000000000]
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diff --git a/test/functional/python/data/trigonal/unitcell_164.yaml b/test/functional/python/data/trigonal/unitcell_164.yaml
new file mode 100644
index 000000000..1aca2e9a1
--- /dev/null
+++ b/test/functional/python/data/trigonal/unitcell_164.yaml
@@ -0,0 +1,57 @@
+space_group:
+  number: 164
+
+unitcell:
+  lattice:
+  - [   10.00000000000000,     0.00000000000000,     0.00000000000000]
+  - [   -5.00000000000000,     8.66025403784439,     0.00000000000000]
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diff --git a/test/functional/python/data/trigonal/unitcell_165.yaml b/test/functional/python/data/trigonal/unitcell_165.yaml
new file mode 100644
index 000000000..d22e94c86
--- /dev/null
+++ b/test/functional/python/data/trigonal/unitcell_165.yaml
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diff --git a/test/functional/python/data/trigonal/unitcell_166.yaml b/test/functional/python/data/trigonal/unitcell_166.yaml
new file mode 100644
index 000000000..fa03d9cad
--- /dev/null
+++ b/test/functional/python/data/trigonal/unitcell_166.yaml
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diff --git a/test/functional/python/data/trigonal/unitcell_167.yaml b/test/functional/python/data/trigonal/unitcell_167.yaml
new file mode 100644
index 000000000..4eb8d6437
--- /dev/null
+++ b/test/functional/python/data/trigonal/unitcell_167.yaml
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diff --git a/test/functional/python/data/virtual_structure/POSCAR-111-221-11 b/test/functional/python/data/virtual_structure/POSCAR-111-221-11
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deleted file mode 100644
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diff --git a/test/functional/python/data/virtual_structure/POSCAR-146-230-conv-55 b/test/functional/python/data/virtual_structure/POSCAR-146-230-conv-55
deleted file mode 100644
index 3d5f79cb4..000000000
--- a/test/functional/python/data/virtual_structure/POSCAR-146-230-conv-55
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diff --git a/test/functional/python/data/virtual_structure/POSCAR-15-230-conv-22 b/test/functional/python/data/virtual_structure/POSCAR-15-230-conv-22
deleted file mode 100644
index 809b893c5..000000000
--- a/test/functional/python/data/virtual_structure/POSCAR-15-230-conv-22
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diff --git a/test/functional/python/data/virtual_structure/POSCAR-155-230-prim-17 b/test/functional/python/data/virtual_structure/POSCAR-155-230-prim-17
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deleted file mode 100644
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diff --git a/test/functional/python/data/virtual_structure/POSCAR-2-221-28 b/test/functional/python/data/virtual_structure/POSCAR-2-221-28
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diff --git a/test/functional/python/data/virtual_structure/POSCAR-2-230-conv-57 b/test/functional/python/data/virtual_structure/POSCAR-2-230-conv-57
deleted file mode 100644
index 0e6189755..000000000
--- a/test/functional/python/data/virtual_structure/POSCAR-2-230-conv-57
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diff --git a/test/functional/python/data/virtual_structure/POSCAR-24-230-conv-23 b/test/functional/python/data/virtual_structure/POSCAR-24-230-conv-23
deleted file mode 100644
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diff --git a/test/functional/python/data/virtual_structure/POSCAR-24-230-prim-20 b/test/functional/python/data/virtual_structure/POSCAR-24-230-prim-20
deleted file mode 100644
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diff --git a/test/functional/python/data/virtual_structure/POSCAR-25-221-21 b/test/functional/python/data/virtual_structure/POSCAR-25-221-21
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diff --git a/test/functional/python/data/virtual_structure/POSCAR-43-230-conv-29 b/test/functional/python/data/virtual_structure/POSCAR-43-230-conv-29
deleted file mode 100644
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diff --git a/test/functional/python/data/virtual_structure/POSCAR-43-230-prim-22 b/test/functional/python/data/virtual_structure/POSCAR-43-230-prim-22
deleted file mode 100644
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diff --git a/test/functional/python/data/virtual_structure/POSCAR-5-230-conv-61 b/test/functional/python/data/virtual_structure/POSCAR-5-230-conv-61
deleted file mode 100644
index 7fa0e71fb..000000000
--- a/test/functional/python/data/virtual_structure/POSCAR-5-230-conv-61
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diff --git a/test/functional/python/data/virtual_structure/POSCAR-5-230-prim-29 b/test/functional/python/data/virtual_structure/POSCAR-5-230-prim-29
deleted file mode 100644
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diff --git a/test/functional/python/data/virtual_structure/POSCAR-5-230-prim-32 b/test/functional/python/data/virtual_structure/POSCAR-5-230-prim-32
deleted file mode 100644
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deleted file mode 100644
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diff --git a/test/functional/python/data/virtual_structure/POSCAR-9-230-prim-30 b/test/functional/python/data/virtual_structure/POSCAR-9-230-prim-30
deleted file mode 100644
index faa64f0b1..000000000
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diff --git a/test/functional/python/data/virtual_structure/POSCAR-9-230-prim-31 b/test/functional/python/data/virtual_structure/POSCAR-9-230-prim-31
deleted file mode 100644
index 0cf4756c5..000000000
--- a/test/functional/python/data/virtual_structure/POSCAR-9-230-prim-31
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diff --git a/test/functional/python/data/virtual_structure/POSCAR-9-bcc-30 b/test/functional/python/data/virtual_structure/POSCAR-9-bcc-30
deleted file mode 100644
index faa64f0b1..000000000
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diff --git a/test/functional/python/data/virtual_structure/POSCAR-98-230-prim-12 b/test/functional/python/data/virtual_structure/POSCAR-98-230-prim-12
deleted file mode 100644
index 08e356be3..000000000
--- a/test/functional/python/data/virtual_structure/POSCAR-98-230-prim-12
+++ /dev/null
@@ -1,111 +0,0 @@
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diff --git a/test/functional/python/data/virtual_structure/POSCAR-99-221-13 b/test/functional/python/data/virtual_structure/POSCAR-99-221-13
deleted file mode 100644
index ae650a730..000000000
--- a/test/functional/python/data/virtual_structure/POSCAR-99-221-13
+++ /dev/null
@@ -1,55 +0,0 @@
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diff --git a/test/functional/python/delaunay_lattices.dat b/test/functional/python/delaunay_lattices.dat
index 777efe14c..a1dd419f2 100644
--- a/test/functional/python/delaunay_lattices.dat
+++ b/test/functional/python/delaunay_lattices.dat
@@ -1,3136 +1,8 @@
-# This file contains a set of reduced lattice parameters used as references.
+# This file contains a set of input lattice parameters.
 #
 # Three rows correspond basis vectors, a, b, c
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-# 10
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-# 11
-  7.4869964770537605   0.0000000000000000   0.0000000000000000
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-# 12
-  5.4499974355473464   0.0000000000000000   0.0000000000000000
-  0.0000000000000000   5.4499974355473464   0.0000000000000000
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-# 13
-  5.6239973536730803   0.0000000000000000   0.0000000000000000
-  0.0000000000000000   5.6239973536730803   0.0000000000000000
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-# 14
-  5.6239973536730803   0.0000000000000000   0.0000000000000000
-  0.0000000000000000   5.6239973536730803   0.0000000000000000
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-# 15
- 10.9799948334513537   0.0000000000000000   0.0000000000000000
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-# 16
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-# 17
-  4.3999979296162053   0.0000000000000000   0.0000000000000000
-  0.0000000000000000   4.3999979296162053   0.0000000000000000
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-# 18
-  6.3099970308814211   0.0000000000000000   0.0000000000000000
-  0.0000000000000000   6.3099970308814211   0.0000000000000000
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-# 19
-  9.5429955096198782   0.0000000000000000   0.0000000000000000
-  0.0000000000000000   9.5429955096198782   0.0000000000000000
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-# 20
-  7.4229965071684347   0.0000000000000000   0.0000000000000000
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-# 21
- 19.9099906315133381   0.0000000000000000   0.0000000000000000
-  0.0000000000000000  19.9099906315133381   0.0000000000000000
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-# 22
- 15.6989926129647372   0.0000000000000000   0.0000000000000000
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-# 23
-  9.6887954410148893   0.0000000000000000   0.0000000000000000
-  0.0000000000000000   9.6887954410148893   0.0000000000000000
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-# 24
-  6.7149968403120077   0.0000000000000000   0.0000000000000000
-  0.0000000000000000   6.7149968403120077   0.0000000000000000
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-# 25
-  6.7149968403120077   0.0000000000000000   0.0000000000000000
-  0.0000000000000000   6.7149968403120077   0.0000000000000000
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-# 26
- 10.2799951628305930   0.0000000000000000   0.0000000000000000
-  0.0000000000000000  10.2799951628305930   0.0000000000000000
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-# 27
-  7.9359962657805072   0.0000000000000000   0.0000000000000000
-  0.0000000000000000   7.9359962657805072   0.0000000000000000
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-# 28
- 21.7599897610110631   0.0000000000000000   0.0000000000000000
-  0.0000000000000000  21.7599897610110631   0.0000000000000000
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-# 29
- 12.3149942052780883   0.0000000000000000   0.0000000000000000
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-# 30
-  5.3929974623682275   0.0000000000000000   0.0000000000000000
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-# 31
-  8.3199960850924626   0.0000000000000000   0.0000000000000000
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-# 32
-  7.1759966233922485   0.0000000000000000   0.0000000000000000
-  0.0000000000000000   7.1759966233922485   0.0000000000000000
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-# 33
-  7.5769964347050003   0.0000000000000000   0.0000000000000000
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-# 34
- 12.6999940241195048   0.0000000000000000   0.0000000000000000
-  0.0000000000000000  12.6999940241195048   0.0000000000000000
-  0.0000000000000000   0.0000000000000000  12.6999940241195048
-# 35
- 10.1679952155312687   0.0000000000000000   0.0000000000000000
-  0.0000000000000000  10.1679952155312687   0.0000000000000000
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-# 36
-  8.2939960973265503   0.0000000000000000   0.0000000000000000
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-# 37
-  6.0259971645152861   0.0000000000000000   0.0000000000000000
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-# 38
- 17.3439918389235253   0.0000000000000000   0.0000000000000000
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-# 39
- 12.1409942871523580   0.0000000000000000   0.0000000000000000
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-# 40
-  9.8179953802208928   0.0000000000000000   0.0000000000000000
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-# 41
-  8.5339959843965243   0.0000000000000000   0.0000000000000000
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-# 42
-  9.6379954649184096   0.0000000000000000   0.0000000000000000
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-# 43
-  5.7949972732104360   0.0000000000000000   0.0000000000000000
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-# 44
- 10.9899948287459370   0.0000000000000000   0.0000000000000000
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-# 45
- 16.2559923508729689   0.0000000000000000   0.0000000000000000
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-# 46
-  6.6699968614863874   0.0000000000000000   0.0000000000000000
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-# 47
- 10.2999951534197578   0.0000000000000000   0.0000000000000000
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-# 48
-  4.9039976924631548   0.0000000000000000   0.0000000000000000
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-# 49
-  4.9039976924631548   0.0000000000000000   0.0000000000000000
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-# 50
-  9.9899952992877097   0.0000000000000000   0.0000000000000000
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-# 51
-  8.1929961448512696   0.0000000000000000   0.0000000000000000
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-# 52
- 25.0599882082232170   0.0000000000000000   0.0000000000000000
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-# 53
- 10.0459952729373647   0.0000000000000000   0.0000000000000000
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-# 54
- 10.1299952334118579   0.0000000000000000   0.0000000000000000
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-# 55
- 23.2549890575511107   0.0000000000000000   0.0000000000000000
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-# 56
- 15.7049926101414830   0.0000000000000000   0.0000000000000000
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-# 57
- 21.8099897374839671   0.0000000000000000   0.0000000000000000
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-# 58
- 18.2699914032018427   0.0000000000000000   0.0000000000000000
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-# 59
-  6.2209970727596406   0.0000000000000000   0.0000000000000000
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-# 60
- 12.6019940702325997   0.0000000000000000   0.0000000000000000
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-# 61
- 12.3759941765750430   0.0000000000000000   0.0000000000000000
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-# 62
- 12.8065400000000000   0.0000000000000000   0.0000000000000000
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-# 63
- -6.4032700000000000   6.4032700000000000   6.4032700000000000
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-# 64
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-# 65
-  3.5549983272240024  -6.1574377235743452  -0.0000000000000000
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-# 66
-  4.8544977157549702  -8.4082366889146698  -0.0000000000000000
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-# 67
-  3.5549983272240024  -6.1574377235743452  -0.0000000000000000
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-# 68
-  5.2562975266912852  -9.1041743759279381  -0.0000000000000000
--10.5125950533825776  -0.0000000000000000  -0.0000000000000000
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-# 69
- -0.0000000000000000  -0.0000000000000000 -13.0359938660174706
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-# 70
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-# 71
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-# 72
-  7.1329966436255470   0.0000000000000000   0.0000000000000000
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-# 73
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-# 74
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--10.2742951655126777  -0.0000000000000000  -0.0000000000000000
-# 75
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-# 76
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-# 77
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-# 78
- -0.0000000000000000  -0.0000000000000000  -3.7429982387621501
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-# 79
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--11.6699945087775347  -0.0000000000000000  -0.0000000000000000
-# 80
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-# 81
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-# 82
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--10.4119951007190821  -0.0000000000000000  -0.0000000000000000
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-# 83
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-# 84
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-# 85
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-# 86
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--10.4817950678752645  -0.0000000000000000  -0.0000000000000000
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-# 87
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-# 88
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-# 89
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--19.4999908244354607  -0.0000000000000000  -0.0000000000000000
-# 90
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-# 91
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-# 92
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-# 93
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-# 94
-  3.1299985272042550  -5.4213164767335291  -0.0000000000000000
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-# 95
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-# 96
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-# 97
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-# 98
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-# 99
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-# 100
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-# 101
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-# 102
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-# 103
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-# 104
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-# 105
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-# 107
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-# 108
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-# 109
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-# 110
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-# 111
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-# 112
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-# 113
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-# 114
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-# 115
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-# 117
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-# 118
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-# 119
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-# 120
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-# 121
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-# 122
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-# 123
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-# 129
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-# 130
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-# 133
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-# 135
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-# 136
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-# 140
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-# 147
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-# 148
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--10.1739952127080233  -0.0000000000000000  -0.0000000000000000
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-# 153
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-# 158
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-# 165
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-# 168
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-# 178
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-# 240
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-# 241
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-# 242
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-# 244
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-# 245
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-# 246
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-# 247
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-# 249
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-# 250
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-# 251
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-# 252
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-# 254
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-# 255
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-# 256
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-# 258
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-# 259
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-# 260
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-# 261
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-# 262
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-# 264
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-# 265
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-# 266
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-# 267
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-# 268
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-# 269
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-# 270
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-# 271
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-# 272
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-# 273
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-# 274
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-# 275
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-# 276
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-# 277
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-# 278
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-# 279
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-# 280
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-# 281
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-# 282
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-# 283
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-# 284
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-# 285
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-# 286
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-# 287
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-# 288
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-# 289
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-# 290
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-# 291
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-# 292
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-# 293
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-# 294
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-# 295
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-# 296
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-# 297
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-# 298
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-# 299
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-# 300
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-# 301
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-# 302
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-# 304
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-# 305
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-# 306
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-# 307
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-# 308
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-# 309
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-# 310
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-# 311
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-# 313
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-# 314
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-# 315
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-# 317
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-# 318
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-# 319
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-# 320
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-# 327
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-# 328
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-# 333
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-# 334
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-# 355
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-# 360
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-# 361
-  0.0000000000000000   0.0000000000000000   3.2789984570935329
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-# 362
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-# 363
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-# 364
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-# 365
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-# 366
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-# 367
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-# 369
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-# 370
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-# 371
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-# 372
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-# 373
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-# 374
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-# 375
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-# 376
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-# 377
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-# 378
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-# 379
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-# 380
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-# 381
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-# 382
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-# 383
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-# 384
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-# 385
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-# 386
-  6.1689970972278161   0.0000000000000000   0.0000000000000000
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-# 387
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-# 388
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-# 389
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-# 390
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-# 391
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-# 392
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-# 393
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-# 394
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-# 395
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-# 396
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-# 397
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-# 398
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-# 399
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-# 400
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-# 401
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-# 402
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-# 403
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-# 404
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-# 405
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-# 406
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-# 407
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-# 408
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-# 409
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-# 410
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-# 411
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-# 412
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-# 413
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-# 414
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-# 415
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-# 416
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-# 417
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-# 418
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-# 419
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-# 422
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-# 423
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-# 424
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-# 425
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-# 426
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-# 427
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-# 428
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-# 429
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-# 430
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-# 431
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-# 432
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-# 434
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-# 435
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-# 436
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-# 439
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-# 446
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-# 448
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-# 450
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-# 471
- 10.0000000000000000   0.0000000000000000   0.0000000000000000
-  0.0000000000000000  10.0000000000000000   0.0000000000000000
-  0.0000000000000000   0.0000000000000000  10.0000000000000000
-# 472
- 10.0000000000000000   0.0000000000000000   0.0000000000000000
-  0.0000000000000000  10.0000000000000000   0.0000000000000000
-  0.0000000000000000   0.0000000000000000  10.0000000000000000
-# 473
-  8.2400000000000002   0.0000000000000000   0.0000000000000000
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-  0.0000000000000000   0.0000000000000000   8.2400000000000002
-# 474
-  8.2400000000000002   0.0000000000000000   0.0000000000000000
-  0.0000000000000000   8.2400000000000002   0.0000000000000000
-  0.0000000000000000   0.0000000000000000   8.2400000000000002
-# 475
-  8.2400000000000002   0.0000000000000000   0.0000000000000000
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-# 476
- 12.8065400000000000   0.0000000000000000   0.0000000000000000
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-# 477
- -6.4032700000000000   6.4032700000000000   6.4032700000000000
-  6.4032700000000000  -6.4032700000000000   6.4032700000000000
-  6.4032700000000000   6.4032700000000000  -6.4032700000000000
-# 478
- -6.4032700000000000   6.4032700000000000   6.4032700000000000
-  6.4032700000000000  -6.4032700000000000   6.4032700000000000
-  6.4032700000000000   6.4032700000000000  -6.4032700000000000
-# 479
- 10.0000000000000000   0.0000000000000000   0.0000000000000000
-  0.0000000000000000  10.0000000000000000   0.0000000000000000
-  0.0000000000000000   0.0000000000000000  10.0000000000000000
-# 480
- 10.0000000000000000   0.0000000000000000   0.0000000000000000
-  0.0000000000000000  10.0000000000000000   0.0000000000000000
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-# 481
-  8.2400000000000002   0.0000000000000000   0.0000000000000000
-  0.0000000000000000   8.2400000000000002   0.0000000000000000
-  0.0000000000000000   0.0000000000000000   8.2400000000000002
-# 482
- 10.0000000000000000   0.0000000000000000   0.0000000000000000
-  0.0000000000000000  10.0000000000000000   0.0000000000000000
-  0.0000000000000000   0.0000000000000000  10.0000000000000000
-# 483
- 10.0000000000000000   0.0000000000000000   0.0000000000000000
-  0.0000000000000000  10.0000000000000000   0.0000000000000000
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-# 484
- 10.0000000000000000   0.0000000000000000   0.0000000000000000
-  0.0000000000000000  10.0000000000000000   0.0000000000000000
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-# 485
-  8.2400000000000002   0.0000000000000000   0.0000000000000000
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-# 486
-  8.2400000000000002   0.0000000000000000   0.0000000000000000
-  0.0000000000000000   8.2400000000000002   0.0000000000000000
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-# 487
- 12.8065400000000000   0.0000000000000000   0.0000000000000000
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-# 488
- -6.4032700000000000   6.4032700000000000   6.4032700000000000
-  6.4032700000000000  -6.4032700000000000   6.4032700000000000
-  6.4032700000000000   6.4032700000000000  -6.4032700000000000
-# 489
- 10.0000000000000000   0.0000000000000000   0.0000000000000000
-  0.0000000000000000  10.0000000000000000   0.0000000000000000
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-# 490
- 10.0000000000000000   0.0000000000000000   0.0000000000000000
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-# 491
-  8.2400000000000002   0.0000000000000000   0.0000000000000000
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-# 492
- 10.0000000000000000   0.0000000000000000   0.0000000000000000
-  0.0000000000000000  10.0000000000000000   0.0000000000000000
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-# 493
- 10.0000000000000000   0.0000000000000000   0.0000000000000000
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-# 494
-  8.2400000000000002   0.0000000000000000   0.0000000000000000
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-# 495
- 10.0000000000000000   0.0000000000000000   0.0000000000000000
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-# 496
- 10.0000000000000000   0.0000000000000000   0.0000000000000000
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-# 497
-  8.2400000000000002   0.0000000000000000   0.0000000000000000
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-# 498
- 12.8065400000000000   0.0000000000000000   0.0000000000000000
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-# 499
- 12.8065400000000000   0.0000000000000000   0.0000000000000000
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-# 500
- 10.0000000000000000   0.0000000000000000   0.0000000000000000
-  0.0000000000000000  10.0000000000000000   0.0000000000000000
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-# 501
- 10.0000000000000000   0.0000000000000000   0.0000000000000000
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-# 502
- 10.0000000000000000   0.0000000000000000   0.0000000000000000
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-# 503
- 10.0000000000000000   0.0000000000000000   0.0000000000000000
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-# 504
-  8.2400000000000002   0.0000000000000000   0.0000000000000000
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-# 505
-  8.2400000000000002   0.0000000000000000   0.0000000000000000
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-# 506
- 12.8065400000000000   0.0000000000000000   0.0000000000000000
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-# 507
- -6.4032700000000000   6.4032700000000000   6.4032700000000000
-  6.4032700000000000  -6.4032700000000000   6.4032700000000000
-  6.4032700000000000   6.4032700000000000  -6.4032700000000000
-# 508
- 12.8065400000000000   0.0000000000000000   0.0000000000000000
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-# 509
- -6.4032700000000000   6.4032700000000000   6.4032700000000000
-  6.4032700000000000  -6.4032700000000000   6.4032700000000000
-  6.4032700000000000   6.4032700000000000  -6.4032700000000000
-# 510
- 10.0000000000000000   0.0000000000000000   0.0000000000000000
-  0.0000000000000000  10.0000000000000000   0.0000000000000000
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-# 511
- 10.0000000000000000   0.0000000000000000   0.0000000000000000
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-# 512
- 10.0000000000000000   0.0000000000000000   0.0000000000000000
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-# 513
- 10.0000000000000000   0.0000000000000000   0.0000000000000000
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-# 514
-  8.2400000000000002   0.0000000000000000   0.0000000000000000
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-# 515
- 12.8065400000000000   0.0000000000000000   0.0000000000000000
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-# 516
- 10.0000000000000000   0.0000000000000000   0.0000000000000000
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-# 517
- 10.0000000000000000   0.0000000000000000   0.0000000000000000
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-# 518
-  8.2400000000000002   0.0000000000000000   0.0000000000000000
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-# 519
-  8.2400000000000002   0.0000000000000000   0.0000000000000000
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-# 520
- 12.8065400000000000   0.0000000000000000   0.0000000000000000
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-# 521
- 12.8065400000000000   0.0000000000000000   0.0000000000000000
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-# 522
- -6.4032700000000000   6.4032700000000000   6.4032700000000000
-  6.4032700000000000  -6.4032700000000000   6.4032700000000000
-  6.4032700000000000   6.4032700000000000  -6.4032700000000000
-# 523
- 10.0000000000000000   0.0000000000000000   0.0000000000000000
-  0.0000000000000000  10.0000000000000000   0.0000000000000000
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-# 524
- 10.0000000000000000   0.0000000000000000   0.0000000000000000
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-# 525
- 10.0000000000000000   0.0000000000000000   0.0000000000000000
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-# 526
- 10.0000000000000000   0.0000000000000000   0.0000000000000000
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-# 527
-  8.2400000000000002   0.0000000000000000   0.0000000000000000
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-# 528
- 12.8065400000000000   0.0000000000000000   0.0000000000000000
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-# 529
- 12.8065400000000000   0.0000000000000000   0.0000000000000000
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-# 530
- -6.4032700000000000   6.4032700000000000   6.4032700000000000
-  6.4032700000000000  -6.4032700000000000   6.4032700000000000
-  6.4032700000000000   6.4032700000000000  -6.4032700000000000
-# 531
- -6.4032700000000000   6.4032700000000000   6.4032700000000000
-  6.4032700000000000  -6.4032700000000000   6.4032700000000000
-  6.4032700000000000   6.4032700000000000  -6.4032700000000000
-# 532
- 10.0000000000000000   0.0000000000000000   0.0000000000000000
-  0.0000000000000000  10.0000000000000000   0.0000000000000000
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-# 533
- 10.0000000000000000   0.0000000000000000   0.0000000000000000
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-# 534
- 10.0000000000000000   0.0000000000000000   0.0000000000000000
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-# 535
- 10.0000000000000000   0.0000000000000000   0.0000000000000000
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-# 536
-  8.2400000000000002   0.0000000000000000   0.0000000000000000
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-# 537
- 12.8065400000000000   0.0000000000000000   0.0000000000000000
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-# 538
- 12.8065400000000000   0.0000000000000000   0.0000000000000000
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-# 539
- -6.4032700000000000   6.4032700000000000   6.4032700000000000
-  6.4032700000000000  -6.4032700000000000   6.4032700000000000
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-# 540
- -6.4032700000000000   6.4032700000000000   6.4032700000000000
-  6.4032700000000000  -6.4032700000000000   6.4032700000000000
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-# 541
- 10.0000000000000000   0.0000000000000000   0.0000000000000000
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-# 542
- 10.0000000000000000   0.0000000000000000   0.0000000000000000
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-# 543
- 12.8065400000000000   0.0000000000000000   0.0000000000000000
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-# 544
- 12.8065400000000000   0.0000000000000000   0.0000000000000000
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-# 545
- -6.4032700000000000   6.4032700000000000   6.4032700000000000
-  6.4032700000000000  -6.4032700000000000   6.4032700000000000
-  6.4032700000000000   6.4032700000000000  -6.4032700000000000
-# 546
- -6.4032700000000000   6.4032700000000000   6.4032700000000000
-  6.4032700000000000  -6.4032700000000000   6.4032700000000000
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-# 547
- -6.4032700000000000   6.4032700000000000   6.4032700000000000
-  6.4032700000000000  -6.4032700000000000   6.4032700000000000
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-# 548
- -6.4032700000000000   6.4032700000000000   6.4032700000000000
-  6.4032700000000000  -6.4032700000000000   6.4032700000000000
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-# 549
- 10.0000000000000000   0.0000000000000000   0.0000000000000000
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-# 550
- 10.0000000000000000   0.0000000000000000   0.0000000000000000
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-# 551
- 10.0000000000000000   0.0000000000000000   0.0000000000000000
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-# 552
- 10.0000000000000000   0.0000000000000000   0.0000000000000000
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-# 553
-  8.2400000000000002   0.0000000000000000   0.0000000000000000
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-# 554
- 12.8065400000000000   0.0000000000000000   0.0000000000000000
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-# 555
- 12.8065400000000000   0.0000000000000000   0.0000000000000000
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-# 556
- -6.4032700000000000   6.4032700000000000   6.4032700000000000
-  6.4032700000000000  -6.4032700000000000   6.4032700000000000
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-# 557
- -6.4032700000000000   6.4032700000000000   6.4032700000000000
-  6.4032700000000000  -6.4032700000000000   6.4032700000000000
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-# 558
- 10.0000000000000000   0.0000000000000000   0.0000000000000000
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-# 559
- 10.0000000000000000   0.0000000000000000   0.0000000000000000
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-# 560
- 10.0000000000000000   0.0000000000000000   0.0000000000000000
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-# 561
- 10.0000000000000000   0.0000000000000000   0.0000000000000000
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-# 562
-  8.2400000000000002   0.0000000000000000   0.0000000000000000
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-# 563
- 10.0000000000000000   0.0000000000000000   0.0000000000000000
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-# 564
- 10.0000000000000000   0.0000000000000000   0.0000000000000000
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-# 565
-  8.2400000000000002   0.0000000000000000   0.0000000000000000
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-# 566
-  8.2400000000000002   0.0000000000000000   0.0000000000000000
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-# 567
-  5.0000000000000000  -5.0000000000000000   0.0000000000000000
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-# 568
- 10.0000000000000000   0.0000000000000000   0.0000000000000000
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-# 569
- 10.0000000000000000   0.0000000000000000   0.0000000000000000
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-# 570
- 12.8065400000000000   0.0000000000000000   0.0000000000000000
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-# 571
- -6.4032700000000000   6.4032700000000000   6.4032700000000000
-  6.4032700000000000  -6.4032700000000000   6.4032700000000000
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-# 572
- -6.4032700000000000   6.4032700000000000   6.4032700000000000
-  6.4032700000000000  -6.4032700000000000   6.4032700000000000
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-# 573
- 10.0000000000000000   0.0000000000000000   0.0000000000000000
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-# 574
- 10.0000000000000000   0.0000000000000000   0.0000000000000000
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-# 575
-  8.2400000000000002   0.0000000000000000   0.0000000000000000
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-# 576
-  8.2400000000000002   0.0000000000000000   0.0000000000000000
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-# 577
- 10.0000000000000000   0.0000000000000000   0.0000000000000000
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-# 578
- 10.0000000000000000   0.0000000000000000   0.0000000000000000
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-# 579
- 12.8065400000000000   0.0000000000000000   0.0000000000000000
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-# 580
- -6.4032700000000000   6.4032700000000000   6.4032700000000000
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-# 581
- -6.4032700000000000   6.4032700000000000   6.4032700000000000
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-# 582
-  8.2400000000000002   0.0000000000000000   0.0000000000000000
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-# 583
-  8.2400000000000002   0.0000000000000000   0.0000000000000000
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-# 584
- 12.8065400000000000   0.0000000000000000   0.0000000000000000
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-# 585
-  8.2400000000000002   0.0000000000000000   0.0000000000000000
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-# 586
-  8.2400000000000002   0.0000000000000000   0.0000000000000000
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-# 587
-  8.2400000000000002   0.0000000000000000   0.0000000000000000
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-# 588
- 12.8065400000000000   0.0000000000000000   0.0000000000000000
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-# 589
- 10.0000000000000000   0.0000000000000000   0.0000000000000000
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-# 590
- 10.0000000000000000   0.0000000000000000   0.0000000000000000
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-# 591
- 10.0000000000000000   0.0000000000000000   0.0000000000000000
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-# 592
- 10.0000000000000000   0.0000000000000000   0.0000000000000000
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-# 593
-  8.2400000000000002   0.0000000000000000   0.0000000000000000
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-# 594
- 12.8065400000000000   0.0000000000000000   0.0000000000000000
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-# 595
- 12.8065400000000000   0.0000000000000000   0.0000000000000000
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-# 596
- -6.4032700000000000   6.4032700000000000   6.4032700000000000
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-# 597
- 10.0000000000000000   0.0000000000000000   0.0000000000000000
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-# 598
- 10.0000000000000000   0.0000000000000000   0.0000000000000000
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-# 599
- 10.0000000000000000   0.0000000000000000   0.0000000000000000
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-# 600
- 10.0000000000000000   0.0000000000000000   0.0000000000000000
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-# 601
-  8.2400000000000002   0.0000000000000000   0.0000000000000000
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-# 602
-  8.2400000000000002   0.0000000000000000   0.0000000000000000
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-# 603
-  8.2400000000000002   0.0000000000000000   0.0000000000000000
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-# 604
- 12.8065400000000000   0.0000000000000000   0.0000000000000000
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-# 605
- 12.8065400000000000   0.0000000000000000   0.0000000000000000
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-# 606
- -6.4032700000000000   6.4032700000000000   6.4032700000000000
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-# 607
- -6.4032700000000000   6.4032700000000000   6.4032700000000000
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-# 608
-  8.2400000000000002   0.0000000000000000   0.0000000000000000
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-# 609
-  8.2400000000000002   0.0000000000000000   0.0000000000000000
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-# 610
- 12.8065400000000000   0.0000000000000000   0.0000000000000000
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-# 611
- 10.0000000000000000   0.0000000000000000   0.0000000000000000
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-# 612
- 10.0000000000000000   0.0000000000000000   0.0000000000000000
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-# 613
- 10.0000000000000000   0.0000000000000000   0.0000000000000000
-  0.0000000000000000  10.0000000000000000   0.0000000000000000
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-# 614
- 10.0000000000000000   0.0000000000000000   0.0000000000000000
-  0.0000000000000000  10.0000000000000000   0.0000000000000000
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-# 615
- 12.8065400000000000   0.0000000000000000   0.0000000000000000
-  0.0000000000000000  12.8065400000000000   0.0000000000000000
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-# 616
- 12.8065400000000000   0.0000000000000000   0.0000000000000000
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-# 617
- -6.4032700000000000   6.4032700000000000   6.4032700000000000
-  6.4032700000000000  -6.4032700000000000   6.4032700000000000
-  6.4032700000000000   6.4032700000000000  -6.4032700000000000
-# 618
- 10.0000000000000000   0.0000000000000000   0.0000000000000000
-  0.0000000000000000  10.0000000000000000   0.0000000000000000
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-# 619
- 10.0000000000000000   0.0000000000000000   0.0000000000000000
-  0.0000000000000000  10.0000000000000000   0.0000000000000000
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-# 620
- 10.0000000000000000   0.0000000000000000   0.0000000000000000
-  0.0000000000000000  10.0000000000000000   0.0000000000000000
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-# 621
- 10.0000000000000000   0.0000000000000000   0.0000000000000000
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-# 622
- 10.0000000000000000   0.0000000000000000   0.0000000000000000
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-# 623
- 10.0000000000000000   0.0000000000000000   0.0000000000000000
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-# 624
- 10.0000000000000000   0.0000000000000000   0.0000000000000000
-  0.0000000000000000  10.0000000000000000   0.0000000000000000
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-# 625
- 10.0000000000000000   0.0000000000000000   0.0000000000000000
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-# 626
- 12.8065400000000000   0.0000000000000000   0.0000000000000000
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-# 627
-  8.2400000000000002   0.0000000000000000   0.0000000000000000
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-# 628
- 12.8065400000000000   0.0000000000000000   0.0000000000000000
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-# 629
- 12.8065400000000000   0.0000000000000000   0.0000000000000000
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-# 630
- -6.4032700000000000   6.4032700000000000   6.4032700000000000
-  6.4032700000000000  -6.4032700000000000   6.4032700000000000
-  6.4032700000000000   6.4032700000000000  -6.4032700000000000
-# 631
- 10.0000000000000000   0.0000000000000000   0.0000000000000000
-  0.0000000000000000  10.0000000000000000   0.0000000000000000
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-# 632
- 10.0000000000000000   0.0000000000000000   0.0000000000000000
-  0.0000000000000000  10.0000000000000000   0.0000000000000000
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-# 633
-  8.2400000000000002   0.0000000000000000   0.0000000000000000
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-# 634
-  8.2400000000000002   0.0000000000000000   0.0000000000000000
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-# 635
- 10.0000000000000000   0.0000000000000000   0.0000000000000000
-  0.0000000000000000  10.0000000000000000   0.0000000000000000
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-# 636
- 10.0000000000000000   0.0000000000000000   0.0000000000000000
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-# 637
- 12.8065400000000000   0.0000000000000000   0.0000000000000000
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-# 638
- -6.4032700000000000   6.4032700000000000   6.4032700000000000
-  6.4032700000000000  -6.4032700000000000   6.4032700000000000
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-# 639
- 12.8065400000000000   0.0000000000000000   0.0000000000000000
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-# 640
- -6.4032700000000000   6.4032700000000000   6.4032700000000000
-  6.4032700000000000  -6.4032700000000000   6.4032700000000000
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-# 641
- 10.0000000000000000   0.0000000000000000   0.0000000000000000
-  0.0000000000000000  10.0000000000000000   0.0000000000000000
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-# 642
- 10.0000000000000000   0.0000000000000000   0.0000000000000000
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-# 643
- 10.0000000000000000   0.0000000000000000   0.0000000000000000
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-# 644
- 10.0000000000000000   0.0000000000000000   0.0000000000000000
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-# 645
-  8.2400000000000002   0.0000000000000000   0.0000000000000000
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-# 646
- 12.8065400000000000   0.0000000000000000   0.0000000000000000
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-# 647
- 12.8065400000000000   0.0000000000000000   0.0000000000000000
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-# 648
- -6.4032700000000000   6.4032700000000000   6.4032700000000000
-  6.4032700000000000  -6.4032700000000000   6.4032700000000000
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-# 649
- 12.8065400000000000   0.0000000000000000   0.0000000000000000
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-# 650
- -6.4032700000000000   6.4032700000000000   6.4032700000000000
-  6.4032700000000000  -6.4032700000000000   6.4032700000000000
-  6.4032700000000000   6.4032700000000000  -6.4032700000000000
-# 651
- 10.0000000000000000   0.0000000000000000   0.0000000000000000
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-# 652
- 10.0000000000000000   0.0000000000000000   0.0000000000000000
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-# 653
-  8.2400000000000002   0.0000000000000000   0.0000000000000000
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-# 654
-  8.2400000000000002   0.0000000000000000   0.0000000000000000
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-# 655
- 12.8065400000000000   0.0000000000000000   0.0000000000000000
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-# 656
-  8.2400000000000002   0.0000000000000000   0.0000000000000000
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-# 657
- 12.8065400000000000   0.0000000000000000   0.0000000000000000
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-# 658
- 10.0000000000000000   0.0000000000000000   0.0000000000000000
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-# 659
- 10.0000000000000000   0.0000000000000000   0.0000000000000000
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-# 660
- 10.0000000000000000   0.0000000000000000   0.0000000000000000
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-# 661
- 10.0000000000000000   0.0000000000000000   0.0000000000000000
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-# 662
-  8.2400000000000002   0.0000000000000000   0.0000000000000000
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-# 663
-  8.2400000000000002   0.0000000000000000   0.0000000000000000
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-# 664
- 12.8065400000000000   0.0000000000000000   0.0000000000000000
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-# 665
-  8.2400000000000002   0.0000000000000000   0.0000000000000000
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-# 666
-  8.2400000000000002   0.0000000000000000   0.0000000000000000
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-# 667
- 12.8065400000000000   0.0000000000000000   0.0000000000000000
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-# 668
-  8.2400000000000002   0.0000000000000000   0.0000000000000000
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-# 669
- 10.0000000000000000   0.0000000000000000   0.0000000000000000
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-# 670
- 10.0000000000000000   0.0000000000000000   0.0000000000000000
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-# 671
- 10.0000000000000000   0.0000000000000000   0.0000000000000000
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-# 672
- 10.0000000000000000   0.0000000000000000   0.0000000000000000
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-# 673
-  8.2400000000000002   0.0000000000000000   0.0000000000000000
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-# 674
- 10.0000000000000000   0.0000000000000000   0.0000000000000000
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-# 675
- 10.0000000000000000   0.0000000000000000   0.0000000000000000
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-# 676
- 10.0000000000000000   0.0000000000000000   0.0000000000000000
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-# 677
- 10.0000000000000000   0.0000000000000000   0.0000000000000000
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-# 678
-  8.2400000000000002   0.0000000000000000   0.0000000000000000
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-# 679
-  8.2400000000000002   0.0000000000000000   0.0000000000000000
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-# 680
-  8.2400000000000002   0.0000000000000000   0.0000000000000000
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-# 681
- 12.8065400000000000   0.0000000000000000   0.0000000000000000
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-# 682
- 10.0000000000000000   0.0000000000000000   0.0000000000000000
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-# 683
- 10.0000000000000000   0.0000000000000000   0.0000000000000000
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-# 684
- 12.8065400000000000   0.0000000000000000   0.0000000000000000
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-# 685
- 12.8065400000000000   0.0000000000000000   0.0000000000000000
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-# 686
- -6.4032700000000000   6.4032700000000000   6.4032700000000000
-  6.4032700000000000  -6.4032700000000000   6.4032700000000000
-  6.4032700000000000   6.4032700000000000  -6.4032700000000000
-# 687
- -6.4032700000000000   6.4032700000000000   6.4032700000000000
-  6.4032700000000000  -6.4032700000000000   6.4032700000000000
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-# 688
- -6.4032700000000000   6.4032700000000000   6.4032700000000000
-  6.4032700000000000  -6.4032700000000000   6.4032700000000000
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-# 689
- -6.4032700000000000   6.4032700000000000   6.4032700000000000
-  6.4032700000000000  -6.4032700000000000   6.4032700000000000
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-# 690
-  8.2400000000000002   0.0000000000000000   0.0000000000000000
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-# 691
- 12.8065400000000000   0.0000000000000000   0.0000000000000000
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-# 692
- -6.4032700000000000   6.4032700000000000   6.4032700000000000
-  6.4032700000000000  -6.4032700000000000   6.4032700000000000
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-# 693
-  8.2400000000000002   0.0000000000000000   0.0000000000000000
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-# 694
- 10.0000000000000000   0.0000000000000000   0.0000000000000000
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-# 695
- 10.0000000000000000   0.0000000000000000   0.0000000000000000
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-# 696
- 10.0000000000000000   0.0000000000000000   0.0000000000000000
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-# 697
- 10.0000000000000000   0.0000000000000000   0.0000000000000000
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-# 698
- 10.0000000000000000   0.0000000000000000   0.0000000000000000
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-# 699
- 10.0000000000000000   0.0000000000000000   0.0000000000000000
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-# 700
- 10.0000000000000000   0.0000000000000000   0.0000000000000000
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-# 701
- 10.0000000000000000   0.0000000000000000   0.0000000000000000
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-# 702
-  8.2400000000000002   0.0000000000000000   0.0000000000000000
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-# 703
-  8.2400000000000002   0.0000000000000000   0.0000000000000000
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-# 704
-  8.2400000000000002   0.0000000000000000   0.0000000000000000
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-# 705
- 12.8065400000000000   0.0000000000000000   0.0000000000000000
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-# 706
- 12.8065400000000000   0.0000000000000000   0.0000000000000000
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-# 707
- 12.8065400000000000   0.0000000000000000   0.0000000000000000
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-# 708
- -6.4032700000000000   6.4032700000000000   6.4032700000000000
-  6.4032700000000000  -6.4032700000000000   6.4032700000000000
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-# 709
- -6.4032700000000000   6.4032700000000000   6.4032700000000000
-  6.4032700000000000  -6.4032700000000000   6.4032700000000000
-  6.4032700000000000   6.4032700000000000  -6.4032700000000000
-# 710
- -6.4032700000000000   6.4032700000000000   6.4032700000000000
-  6.4032700000000000  -6.4032700000000000   6.4032700000000000
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-# 711
- -6.4032700000000000   6.4032700000000000   6.4032700000000000
-  6.4032700000000000  -6.4032700000000000   6.4032700000000000
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-# 712
-  8.2400000000000002   0.0000000000000000   0.0000000000000000
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-# 713
-  8.2400000000000002   0.0000000000000000   0.0000000000000000
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-# 714
- 12.8065400000000000   0.0000000000000000   0.0000000000000000
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-# 715
- 10.0000000000000000   0.0000000000000000   0.0000000000000000
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-# 716
- 10.0000000000000000   0.0000000000000000   0.0000000000000000
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-# 717
-  8.2400000000000002   0.0000000000000000   0.0000000000000000
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-# 718
- 12.8065400000000000   0.0000000000000000   0.0000000000000000
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-# 719
-  8.2400000000000002   0.0000000000000000   0.0000000000000000
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-# 720
- 10.0000000000000000   0.0000000000000000   0.0000000000000000
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-# 721
- 10.0000000000000000   0.0000000000000000   0.0000000000000000
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-# 722
- 10.0000000000000000   0.0000000000000000   0.0000000000000000
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-# 723
- 10.0000000000000000   0.0000000000000000   0.0000000000000000
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-# 724
- 10.0000000000000000   0.0000000000000000   0.0000000000000000
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-# 725
- 10.0000000000000000   0.0000000000000000   0.0000000000000000
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-# 726
-  8.2400000000000002   0.0000000000000000   0.0000000000000000
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-# 727
-  8.2400000000000002   0.0000000000000000   0.0000000000000000
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-# 728
- 12.8065400000000000   0.0000000000000000   0.0000000000000000
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-# 729
- 12.8065400000000000   0.0000000000000000   0.0000000000000000
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-# 730
- -6.4032700000000000   6.4032700000000000   6.4032700000000000
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-# 731
- -6.4032700000000000   6.4032700000000000   6.4032700000000000
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-# 732
- 12.8065400000000000   0.0000000000000000   0.0000000000000000
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-# 733
- -6.4032700000000000   6.4032700000000000   6.4032700000000000
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-# 734
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-# 735
- 10.0000000000000000   0.0000000000000000   0.0000000000000000
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-# 736
- 10.0000000000000000   0.0000000000000000   0.0000000000000000
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-# 737
-  8.2400000000000002   0.0000000000000000   0.0000000000000000
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-# 738
- 10.0000000000000000   0.0000000000000000   0.0000000000000000
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-# 739
- 10.0000000000000000   0.0000000000000000   0.0000000000000000
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-# 740
-  8.2400000000000002   0.0000000000000000   0.0000000000000000
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-# 741
- 12.8065400000000000   0.0000000000000000   0.0000000000000000
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-# 742
- 10.0000000000000000   0.0000000000000000   0.0000000000000000
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-# 743
- 10.0000000000000000   0.0000000000000000   0.0000000000000000
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-# 744
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-# 745
-  8.2400000000000002   0.0000000000000000   0.0000000000000000
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-# 746
- 12.8065400000000000   0.0000000000000000   0.0000000000000000
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-# 747
- -6.4032700000000000   6.4032700000000000   6.4032700000000000
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-# 748
- 10.0000000000000000   0.0000000000000000   0.0000000000000000
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-# 749
- 10.0000000000000000   0.0000000000000000   0.0000000000000000
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-# 750
- 10.0000000000000000   0.0000000000000000   0.0000000000000000
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-# 751
- 10.0000000000000000   0.0000000000000000   0.0000000000000000
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-  0.0000000000000000   0.0000000000000000  10.0000000000000000
-# 752
-  8.2400000000000002   0.0000000000000000   0.0000000000000000
-  0.0000000000000000   8.2400000000000002   0.0000000000000000
-  0.0000000000000000   0.0000000000000000   8.2400000000000002
-# 753
- 12.8065400000000000   0.0000000000000000   0.0000000000000000
-  0.0000000000000000  12.8065400000000000   0.0000000000000000
-  0.0000000000000000   0.0000000000000000  12.8065400000000000
-# 754
- 12.8065400000000000   0.0000000000000000   0.0000000000000000
-  0.0000000000000000  12.8065400000000000   0.0000000000000000
-  0.0000000000000000   0.0000000000000000  12.8065400000000000
-# 755
- -6.4032700000000000   6.4032700000000000   6.4032700000000000
-  6.4032700000000000  -6.4032700000000000   6.4032700000000000
-  6.4032700000000000   6.4032700000000000  -6.4032700000000000
-# 756
- 10.0000000000000000   0.0000000000000000   0.0000000000000000
-  0.0000000000000000  10.0000000000000000   0.0000000000000000
-  0.0000000000000000   0.0000000000000000  10.0000000000000000
-# 757
- 10.0000000000000000   0.0000000000000000   0.0000000000000000
-  0.0000000000000000  10.0000000000000000   0.0000000000000000
-  0.0000000000000000   0.0000000000000000  10.0000000000000000
-# 758
- 10.0000000000000000   0.0000000000000000   0.0000000000000000
-  0.0000000000000000  10.0000000000000000   0.0000000000000000
-  0.0000000000000000   0.0000000000000000  10.0000000000000000
-# 759
- 10.0000000000000000   0.0000000000000000   0.0000000000000000
-  0.0000000000000000  10.0000000000000000   0.0000000000000000
-  0.0000000000000000   0.0000000000000000  10.0000000000000000
-# 760
- 12.8065400000000000   0.0000000000000000   0.0000000000000000
-  0.0000000000000000  12.8065400000000000   0.0000000000000000
-  0.0000000000000000   0.0000000000000000  12.8065400000000000
-# 761
- -6.4032700000000000   6.4032700000000000   6.4032700000000000
-  6.4032700000000000  -6.4032700000000000   6.4032700000000000
-  6.4032700000000000   6.4032700000000000  -6.4032700000000000
-# 762
- 10.0000000000000000   0.0000000000000000   0.0000000000000000
-  0.0000000000000000  10.0000000000000000   0.0000000000000000
-  0.0000000000000000   0.0000000000000000  10.0000000000000000
-# 763
- 10.0000000000000000   0.0000000000000000   0.0000000000000000
-  0.0000000000000000  10.0000000000000000   0.0000000000000000
-  0.0000000000000000   0.0000000000000000  10.0000000000000000
-# 764
- 10.0000000000000000   0.0000000000000000   0.0000000000000000
-  0.0000000000000000  10.0000000000000000   0.0000000000000000
-  0.0000000000000000   0.0000000000000000  10.0000000000000000
-# 765
- 10.0000000000000000   0.0000000000000000   0.0000000000000000
-  0.0000000000000000  10.0000000000000000   0.0000000000000000
-  0.0000000000000000   0.0000000000000000  10.0000000000000000
-# 766
-  8.2400000000000002   0.0000000000000000   0.0000000000000000
-  0.0000000000000000   8.2400000000000002   0.0000000000000000
-  0.0000000000000000   0.0000000000000000   8.2400000000000002
-# 767
- 12.8065400000000000   0.0000000000000000   0.0000000000000000
-  0.0000000000000000  12.8065400000000000   0.0000000000000000
-  0.0000000000000000   0.0000000000000000  12.8065400000000000
-# 768
- 12.8065400000000000   0.0000000000000000   0.0000000000000000
-  0.0000000000000000  12.8065400000000000   0.0000000000000000
-  0.0000000000000000   0.0000000000000000  12.8065400000000000
-# 769
- -6.4032700000000000   6.4032700000000000   6.4032700000000000
-  6.4032700000000000  -6.4032700000000000   6.4032700000000000
-  6.4032700000000000   6.4032700000000000  -6.4032700000000000
-# 770
- -6.4032700000000000   6.4032700000000000   6.4032700000000000
-  6.4032700000000000  -6.4032700000000000   6.4032700000000000
-  6.4032700000000000   6.4032700000000000  -6.4032700000000000
-# 771
- -6.4032700000000000   6.4032700000000000   6.4032700000000000
-  6.4032700000000000  -6.4032700000000000   6.4032700000000000
-  6.4032700000000000   6.4032700000000000  -6.4032700000000000
-# 772
- -6.4032700000000000   6.4032700000000000   6.4032700000000000
-  6.4032700000000000  -6.4032700000000000   6.4032700000000000
-  6.4032700000000000   6.4032700000000000  -6.4032700000000000
-# 773
-  8.2400000000000002   0.0000000000000000   0.0000000000000000
-  0.0000000000000000   8.2400000000000002   0.0000000000000000
-  0.0000000000000000   0.0000000000000000   8.2400000000000002
-# 774
-  8.2400000000000002   0.0000000000000000   0.0000000000000000
-  0.0000000000000000   8.2400000000000002   0.0000000000000000
-  0.0000000000000000   0.0000000000000000   8.2400000000000002
-# 775
- 12.8065400000000000   0.0000000000000000   0.0000000000000000
-  0.0000000000000000  12.8065400000000000   0.0000000000000000
-  0.0000000000000000   0.0000000000000000  12.8065400000000000
-# 776
- 10.0000000000000000   0.0000000000000000   0.0000000000000000
-  0.0000000000000000  10.0000000000000000   0.0000000000000000
-  0.0000000000000000   0.0000000000000000  10.0000000000000000
-# 777
- 10.0000000000000000   0.0000000000000000   0.0000000000000000
-  0.0000000000000000  10.0000000000000000   0.0000000000000000
-  0.0000000000000000   0.0000000000000000  10.0000000000000000
-# 778
-  8.2400000000000002   0.0000000000000000   0.0000000000000000
-  0.0000000000000000   8.2400000000000002   0.0000000000000000
-  0.0000000000000000   0.0000000000000000   8.2400000000000002
-# 779
- 12.8065400000000000   0.0000000000000000   0.0000000000000000
-  0.0000000000000000  12.8065400000000000   0.0000000000000000
-  0.0000000000000000   0.0000000000000000  12.8065400000000000
-# 780
-  8.2400000000000002   0.0000000000000000   0.0000000000000000
-  0.0000000000000000   8.2400000000000002   0.0000000000000000
-  0.0000000000000000   0.0000000000000000   8.2400000000000002
-# 781
- 12.8065400000000000   0.0000000000000000   0.0000000000000000
-  0.0000000000000000  12.8065400000000000   0.0000000000000000
-  0.0000000000000000   0.0000000000000000  12.8065400000000000
-# 782
- -6.4032700000000000   6.4032700000000000   6.4032700000000000
-  6.4032700000000000  -6.4032700000000000   6.4032700000000000
-  6.4032700000000000   6.4032700000000000  -6.4032700000000000
-# 783
  10.0000000000000000   0.0000000000000000   0.0000000000000000
   0.0000000000000000  10.0000000000000000   0.0000000000000000
   0.0000000000000000   0.0000000000000000  10.0000000000000000
diff --git a/test/functional/python/lattices.dat b/test/functional/python/lattices.dat
index a7358c386..a1dd419f2 100644
--- a/test/functional/python/lattices.dat
+++ b/test/functional/python/lattices.dat
@@ -3,3134 +3,6 @@
 # Three rows correspond basis vectors, a, b, c
 #
 # 1
- 10.3499951298926707   0.0000000000000000   0.0000000000000000
-  0.0000000000000000  10.3499951298926707   0.0000000000000000
-  0.0000000000000000   0.0000000000000000  10.3499951298926707
-# 2
-  7.2659965810434937   0.0000000000000000   0.0000000000000000
-  0.0000000000000000   7.2659965810434937   0.0000000000000000
-  0.0000000000000000   0.0000000000000000   7.2659965810434937
-# 3
- 12.1539942810353114   0.0000000000000000   0.0000000000000000
-  0.0000000000000000  12.1539942810353114   0.0000000000000000
-  0.0000000000000000   0.0000000000000000  12.1539942810353114
-# 4
- 18.7499911773417942   0.0000000000000000   0.0000000000000000
-  0.0000000000000000  18.7499911773417942   0.0000000000000000
-  0.0000000000000000   0.0000000000000000  18.7499911773417942
-# 5
- 10.1453952261655171   0.0000000000000000   0.0000000000000000
-  0.0000000000000000  10.1453952261655171   0.0000000000000000
-  0.0000000000000000   0.0000000000000000  10.1453952261655171
-# 6
- 10.2499951769468431   0.0000000000000000   0.0000000000000000
-  0.0000000000000000  10.2499951769468431   0.0000000000000000
-  0.0000000000000000   0.0000000000000000  10.2499951769468431
-# 7
-  7.8399963109525155   0.0000000000000000   0.0000000000000000
-  0.0000000000000000   7.8399963109525155   0.0000000000000000
-  0.0000000000000000   0.0000000000000000   7.8399963109525155
-# 8
- 12.7529939991807950   0.0000000000000000   0.0000000000000000
-  0.0000000000000000  12.7529939991807950   0.0000000000000000
-  0.0000000000000000   0.0000000000000000  12.7529939991807950
-# 9
- 10.9299948569784409   0.0000000000000000   0.0000000000000000
-  0.0000000000000000  10.9299948569784409   0.0000000000000000
-  0.0000000000000000   0.0000000000000000  10.9299948569784409
-# 10
-  8.4189960385088316   0.0000000000000000   0.0000000000000000
-  0.0000000000000000   8.4189960385088316   0.0000000000000000
-  0.0000000000000000   0.0000000000000000   8.4189960385088316
-# 11
-  7.4869964770537605   0.0000000000000000   0.0000000000000000
-  0.0000000000000000   7.4869964770537605   0.0000000000000000
-  0.0000000000000000   0.0000000000000000   7.4869964770537605
-# 12
-  5.4499974355473464   0.0000000000000000   0.0000000000000000
-  0.0000000000000000   5.4499974355473464   0.0000000000000000
-  0.0000000000000000   0.0000000000000000   5.4499974355473464
-# 13
-  5.6239973536730803   0.0000000000000000   0.0000000000000000
-  0.0000000000000000   5.6239973536730803   0.0000000000000000
-  0.0000000000000000   0.0000000000000000   5.6239973536730803
-# 14
-  5.6239973536730803   0.0000000000000000   0.0000000000000000
-  0.0000000000000000   5.6239973536730803   0.0000000000000000
-  0.0000000000000000   0.0000000000000000   5.6239973536730803
-# 15
- 10.9799948334513537   0.0000000000000000   0.0000000000000000
-  0.0000000000000000  10.9799948334513537   0.0000000000000000
-  0.0000000000000000   0.0000000000000000  10.9799948334513537
-# 16
- 11.0299948099242631   0.0000000000000000   0.0000000000000000
-  0.0000000000000000  11.0299948099242631   0.0000000000000000
-  0.0000000000000000   0.0000000000000000  11.0299948099242631
-# 17
-  4.3999979296162053   0.0000000000000000   0.0000000000000000
-  0.0000000000000000   4.3999979296162053   0.0000000000000000
-  0.0000000000000000   0.0000000000000000   4.3999979296162053
-# 18
-  6.3099970308814211   0.0000000000000000   0.0000000000000000
-  0.0000000000000000   6.3099970308814211   0.0000000000000000
-  0.0000000000000000   0.0000000000000000   6.3099970308814211
-# 19
-  9.5429955096198782   0.0000000000000000   0.0000000000000000
-  0.0000000000000000   9.5429955096198782   0.0000000000000000
-  0.0000000000000000   0.0000000000000000   9.5429955096198782
-# 20
-  7.4229965071684347   0.0000000000000000   0.0000000000000000
-  0.0000000000000000   7.4229965071684347   0.0000000000000000
-  0.0000000000000000   0.0000000000000000   7.4229965071684347
-# 21
- 19.9099906315133381   0.0000000000000000   0.0000000000000000
-  0.0000000000000000  19.9099906315133381   0.0000000000000000
-  0.0000000000000000   0.0000000000000000  19.9099906315133381
-# 22
- 15.6989926129647372   0.0000000000000000   0.0000000000000000
-  0.0000000000000000  15.6989926129647372   0.0000000000000000
-  0.0000000000000000   0.0000000000000000  15.6989926129647372
-# 23
-  9.6887954410148893   0.0000000000000000   0.0000000000000000
-  0.0000000000000000   9.6887954410148893   0.0000000000000000
-  0.0000000000000000   0.0000000000000000   9.6887954410148893
-# 24
-  6.7149968403120077   0.0000000000000000   0.0000000000000000
-  0.0000000000000000   6.7149968403120077   0.0000000000000000
-  0.0000000000000000   0.0000000000000000   6.7149968403120077
-# 25
-  6.7149968403120077   0.0000000000000000   0.0000000000000000
-  0.0000000000000000   6.7149968403120077   0.0000000000000000
-  0.0000000000000000   0.0000000000000000   6.7149968403120077
-# 26
- 10.2799951628305930   0.0000000000000000   0.0000000000000000
-  0.0000000000000000  10.2799951628305930   0.0000000000000000
-  0.0000000000000000   0.0000000000000000  10.2799951628305930
-# 27
-  7.9359962657805072   0.0000000000000000   0.0000000000000000
-  0.0000000000000000   7.9359962657805072   0.0000000000000000
-  0.0000000000000000   0.0000000000000000   7.9359962657805072
-# 28
- 21.7599897610110631   0.0000000000000000   0.0000000000000000
-  0.0000000000000000  21.7599897610110631   0.0000000000000000
-  0.0000000000000000   0.0000000000000000  21.7599897610110631
-# 29
- 12.3149942052780883   0.0000000000000000   0.0000000000000000
-  0.0000000000000000  12.3149942052780883   0.0000000000000000
-  0.0000000000000000   0.0000000000000000  12.3149942052780883
-# 30
-  5.3929974623682275   0.0000000000000000   0.0000000000000000
-  0.0000000000000000   5.3929974623682275   0.0000000000000000
-  0.0000000000000000   0.0000000000000000   5.3929974623682275
-# 31
-  8.3199960850924626   0.0000000000000000   0.0000000000000000
-  0.0000000000000000   8.3199960850924626   0.0000000000000000
-  0.0000000000000000   0.0000000000000000   8.3199960850924626
-# 32
-  7.1759966233922485   0.0000000000000000   0.0000000000000000
-  0.0000000000000000   7.1759966233922485   0.0000000000000000
-  0.0000000000000000   0.0000000000000000   7.1759966233922485
-# 33
-  7.5769964347050003   0.0000000000000000   0.0000000000000000
-  0.0000000000000000   7.5769964347050003   0.0000000000000000
-  0.0000000000000000   0.0000000000000000   7.5769964347050003
-# 34
- 12.6999940241195048   0.0000000000000000   0.0000000000000000
-  0.0000000000000000  12.6999940241195048   0.0000000000000000
-  0.0000000000000000   0.0000000000000000  12.6999940241195048
-# 35
- 10.1679952155312687   0.0000000000000000   0.0000000000000000
-  0.0000000000000000  10.1679952155312687   0.0000000000000000
-  0.0000000000000000   0.0000000000000000  10.1679952155312687
-# 36
-  8.2939960973265503   0.0000000000000000   0.0000000000000000
-  0.0000000000000000   8.2939960973265503   0.0000000000000000
-  0.0000000000000000   0.0000000000000000   8.2939960973265503
-# 37
-  6.0259971645152861   0.0000000000000000   0.0000000000000000
-  0.0000000000000000   6.0259971645152861   0.0000000000000000
-  0.0000000000000000   0.0000000000000000   6.0259971645152861
-# 38
- 17.3439918389235253   0.0000000000000000   0.0000000000000000
-  0.0000000000000000  17.3439918389235253   0.0000000000000000
-  0.0000000000000000   0.0000000000000000  17.3439918389235253
-# 39
- 12.1409942871523580   0.0000000000000000   0.0000000000000000
-  0.0000000000000000  12.1409942871523580   0.0000000000000000
-  0.0000000000000000   0.0000000000000000  12.1409942871523580
-# 40
-  9.8179953802208928   0.0000000000000000   0.0000000000000000
-  0.0000000000000000   9.8179953802208928   0.0000000000000000
-  0.0000000000000000   0.0000000000000000   9.8179953802208928
-# 41
-  8.5339959843965243   0.0000000000000000   0.0000000000000000
-  0.0000000000000000   8.5339959843965243   0.0000000000000000
-  0.0000000000000000   0.0000000000000000   8.5339959843965243
-# 42
-  9.6379954649184096   0.0000000000000000   0.0000000000000000
-  0.0000000000000000   9.6379954649184096   0.0000000000000000
-  0.0000000000000000   0.0000000000000000   9.6379954649184096
-# 43
-  5.7949972732104360   0.0000000000000000   0.0000000000000000
-  0.0000000000000000   5.7949972732104360   0.0000000000000000
-  0.0000000000000000   0.0000000000000000   5.7949972732104360
-# 44
- 10.9899948287459370   0.0000000000000000   0.0000000000000000
-  0.0000000000000000  10.9899948287459370   0.0000000000000000
-  0.0000000000000000   0.0000000000000000  10.9899948287459370
-# 45
- 16.2559923508729689   0.0000000000000000   0.0000000000000000
-  0.0000000000000000  16.2559923508729689   0.0000000000000000
-  0.0000000000000000   0.0000000000000000  16.2559923508729689
-# 46
-  6.6699968614863874   0.0000000000000000   0.0000000000000000
-  0.0000000000000000   6.6699968614863874   0.0000000000000000
-  0.0000000000000000   0.0000000000000000   6.6699968614863874
-# 47
- 10.2999951534197578   0.0000000000000000   0.0000000000000000
-  0.0000000000000000  10.2999951534197578   0.0000000000000000
-  0.0000000000000000   0.0000000000000000  10.2999951534197578
-# 48
-  4.9039976924631548   0.0000000000000000   0.0000000000000000
-  0.0000000000000000   4.9039976924631548   0.0000000000000000
-  0.0000000000000000   0.0000000000000000   4.9039976924631548
-# 49
-  4.9039976924631548   0.0000000000000000   0.0000000000000000
-  0.0000000000000000   4.9039976924631548   0.0000000000000000
-  0.0000000000000000   0.0000000000000000   4.9039976924631548
-# 50
-  9.9899952992877097   0.0000000000000000   0.0000000000000000
-  0.0000000000000000   9.9899952992877097   0.0000000000000000
-  0.0000000000000000   0.0000000000000000   9.9899952992877097
-# 51
-  8.1929961448512696   0.0000000000000000   0.0000000000000000
-  0.0000000000000000   8.1929961448512696   0.0000000000000000
-  0.0000000000000000   0.0000000000000000   8.1929961448512696
-# 52
- 25.0599882082232170   0.0000000000000000   0.0000000000000000
-  0.0000000000000000  25.0599882082232170   0.0000000000000000
-  0.0000000000000000   0.0000000000000053  25.0599882082232170
-# 53
- 10.0459952729373647   0.0000000000000000   0.0000000000000000
-  0.0000000000000000  10.0459952729373647   0.0000000000000000
-  0.0000000000000000   0.0000000000000000  10.0459952729373647
-# 54
- 10.1299952334118579   0.0000000000000000   0.0000000000000000
-  0.0000000000000000  10.1299952334118579   0.0000000000000000
-  0.0000000000000000   0.0000000000000000  10.1299952334118579
-# 55
- 23.2549890575511107   0.0000000000000000   0.0000000000000000
-  0.0000000000000000  23.2549890575511107   0.0000000000000000
-  0.0000000000000000   0.0000000000000000  23.2549890575511107
-# 56
- 15.7049926101414830   0.0000000000000000   0.0000000000000000
-  0.0000000000000000  15.7049926101414830   0.0000000000000000
-  0.0000000000000000   0.0000000000000000  15.7049926101414830
-# 57
- 21.8099897374839671   0.0000000000000000   0.0000000000000000
-  0.0000000000000000  21.8099897374839671   0.0000000000000000
-  0.0000000000000000   0.0000000000000000  21.8099897374839671
-# 58
- 18.2699914032018427   0.0000000000000000   0.0000000000000000
-  0.0000000000000000  18.2699914032018427   0.0000000000000000
-  0.0000000000000000   0.0000000000000000  18.2699914032018427
-# 59
-  6.2209970727596406   0.0000000000000000   0.0000000000000000
-  0.0000000000000000   6.2209970727596406   0.0000000000000000
-  0.0000000000000000   0.0000000000000000   6.2209970727596406
-# 60
- 12.6019940702325997   0.0000000000000000   0.0000000000000000
-  0.0000000000000000  12.6019940702325997   0.0000000000000000
-  0.0000000000000000   0.0000000000000000  12.6019940702325997
-# 61
- 12.3759941765750430   0.0000000000000000   0.0000000000000000
-  0.0000000000000000  12.3759941765750430   0.0000000000000000
-  0.0000000000000000   0.0000000000000000  12.3759941765750430
-# 62
- 12.8065400000000000   0.0000000000000000   0.0000000000000000
-  0.0000000000000000  12.8065400000000000   0.0000000000000000
-  0.0000000000000000   0.0000000000000000  12.8065400000000000
-# 63
- -6.4032700000000000   6.4032700000000000   6.4032700000000000
-  6.4032700000000000  -6.4032700000000000   6.4032700000000000
-  6.4032700000000000   6.4032700000000000  -6.4032700000000000
-# 64
- 15.9359925014463339   0.0000000000000000   0.0000000000000000
- -7.9679962507231625  13.8009743407708498   0.0000000000000000
-  0.0000000000000000   0.0000000000000000   3.8919981686514271
-# 65
-  7.1099966544480102   0.0000000000000000   0.0000000000000000
- -3.5549983272240024   6.1574377235743452   0.0000000000000000
-  0.0000000000000000   0.0000000000000000  19.3399908997221459
-# 66
-  9.7089954315099458   0.0000000000000000   0.0000000000000000
- -4.8544977157549702   8.4082366889146698   0.0000000000000000
-  0.0000000000000000   0.0000000000000000  19.3429908983105179
-# 67
-  7.1099966544480102   0.0000000000000000   0.0000000000000000
- -3.5549983272240024   6.1574377235743452   0.0000000000000000
-  0.0000000000000000   0.0000000000000000  19.2999909185438199
-# 68
- 10.5125950533825776   0.0000000000000000   0.0000000000000000
- -5.2562975266912852   9.1041743759279381   0.0000000000000000
-  0.0000000000000000   0.0000000000000000  14.9375929712352438
-# 69
- 17.3899918172786023   0.0000000000000000   0.0000000000000000
- -8.6949959086392958  15.0601746853667855   0.0000000000000000
-  0.0000000000000000   0.0000000000000000  13.0359938660174706
-# 70
-  6.3199970261760088   0.0000000000000000   0.0000000000000000
- -3.1599985130880044   5.4732779765105271   0.0000000000000000
-  0.0000000000000000   0.0000000000000000  19.2899909232492348
-# 71
-  6.1979970835821048   0.0000000000000000   0.0000000000000000
- -3.0989985417910493   5.3676229269639650   0.0000000000000000
-  0.0000000000000000   0.0000000000000000  18.7269911881642592
-# 72
-  7.1329966436255470   0.0000000000000000   0.0000000000000000
- -3.5664983218127717   6.1773562984888608   0.0000000000000000
-  0.0000000000000000   0.0000000000000000   7.4139965114033100
-# 73
-  9.2249956592521620   0.0000000000000000   0.0000000000000000
- -4.6124978296260792   7.9890805907135478   0.0000000000000000
-  0.0000000000000000   0.0000000000000000   5.2239975418897897
-# 74
- 10.2742951655126777   0.0000000000000000   0.0000000000000000
- -5.1371475827563362   8.8978006193136228   0.0000000000000000
-  0.0000000000000000   0.0000000000000000   3.9874981237146900
-# 75
- 12.3199942029253826   0.0000000000000000   0.0000000000000000
- -6.1599971014626886  10.6694279542103985   0.0000000000000000
-  0.0000000000000000   0.0000000000000000   9.8799953510473006
-# 76
- 12.6520940466584602   0.0000000000000000   0.0000000000000000
- -6.3260470233292274  10.9570348554760866   0.0000000000000000
-  0.0000000000000000   0.0000000000000000   9.1380957001422392
-# 77
-  5.4589974313124738   0.0000000000000000   0.0000000000000000
- -2.7294987156562356   4.7276304547105985   0.0000000000000000
-  0.0000000000000000   0.0000000000000000   6.1789970925224003
-# 78
-  6.4179969800629095   0.0000000000000000   0.0000000000000000
- -3.2089984900314534   5.5581484261462890   0.0000000000000000
-  0.0000000000000000   0.0000000000000000   3.7429982387621501
-# 79
- 11.6699945087775347   0.0000000000000000   0.0000000000000000
- -5.8349972543887612  10.1065117066262431   0.0000000000000000
-  0.0000000000000000   0.0000000000000000   9.9499953181093730
-# 80
-  6.3412970161534687   0.0000000000000000   0.0000000000000000
- -3.1706485080767317   5.4917243089313610   0.0000000000000000
-  0.0000000000000000   0.0000000000000000   6.4621969592649675
-# 81
-  7.2212966020767100   0.0000000000000000   0.0000000000000000
- -3.6106483010383532   6.2538263056606782   0.0000000000000000
-  0.0000000000000000   0.0000000000000000   6.9071967498738802
-# 82
- 10.4119951007190821   0.0000000000000000   0.0000000000000000
- -5.2059975503595384   9.0170522613018402   0.0000000000000000
-  0.0000000000000000   0.0000000000000000  15.1839928552937504
-# 83
-  4.8189977324592039   0.0000000000000000   0.0000000000000000
- -2.4094988662295993   4.1733744570892739   0.0000000000000000
-  0.0000000000000000   0.0000000000000000   6.5919968981886443
-# 84
-  4.8999976943453252   0.0000000000000000   0.0000000000000000
- -2.4499988471726595   4.2435224817882276   0.0000000000000000
-  0.0000000000000000   0.0000000000000000   5.3799974684852732
-# 85
-  4.4282979162998792   0.0000000000000000   0.0000000000000000
- -2.2141489581499387   3.8350184910413914   0.0000000000000000
-  0.0000000000000000   0.0000000000000000   6.3679970035900002
-# 86
- 10.4817950678752645   0.0000000000000000   0.0000000000000000
- -5.2408975339376269   9.0775008060424121   0.0000000000000000
-  0.0000000000000000   0.0000000000000000  11.1749947416957092
-# 87
-  5.3099975014231919   0.0000000000000000   0.0000000000000000
- -2.6549987507115946   4.5985927302643805   0.0000000000000000
-  0.0000000000000000   0.0000000000000000  14.2499932947797596
-# 88
-  5.4579974317830109   0.0000000000000000   0.0000000000000000
- -2.7289987158915041   4.7267644297143114   0.0000000000000000
-  0.0000000000000000   0.0000000000000000   9.0159957575953893
-# 89
- 19.4999908244354607   0.0000000000000000   0.0000000000000000
- -9.7499954122177268  16.8874874275245688   0.0000000000000000
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-# 90
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-# 91
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-# 92
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-# 93
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-# 96
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-# 101
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-# 102
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-# 104
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-# 105
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-# 106
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-# 109
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-# 110
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-# 111
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-# 113
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-# 114
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-# 115
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-# 118
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-# 119
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-# 120
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-# 122
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-# 124
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-# 128
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-# 130
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-# 134
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-# 135
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-# 138
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-# 140
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-# 141
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-# 142
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-# 143
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-# 144
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-# 145
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-# 146
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-# 147
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-# 148
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-# 149
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-# 150
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-# 151
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-# 152
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-# 153
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-# 154
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-# 155
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-# 156
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-# 158
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-# 159
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-# 160
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-# 162
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-# 164
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-# 165
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-# 219
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-# 220
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-# 221
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-# 229
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-# 232
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-# 234
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-# 235
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-# 237
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-# 238
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-# 239
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-# 240
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-# 244
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-# 247
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-# 250
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-# 251
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-# 260
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-# 264
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-# 265
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-# 266
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-# 269
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-# 272
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-# 273
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-# 275
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-# 280
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-# 284
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-# 286
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-# 287
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-# 328
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-# 329
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-# 330
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-# 331
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-# 332
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-# 333
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-# 334
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-# 336
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-# 337
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-# 338
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-# 339
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-# 340
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-# 341
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-# 343
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-# 345
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-# 346
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-# 347
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-# 348
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-# 350
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-# 351
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-# 352
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-# 353
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-# 354
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-# 355
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-# 356
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-# 357
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-# 358
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-# 359
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-# 360
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-# 361
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-# 362
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-# 363
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-# 364
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-# 365
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-# 366
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-# 367
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-# 369
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-# 370
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-# 371
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-# 372
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-# 373
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-# 374
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-# 375
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-# 376
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-# 377
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-# 378
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-# 379
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-# 380
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-# 381
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-# 382
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-# 383
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-# 384
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-# 385
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-# 386
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-# 387
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-# 388
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-# 389
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-# 390
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-# 391
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-# 392
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-# 393
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-# 394
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-# 395
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-# 396
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-# 397
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-# 398
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-# 399
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-# 400
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-# 401
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-# 402
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-# 403
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-# 404
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-# 405
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-# 406
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-# 407
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-# 408
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-# 409
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-# 410
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-# 411
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-# 412
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-# 413
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-# 414
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-# 422
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-# 445
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-# 446
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-# 447
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-# 448
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-# 449
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-# 450
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-# 451
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-# 452
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-# 453
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-# 454
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-# 455
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-# 457
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-# 458
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-# 459
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-# 460
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-# 461
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-# 466
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-# 467
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-# 468
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-# 469
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-# 470
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-# 471
- 10.0000000000000000   0.0000000000000000   0.0000000000000000
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-# 472
- 10.0000000000000000   0.0000000000000000   0.0000000000000000
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-# 473
-  8.2400000000000002   0.0000000000000000   0.0000000000000000
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-# 474
-  8.2400000000000002   0.0000000000000000   0.0000000000000000
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-# 475
-  8.2400000000000002   0.0000000000000000   0.0000000000000000
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-# 476
- 12.8065400000000000   0.0000000000000000   0.0000000000000000
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-# 477
- -6.4032700000000000   6.4032700000000000   6.4032700000000000
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-# 478
- -6.4032700000000000   6.4032700000000000   6.4032700000000000
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-# 479
- 10.0000000000000000   0.0000000000000000   0.0000000000000000
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-# 480
- 10.0000000000000000   0.0000000000000000   0.0000000000000000
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-# 481
-  8.2400000000000002   0.0000000000000000   0.0000000000000000
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-# 482
- 10.0000000000000000   0.0000000000000000   0.0000000000000000
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-# 483
- 10.0000000000000000   0.0000000000000000   0.0000000000000000
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-# 484
- 10.0000000000000000   0.0000000000000000   0.0000000000000000
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-# 485
-  8.2400000000000002   0.0000000000000000   0.0000000000000000
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-# 486
-  8.2400000000000002   0.0000000000000000   0.0000000000000000
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-# 487
- 12.8065400000000000   0.0000000000000000   0.0000000000000000
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-# 488
- -6.4032700000000000   6.4032700000000000   6.4032700000000000
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-# 489
- 10.0000000000000000   0.0000000000000000   0.0000000000000000
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-# 490
- 10.0000000000000000   0.0000000000000000   0.0000000000000000
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-# 491
-  8.2400000000000002   0.0000000000000000   0.0000000000000000
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-# 492
- 10.0000000000000000   0.0000000000000000   0.0000000000000000
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-# 493
- 10.0000000000000000   0.0000000000000000   0.0000000000000000
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-# 494
-  8.2400000000000002   0.0000000000000000   0.0000000000000000
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-# 495
- 10.0000000000000000   0.0000000000000000   0.0000000000000000
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-# 496
- 10.0000000000000000   0.0000000000000000   0.0000000000000000
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-# 497
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-# 498
- 12.8065400000000000   0.0000000000000000   0.0000000000000000
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-# 499
- 12.8065400000000000   0.0000000000000000   0.0000000000000000
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-# 500
- 10.0000000000000000   0.0000000000000000   0.0000000000000000
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-# 501
- 10.0000000000000000   0.0000000000000000   0.0000000000000000
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-# 502
- 10.0000000000000000   0.0000000000000000   0.0000000000000000
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-# 503
- 10.0000000000000000   0.0000000000000000   0.0000000000000000
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-# 504
-  8.2400000000000002   0.0000000000000000   0.0000000000000000
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-# 505
-  8.2400000000000002   0.0000000000000000   0.0000000000000000
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-# 506
- 12.8065400000000000   0.0000000000000000   0.0000000000000000
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-# 507
- -6.4032700000000000   6.4032700000000000   6.4032700000000000
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-# 508
- 12.8065400000000000   0.0000000000000000   0.0000000000000000
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-# 509
- -6.4032700000000000   6.4032700000000000   6.4032700000000000
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-# 510
- 10.0000000000000000   0.0000000000000000   0.0000000000000000
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-# 511
- 10.0000000000000000   0.0000000000000000   0.0000000000000000
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-# 512
- 10.0000000000000000   0.0000000000000000   0.0000000000000000
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-# 513
- 10.0000000000000000   0.0000000000000000   0.0000000000000000
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-# 514
-  8.2400000000000002   0.0000000000000000   0.0000000000000000
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-# 515
- 12.8065400000000000   0.0000000000000000   0.0000000000000000
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-# 516
- 10.0000000000000000   0.0000000000000000   0.0000000000000000
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-# 517
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-# 518
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-# 519
-  8.2400000000000002   0.0000000000000000   0.0000000000000000
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-# 520
- 12.8065400000000000   0.0000000000000000   0.0000000000000000
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-# 521
- 12.8065400000000000   0.0000000000000000   0.0000000000000000
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-# 522
- -6.4032700000000000   6.4032700000000000   6.4032700000000000
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-# 523
- 10.0000000000000000   0.0000000000000000   0.0000000000000000
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-# 524
- 10.0000000000000000   0.0000000000000000   0.0000000000000000
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-# 525
- 10.0000000000000000   0.0000000000000000   0.0000000000000000
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-# 526
- 10.0000000000000000   0.0000000000000000   0.0000000000000000
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-# 527
-  8.2400000000000002   0.0000000000000000   0.0000000000000000
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-# 528
- 12.8065400000000000   0.0000000000000000   0.0000000000000000
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-# 529
- 12.8065400000000000   0.0000000000000000   0.0000000000000000
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-# 530
- -6.4032700000000000   6.4032700000000000   6.4032700000000000
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-# 531
- -6.4032700000000000   6.4032700000000000   6.4032700000000000
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-# 532
- 10.0000000000000000   0.0000000000000000   0.0000000000000000
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-# 533
- 10.0000000000000000   0.0000000000000000   0.0000000000000000
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-# 534
- 10.0000000000000000   0.0000000000000000   0.0000000000000000
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-# 535
- 10.0000000000000000   0.0000000000000000   0.0000000000000000
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-# 536
-  8.2400000000000002   0.0000000000000000   0.0000000000000000
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-# 537
- 12.8065400000000000   0.0000000000000000   0.0000000000000000
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-# 538
- 12.8065400000000000   0.0000000000000000   0.0000000000000000
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-# 539
- -6.4032700000000000   6.4032700000000000   6.4032700000000000
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-# 540
- -6.4032700000000000   6.4032700000000000   6.4032700000000000
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-# 541
- 10.0000000000000000   0.0000000000000000   0.0000000000000000
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-# 542
- 10.0000000000000000   0.0000000000000000   0.0000000000000000
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-# 543
- 12.8065400000000000   0.0000000000000000   0.0000000000000000
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-# 544
- 12.8065400000000000   0.0000000000000000   0.0000000000000000
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-# 545
- -6.4032700000000000   6.4032700000000000   6.4032700000000000
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-# 546
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-# 547
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-# 548
- -6.4032700000000000   6.4032700000000000   6.4032700000000000
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-# 549
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-# 550
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-# 551
- 10.0000000000000000   0.0000000000000000   0.0000000000000000
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-# 552
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-# 553
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-# 554
- 12.8065400000000000   0.0000000000000000   0.0000000000000000
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-# 555
- 12.8065400000000000   0.0000000000000000   0.0000000000000000
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-# 556
- -6.4032700000000000   6.4032700000000000   6.4032700000000000
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-# 557
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-# 558
- 10.0000000000000000   0.0000000000000000   0.0000000000000000
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-# 559
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-# 560
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-# 561
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-# 562
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-# 563
- 10.0000000000000000   0.0000000000000000   0.0000000000000000
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-# 564
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-# 565
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-# 566
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-# 567
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-# 568
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-# 569
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-# 570
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-# 571
- -6.4032700000000000   6.4032700000000000   6.4032700000000000
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-# 572
- -6.4032700000000000   6.4032700000000000   6.4032700000000000
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-# 573
- 10.0000000000000000   0.0000000000000000   0.0000000000000000
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-# 574
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-# 575
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-# 576
-  8.2400000000000002   0.0000000000000000   0.0000000000000000
-  0.0000000000000000   8.2400000000000002   0.0000000000000000
-  0.0000000000000000   0.0000000000000000   8.2400000000000002
-# 577
- 10.0000000000000000   0.0000000000000000   0.0000000000000000
-  0.0000000000000000  10.0000000000000000   0.0000000000000000
-  0.0000000000000000   0.0000000000000000  10.0000000000000000
-# 578
- 10.0000000000000000   0.0000000000000000   0.0000000000000000
-  0.0000000000000000  10.0000000000000000   0.0000000000000000
-  0.0000000000000000   0.0000000000000000  10.0000000000000000
-# 579
- 12.8065400000000000   0.0000000000000000   0.0000000000000000
-  0.0000000000000000  12.8065400000000000   0.0000000000000000
-  0.0000000000000000   0.0000000000000000  12.8065400000000000
-# 580
- -6.4032700000000000   6.4032700000000000   6.4032700000000000
-  6.4032700000000000  -6.4032700000000000   6.4032700000000000
-  6.4032700000000000   6.4032700000000000  -6.4032700000000000
-# 581
- -6.4032700000000000   6.4032700000000000   6.4032700000000000
-  6.4032700000000000  -6.4032700000000000   6.4032700000000000
-  6.4032700000000000   6.4032700000000000  -6.4032700000000000
-# 582
-  8.2400000000000002   0.0000000000000000   0.0000000000000000
-  0.0000000000000000   8.2400000000000002   0.0000000000000000
-  0.0000000000000000   0.0000000000000000   8.2400000000000002
-# 583
-  8.2400000000000002   0.0000000000000000   0.0000000000000000
-  0.0000000000000000   8.2400000000000002   0.0000000000000000
-  0.0000000000000000   0.0000000000000000   8.2400000000000002
-# 584
- 12.8065400000000000   0.0000000000000000   0.0000000000000000
-  0.0000000000000000  12.8065400000000000   0.0000000000000000
-  0.0000000000000000   0.0000000000000000  12.8065400000000000
-# 585
-  8.2400000000000002   0.0000000000000000   0.0000000000000000
-  0.0000000000000000   8.2400000000000002   0.0000000000000000
-  0.0000000000000000   0.0000000000000000   8.2400000000000002
-# 586
-  8.2400000000000002   0.0000000000000000   0.0000000000000000
-  0.0000000000000000   8.2400000000000002   0.0000000000000000
-  0.0000000000000000   0.0000000000000000   8.2400000000000002
-# 587
-  8.2400000000000002   0.0000000000000000   0.0000000000000000
-  0.0000000000000000   8.2400000000000002   0.0000000000000000
-  0.0000000000000000   0.0000000000000000   8.2400000000000002
-# 588
- 12.8065400000000000   0.0000000000000000   0.0000000000000000
-  0.0000000000000000  12.8065400000000000   0.0000000000000000
-  0.0000000000000000   0.0000000000000000  12.8065400000000000
-# 589
- 10.0000000000000000   0.0000000000000000   0.0000000000000000
-  0.0000000000000000  10.0000000000000000   0.0000000000000000
-  0.0000000000000000   0.0000000000000000  10.0000000000000000
-# 590
- 10.0000000000000000   0.0000000000000000   0.0000000000000000
-  0.0000000000000000  10.0000000000000000   0.0000000000000000
-  0.0000000000000000   0.0000000000000000  10.0000000000000000
-# 591
- 10.0000000000000000   0.0000000000000000   0.0000000000000000
-  0.0000000000000000  10.0000000000000000   0.0000000000000000
-  0.0000000000000000   0.0000000000000000  10.0000000000000000
-# 592
- 10.0000000000000000   0.0000000000000000   0.0000000000000000
-  0.0000000000000000  10.0000000000000000   0.0000000000000000
-  0.0000000000000000   0.0000000000000000  10.0000000000000000
-# 593
-  8.2400000000000002   0.0000000000000000   0.0000000000000000
-  0.0000000000000000   8.2400000000000002   0.0000000000000000
-  0.0000000000000000   0.0000000000000000   8.2400000000000002
-# 594
- 12.8065400000000000   0.0000000000000000   0.0000000000000000
-  0.0000000000000000  12.8065400000000000   0.0000000000000000
-  0.0000000000000000   0.0000000000000000  12.8065400000000000
-# 595
- 12.8065400000000000   0.0000000000000000   0.0000000000000000
-  0.0000000000000000  12.8065400000000000   0.0000000000000000
-  0.0000000000000000   0.0000000000000000  12.8065400000000000
-# 596
- -6.4032700000000000   6.4032700000000000   6.4032700000000000
-  6.4032700000000000  -6.4032700000000000   6.4032700000000000
-  6.4032700000000000   6.4032700000000000  -6.4032700000000000
-# 597
- 10.0000000000000000   0.0000000000000000   0.0000000000000000
-  0.0000000000000000  10.0000000000000000   0.0000000000000000
-  0.0000000000000000   0.0000000000000000  10.0000000000000000
-# 598
- 10.0000000000000000   0.0000000000000000   0.0000000000000000
-  0.0000000000000000  10.0000000000000000   0.0000000000000000
-  0.0000000000000000   0.0000000000000000  10.0000000000000000
-# 599
- 10.0000000000000000   0.0000000000000000   0.0000000000000000
-  0.0000000000000000  10.0000000000000000   0.0000000000000000
-  0.0000000000000000   0.0000000000000000  10.0000000000000000
-# 600
- 10.0000000000000000   0.0000000000000000   0.0000000000000000
-  0.0000000000000000  10.0000000000000000   0.0000000000000000
-  0.0000000000000000   0.0000000000000000  10.0000000000000000
-# 601
-  8.2400000000000002   0.0000000000000000   0.0000000000000000
-  0.0000000000000000   8.2400000000000002   0.0000000000000000
-  0.0000000000000000   0.0000000000000000   8.2400000000000002
-# 602
-  8.2400000000000002   0.0000000000000000   0.0000000000000000
-  0.0000000000000000   8.2400000000000002   0.0000000000000000
-  0.0000000000000000   0.0000000000000000   8.2400000000000002
-# 603
-  8.2400000000000002   0.0000000000000000   0.0000000000000000
-  0.0000000000000000   8.2400000000000002   0.0000000000000000
-  0.0000000000000000   0.0000000000000000   8.2400000000000002
-# 604
- 12.8065400000000000   0.0000000000000000   0.0000000000000000
-  0.0000000000000000  12.8065400000000000   0.0000000000000000
-  0.0000000000000000   0.0000000000000000  12.8065400000000000
-# 605
- 12.8065400000000000   0.0000000000000000   0.0000000000000000
-  0.0000000000000000  12.8065400000000000   0.0000000000000000
-  0.0000000000000000   0.0000000000000000  12.8065400000000000
-# 606
- -6.4032700000000000   6.4032700000000000   6.4032700000000000
-  6.4032700000000000  -6.4032700000000000   6.4032700000000000
-  6.4032700000000000   6.4032700000000000  -6.4032700000000000
-# 607
- -6.4032700000000000   6.4032700000000000   6.4032700000000000
-  6.4032700000000000  -6.4032700000000000   6.4032700000000000
-  6.4032700000000000   6.4032700000000000  -6.4032700000000000
-# 608
-  8.2400000000000002   0.0000000000000000   0.0000000000000000
-  0.0000000000000000   8.2400000000000002   0.0000000000000000
-  0.0000000000000000   0.0000000000000000   8.2400000000000002
-# 609
-  8.2400000000000002   0.0000000000000000   0.0000000000000000
-  0.0000000000000000   8.2400000000000002   0.0000000000000000
-  0.0000000000000000   0.0000000000000000   8.2400000000000002
-# 610
- 12.8065400000000000   0.0000000000000000   0.0000000000000000
-  0.0000000000000000  12.8065400000000000   0.0000000000000000
-  0.0000000000000000   0.0000000000000000  12.8065400000000000
-# 611
- 10.0000000000000000   0.0000000000000000   0.0000000000000000
-  0.0000000000000000  10.0000000000000000   0.0000000000000000
-  0.0000000000000000   0.0000000000000000  10.0000000000000000
-# 612
- 10.0000000000000000   0.0000000000000000   0.0000000000000000
-  0.0000000000000000  10.0000000000000000   0.0000000000000000
-  0.0000000000000000   0.0000000000000000  10.0000000000000000
-# 613
- 10.0000000000000000   0.0000000000000000   0.0000000000000000
-  0.0000000000000000  10.0000000000000000   0.0000000000000000
-  0.0000000000000000   0.0000000000000000  10.0000000000000000
-# 614
- 10.0000000000000000   0.0000000000000000   0.0000000000000000
-  0.0000000000000000  10.0000000000000000   0.0000000000000000
-  0.0000000000000000   0.0000000000000000  10.0000000000000000
-# 615
- 12.8065400000000000   0.0000000000000000   0.0000000000000000
-  0.0000000000000000  12.8065400000000000   0.0000000000000000
-  0.0000000000000000   0.0000000000000000  12.8065400000000000
-# 616
- 12.8065400000000000   0.0000000000000000   0.0000000000000000
-  0.0000000000000000  12.8065400000000000   0.0000000000000000
-  0.0000000000000000   0.0000000000000000  12.8065400000000000
-# 617
- -6.4032700000000000   6.4032700000000000   6.4032700000000000
-  6.4032700000000000  -6.4032700000000000   6.4032700000000000
-  6.4032700000000000   6.4032700000000000  -6.4032700000000000
-# 618
- 10.0000000000000000   0.0000000000000000   0.0000000000000000
-  0.0000000000000000  10.0000000000000000   0.0000000000000000
-  0.0000000000000000   0.0000000000000000  10.0000000000000000
-# 619
- 10.0000000000000000   0.0000000000000000   0.0000000000000000
-  0.0000000000000000  10.0000000000000000   0.0000000000000000
-  0.0000000000000000   0.0000000000000000  10.0000000000000000
-# 620
- 10.0000000000000000   0.0000000000000000   0.0000000000000000
-  0.0000000000000000  10.0000000000000000   0.0000000000000000
-  0.0000000000000000   0.0000000000000000  10.0000000000000000
-# 621
- 10.0000000000000000   0.0000000000000000   0.0000000000000000
-  0.0000000000000000  10.0000000000000000   0.0000000000000000
-  0.0000000000000000   0.0000000000000000  10.0000000000000000
-# 622
- 10.0000000000000000   0.0000000000000000   0.0000000000000000
-  0.0000000000000000  10.0000000000000000   0.0000000000000000
-  0.0000000000000000   0.0000000000000000  10.0000000000000000
-# 623
- 10.0000000000000000   0.0000000000000000   0.0000000000000000
-  0.0000000000000000  10.0000000000000000   0.0000000000000000
-  0.0000000000000000   0.0000000000000000  10.0000000000000000
-# 624
- 10.0000000000000000   0.0000000000000000   0.0000000000000000
-  0.0000000000000000  10.0000000000000000   0.0000000000000000
-  0.0000000000000000   0.0000000000000000  10.0000000000000000
-# 625
- 10.0000000000000000   0.0000000000000000   0.0000000000000000
-  0.0000000000000000  10.0000000000000000   0.0000000000000000
-  0.0000000000000000   0.0000000000000000  10.0000000000000000
-# 626
- 12.8065400000000000   0.0000000000000000   0.0000000000000000
-  0.0000000000000000  12.8065400000000000   0.0000000000000000
-  0.0000000000000000   0.0000000000000000  12.8065400000000000
-# 627
-  8.2400000000000002   0.0000000000000000   0.0000000000000000
-  0.0000000000000000   8.2400000000000002   0.0000000000000000
-  0.0000000000000000   0.0000000000000000   8.2400000000000002
-# 628
- 12.8065400000000000   0.0000000000000000   0.0000000000000000
-  0.0000000000000000  12.8065400000000000   0.0000000000000000
-  0.0000000000000000   0.0000000000000000  12.8065400000000000
-# 629
- 12.8065400000000000   0.0000000000000000   0.0000000000000000
-  0.0000000000000000  12.8065400000000000   0.0000000000000000
-  0.0000000000000000   0.0000000000000000  12.8065400000000000
-# 630
- -6.4032700000000000   6.4032700000000000   6.4032700000000000
-  6.4032700000000000  -6.4032700000000000   6.4032700000000000
-  6.4032700000000000   6.4032700000000000  -6.4032700000000000
-# 631
- 10.0000000000000000   0.0000000000000000   0.0000000000000000
-  0.0000000000000000  10.0000000000000000   0.0000000000000000
-  0.0000000000000000   0.0000000000000000  10.0000000000000000
-# 632
- 10.0000000000000000   0.0000000000000000   0.0000000000000000
-  0.0000000000000000  10.0000000000000000   0.0000000000000000
-  0.0000000000000000   0.0000000000000000  10.0000000000000000
-# 633
-  8.2400000000000002   0.0000000000000000   0.0000000000000000
-  0.0000000000000000   8.2400000000000002   0.0000000000000000
-  0.0000000000000000   0.0000000000000000   8.2400000000000002
-# 634
-  8.2400000000000002   0.0000000000000000   0.0000000000000000
-  0.0000000000000000   8.2400000000000002   0.0000000000000000
-  0.0000000000000000   0.0000000000000000   8.2400000000000002
-# 635
- 10.0000000000000000   0.0000000000000000   0.0000000000000000
-  0.0000000000000000  10.0000000000000000   0.0000000000000000
-  0.0000000000000000   0.0000000000000000  10.0000000000000000
-# 636
- 10.0000000000000000   0.0000000000000000   0.0000000000000000
-  0.0000000000000000  10.0000000000000000   0.0000000000000000
-  0.0000000000000000   0.0000000000000000  10.0000000000000000
-# 637
- 12.8065400000000000   0.0000000000000000   0.0000000000000000
-  0.0000000000000000  12.8065400000000000   0.0000000000000000
-  0.0000000000000000   0.0000000000000000  12.8065400000000000
-# 638
- -6.4032700000000000   6.4032700000000000   6.4032700000000000
-  6.4032700000000000  -6.4032700000000000   6.4032700000000000
-  6.4032700000000000   6.4032700000000000  -6.4032700000000000
-# 639
- 12.8065400000000000   0.0000000000000000   0.0000000000000000
-  0.0000000000000000  12.8065400000000000   0.0000000000000000
-  0.0000000000000000   0.0000000000000000  12.8065400000000000
-# 640
- -6.4032700000000000   6.4032700000000000   6.4032700000000000
-  6.4032700000000000  -6.4032700000000000   6.4032700000000000
-  6.4032700000000000   6.4032700000000000  -6.4032700000000000
-# 641
- 10.0000000000000000   0.0000000000000000   0.0000000000000000
-  0.0000000000000000  10.0000000000000000   0.0000000000000000
-  0.0000000000000000   0.0000000000000000  10.0000000000000000
-# 642
- 10.0000000000000000   0.0000000000000000   0.0000000000000000
-  0.0000000000000000  10.0000000000000000   0.0000000000000000
-  0.0000000000000000   0.0000000000000000  10.0000000000000000
-# 643
- 10.0000000000000000   0.0000000000000000   0.0000000000000000
-  0.0000000000000000  10.0000000000000000   0.0000000000000000
-  0.0000000000000000   0.0000000000000000  10.0000000000000000
-# 644
- 10.0000000000000000   0.0000000000000000   0.0000000000000000
-  0.0000000000000000  10.0000000000000000   0.0000000000000000
-  0.0000000000000000   0.0000000000000000  10.0000000000000000
-# 645
-  8.2400000000000002   0.0000000000000000   0.0000000000000000
-  0.0000000000000000   8.2400000000000002   0.0000000000000000
-  0.0000000000000000   0.0000000000000000   8.2400000000000002
-# 646
- 12.8065400000000000   0.0000000000000000   0.0000000000000000
-  0.0000000000000000  12.8065400000000000   0.0000000000000000
-  0.0000000000000000   0.0000000000000000  12.8065400000000000
-# 647
- 12.8065400000000000   0.0000000000000000   0.0000000000000000
-  0.0000000000000000  12.8065400000000000   0.0000000000000000
-  0.0000000000000000   0.0000000000000000  12.8065400000000000
-# 648
- -6.4032700000000000   6.4032700000000000   6.4032700000000000
-  6.4032700000000000  -6.4032700000000000   6.4032700000000000
-  6.4032700000000000   6.4032700000000000  -6.4032700000000000
-# 649
- 12.8065400000000000   0.0000000000000000   0.0000000000000000
-  0.0000000000000000  12.8065400000000000   0.0000000000000000
-  0.0000000000000000   0.0000000000000000  12.8065400000000000
-# 650
- -6.4032700000000000   6.4032700000000000   6.4032700000000000
-  6.4032700000000000  -6.4032700000000000   6.4032700000000000
-  6.4032700000000000   6.4032700000000000  -6.4032700000000000
-# 651
- 10.0000000000000000   0.0000000000000000   0.0000000000000000
-  0.0000000000000000  10.0000000000000000   0.0000000000000000
-  0.0000000000000000   0.0000000000000000  10.0000000000000000
-# 652
- 10.0000000000000000   0.0000000000000000   0.0000000000000000
-  0.0000000000000000  10.0000000000000000   0.0000000000000000
-  0.0000000000000000   0.0000000000000000  10.0000000000000000
-# 653
-  8.2400000000000002   0.0000000000000000   0.0000000000000000
-  0.0000000000000000   8.2400000000000002   0.0000000000000000
-  0.0000000000000000   0.0000000000000000   8.2400000000000002
-# 654
-  8.2400000000000002   0.0000000000000000   0.0000000000000000
-  0.0000000000000000   8.2400000000000002   0.0000000000000000
-  0.0000000000000000   0.0000000000000000   8.2400000000000002
-# 655
- 12.8065400000000000   0.0000000000000000   0.0000000000000000
-  0.0000000000000000  12.8065400000000000   0.0000000000000000
-  0.0000000000000000   0.0000000000000000  12.8065400000000000
-# 656
-  8.2400000000000002   0.0000000000000000   0.0000000000000000
-  0.0000000000000000   8.2400000000000002   0.0000000000000000
-  0.0000000000000000   0.0000000000000000   8.2400000000000002
-# 657
- 12.8065400000000000   0.0000000000000000   0.0000000000000000
-  0.0000000000000000  12.8065400000000000   0.0000000000000000
-  0.0000000000000000   0.0000000000000000  12.8065400000000000
-# 658
- 10.0000000000000000   0.0000000000000000   0.0000000000000000
-  0.0000000000000000  10.0000000000000000   0.0000000000000000
-  0.0000000000000000   0.0000000000000000  10.0000000000000000
-# 659
- 10.0000000000000000   0.0000000000000000   0.0000000000000000
-  0.0000000000000000  10.0000000000000000   0.0000000000000000
-  0.0000000000000000   0.0000000000000000  10.0000000000000000
-# 660
- 10.0000000000000000   0.0000000000000000   0.0000000000000000
-  0.0000000000000000  10.0000000000000000   0.0000000000000000
-  0.0000000000000000   0.0000000000000000  10.0000000000000000
-# 661
- 10.0000000000000000   0.0000000000000000   0.0000000000000000
-  0.0000000000000000  10.0000000000000000   0.0000000000000000
-  0.0000000000000000   0.0000000000000000  10.0000000000000000
-# 662
-  8.2400000000000002   0.0000000000000000   0.0000000000000000
-  0.0000000000000000   8.2400000000000002   0.0000000000000000
-  0.0000000000000000   0.0000000000000000   8.2400000000000002
-# 663
-  8.2400000000000002   0.0000000000000000   0.0000000000000000
-  0.0000000000000000   8.2400000000000002   0.0000000000000000
-  0.0000000000000000   0.0000000000000000   8.2400000000000002
-# 664
- 12.8065400000000000   0.0000000000000000   0.0000000000000000
-  0.0000000000000000  12.8065400000000000   0.0000000000000000
-  0.0000000000000000   0.0000000000000000  12.8065400000000000
-# 665
-  8.2400000000000002   0.0000000000000000   0.0000000000000000
-  0.0000000000000000   8.2400000000000002   0.0000000000000000
-  0.0000000000000000   0.0000000000000000   8.2400000000000002
-# 666
-  8.2400000000000002   0.0000000000000000   0.0000000000000000
-  0.0000000000000000   8.2400000000000002   0.0000000000000000
-  0.0000000000000000   0.0000000000000000   8.2400000000000002
-# 667
- 12.8065400000000000   0.0000000000000000   0.0000000000000000
-  0.0000000000000000  12.8065400000000000   0.0000000000000000
-  0.0000000000000000   0.0000000000000000  12.8065400000000000
-# 668
-  8.2400000000000002   0.0000000000000000   0.0000000000000000
-  0.0000000000000000   8.2400000000000002   0.0000000000000000
-  0.0000000000000000   0.0000000000000000   8.2400000000000002
-# 669
- 10.0000000000000000   0.0000000000000000   0.0000000000000000
-  0.0000000000000000  10.0000000000000000   0.0000000000000000
-  0.0000000000000000   0.0000000000000000  10.0000000000000000
-# 670
- 10.0000000000000000   0.0000000000000000   0.0000000000000000
-  0.0000000000000000  10.0000000000000000   0.0000000000000000
-  0.0000000000000000   0.0000000000000000  10.0000000000000000
-# 671
- 10.0000000000000000   0.0000000000000000   0.0000000000000000
-  0.0000000000000000  10.0000000000000000   0.0000000000000000
-  0.0000000000000000   0.0000000000000000  10.0000000000000000
-# 672
- 10.0000000000000000   0.0000000000000000   0.0000000000000000
-  0.0000000000000000  10.0000000000000000   0.0000000000000000
-  0.0000000000000000   0.0000000000000000  10.0000000000000000
-# 673
-  8.2400000000000002   0.0000000000000000   0.0000000000000000
-  0.0000000000000000   8.2400000000000002   0.0000000000000000
-  0.0000000000000000   0.0000000000000000   8.2400000000000002
-# 674
- 10.0000000000000000   0.0000000000000000   0.0000000000000000
-  0.0000000000000000  10.0000000000000000   0.0000000000000000
-  0.0000000000000000   0.0000000000000000  10.0000000000000000
-# 675
- 10.0000000000000000   0.0000000000000000   0.0000000000000000
-  0.0000000000000000  10.0000000000000000   0.0000000000000000
-  0.0000000000000000   0.0000000000000000  10.0000000000000000
-# 676
- 10.0000000000000000   0.0000000000000000   0.0000000000000000
-  0.0000000000000000  10.0000000000000000   0.0000000000000000
-  0.0000000000000000   0.0000000000000000  10.0000000000000000
-# 677
- 10.0000000000000000   0.0000000000000000   0.0000000000000000
-  0.0000000000000000  10.0000000000000000   0.0000000000000000
-  0.0000000000000000   0.0000000000000000  10.0000000000000000
-# 678
-  8.2400000000000002   0.0000000000000000   0.0000000000000000
-  0.0000000000000000   8.2400000000000002   0.0000000000000000
-  0.0000000000000000   0.0000000000000000   8.2400000000000002
-# 679
-  8.2400000000000002   0.0000000000000000   0.0000000000000000
-  0.0000000000000000   8.2400000000000002   0.0000000000000000
-  0.0000000000000000   0.0000000000000000   8.2400000000000002
-# 680
-  8.2400000000000002   0.0000000000000000   0.0000000000000000
-  0.0000000000000000   8.2400000000000002   0.0000000000000000
-  0.0000000000000000   0.0000000000000000   8.2400000000000002
-# 681
- 12.8065400000000000   0.0000000000000000   0.0000000000000000
-  0.0000000000000000  12.8065400000000000   0.0000000000000000
-  0.0000000000000000   0.0000000000000000  12.8065400000000000
-# 682
- 10.0000000000000000   0.0000000000000000   0.0000000000000000
-  0.0000000000000000  10.0000000000000000   0.0000000000000000
-  0.0000000000000000   0.0000000000000000  10.0000000000000000
-# 683
- 10.0000000000000000   0.0000000000000000   0.0000000000000000
-  0.0000000000000000  10.0000000000000000   0.0000000000000000
-  0.0000000000000000   0.0000000000000000  10.0000000000000000
-# 684
- 12.8065400000000000   0.0000000000000000   0.0000000000000000
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-  0.0000000000000000   0.0000000000000000  12.8065400000000000
-# 685
- 12.8065400000000000   0.0000000000000000   0.0000000000000000
-  0.0000000000000000  12.8065400000000000   0.0000000000000000
-  0.0000000000000000   0.0000000000000000  12.8065400000000000
-# 686
- -6.4032700000000000   6.4032700000000000   6.4032700000000000
-  6.4032700000000000  -6.4032700000000000   6.4032700000000000
-  6.4032700000000000   6.4032700000000000  -6.4032700000000000
-# 687
- -6.4032700000000000   6.4032700000000000   6.4032700000000000
-  6.4032700000000000  -6.4032700000000000   6.4032700000000000
-  6.4032700000000000   6.4032700000000000  -6.4032700000000000
-# 688
- -6.4032700000000000   6.4032700000000000   6.4032700000000000
-  6.4032700000000000  -6.4032700000000000   6.4032700000000000
-  6.4032700000000000   6.4032700000000000  -6.4032700000000000
-# 689
- -6.4032700000000000   6.4032700000000000   6.4032700000000000
-  6.4032700000000000  -6.4032700000000000   6.4032700000000000
-  6.4032700000000000   6.4032700000000000  -6.4032700000000000
-# 690
-  8.2400000000000002   0.0000000000000000   0.0000000000000000
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-# 691
- 12.8065400000000000   0.0000000000000000   0.0000000000000000
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-# 692
- -6.4032700000000000   6.4032700000000000   6.4032700000000000
-  6.4032700000000000  -6.4032700000000000   6.4032700000000000
-  6.4032700000000000   6.4032700000000000  -6.4032700000000000
-# 693
-  8.2400000000000002   0.0000000000000000   0.0000000000000000
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-# 694
- 10.0000000000000000   0.0000000000000000   0.0000000000000000
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-# 695
- 10.0000000000000000   0.0000000000000000   0.0000000000000000
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-# 696
- 10.0000000000000000   0.0000000000000000   0.0000000000000000
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-# 697
- 10.0000000000000000   0.0000000000000000   0.0000000000000000
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-# 698
- 10.0000000000000000   0.0000000000000000   0.0000000000000000
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-# 699
- 10.0000000000000000   0.0000000000000000   0.0000000000000000
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-# 700
- 10.0000000000000000   0.0000000000000000   0.0000000000000000
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-# 701
- 10.0000000000000000   0.0000000000000000   0.0000000000000000
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-# 702
-  8.2400000000000002   0.0000000000000000   0.0000000000000000
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-# 703
-  8.2400000000000002   0.0000000000000000   0.0000000000000000
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-# 704
-  8.2400000000000002   0.0000000000000000   0.0000000000000000
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-# 705
- 12.8065400000000000   0.0000000000000000   0.0000000000000000
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-# 706
- 12.8065400000000000   0.0000000000000000   0.0000000000000000
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-# 707
- 12.8065400000000000   0.0000000000000000   0.0000000000000000
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-# 708
- -6.4032700000000000   6.4032700000000000   6.4032700000000000
-  6.4032700000000000  -6.4032700000000000   6.4032700000000000
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-# 709
- -6.4032700000000000   6.4032700000000000   6.4032700000000000
-  6.4032700000000000  -6.4032700000000000   6.4032700000000000
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-# 710
- -6.4032700000000000   6.4032700000000000   6.4032700000000000
-  6.4032700000000000  -6.4032700000000000   6.4032700000000000
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-# 711
- -6.4032700000000000   6.4032700000000000   6.4032700000000000
-  6.4032700000000000  -6.4032700000000000   6.4032700000000000
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-# 712
-  8.2400000000000002   0.0000000000000000   0.0000000000000000
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-# 713
-  8.2400000000000002   0.0000000000000000   0.0000000000000000
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-# 714
- 12.8065400000000000   0.0000000000000000   0.0000000000000000
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-# 715
- 10.0000000000000000   0.0000000000000000   0.0000000000000000
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-# 716
- 10.0000000000000000   0.0000000000000000   0.0000000000000000
-  0.0000000000000000  10.0000000000000000   0.0000000000000000
-  0.0000000000000000   0.0000000000000000  10.0000000000000000
-# 717
-  8.2400000000000002   0.0000000000000000   0.0000000000000000
-  0.0000000000000000   8.2400000000000002   0.0000000000000000
-  0.0000000000000000   0.0000000000000000   8.2400000000000002
-# 718
- 12.8065400000000000   0.0000000000000000   0.0000000000000000
-  0.0000000000000000  12.8065400000000000   0.0000000000000000
-  0.0000000000000000   0.0000000000000000  12.8065400000000000
-# 719
-  8.2400000000000002   0.0000000000000000   0.0000000000000000
-  0.0000000000000000   8.2400000000000002   0.0000000000000000
-  0.0000000000000000   0.0000000000000000   8.2400000000000002
-# 720
- 10.0000000000000000   0.0000000000000000   0.0000000000000000
-  0.0000000000000000  10.0000000000000000   0.0000000000000000
-  0.0000000000000000   0.0000000000000000  10.0000000000000000
-# 721
- 10.0000000000000000   0.0000000000000000   0.0000000000000000
-  0.0000000000000000  10.0000000000000000   0.0000000000000000
-  0.0000000000000000   0.0000000000000000  10.0000000000000000
-# 722
- 10.0000000000000000   0.0000000000000000   0.0000000000000000
-  0.0000000000000000  10.0000000000000000   0.0000000000000000
-  0.0000000000000000   0.0000000000000000  10.0000000000000000
-# 723
- 10.0000000000000000   0.0000000000000000   0.0000000000000000
-  0.0000000000000000  10.0000000000000000   0.0000000000000000
-  0.0000000000000000   0.0000000000000000  10.0000000000000000
-# 724
- 10.0000000000000000   0.0000000000000000   0.0000000000000000
-  0.0000000000000000  10.0000000000000000   0.0000000000000000
-  0.0000000000000000   0.0000000000000000  10.0000000000000000
-# 725
- 10.0000000000000000   0.0000000000000000   0.0000000000000000
-  0.0000000000000000  10.0000000000000000   0.0000000000000000
-  0.0000000000000000   0.0000000000000000  10.0000000000000000
-# 726
-  8.2400000000000002   0.0000000000000000   0.0000000000000000
-  0.0000000000000000   8.2400000000000002   0.0000000000000000
-  0.0000000000000000   0.0000000000000000   8.2400000000000002
-# 727
-  8.2400000000000002   0.0000000000000000   0.0000000000000000
-  0.0000000000000000   8.2400000000000002   0.0000000000000000
-  0.0000000000000000   0.0000000000000000   8.2400000000000002
-# 728
- 12.8065400000000000   0.0000000000000000   0.0000000000000000
-  0.0000000000000000  12.8065400000000000   0.0000000000000000
-  0.0000000000000000   0.0000000000000000  12.8065400000000000
-# 729
- 12.8065400000000000   0.0000000000000000   0.0000000000000000
-  0.0000000000000000  12.8065400000000000   0.0000000000000000
-  0.0000000000000000   0.0000000000000000  12.8065400000000000
-# 730
- -6.4032700000000000   6.4032700000000000   6.4032700000000000
-  6.4032700000000000  -6.4032700000000000   6.4032700000000000
-  6.4032700000000000   6.4032700000000000  -6.4032700000000000
-# 731
- -6.4032700000000000   6.4032700000000000   6.4032700000000000
-  6.4032700000000000  -6.4032700000000000   6.4032700000000000
-  6.4032700000000000   6.4032700000000000  -6.4032700000000000
-# 732
- 12.8065400000000000   0.0000000000000000   0.0000000000000000
-  0.0000000000000000  12.8065400000000000   0.0000000000000000
-  0.0000000000000000   0.0000000000000000  12.8065400000000000
-# 733
- -6.4032700000000000   6.4032700000000000   6.4032700000000000
-  6.4032700000000000  -6.4032700000000000   6.4032700000000000
-  6.4032700000000000   6.4032700000000000  -6.4032700000000000
-# 734
-  8.2400000000000002   0.0000000000000000   0.0000000000000000
-  0.0000000000000000   8.2400000000000002   0.0000000000000000
-  0.0000000000000000   0.0000000000000000   8.2400000000000002
-# 735
- 10.0000000000000000   0.0000000000000000   0.0000000000000000
-  0.0000000000000000  10.0000000000000000   0.0000000000000000
-  0.0000000000000000   0.0000000000000000  10.0000000000000000
-# 736
- 10.0000000000000000   0.0000000000000000   0.0000000000000000
-  0.0000000000000000  10.0000000000000000   0.0000000000000000
-  0.0000000000000000   0.0000000000000000  10.0000000000000000
-# 737
-  8.2400000000000002   0.0000000000000000   0.0000000000000000
-  0.0000000000000000   8.2400000000000002   0.0000000000000000
-  0.0000000000000000   0.0000000000000000   8.2400000000000002
-# 738
- 10.0000000000000000   0.0000000000000000   0.0000000000000000
-  0.0000000000000000  10.0000000000000000   0.0000000000000000
-  0.0000000000000000   0.0000000000000000  10.0000000000000000
-# 739
- 10.0000000000000000   0.0000000000000000   0.0000000000000000
-  0.0000000000000000  10.0000000000000000   0.0000000000000000
-  0.0000000000000000   0.0000000000000000  10.0000000000000000
-# 740
-  8.2400000000000002   0.0000000000000000   0.0000000000000000
-  0.0000000000000000   8.2400000000000002   0.0000000000000000
-  0.0000000000000000   0.0000000000000000   8.2400000000000002
-# 741
- 12.8065400000000000   0.0000000000000000   0.0000000000000000
-  0.0000000000000000  12.8065400000000000   0.0000000000000000
-  0.0000000000000000   0.0000000000000000  12.8065400000000000
-# 742
- 10.0000000000000000   0.0000000000000000   0.0000000000000000
-  0.0000000000000000  10.0000000000000000   0.0000000000000000
-  0.0000000000000000   0.0000000000000000  10.0000000000000000
-# 743
- 10.0000000000000000   0.0000000000000000   0.0000000000000000
-  0.0000000000000000  10.0000000000000000   0.0000000000000000
-  0.0000000000000000   0.0000000000000000  10.0000000000000000
-# 744
-  8.2400000000000002   0.0000000000000000   0.0000000000000000
-  0.0000000000000000   8.2400000000000002   0.0000000000000000
-  0.0000000000000000   0.0000000000000000   8.2400000000000002
-# 745
-  8.2400000000000002   0.0000000000000000   0.0000000000000000
-  0.0000000000000000   8.2400000000000002   0.0000000000000000
-  0.0000000000000000   0.0000000000000000   8.2400000000000002
-# 746
- 12.8065400000000000   0.0000000000000000   0.0000000000000000
-  0.0000000000000000  12.8065400000000000   0.0000000000000000
-  0.0000000000000000   0.0000000000000000  12.8065400000000000
-# 747
- -6.4032700000000000   6.4032700000000000   6.4032700000000000
-  6.4032700000000000  -6.4032700000000000   6.4032700000000000
-  6.4032700000000000   6.4032700000000000  -6.4032700000000000
-# 748
- 10.0000000000000000   0.0000000000000000   0.0000000000000000
-  0.0000000000000000  10.0000000000000000   0.0000000000000000
-  0.0000000000000000   0.0000000000000000  10.0000000000000000
-# 749
- 10.0000000000000000   0.0000000000000000   0.0000000000000000
-  0.0000000000000000  10.0000000000000000   0.0000000000000000
-  0.0000000000000000   0.0000000000000000  10.0000000000000000
-# 750
- 10.0000000000000000   0.0000000000000000   0.0000000000000000
-  0.0000000000000000  10.0000000000000000   0.0000000000000000
-  0.0000000000000000   0.0000000000000000  10.0000000000000000
-# 751
- 10.0000000000000000   0.0000000000000000   0.0000000000000000
-  0.0000000000000000  10.0000000000000000   0.0000000000000000
-  0.0000000000000000   0.0000000000000000  10.0000000000000000
-# 752
-  8.2400000000000002   0.0000000000000000   0.0000000000000000
-  0.0000000000000000   8.2400000000000002   0.0000000000000000
-  0.0000000000000000   0.0000000000000000   8.2400000000000002
-# 753
- 12.8065400000000000   0.0000000000000000   0.0000000000000000
-  0.0000000000000000  12.8065400000000000   0.0000000000000000
-  0.0000000000000000   0.0000000000000000  12.8065400000000000
-# 754
- 12.8065400000000000   0.0000000000000000   0.0000000000000000
-  0.0000000000000000  12.8065400000000000   0.0000000000000000
-  0.0000000000000000   0.0000000000000000  12.8065400000000000
-# 755
- -6.4032700000000000   6.4032700000000000   6.4032700000000000
-  6.4032700000000000  -6.4032700000000000   6.4032700000000000
-  6.4032700000000000   6.4032700000000000  -6.4032700000000000
-# 756
- 10.0000000000000000   0.0000000000000000   0.0000000000000000
-  0.0000000000000000  10.0000000000000000   0.0000000000000000
-  0.0000000000000000   0.0000000000000000  10.0000000000000000
-# 757
- 10.0000000000000000   0.0000000000000000   0.0000000000000000
-  0.0000000000000000  10.0000000000000000   0.0000000000000000
-  0.0000000000000000   0.0000000000000000  10.0000000000000000
-# 758
- 10.0000000000000000   0.0000000000000000   0.0000000000000000
-  0.0000000000000000  10.0000000000000000   0.0000000000000000
-  0.0000000000000000   0.0000000000000000  10.0000000000000000
-# 759
- 10.0000000000000000   0.0000000000000000   0.0000000000000000
-  0.0000000000000000  10.0000000000000000   0.0000000000000000
-  0.0000000000000000   0.0000000000000000  10.0000000000000000
-# 760
- 12.8065400000000000   0.0000000000000000   0.0000000000000000
-  0.0000000000000000  12.8065400000000000   0.0000000000000000
-  0.0000000000000000   0.0000000000000000  12.8065400000000000
-# 761
- -6.4032700000000000   6.4032700000000000   6.4032700000000000
-  6.4032700000000000  -6.4032700000000000   6.4032700000000000
-  6.4032700000000000   6.4032700000000000  -6.4032700000000000
-# 762
- 10.0000000000000000   0.0000000000000000   0.0000000000000000
-  0.0000000000000000  10.0000000000000000   0.0000000000000000
-  0.0000000000000000   0.0000000000000000  10.0000000000000000
-# 763
- 10.0000000000000000   0.0000000000000000   0.0000000000000000
-  0.0000000000000000  10.0000000000000000   0.0000000000000000
-  0.0000000000000000   0.0000000000000000  10.0000000000000000
-# 764
- 10.0000000000000000   0.0000000000000000   0.0000000000000000
-  0.0000000000000000  10.0000000000000000   0.0000000000000000
-  0.0000000000000000   0.0000000000000000  10.0000000000000000
-# 765
- 10.0000000000000000   0.0000000000000000   0.0000000000000000
-  0.0000000000000000  10.0000000000000000   0.0000000000000000
-  0.0000000000000000   0.0000000000000000  10.0000000000000000
-# 766
-  8.2400000000000002   0.0000000000000000   0.0000000000000000
-  0.0000000000000000   8.2400000000000002   0.0000000000000000
-  0.0000000000000000   0.0000000000000000   8.2400000000000002
-# 767
- 12.8065400000000000   0.0000000000000000   0.0000000000000000
-  0.0000000000000000  12.8065400000000000   0.0000000000000000
-  0.0000000000000000   0.0000000000000000  12.8065400000000000
-# 768
- 12.8065400000000000   0.0000000000000000   0.0000000000000000
-  0.0000000000000000  12.8065400000000000   0.0000000000000000
-  0.0000000000000000   0.0000000000000000  12.8065400000000000
-# 769
- -6.4032700000000000   6.4032700000000000   6.4032700000000000
-  6.4032700000000000  -6.4032700000000000   6.4032700000000000
-  6.4032700000000000   6.4032700000000000  -6.4032700000000000
-# 770
- -6.4032700000000000   6.4032700000000000   6.4032700000000000
-  6.4032700000000000  -6.4032700000000000   6.4032700000000000
-  6.4032700000000000   6.4032700000000000  -6.4032700000000000
-# 771
- -6.4032700000000000   6.4032700000000000   6.4032700000000000
-  6.4032700000000000  -6.4032700000000000   6.4032700000000000
-  6.4032700000000000   6.4032700000000000  -6.4032700000000000
-# 772
- -6.4032700000000000   6.4032700000000000   6.4032700000000000
-  6.4032700000000000  -6.4032700000000000   6.4032700000000000
-  6.4032700000000000   6.4032700000000000  -6.4032700000000000
-# 773
-  8.2400000000000002   0.0000000000000000   0.0000000000000000
-  0.0000000000000000   8.2400000000000002   0.0000000000000000
-  0.0000000000000000   0.0000000000000000   8.2400000000000002
-# 774
-  8.2400000000000002   0.0000000000000000   0.0000000000000000
-  0.0000000000000000   8.2400000000000002   0.0000000000000000
-  0.0000000000000000   0.0000000000000000   8.2400000000000002
-# 775
- 12.8065400000000000   0.0000000000000000   0.0000000000000000
-  0.0000000000000000  12.8065400000000000   0.0000000000000000
-  0.0000000000000000   0.0000000000000000  12.8065400000000000
-# 776
- 10.0000000000000000   0.0000000000000000   0.0000000000000000
-  0.0000000000000000  10.0000000000000000   0.0000000000000000
-  0.0000000000000000   0.0000000000000000  10.0000000000000000
-# 777
- 10.0000000000000000   0.0000000000000000   0.0000000000000000
-  0.0000000000000000  10.0000000000000000   0.0000000000000000
-  0.0000000000000000   0.0000000000000000  10.0000000000000000
-# 778
-  8.2400000000000002   0.0000000000000000   0.0000000000000000
-  0.0000000000000000   8.2400000000000002   0.0000000000000000
-  0.0000000000000000   0.0000000000000000   8.2400000000000002
-# 779
- 12.8065400000000000   0.0000000000000000   0.0000000000000000
-  0.0000000000000000  12.8065400000000000   0.0000000000000000
-  0.0000000000000000   0.0000000000000000  12.8065400000000000
-# 780
-  8.2400000000000002   0.0000000000000000   0.0000000000000000
-  0.0000000000000000   8.2400000000000002   0.0000000000000000
-  0.0000000000000000   0.0000000000000000   8.2400000000000002
-# 781
- 12.8065400000000000   0.0000000000000000   0.0000000000000000
-  0.0000000000000000  12.8065400000000000   0.0000000000000000
-  0.0000000000000000   0.0000000000000000  12.8065400000000000
-# 782
- -6.4032700000000000   6.4032700000000000   6.4032700000000000
-  6.4032700000000000  -6.4032700000000000   6.4032700000000000
-  6.4032700000000000   6.4032700000000000  -6.4032700000000000
-# 783
  10.0000000000000000   0.0000000000000000   0.0000000000000000
   0.0000000000000000  10.0000000000000000   0.0000000000000000
   0.0000000000000000   0.0000000000000000  10.0000000000000000
diff --git a/test/functional/python/niggli_lattices.dat b/test/functional/python/niggli_lattices.dat
index 2bd21a9b0..a1dd419f2 100644
--- a/test/functional/python/niggli_lattices.dat
+++ b/test/functional/python/niggli_lattices.dat
@@ -1,3136 +1,8 @@
-# This file contains a set of reduced lattice parameters used as references.
+# This file contains a set of input lattice parameters.
 #
 # Three rows correspond basis vectors, a, b, c
 #
 # 1
- 10.3499951298926707   0.0000000000000000   0.0000000000000000
-  0.0000000000000000  10.3499951298926707   0.0000000000000000
-  0.0000000000000000   0.0000000000000000  10.3499951298926707
-# 2
-  7.2659965810434937   0.0000000000000000   0.0000000000000000
-  0.0000000000000000   7.2659965810434937   0.0000000000000000
-  0.0000000000000000   0.0000000000000000   7.2659965810434937
-# 3
- 12.1539942810353114   0.0000000000000000   0.0000000000000000
-  0.0000000000000000  12.1539942810353114   0.0000000000000000
-  0.0000000000000000   0.0000000000000000  12.1539942810353114
-# 4
- 18.7499911773417942   0.0000000000000000   0.0000000000000000
-  0.0000000000000000  18.7499911773417942   0.0000000000000000
-  0.0000000000000000   0.0000000000000000  18.7499911773417942
-# 5
- 10.1453952261655171   0.0000000000000000   0.0000000000000000
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-  0.0000000000000000   0.0000000000000000  10.1453952261655171
-# 6
- 10.2499951769468431   0.0000000000000000   0.0000000000000000
-  0.0000000000000000  10.2499951769468431   0.0000000000000000
-  0.0000000000000000   0.0000000000000000  10.2499951769468431
-# 7
-  7.8399963109525155   0.0000000000000000   0.0000000000000000
-  0.0000000000000000   7.8399963109525155   0.0000000000000000
-  0.0000000000000000   0.0000000000000000   7.8399963109525155
-# 8
- 12.7529939991807950   0.0000000000000000   0.0000000000000000
-  0.0000000000000000  12.7529939991807950   0.0000000000000000
-  0.0000000000000000   0.0000000000000000  12.7529939991807950
-# 9
- 10.9299948569784409   0.0000000000000000   0.0000000000000000
-  0.0000000000000000  10.9299948569784409   0.0000000000000000
-  0.0000000000000000   0.0000000000000000  10.9299948569784409
-# 10
-  8.4189960385088316   0.0000000000000000   0.0000000000000000
-  0.0000000000000000   8.4189960385088316   0.0000000000000000
-  0.0000000000000000   0.0000000000000000   8.4189960385088316
-# 11
-  7.4869964770537605   0.0000000000000000   0.0000000000000000
-  0.0000000000000000   7.4869964770537605   0.0000000000000000
-  0.0000000000000000   0.0000000000000000   7.4869964770537605
-# 12
-  5.4499974355473464   0.0000000000000000   0.0000000000000000
-  0.0000000000000000   5.4499974355473464   0.0000000000000000
-  0.0000000000000000   0.0000000000000000   5.4499974355473464
-# 13
-  5.6239973536730803   0.0000000000000000   0.0000000000000000
-  0.0000000000000000   5.6239973536730803   0.0000000000000000
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-# 14
-  5.6239973536730803   0.0000000000000000   0.0000000000000000
-  0.0000000000000000   5.6239973536730803   0.0000000000000000
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-# 15
- 10.9799948334513537   0.0000000000000000   0.0000000000000000
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-# 16
- 11.0299948099242631   0.0000000000000000   0.0000000000000000
-  0.0000000000000000  11.0299948099242631   0.0000000000000000
-  0.0000000000000000   0.0000000000000000  11.0299948099242631
-# 17
-  4.3999979296162053   0.0000000000000000   0.0000000000000000
-  0.0000000000000000   4.3999979296162053   0.0000000000000000
-  0.0000000000000000   0.0000000000000000   4.3999979296162053
-# 18
-  6.3099970308814211   0.0000000000000000   0.0000000000000000
-  0.0000000000000000   6.3099970308814211   0.0000000000000000
-  0.0000000000000000   0.0000000000000000   6.3099970308814211
-# 19
-  9.5429955096198782   0.0000000000000000   0.0000000000000000
-  0.0000000000000000   9.5429955096198782   0.0000000000000000
-  0.0000000000000000   0.0000000000000000   9.5429955096198782
-# 20
-  7.4229965071684347   0.0000000000000000   0.0000000000000000
-  0.0000000000000000   7.4229965071684347   0.0000000000000000
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-# 21
- 19.9099906315133381   0.0000000000000000   0.0000000000000000
-  0.0000000000000000  19.9099906315133381   0.0000000000000000
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-# 22
- 15.6989926129647372   0.0000000000000000   0.0000000000000000
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-# 23
-  9.6887954410148893   0.0000000000000000   0.0000000000000000
-  0.0000000000000000   9.6887954410148893   0.0000000000000000
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-# 24
-  6.7149968403120077   0.0000000000000000   0.0000000000000000
-  0.0000000000000000   6.7149968403120077   0.0000000000000000
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-# 25
-  6.7149968403120077   0.0000000000000000   0.0000000000000000
-  0.0000000000000000   6.7149968403120077   0.0000000000000000
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-# 26
- 10.2799951628305930   0.0000000000000000   0.0000000000000000
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-# 27
-  7.9359962657805072   0.0000000000000000   0.0000000000000000
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-# 28
- 21.7599897610110631   0.0000000000000000   0.0000000000000000
-  0.0000000000000000  21.7599897610110631   0.0000000000000000
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-# 29
- 12.3149942052780883   0.0000000000000000   0.0000000000000000
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-# 30
-  5.3929974623682275   0.0000000000000000   0.0000000000000000
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-# 31
-  8.3199960850924626   0.0000000000000000   0.0000000000000000
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-# 32
-  7.1759966233922485   0.0000000000000000   0.0000000000000000
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-# 33
-  7.5769964347050003   0.0000000000000000   0.0000000000000000
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-# 34
- 12.6999940241195048   0.0000000000000000   0.0000000000000000
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-# 35
- 10.1679952155312687   0.0000000000000000   0.0000000000000000
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-# 36
-  8.2939960973265503   0.0000000000000000   0.0000000000000000
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-# 37
-  6.0259971645152861   0.0000000000000000   0.0000000000000000
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-# 38
- 17.3439918389235253   0.0000000000000000   0.0000000000000000
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-# 39
- 12.1409942871523580   0.0000000000000000   0.0000000000000000
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-# 40
-  9.8179953802208928   0.0000000000000000   0.0000000000000000
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-# 41
-  8.5339959843965243   0.0000000000000000   0.0000000000000000
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-# 42
-  9.6379954649184096   0.0000000000000000   0.0000000000000000
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-# 43
-  5.7949972732104360   0.0000000000000000   0.0000000000000000
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-# 44
- 10.9899948287459370   0.0000000000000000   0.0000000000000000
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-# 45
- 16.2559923508729689   0.0000000000000000   0.0000000000000000
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-# 46
-  6.6699968614863874   0.0000000000000000   0.0000000000000000
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-# 47
- 10.2999951534197578   0.0000000000000000   0.0000000000000000
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-# 48
-  4.9039976924631548   0.0000000000000000   0.0000000000000000
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-# 49
-  4.9039976924631548   0.0000000000000000   0.0000000000000000
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-# 50
-  9.9899952992877097   0.0000000000000000   0.0000000000000000
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-# 51
-  8.1929961448512696   0.0000000000000000   0.0000000000000000
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-# 52
- 25.0599882082232170   0.0000000000000000   0.0000000000000000
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-  0.0000000000000000   0.0000000000000053  25.0599882082232170
-# 53
- 10.0459952729373647   0.0000000000000000   0.0000000000000000
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-# 54
- 10.1299952334118579   0.0000000000000000   0.0000000000000000
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-# 55
- 23.2549890575511107   0.0000000000000000   0.0000000000000000
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-# 56
- 15.7049926101414830   0.0000000000000000   0.0000000000000000
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-# 57
- 21.8099897374839671   0.0000000000000000   0.0000000000000000
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-# 58
- 18.2699914032018427   0.0000000000000000   0.0000000000000000
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-# 59
-  6.2209970727596406   0.0000000000000000   0.0000000000000000
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-# 60
- 12.6019940702325997   0.0000000000000000   0.0000000000000000
-  0.0000000000000000  12.6019940702325997   0.0000000000000000
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-# 61
- 12.3759941765750430   0.0000000000000000   0.0000000000000000
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-# 62
- 12.8065400000000000   0.0000000000000000   0.0000000000000000
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-# 63
- -6.4032700000000000   6.4032700000000000   6.4032700000000000
-  6.4032700000000000  -6.4032700000000000   6.4032700000000000
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-# 64
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-# 65
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-# 66
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-# 67
-  7.1099966544480102   0.0000000000000000   0.0000000000000000
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-# 68
- 10.5125950533825776   0.0000000000000000   0.0000000000000000
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-# 69
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-# 70
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-# 71
-  6.1979970835821048   0.0000000000000000   0.0000000000000000
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-# 72
-  7.1329966436255470   0.0000000000000000   0.0000000000000000
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-# 73
-  0.0000000000000000   0.0000000000000000   5.2239975418897897
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-# 74
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-# 75
-  0.0000000000000000   0.0000000000000000   9.8799953510473006
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-# 76
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-# 77
-  5.4589974313124738   0.0000000000000000   0.0000000000000000
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-# 78
-  0.0000000000000000   0.0000000000000000   3.7429982387621501
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-# 79
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-# 80
-  6.3412970161534687   0.0000000000000000   0.0000000000000000
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-# 81
-  0.0000000000000000   0.0000000000000000   6.9071967498738802
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-# 82
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-# 83
-  4.8189977324592039   0.0000000000000000   0.0000000000000000
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-# 84
-  4.8999976943453252   0.0000000000000000   0.0000000000000000
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-# 85
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-# 86
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-# 87
-  5.3099975014231919   0.0000000000000000   0.0000000000000000
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-# 88
-  5.4579974317830109   0.0000000000000000   0.0000000000000000
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-# 89
-  0.0000000000000000   0.0000000000000000  10.2999951534197596
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-# 90
-  3.3959984020401435   0.0000000000000000   0.0000000000000000
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-# 91
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-# 92
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-# 93
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-# 94
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-# 95
-  0.0000000000000000   0.0000000000000000   7.6399964050608702
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-# 96
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-# 97
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-# 98
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-# 99
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-# 100
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-# 101
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-# 102
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-# 103
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-# 104
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-# 105
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-# 106
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-# 107
- 10.4569950795447006   0.0000000000000000   0.0000000000000000
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-# 108
-  0.0000000000000000   0.0000000000000000   9.3407956047634304
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-# 109
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-# 110
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-# 111
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-# 112
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-# 113
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-# 114
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-# 115
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-# 116
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-# 117
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-# 118
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-# 119
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-# 120
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-# 121
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-# 122
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-# 123
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--14.0879933710075278   0.0000000000000000   0.0000000000000000
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-# 124
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-# 125
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--10.4229950955431203   0.0000000000000000   0.0000000000000000
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-# 126
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--12.3929941685758322   0.0000000000000000   0.0000000000000000
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-# 127
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--12.3929941685758322   0.0000000000000000   0.0000000000000000
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-# 128
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-# 129
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-# 130
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-# 131
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-# 132
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-# 133
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-# 134
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--11.5259945765355472   0.0000000000000000   0.0000000000000000
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-# 135
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-# 136
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-# 137
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--11.1929947332259569   0.0000000000000000   0.0000000000000000
-# 138
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-# 139
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-# 140
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-# 141
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-# 142
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-# 143
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-# 144
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-# 145
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-# 146
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-# 147
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-# 148
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-# 149
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-# 150
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-# 151
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-# 152
--10.1739952127080233   0.0000000000000000   0.0000000000000000
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-# 153
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-# 155
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-# 156
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-# 157
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-# 158
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-# 159
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-# 160
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-# 161
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-# 162
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-# 163
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-# 164
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-# 165
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-# 166
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-# 167
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-# 168
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-# 169
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-# 170
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-# 171
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-# 172
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-# 173
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-# 174
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-# 176
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-# 178
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-# 179
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-# 180
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-# 181
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-# 182
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-# 183
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-# 185
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-# 186
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-# 187
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-# 188
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-# 189
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-# 191
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-# 194
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-# 195
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-# 199
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-# 203
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-# 204
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-# 205
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-# 206
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-# 207
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-# 214
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-# 234
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-# 237
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-# 250
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-# 280
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-# 295
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-# 296
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-# 297
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-# 298
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-# 299
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-# 300
-  4.6862977949000992   0.0000000000000000   0.0000000000000000
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-# 301
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-# 302
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-# 303
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-# 304
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-# 305
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-# 306
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-# 307
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-# 308
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-# 309
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-# 310
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-# 311
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-# 312
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-# 313
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-# 314
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-# 315
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-# 316
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-# 317
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-# 318
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-# 319
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-# 320
-  0.0000000000000000   0.0000000000000000   9.0089957608891833
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-# 321
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-# 322
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-# 323
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-# 324
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-# 325
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-# 326
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-# 327
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-# 328
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-# 329
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-# 330
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-# 331
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-# 332
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-# 333
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-# 334
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-# 335
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-# 336
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-# 337
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-# 338
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-# 339
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-# 340
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-# 341
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-# 342
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-# 343
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-# 344
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-# 345
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-# 346
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-# 347
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-# 348
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-# 349
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-# 350
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-# 351
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-# 352
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-# 353
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-# 354
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-# 355
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-# 356
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-# 357
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-# 358
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-# 359
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-# 360
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-# 361
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-# 362
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-# 363
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-# 364
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-# 365
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-# 366
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-# 367
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-# 368
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-# 369
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-# 370
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-# 371
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-# 372
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-# 373
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-# 374
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-# 375
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-# 376
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-# 377
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-# 378
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-# 379
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-# 380
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-# 381
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-# 382
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-# 383
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-# 384
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-# 385
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-# 386
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-# 387
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-# 388
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-# 389
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-# 390
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-# 391
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-# 393
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-# 394
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-# 395
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-# 396
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-# 397
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-# 398
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-# 399
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-# 400
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-# 402
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-# 405
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-# 406
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-# 407
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-# 408
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-# 409
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-# 410
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-# 411
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-# 412
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-# 413
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-# 414
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-# 415
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-# 445
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-# 446
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-# 447
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-# 448
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-# 449
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-# 450
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-# 451
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-# 452
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-# 453
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-# 454
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-# 455
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-# 456
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-# 457
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-# 458
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-# 459
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-# 460
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-# 461
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-# 462
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-# 465
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-# 466
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-# 467
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-# 468
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-# 471
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-# 472
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-# 473
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-# 474
-  8.2400000000000002   0.0000000000000000   0.0000000000000000
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-# 475
-  8.2400000000000002   0.0000000000000000   0.0000000000000000
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-# 476
- 12.8065400000000000   0.0000000000000000   0.0000000000000000
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-# 477
- -6.4032700000000000   6.4032700000000000   6.4032700000000000
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-# 478
- -6.4032700000000000   6.4032700000000000   6.4032700000000000
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-# 479
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-# 480
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-# 481
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-# 482
- 10.0000000000000000   0.0000000000000000   0.0000000000000000
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-# 483
- 10.0000000000000000   0.0000000000000000   0.0000000000000000
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-# 484
- 10.0000000000000000   0.0000000000000000   0.0000000000000000
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-# 485
-  8.2400000000000002   0.0000000000000000   0.0000000000000000
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-# 486
-  8.2400000000000002   0.0000000000000000   0.0000000000000000
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-# 487
- 12.8065400000000000   0.0000000000000000   0.0000000000000000
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-# 488
- -6.4032700000000000   6.4032700000000000   6.4032700000000000
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-# 489
- 10.0000000000000000   0.0000000000000000   0.0000000000000000
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- 10.0000000000000000   0.0000000000000000   0.0000000000000000
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-# 491
-  8.2400000000000002   0.0000000000000000   0.0000000000000000
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-# 492
- 10.0000000000000000   0.0000000000000000   0.0000000000000000
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-# 493
- 10.0000000000000000   0.0000000000000000   0.0000000000000000
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-# 494
-  8.2400000000000002   0.0000000000000000   0.0000000000000000
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-# 495
- 10.0000000000000000   0.0000000000000000   0.0000000000000000
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-# 496
- 10.0000000000000000   0.0000000000000000   0.0000000000000000
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-  8.2400000000000002   0.0000000000000000   0.0000000000000000
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-# 498
- 12.8065400000000000   0.0000000000000000   0.0000000000000000
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-# 499
- 12.8065400000000000   0.0000000000000000   0.0000000000000000
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-# 500
- 10.0000000000000000   0.0000000000000000   0.0000000000000000
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-# 504
-  8.2400000000000002   0.0000000000000000   0.0000000000000000
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-# 505
-  8.2400000000000002   0.0000000000000000   0.0000000000000000
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-# 506
- 12.8065400000000000   0.0000000000000000   0.0000000000000000
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-# 507
- -6.4032700000000000   6.4032700000000000   6.4032700000000000
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-# 508
- 12.8065400000000000   0.0000000000000000   0.0000000000000000
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-# 509
- -6.4032700000000000   6.4032700000000000   6.4032700000000000
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-# 510
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-# 515
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-# 516
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-# 519
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-# 520
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-# 521
- 12.8065400000000000   0.0000000000000000   0.0000000000000000
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-# 522
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-# 528
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-# 529
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-# 530
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-# 531
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-# 537
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-# 538
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-# 539
- -6.4032700000000000   6.4032700000000000   6.4032700000000000
-  6.4032700000000000  -6.4032700000000000   6.4032700000000000
-  6.4032700000000000   6.4032700000000000  -6.4032700000000000
-# 540
- -6.4032700000000000   6.4032700000000000   6.4032700000000000
-  6.4032700000000000  -6.4032700000000000   6.4032700000000000
-  6.4032700000000000   6.4032700000000000  -6.4032700000000000
-# 541
- 10.0000000000000000   0.0000000000000000   0.0000000000000000
-  0.0000000000000000  10.0000000000000000   0.0000000000000000
-  0.0000000000000000   0.0000000000000000  10.0000000000000000
-# 542
- 10.0000000000000000   0.0000000000000000   0.0000000000000000
-  0.0000000000000000  10.0000000000000000   0.0000000000000000
-  0.0000000000000000   0.0000000000000000  10.0000000000000000
-# 543
- 12.8065400000000000   0.0000000000000000   0.0000000000000000
-  0.0000000000000000  12.8065400000000000   0.0000000000000000
-  0.0000000000000000   0.0000000000000000  12.8065400000000000
-# 544
- 12.8065400000000000   0.0000000000000000   0.0000000000000000
-  0.0000000000000000  12.8065400000000000   0.0000000000000000
-  0.0000000000000000   0.0000000000000000  12.8065400000000000
-# 545
- -6.4032700000000000   6.4032700000000000   6.4032700000000000
-  6.4032700000000000  -6.4032700000000000   6.4032700000000000
-  6.4032700000000000   6.4032700000000000  -6.4032700000000000
-# 546
- -6.4032700000000000   6.4032700000000000   6.4032700000000000
-  6.4032700000000000  -6.4032700000000000   6.4032700000000000
-  6.4032700000000000   6.4032700000000000  -6.4032700000000000
-# 547
- -6.4032700000000000   6.4032700000000000   6.4032700000000000
-  6.4032700000000000  -6.4032700000000000   6.4032700000000000
-  6.4032700000000000   6.4032700000000000  -6.4032700000000000
-# 548
- -6.4032700000000000   6.4032700000000000   6.4032700000000000
-  6.4032700000000000  -6.4032700000000000   6.4032700000000000
-  6.4032700000000000   6.4032700000000000  -6.4032700000000000
-# 549
- 10.0000000000000000   0.0000000000000000   0.0000000000000000
-  0.0000000000000000  10.0000000000000000   0.0000000000000000
-  0.0000000000000000   0.0000000000000000  10.0000000000000000
-# 550
- 10.0000000000000000   0.0000000000000000   0.0000000000000000
-  0.0000000000000000  10.0000000000000000   0.0000000000000000
-  0.0000000000000000   0.0000000000000000  10.0000000000000000
-# 551
- 10.0000000000000000   0.0000000000000000   0.0000000000000000
-  0.0000000000000000  10.0000000000000000   0.0000000000000000
-  0.0000000000000000   0.0000000000000000  10.0000000000000000
-# 552
- 10.0000000000000000   0.0000000000000000   0.0000000000000000
-  0.0000000000000000  10.0000000000000000   0.0000000000000000
-  0.0000000000000000   0.0000000000000000  10.0000000000000000
-# 553
-  8.2400000000000002   0.0000000000000000   0.0000000000000000
-  0.0000000000000000   8.2400000000000002   0.0000000000000000
-  0.0000000000000000   0.0000000000000000   8.2400000000000002
-# 554
- 12.8065400000000000   0.0000000000000000   0.0000000000000000
-  0.0000000000000000  12.8065400000000000   0.0000000000000000
-  0.0000000000000000   0.0000000000000000  12.8065400000000000
-# 555
- 12.8065400000000000   0.0000000000000000   0.0000000000000000
-  0.0000000000000000  12.8065400000000000   0.0000000000000000
-  0.0000000000000000   0.0000000000000000  12.8065400000000000
-# 556
- -6.4032700000000000   6.4032700000000000   6.4032700000000000
-  6.4032700000000000  -6.4032700000000000   6.4032700000000000
-  6.4032700000000000   6.4032700000000000  -6.4032700000000000
-# 557
- -6.4032700000000000   6.4032700000000000   6.4032700000000000
-  6.4032700000000000  -6.4032700000000000   6.4032700000000000
-  6.4032700000000000   6.4032700000000000  -6.4032700000000000
-# 558
- 10.0000000000000000   0.0000000000000000   0.0000000000000000
-  0.0000000000000000  10.0000000000000000   0.0000000000000000
-  0.0000000000000000   0.0000000000000000  10.0000000000000000
-# 559
- 10.0000000000000000   0.0000000000000000   0.0000000000000000
-  0.0000000000000000  10.0000000000000000   0.0000000000000000
-  0.0000000000000000   0.0000000000000000  10.0000000000000000
-# 560
- 10.0000000000000000   0.0000000000000000   0.0000000000000000
-  0.0000000000000000  10.0000000000000000   0.0000000000000000
-  0.0000000000000000   0.0000000000000000  10.0000000000000000
-# 561
- 10.0000000000000000   0.0000000000000000   0.0000000000000000
-  0.0000000000000000  10.0000000000000000   0.0000000000000000
-  0.0000000000000000   0.0000000000000000  10.0000000000000000
-# 562
-  8.2400000000000002   0.0000000000000000   0.0000000000000000
-  0.0000000000000000   8.2400000000000002   0.0000000000000000
-  0.0000000000000000   0.0000000000000000   8.2400000000000002
-# 563
- 10.0000000000000000   0.0000000000000000   0.0000000000000000
-  0.0000000000000000  10.0000000000000000   0.0000000000000000
-  0.0000000000000000   0.0000000000000000  10.0000000000000000
-# 564
- 10.0000000000000000   0.0000000000000000   0.0000000000000000
-  0.0000000000000000  10.0000000000000000   0.0000000000000000
-  0.0000000000000000   0.0000000000000000  10.0000000000000000
-# 565
-  8.2400000000000002   0.0000000000000000   0.0000000000000000
-  0.0000000000000000   8.2400000000000002   0.0000000000000000
-  0.0000000000000000   0.0000000000000000   8.2400000000000002
-# 566
-  8.2400000000000002   0.0000000000000000   0.0000000000000000
-  0.0000000000000000   8.2400000000000002   0.0000000000000000
-  0.0000000000000000   0.0000000000000000   8.2400000000000002
-# 567
-  0.0000000000000000   5.0000000000000000   5.0000000000000000
-  5.0000000000000000   0.0000000000000000   5.0000000000000000
-  5.0000000000000000   5.0000000000000000   0.0000000000000000
-# 568
- 10.0000000000000000   0.0000000000000000   0.0000000000000000
-  0.0000000000000000  10.0000000000000000   0.0000000000000000
-  0.0000000000000000   0.0000000000000000  10.0000000000000000
-# 569
- 10.0000000000000000   0.0000000000000000   0.0000000000000000
-  0.0000000000000000  10.0000000000000000   0.0000000000000000
-  0.0000000000000000   0.0000000000000000  10.0000000000000000
-# 570
- 12.8065400000000000   0.0000000000000000   0.0000000000000000
-  0.0000000000000000  12.8065400000000000   0.0000000000000000
-  0.0000000000000000   0.0000000000000000  12.8065400000000000
-# 571
- -6.4032700000000000   6.4032700000000000   6.4032700000000000
-  6.4032700000000000  -6.4032700000000000   6.4032700000000000
-  6.4032700000000000   6.4032700000000000  -6.4032700000000000
-# 572
- -6.4032700000000000   6.4032700000000000   6.4032700000000000
-  6.4032700000000000  -6.4032700000000000   6.4032700000000000
-  6.4032700000000000   6.4032700000000000  -6.4032700000000000
-# 573
- 10.0000000000000000   0.0000000000000000   0.0000000000000000
-  0.0000000000000000  10.0000000000000000   0.0000000000000000
-  0.0000000000000000   0.0000000000000000  10.0000000000000000
-# 574
- 10.0000000000000000   0.0000000000000000   0.0000000000000000
-  0.0000000000000000  10.0000000000000000   0.0000000000000000
-  0.0000000000000000   0.0000000000000000  10.0000000000000000
-# 575
-  8.2400000000000002   0.0000000000000000   0.0000000000000000
-  0.0000000000000000   8.2400000000000002   0.0000000000000000
-  0.0000000000000000   0.0000000000000000   8.2400000000000002
-# 576
-  8.2400000000000002   0.0000000000000000   0.0000000000000000
-  0.0000000000000000   8.2400000000000002   0.0000000000000000
-  0.0000000000000000   0.0000000000000000   8.2400000000000002
-# 577
- 10.0000000000000000   0.0000000000000000   0.0000000000000000
-  0.0000000000000000  10.0000000000000000   0.0000000000000000
-  0.0000000000000000   0.0000000000000000  10.0000000000000000
-# 578
- 10.0000000000000000   0.0000000000000000   0.0000000000000000
-  0.0000000000000000  10.0000000000000000   0.0000000000000000
-  0.0000000000000000   0.0000000000000000  10.0000000000000000
-# 579
- 12.8065400000000000   0.0000000000000000   0.0000000000000000
-  0.0000000000000000  12.8065400000000000   0.0000000000000000
-  0.0000000000000000   0.0000000000000000  12.8065400000000000
-# 580
- -6.4032700000000000   6.4032700000000000   6.4032700000000000
-  6.4032700000000000  -6.4032700000000000   6.4032700000000000
-  6.4032700000000000   6.4032700000000000  -6.4032700000000000
-# 581
- -6.4032700000000000   6.4032700000000000   6.4032700000000000
-  6.4032700000000000  -6.4032700000000000   6.4032700000000000
-  6.4032700000000000   6.4032700000000000  -6.4032700000000000
-# 582
-  8.2400000000000002   0.0000000000000000   0.0000000000000000
-  0.0000000000000000   8.2400000000000002   0.0000000000000000
-  0.0000000000000000   0.0000000000000000   8.2400000000000002
-# 583
-  8.2400000000000002   0.0000000000000000   0.0000000000000000
-  0.0000000000000000   8.2400000000000002   0.0000000000000000
-  0.0000000000000000   0.0000000000000000   8.2400000000000002
-# 584
- 12.8065400000000000   0.0000000000000000   0.0000000000000000
-  0.0000000000000000  12.8065400000000000   0.0000000000000000
-  0.0000000000000000   0.0000000000000000  12.8065400000000000
-# 585
-  8.2400000000000002   0.0000000000000000   0.0000000000000000
-  0.0000000000000000   8.2400000000000002   0.0000000000000000
-  0.0000000000000000   0.0000000000000000   8.2400000000000002
-# 586
-  8.2400000000000002   0.0000000000000000   0.0000000000000000
-  0.0000000000000000   8.2400000000000002   0.0000000000000000
-  0.0000000000000000   0.0000000000000000   8.2400000000000002
-# 587
-  8.2400000000000002   0.0000000000000000   0.0000000000000000
-  0.0000000000000000   8.2400000000000002   0.0000000000000000
-  0.0000000000000000   0.0000000000000000   8.2400000000000002
-# 588
- 12.8065400000000000   0.0000000000000000   0.0000000000000000
-  0.0000000000000000  12.8065400000000000   0.0000000000000000
-  0.0000000000000000   0.0000000000000000  12.8065400000000000
-# 589
- 10.0000000000000000   0.0000000000000000   0.0000000000000000
-  0.0000000000000000  10.0000000000000000   0.0000000000000000
-  0.0000000000000000   0.0000000000000000  10.0000000000000000
-# 590
- 10.0000000000000000   0.0000000000000000   0.0000000000000000
-  0.0000000000000000  10.0000000000000000   0.0000000000000000
-  0.0000000000000000   0.0000000000000000  10.0000000000000000
-# 591
- 10.0000000000000000   0.0000000000000000   0.0000000000000000
-  0.0000000000000000  10.0000000000000000   0.0000000000000000
-  0.0000000000000000   0.0000000000000000  10.0000000000000000
-# 592
- 10.0000000000000000   0.0000000000000000   0.0000000000000000
-  0.0000000000000000  10.0000000000000000   0.0000000000000000
-  0.0000000000000000   0.0000000000000000  10.0000000000000000
-# 593
-  8.2400000000000002   0.0000000000000000   0.0000000000000000
-  0.0000000000000000   8.2400000000000002   0.0000000000000000
-  0.0000000000000000   0.0000000000000000   8.2400000000000002
-# 594
- 12.8065400000000000   0.0000000000000000   0.0000000000000000
-  0.0000000000000000  12.8065400000000000   0.0000000000000000
-  0.0000000000000000   0.0000000000000000  12.8065400000000000
-# 595
- 12.8065400000000000   0.0000000000000000   0.0000000000000000
-  0.0000000000000000  12.8065400000000000   0.0000000000000000
-  0.0000000000000000   0.0000000000000000  12.8065400000000000
-# 596
- -6.4032700000000000   6.4032700000000000   6.4032700000000000
-  6.4032700000000000  -6.4032700000000000   6.4032700000000000
-  6.4032700000000000   6.4032700000000000  -6.4032700000000000
-# 597
- 10.0000000000000000   0.0000000000000000   0.0000000000000000
-  0.0000000000000000  10.0000000000000000   0.0000000000000000
-  0.0000000000000000   0.0000000000000000  10.0000000000000000
-# 598
- 10.0000000000000000   0.0000000000000000   0.0000000000000000
-  0.0000000000000000  10.0000000000000000   0.0000000000000000
-  0.0000000000000000   0.0000000000000000  10.0000000000000000
-# 599
- 10.0000000000000000   0.0000000000000000   0.0000000000000000
-  0.0000000000000000  10.0000000000000000   0.0000000000000000
-  0.0000000000000000   0.0000000000000000  10.0000000000000000
-# 600
- 10.0000000000000000   0.0000000000000000   0.0000000000000000
-  0.0000000000000000  10.0000000000000000   0.0000000000000000
-  0.0000000000000000   0.0000000000000000  10.0000000000000000
-# 601
-  8.2400000000000002   0.0000000000000000   0.0000000000000000
-  0.0000000000000000   8.2400000000000002   0.0000000000000000
-  0.0000000000000000   0.0000000000000000   8.2400000000000002
-# 602
-  8.2400000000000002   0.0000000000000000   0.0000000000000000
-  0.0000000000000000   8.2400000000000002   0.0000000000000000
-  0.0000000000000000   0.0000000000000000   8.2400000000000002
-# 603
-  8.2400000000000002   0.0000000000000000   0.0000000000000000
-  0.0000000000000000   8.2400000000000002   0.0000000000000000
-  0.0000000000000000   0.0000000000000000   8.2400000000000002
-# 604
- 12.8065400000000000   0.0000000000000000   0.0000000000000000
-  0.0000000000000000  12.8065400000000000   0.0000000000000000
-  0.0000000000000000   0.0000000000000000  12.8065400000000000
-# 605
- 12.8065400000000000   0.0000000000000000   0.0000000000000000
-  0.0000000000000000  12.8065400000000000   0.0000000000000000
-  0.0000000000000000   0.0000000000000000  12.8065400000000000
-# 606
- -6.4032700000000000   6.4032700000000000   6.4032700000000000
-  6.4032700000000000  -6.4032700000000000   6.4032700000000000
-  6.4032700000000000   6.4032700000000000  -6.4032700000000000
-# 607
- -6.4032700000000000   6.4032700000000000   6.4032700000000000
-  6.4032700000000000  -6.4032700000000000   6.4032700000000000
-  6.4032700000000000   6.4032700000000000  -6.4032700000000000
-# 608
-  8.2400000000000002   0.0000000000000000   0.0000000000000000
-  0.0000000000000000   8.2400000000000002   0.0000000000000000
-  0.0000000000000000   0.0000000000000000   8.2400000000000002
-# 609
-  8.2400000000000002   0.0000000000000000   0.0000000000000000
-  0.0000000000000000   8.2400000000000002   0.0000000000000000
-  0.0000000000000000   0.0000000000000000   8.2400000000000002
-# 610
- 12.8065400000000000   0.0000000000000000   0.0000000000000000
-  0.0000000000000000  12.8065400000000000   0.0000000000000000
-  0.0000000000000000   0.0000000000000000  12.8065400000000000
-# 611
- 10.0000000000000000   0.0000000000000000   0.0000000000000000
-  0.0000000000000000  10.0000000000000000   0.0000000000000000
-  0.0000000000000000   0.0000000000000000  10.0000000000000000
-# 612
- 10.0000000000000000   0.0000000000000000   0.0000000000000000
-  0.0000000000000000  10.0000000000000000   0.0000000000000000
-  0.0000000000000000   0.0000000000000000  10.0000000000000000
-# 613
- 10.0000000000000000   0.0000000000000000   0.0000000000000000
-  0.0000000000000000  10.0000000000000000   0.0000000000000000
-  0.0000000000000000   0.0000000000000000  10.0000000000000000
-# 614
- 10.0000000000000000   0.0000000000000000   0.0000000000000000
-  0.0000000000000000  10.0000000000000000   0.0000000000000000
-  0.0000000000000000   0.0000000000000000  10.0000000000000000
-# 615
- 12.8065400000000000   0.0000000000000000   0.0000000000000000
-  0.0000000000000000  12.8065400000000000   0.0000000000000000
-  0.0000000000000000   0.0000000000000000  12.8065400000000000
-# 616
- 12.8065400000000000   0.0000000000000000   0.0000000000000000
-  0.0000000000000000  12.8065400000000000   0.0000000000000000
-  0.0000000000000000   0.0000000000000000  12.8065400000000000
-# 617
- -6.4032700000000000   6.4032700000000000   6.4032700000000000
-  6.4032700000000000  -6.4032700000000000   6.4032700000000000
-  6.4032700000000000   6.4032700000000000  -6.4032700000000000
-# 618
- 10.0000000000000000   0.0000000000000000   0.0000000000000000
-  0.0000000000000000  10.0000000000000000   0.0000000000000000
-  0.0000000000000000   0.0000000000000000  10.0000000000000000
-# 619
- 10.0000000000000000   0.0000000000000000   0.0000000000000000
-  0.0000000000000000  10.0000000000000000   0.0000000000000000
-  0.0000000000000000   0.0000000000000000  10.0000000000000000
-# 620
- 10.0000000000000000   0.0000000000000000   0.0000000000000000
-  0.0000000000000000  10.0000000000000000   0.0000000000000000
-  0.0000000000000000   0.0000000000000000  10.0000000000000000
-# 621
- 10.0000000000000000   0.0000000000000000   0.0000000000000000
-  0.0000000000000000  10.0000000000000000   0.0000000000000000
-  0.0000000000000000   0.0000000000000000  10.0000000000000000
-# 622
- 10.0000000000000000   0.0000000000000000   0.0000000000000000
-  0.0000000000000000  10.0000000000000000   0.0000000000000000
-  0.0000000000000000   0.0000000000000000  10.0000000000000000
-# 623
- 10.0000000000000000   0.0000000000000000   0.0000000000000000
-  0.0000000000000000  10.0000000000000000   0.0000000000000000
-  0.0000000000000000   0.0000000000000000  10.0000000000000000
-# 624
- 10.0000000000000000   0.0000000000000000   0.0000000000000000
-  0.0000000000000000  10.0000000000000000   0.0000000000000000
-  0.0000000000000000   0.0000000000000000  10.0000000000000000
-# 625
- 10.0000000000000000   0.0000000000000000   0.0000000000000000
-  0.0000000000000000  10.0000000000000000   0.0000000000000000
-  0.0000000000000000   0.0000000000000000  10.0000000000000000
-# 626
- 12.8065400000000000   0.0000000000000000   0.0000000000000000
-  0.0000000000000000  12.8065400000000000   0.0000000000000000
-  0.0000000000000000   0.0000000000000000  12.8065400000000000
-# 627
-  8.2400000000000002   0.0000000000000000   0.0000000000000000
-  0.0000000000000000   8.2400000000000002   0.0000000000000000
-  0.0000000000000000   0.0000000000000000   8.2400000000000002
-# 628
- 12.8065400000000000   0.0000000000000000   0.0000000000000000
-  0.0000000000000000  12.8065400000000000   0.0000000000000000
-  0.0000000000000000   0.0000000000000000  12.8065400000000000
-# 629
- 12.8065400000000000   0.0000000000000000   0.0000000000000000
-  0.0000000000000000  12.8065400000000000   0.0000000000000000
-  0.0000000000000000   0.0000000000000000  12.8065400000000000
-# 630
- -6.4032700000000000   6.4032700000000000   6.4032700000000000
-  6.4032700000000000  -6.4032700000000000   6.4032700000000000
-  6.4032700000000000   6.4032700000000000  -6.4032700000000000
-# 631
- 10.0000000000000000   0.0000000000000000   0.0000000000000000
-  0.0000000000000000  10.0000000000000000   0.0000000000000000
-  0.0000000000000000   0.0000000000000000  10.0000000000000000
-# 632
- 10.0000000000000000   0.0000000000000000   0.0000000000000000
-  0.0000000000000000  10.0000000000000000   0.0000000000000000
-  0.0000000000000000   0.0000000000000000  10.0000000000000000
-# 633
-  8.2400000000000002   0.0000000000000000   0.0000000000000000
-  0.0000000000000000   8.2400000000000002   0.0000000000000000
-  0.0000000000000000   0.0000000000000000   8.2400000000000002
-# 634
-  8.2400000000000002   0.0000000000000000   0.0000000000000000
-  0.0000000000000000   8.2400000000000002   0.0000000000000000
-  0.0000000000000000   0.0000000000000000   8.2400000000000002
-# 635
- 10.0000000000000000   0.0000000000000000   0.0000000000000000
-  0.0000000000000000  10.0000000000000000   0.0000000000000000
-  0.0000000000000000   0.0000000000000000  10.0000000000000000
-# 636
- 10.0000000000000000   0.0000000000000000   0.0000000000000000
-  0.0000000000000000  10.0000000000000000   0.0000000000000000
-  0.0000000000000000   0.0000000000000000  10.0000000000000000
-# 637
- 12.8065400000000000   0.0000000000000000   0.0000000000000000
-  0.0000000000000000  12.8065400000000000   0.0000000000000000
-  0.0000000000000000   0.0000000000000000  12.8065400000000000
-# 638
- -6.4032700000000000   6.4032700000000000   6.4032700000000000
-  6.4032700000000000  -6.4032700000000000   6.4032700000000000
-  6.4032700000000000   6.4032700000000000  -6.4032700000000000
-# 639
- 12.8065400000000000   0.0000000000000000   0.0000000000000000
-  0.0000000000000000  12.8065400000000000   0.0000000000000000
-  0.0000000000000000   0.0000000000000000  12.8065400000000000
-# 640
- -6.4032700000000000   6.4032700000000000   6.4032700000000000
-  6.4032700000000000  -6.4032700000000000   6.4032700000000000
-  6.4032700000000000   6.4032700000000000  -6.4032700000000000
-# 641
- 10.0000000000000000   0.0000000000000000   0.0000000000000000
-  0.0000000000000000  10.0000000000000000   0.0000000000000000
-  0.0000000000000000   0.0000000000000000  10.0000000000000000
-# 642
- 10.0000000000000000   0.0000000000000000   0.0000000000000000
-  0.0000000000000000  10.0000000000000000   0.0000000000000000
-  0.0000000000000000   0.0000000000000000  10.0000000000000000
-# 643
- 10.0000000000000000   0.0000000000000000   0.0000000000000000
-  0.0000000000000000  10.0000000000000000   0.0000000000000000
-  0.0000000000000000   0.0000000000000000  10.0000000000000000
-# 644
- 10.0000000000000000   0.0000000000000000   0.0000000000000000
-  0.0000000000000000  10.0000000000000000   0.0000000000000000
-  0.0000000000000000   0.0000000000000000  10.0000000000000000
-# 645
-  8.2400000000000002   0.0000000000000000   0.0000000000000000
-  0.0000000000000000   8.2400000000000002   0.0000000000000000
-  0.0000000000000000   0.0000000000000000   8.2400000000000002
-# 646
- 12.8065400000000000   0.0000000000000000   0.0000000000000000
-  0.0000000000000000  12.8065400000000000   0.0000000000000000
-  0.0000000000000000   0.0000000000000000  12.8065400000000000
-# 647
- 12.8065400000000000   0.0000000000000000   0.0000000000000000
-  0.0000000000000000  12.8065400000000000   0.0000000000000000
-  0.0000000000000000   0.0000000000000000  12.8065400000000000
-# 648
- -6.4032700000000000   6.4032700000000000   6.4032700000000000
-  6.4032700000000000  -6.4032700000000000   6.4032700000000000
-  6.4032700000000000   6.4032700000000000  -6.4032700000000000
-# 649
- 12.8065400000000000   0.0000000000000000   0.0000000000000000
-  0.0000000000000000  12.8065400000000000   0.0000000000000000
-  0.0000000000000000   0.0000000000000000  12.8065400000000000
-# 650
- -6.4032700000000000   6.4032700000000000   6.4032700000000000
-  6.4032700000000000  -6.4032700000000000   6.4032700000000000
-  6.4032700000000000   6.4032700000000000  -6.4032700000000000
-# 651
- 10.0000000000000000   0.0000000000000000   0.0000000000000000
-  0.0000000000000000  10.0000000000000000   0.0000000000000000
-  0.0000000000000000   0.0000000000000000  10.0000000000000000
-# 652
- 10.0000000000000000   0.0000000000000000   0.0000000000000000
-  0.0000000000000000  10.0000000000000000   0.0000000000000000
-  0.0000000000000000   0.0000000000000000  10.0000000000000000
-# 653
-  8.2400000000000002   0.0000000000000000   0.0000000000000000
-  0.0000000000000000   8.2400000000000002   0.0000000000000000
-  0.0000000000000000   0.0000000000000000   8.2400000000000002
-# 654
-  8.2400000000000002   0.0000000000000000   0.0000000000000000
-  0.0000000000000000   8.2400000000000002   0.0000000000000000
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-# 655
- 12.8065400000000000   0.0000000000000000   0.0000000000000000
-  0.0000000000000000  12.8065400000000000   0.0000000000000000
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-# 656
-  8.2400000000000002   0.0000000000000000   0.0000000000000000
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-# 657
- 12.8065400000000000   0.0000000000000000   0.0000000000000000
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-# 658
- 10.0000000000000000   0.0000000000000000   0.0000000000000000
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-# 659
- 10.0000000000000000   0.0000000000000000   0.0000000000000000
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-# 660
- 10.0000000000000000   0.0000000000000000   0.0000000000000000
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-# 661
- 10.0000000000000000   0.0000000000000000   0.0000000000000000
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-# 662
-  8.2400000000000002   0.0000000000000000   0.0000000000000000
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-# 663
-  8.2400000000000002   0.0000000000000000   0.0000000000000000
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-# 664
- 12.8065400000000000   0.0000000000000000   0.0000000000000000
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-# 665
-  8.2400000000000002   0.0000000000000000   0.0000000000000000
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-# 666
-  8.2400000000000002   0.0000000000000000   0.0000000000000000
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-# 667
- 12.8065400000000000   0.0000000000000000   0.0000000000000000
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-# 668
-  8.2400000000000002   0.0000000000000000   0.0000000000000000
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-# 669
- 10.0000000000000000   0.0000000000000000   0.0000000000000000
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-# 670
- 10.0000000000000000   0.0000000000000000   0.0000000000000000
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-# 671
- 10.0000000000000000   0.0000000000000000   0.0000000000000000
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-# 672
- 10.0000000000000000   0.0000000000000000   0.0000000000000000
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-# 673
-  8.2400000000000002   0.0000000000000000   0.0000000000000000
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-# 674
- 10.0000000000000000   0.0000000000000000   0.0000000000000000
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-# 675
- 10.0000000000000000   0.0000000000000000   0.0000000000000000
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-# 676
- 10.0000000000000000   0.0000000000000000   0.0000000000000000
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-# 677
- 10.0000000000000000   0.0000000000000000   0.0000000000000000
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-# 678
-  8.2400000000000002   0.0000000000000000   0.0000000000000000
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-# 679
-  8.2400000000000002   0.0000000000000000   0.0000000000000000
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-  0.0000000000000000   0.0000000000000000   8.2400000000000002
-# 680
-  8.2400000000000002   0.0000000000000000   0.0000000000000000
-  0.0000000000000000   8.2400000000000002   0.0000000000000000
-  0.0000000000000000   0.0000000000000000   8.2400000000000002
-# 681
- 12.8065400000000000   0.0000000000000000   0.0000000000000000
-  0.0000000000000000  12.8065400000000000   0.0000000000000000
-  0.0000000000000000   0.0000000000000000  12.8065400000000000
-# 682
- 10.0000000000000000   0.0000000000000000   0.0000000000000000
-  0.0000000000000000  10.0000000000000000   0.0000000000000000
-  0.0000000000000000   0.0000000000000000  10.0000000000000000
-# 683
- 10.0000000000000000   0.0000000000000000   0.0000000000000000
-  0.0000000000000000  10.0000000000000000   0.0000000000000000
-  0.0000000000000000   0.0000000000000000  10.0000000000000000
-# 684
- 12.8065400000000000   0.0000000000000000   0.0000000000000000
-  0.0000000000000000  12.8065400000000000   0.0000000000000000
-  0.0000000000000000   0.0000000000000000  12.8065400000000000
-# 685
- 12.8065400000000000   0.0000000000000000   0.0000000000000000
-  0.0000000000000000  12.8065400000000000   0.0000000000000000
-  0.0000000000000000   0.0000000000000000  12.8065400000000000
-# 686
- -6.4032700000000000   6.4032700000000000   6.4032700000000000
-  6.4032700000000000  -6.4032700000000000   6.4032700000000000
-  6.4032700000000000   6.4032700000000000  -6.4032700000000000
-# 687
- -6.4032700000000000   6.4032700000000000   6.4032700000000000
-  6.4032700000000000  -6.4032700000000000   6.4032700000000000
-  6.4032700000000000   6.4032700000000000  -6.4032700000000000
-# 688
- -6.4032700000000000   6.4032700000000000   6.4032700000000000
-  6.4032700000000000  -6.4032700000000000   6.4032700000000000
-  6.4032700000000000   6.4032700000000000  -6.4032700000000000
-# 689
- -6.4032700000000000   6.4032700000000000   6.4032700000000000
-  6.4032700000000000  -6.4032700000000000   6.4032700000000000
-  6.4032700000000000   6.4032700000000000  -6.4032700000000000
-# 690
-  8.2400000000000002   0.0000000000000000   0.0000000000000000
-  0.0000000000000000   8.2400000000000002   0.0000000000000000
-  0.0000000000000000   0.0000000000000000   8.2400000000000002
-# 691
- 12.8065400000000000   0.0000000000000000   0.0000000000000000
-  0.0000000000000000  12.8065400000000000   0.0000000000000000
-  0.0000000000000000   0.0000000000000000  12.8065400000000000
-# 692
- -6.4032700000000000   6.4032700000000000   6.4032700000000000
-  6.4032700000000000  -6.4032700000000000   6.4032700000000000
-  6.4032700000000000   6.4032700000000000  -6.4032700000000000
-# 693
-  8.2400000000000002   0.0000000000000000   0.0000000000000000
-  0.0000000000000000   8.2400000000000002   0.0000000000000000
-  0.0000000000000000   0.0000000000000000   8.2400000000000002
-# 694
- 10.0000000000000000   0.0000000000000000   0.0000000000000000
-  0.0000000000000000  10.0000000000000000   0.0000000000000000
-  0.0000000000000000   0.0000000000000000  10.0000000000000000
-# 695
- 10.0000000000000000   0.0000000000000000   0.0000000000000000
-  0.0000000000000000  10.0000000000000000   0.0000000000000000
-  0.0000000000000000   0.0000000000000000  10.0000000000000000
-# 696
- 10.0000000000000000   0.0000000000000000   0.0000000000000000
-  0.0000000000000000  10.0000000000000000   0.0000000000000000
-  0.0000000000000000   0.0000000000000000  10.0000000000000000
-# 697
- 10.0000000000000000   0.0000000000000000   0.0000000000000000
-  0.0000000000000000  10.0000000000000000   0.0000000000000000
-  0.0000000000000000   0.0000000000000000  10.0000000000000000
-# 698
- 10.0000000000000000   0.0000000000000000   0.0000000000000000
-  0.0000000000000000  10.0000000000000000   0.0000000000000000
-  0.0000000000000000   0.0000000000000000  10.0000000000000000
-# 699
- 10.0000000000000000   0.0000000000000000   0.0000000000000000
-  0.0000000000000000  10.0000000000000000   0.0000000000000000
-  0.0000000000000000   0.0000000000000000  10.0000000000000000
-# 700
- 10.0000000000000000   0.0000000000000000   0.0000000000000000
-  0.0000000000000000  10.0000000000000000   0.0000000000000000
-  0.0000000000000000   0.0000000000000000  10.0000000000000000
-# 701
- 10.0000000000000000   0.0000000000000000   0.0000000000000000
-  0.0000000000000000  10.0000000000000000   0.0000000000000000
-  0.0000000000000000   0.0000000000000000  10.0000000000000000
-# 702
-  8.2400000000000002   0.0000000000000000   0.0000000000000000
-  0.0000000000000000   8.2400000000000002   0.0000000000000000
-  0.0000000000000000   0.0000000000000000   8.2400000000000002
-# 703
-  8.2400000000000002   0.0000000000000000   0.0000000000000000
-  0.0000000000000000   8.2400000000000002   0.0000000000000000
-  0.0000000000000000   0.0000000000000000   8.2400000000000002
-# 704
-  8.2400000000000002   0.0000000000000000   0.0000000000000000
-  0.0000000000000000   8.2400000000000002   0.0000000000000000
-  0.0000000000000000   0.0000000000000000   8.2400000000000002
-# 705
- 12.8065400000000000   0.0000000000000000   0.0000000000000000
-  0.0000000000000000  12.8065400000000000   0.0000000000000000
-  0.0000000000000000   0.0000000000000000  12.8065400000000000
-# 706
- 12.8065400000000000   0.0000000000000000   0.0000000000000000
-  0.0000000000000000  12.8065400000000000   0.0000000000000000
-  0.0000000000000000   0.0000000000000000  12.8065400000000000
-# 707
- 12.8065400000000000   0.0000000000000000   0.0000000000000000
-  0.0000000000000000  12.8065400000000000   0.0000000000000000
-  0.0000000000000000   0.0000000000000000  12.8065400000000000
-# 708
- -6.4032700000000000   6.4032700000000000   6.4032700000000000
-  6.4032700000000000  -6.4032700000000000   6.4032700000000000
-  6.4032700000000000   6.4032700000000000  -6.4032700000000000
-# 709
- -6.4032700000000000   6.4032700000000000   6.4032700000000000
-  6.4032700000000000  -6.4032700000000000   6.4032700000000000
-  6.4032700000000000   6.4032700000000000  -6.4032700000000000
-# 710
- -6.4032700000000000   6.4032700000000000   6.4032700000000000
-  6.4032700000000000  -6.4032700000000000   6.4032700000000000
-  6.4032700000000000   6.4032700000000000  -6.4032700000000000
-# 711
- -6.4032700000000000   6.4032700000000000   6.4032700000000000
-  6.4032700000000000  -6.4032700000000000   6.4032700000000000
-  6.4032700000000000   6.4032700000000000  -6.4032700000000000
-# 712
-  8.2400000000000002   0.0000000000000000   0.0000000000000000
-  0.0000000000000000   8.2400000000000002   0.0000000000000000
-  0.0000000000000000   0.0000000000000000   8.2400000000000002
-# 713
-  8.2400000000000002   0.0000000000000000   0.0000000000000000
-  0.0000000000000000   8.2400000000000002   0.0000000000000000
-  0.0000000000000000   0.0000000000000000   8.2400000000000002
-# 714
- 12.8065400000000000   0.0000000000000000   0.0000000000000000
-  0.0000000000000000  12.8065400000000000   0.0000000000000000
-  0.0000000000000000   0.0000000000000000  12.8065400000000000
-# 715
- 10.0000000000000000   0.0000000000000000   0.0000000000000000
-  0.0000000000000000  10.0000000000000000   0.0000000000000000
-  0.0000000000000000   0.0000000000000000  10.0000000000000000
-# 716
- 10.0000000000000000   0.0000000000000000   0.0000000000000000
-  0.0000000000000000  10.0000000000000000   0.0000000000000000
-  0.0000000000000000   0.0000000000000000  10.0000000000000000
-# 717
-  8.2400000000000002   0.0000000000000000   0.0000000000000000
-  0.0000000000000000   8.2400000000000002   0.0000000000000000
-  0.0000000000000000   0.0000000000000000   8.2400000000000002
-# 718
- 12.8065400000000000   0.0000000000000000   0.0000000000000000
-  0.0000000000000000  12.8065400000000000   0.0000000000000000
-  0.0000000000000000   0.0000000000000000  12.8065400000000000
-# 719
-  8.2400000000000002   0.0000000000000000   0.0000000000000000
-  0.0000000000000000   8.2400000000000002   0.0000000000000000
-  0.0000000000000000   0.0000000000000000   8.2400000000000002
-# 720
- 10.0000000000000000   0.0000000000000000   0.0000000000000000
-  0.0000000000000000  10.0000000000000000   0.0000000000000000
-  0.0000000000000000   0.0000000000000000  10.0000000000000000
-# 721
- 10.0000000000000000   0.0000000000000000   0.0000000000000000
-  0.0000000000000000  10.0000000000000000   0.0000000000000000
-  0.0000000000000000   0.0000000000000000  10.0000000000000000
-# 722
- 10.0000000000000000   0.0000000000000000   0.0000000000000000
-  0.0000000000000000  10.0000000000000000   0.0000000000000000
-  0.0000000000000000   0.0000000000000000  10.0000000000000000
-# 723
- 10.0000000000000000   0.0000000000000000   0.0000000000000000
-  0.0000000000000000  10.0000000000000000   0.0000000000000000
-  0.0000000000000000   0.0000000000000000  10.0000000000000000
-# 724
- 10.0000000000000000   0.0000000000000000   0.0000000000000000
-  0.0000000000000000  10.0000000000000000   0.0000000000000000
-  0.0000000000000000   0.0000000000000000  10.0000000000000000
-# 725
- 10.0000000000000000   0.0000000000000000   0.0000000000000000
-  0.0000000000000000  10.0000000000000000   0.0000000000000000
-  0.0000000000000000   0.0000000000000000  10.0000000000000000
-# 726
-  8.2400000000000002   0.0000000000000000   0.0000000000000000
-  0.0000000000000000   8.2400000000000002   0.0000000000000000
-  0.0000000000000000   0.0000000000000000   8.2400000000000002
-# 727
-  8.2400000000000002   0.0000000000000000   0.0000000000000000
-  0.0000000000000000   8.2400000000000002   0.0000000000000000
-  0.0000000000000000   0.0000000000000000   8.2400000000000002
-# 728
- 12.8065400000000000   0.0000000000000000   0.0000000000000000
-  0.0000000000000000  12.8065400000000000   0.0000000000000000
-  0.0000000000000000   0.0000000000000000  12.8065400000000000
-# 729
- 12.8065400000000000   0.0000000000000000   0.0000000000000000
-  0.0000000000000000  12.8065400000000000   0.0000000000000000
-  0.0000000000000000   0.0000000000000000  12.8065400000000000
-# 730
- -6.4032700000000000   6.4032700000000000   6.4032700000000000
-  6.4032700000000000  -6.4032700000000000   6.4032700000000000
-  6.4032700000000000   6.4032700000000000  -6.4032700000000000
-# 731
- -6.4032700000000000   6.4032700000000000   6.4032700000000000
-  6.4032700000000000  -6.4032700000000000   6.4032700000000000
-  6.4032700000000000   6.4032700000000000  -6.4032700000000000
-# 732
- 12.8065400000000000   0.0000000000000000   0.0000000000000000
-  0.0000000000000000  12.8065400000000000   0.0000000000000000
-  0.0000000000000000   0.0000000000000000  12.8065400000000000
-# 733
- -6.4032700000000000   6.4032700000000000   6.4032700000000000
-  6.4032700000000000  -6.4032700000000000   6.4032700000000000
-  6.4032700000000000   6.4032700000000000  -6.4032700000000000
-# 734
-  8.2400000000000002   0.0000000000000000   0.0000000000000000
-  0.0000000000000000   8.2400000000000002   0.0000000000000000
-  0.0000000000000000   0.0000000000000000   8.2400000000000002
-# 735
- 10.0000000000000000   0.0000000000000000   0.0000000000000000
-  0.0000000000000000  10.0000000000000000   0.0000000000000000
-  0.0000000000000000   0.0000000000000000  10.0000000000000000
-# 736
- 10.0000000000000000   0.0000000000000000   0.0000000000000000
-  0.0000000000000000  10.0000000000000000   0.0000000000000000
-  0.0000000000000000   0.0000000000000000  10.0000000000000000
-# 737
-  8.2400000000000002   0.0000000000000000   0.0000000000000000
-  0.0000000000000000   8.2400000000000002   0.0000000000000000
-  0.0000000000000000   0.0000000000000000   8.2400000000000002
-# 738
- 10.0000000000000000   0.0000000000000000   0.0000000000000000
-  0.0000000000000000  10.0000000000000000   0.0000000000000000
-  0.0000000000000000   0.0000000000000000  10.0000000000000000
-# 739
- 10.0000000000000000   0.0000000000000000   0.0000000000000000
-  0.0000000000000000  10.0000000000000000   0.0000000000000000
-  0.0000000000000000   0.0000000000000000  10.0000000000000000
-# 740
-  8.2400000000000002   0.0000000000000000   0.0000000000000000
-  0.0000000000000000   8.2400000000000002   0.0000000000000000
-  0.0000000000000000   0.0000000000000000   8.2400000000000002
-# 741
- 12.8065400000000000   0.0000000000000000   0.0000000000000000
-  0.0000000000000000  12.8065400000000000   0.0000000000000000
-  0.0000000000000000   0.0000000000000000  12.8065400000000000
-# 742
- 10.0000000000000000   0.0000000000000000   0.0000000000000000
-  0.0000000000000000  10.0000000000000000   0.0000000000000000
-  0.0000000000000000   0.0000000000000000  10.0000000000000000
-# 743
- 10.0000000000000000   0.0000000000000000   0.0000000000000000
-  0.0000000000000000  10.0000000000000000   0.0000000000000000
-  0.0000000000000000   0.0000000000000000  10.0000000000000000
-# 744
-  8.2400000000000002   0.0000000000000000   0.0000000000000000
-  0.0000000000000000   8.2400000000000002   0.0000000000000000
-  0.0000000000000000   0.0000000000000000   8.2400000000000002
-# 745
-  8.2400000000000002   0.0000000000000000   0.0000000000000000
-  0.0000000000000000   8.2400000000000002   0.0000000000000000
-  0.0000000000000000   0.0000000000000000   8.2400000000000002
-# 746
- 12.8065400000000000   0.0000000000000000   0.0000000000000000
-  0.0000000000000000  12.8065400000000000   0.0000000000000000
-  0.0000000000000000   0.0000000000000000  12.8065400000000000
-# 747
- -6.4032700000000000   6.4032700000000000   6.4032700000000000
-  6.4032700000000000  -6.4032700000000000   6.4032700000000000
-  6.4032700000000000   6.4032700000000000  -6.4032700000000000
-# 748
- 10.0000000000000000   0.0000000000000000   0.0000000000000000
-  0.0000000000000000  10.0000000000000000   0.0000000000000000
-  0.0000000000000000   0.0000000000000000  10.0000000000000000
-# 749
- 10.0000000000000000   0.0000000000000000   0.0000000000000000
-  0.0000000000000000  10.0000000000000000   0.0000000000000000
-  0.0000000000000000   0.0000000000000000  10.0000000000000000
-# 750
- 10.0000000000000000   0.0000000000000000   0.0000000000000000
-  0.0000000000000000  10.0000000000000000   0.0000000000000000
-  0.0000000000000000   0.0000000000000000  10.0000000000000000
-# 751
- 10.0000000000000000   0.0000000000000000   0.0000000000000000
-  0.0000000000000000  10.0000000000000000   0.0000000000000000
-  0.0000000000000000   0.0000000000000000  10.0000000000000000
-# 752
-  8.2400000000000002   0.0000000000000000   0.0000000000000000
-  0.0000000000000000   8.2400000000000002   0.0000000000000000
-  0.0000000000000000   0.0000000000000000   8.2400000000000002
-# 753
- 12.8065400000000000   0.0000000000000000   0.0000000000000000
-  0.0000000000000000  12.8065400000000000   0.0000000000000000
-  0.0000000000000000   0.0000000000000000  12.8065400000000000
-# 754
- 12.8065400000000000   0.0000000000000000   0.0000000000000000
-  0.0000000000000000  12.8065400000000000   0.0000000000000000
-  0.0000000000000000   0.0000000000000000  12.8065400000000000
-# 755
- -6.4032700000000000   6.4032700000000000   6.4032700000000000
-  6.4032700000000000  -6.4032700000000000   6.4032700000000000
-  6.4032700000000000   6.4032700000000000  -6.4032700000000000
-# 756
- 10.0000000000000000   0.0000000000000000   0.0000000000000000
-  0.0000000000000000  10.0000000000000000   0.0000000000000000
-  0.0000000000000000   0.0000000000000000  10.0000000000000000
-# 757
- 10.0000000000000000   0.0000000000000000   0.0000000000000000
-  0.0000000000000000  10.0000000000000000   0.0000000000000000
-  0.0000000000000000   0.0000000000000000  10.0000000000000000
-# 758
- 10.0000000000000000   0.0000000000000000   0.0000000000000000
-  0.0000000000000000  10.0000000000000000   0.0000000000000000
-  0.0000000000000000   0.0000000000000000  10.0000000000000000
-# 759
- 10.0000000000000000   0.0000000000000000   0.0000000000000000
-  0.0000000000000000  10.0000000000000000   0.0000000000000000
-  0.0000000000000000   0.0000000000000000  10.0000000000000000
-# 760
- 12.8065400000000000   0.0000000000000000   0.0000000000000000
-  0.0000000000000000  12.8065400000000000   0.0000000000000000
-  0.0000000000000000   0.0000000000000000  12.8065400000000000
-# 761
- -6.4032700000000000   6.4032700000000000   6.4032700000000000
-  6.4032700000000000  -6.4032700000000000   6.4032700000000000
-  6.4032700000000000   6.4032700000000000  -6.4032700000000000
-# 762
- 10.0000000000000000   0.0000000000000000   0.0000000000000000
-  0.0000000000000000  10.0000000000000000   0.0000000000000000
-  0.0000000000000000   0.0000000000000000  10.0000000000000000
-# 763
- 10.0000000000000000   0.0000000000000000   0.0000000000000000
-  0.0000000000000000  10.0000000000000000   0.0000000000000000
-  0.0000000000000000   0.0000000000000000  10.0000000000000000
-# 764
- 10.0000000000000000   0.0000000000000000   0.0000000000000000
-  0.0000000000000000  10.0000000000000000   0.0000000000000000
-  0.0000000000000000   0.0000000000000000  10.0000000000000000
-# 765
- 10.0000000000000000   0.0000000000000000   0.0000000000000000
-  0.0000000000000000  10.0000000000000000   0.0000000000000000
-  0.0000000000000000   0.0000000000000000  10.0000000000000000
-# 766
-  8.2400000000000002   0.0000000000000000   0.0000000000000000
-  0.0000000000000000   8.2400000000000002   0.0000000000000000
-  0.0000000000000000   0.0000000000000000   8.2400000000000002
-# 767
- 12.8065400000000000   0.0000000000000000   0.0000000000000000
-  0.0000000000000000  12.8065400000000000   0.0000000000000000
-  0.0000000000000000   0.0000000000000000  12.8065400000000000
-# 768
- 12.8065400000000000   0.0000000000000000   0.0000000000000000
-  0.0000000000000000  12.8065400000000000   0.0000000000000000
-  0.0000000000000000   0.0000000000000000  12.8065400000000000
-# 769
- -6.4032700000000000   6.4032700000000000   6.4032700000000000
-  6.4032700000000000  -6.4032700000000000   6.4032700000000000
-  6.4032700000000000   6.4032700000000000  -6.4032700000000000
-# 770
- -6.4032700000000000   6.4032700000000000   6.4032700000000000
-  6.4032700000000000  -6.4032700000000000   6.4032700000000000
-  6.4032700000000000   6.4032700000000000  -6.4032700000000000
-# 771
- -6.4032700000000000   6.4032700000000000   6.4032700000000000
-  6.4032700000000000  -6.4032700000000000   6.4032700000000000
-  6.4032700000000000   6.4032700000000000  -6.4032700000000000
-# 772
- -6.4032700000000000   6.4032700000000000   6.4032700000000000
-  6.4032700000000000  -6.4032700000000000   6.4032700000000000
-  6.4032700000000000   6.4032700000000000  -6.4032700000000000
-# 773
-  8.2400000000000002   0.0000000000000000   0.0000000000000000
-  0.0000000000000000   8.2400000000000002   0.0000000000000000
-  0.0000000000000000   0.0000000000000000   8.2400000000000002
-# 774
-  8.2400000000000002   0.0000000000000000   0.0000000000000000
-  0.0000000000000000   8.2400000000000002   0.0000000000000000
-  0.0000000000000000   0.0000000000000000   8.2400000000000002
-# 775
- 12.8065400000000000   0.0000000000000000   0.0000000000000000
-  0.0000000000000000  12.8065400000000000   0.0000000000000000
-  0.0000000000000000   0.0000000000000000  12.8065400000000000
-# 776
- 10.0000000000000000   0.0000000000000000   0.0000000000000000
-  0.0000000000000000  10.0000000000000000   0.0000000000000000
-  0.0000000000000000   0.0000000000000000  10.0000000000000000
-# 777
- 10.0000000000000000   0.0000000000000000   0.0000000000000000
-  0.0000000000000000  10.0000000000000000   0.0000000000000000
-  0.0000000000000000   0.0000000000000000  10.0000000000000000
-# 778
-  8.2400000000000002   0.0000000000000000   0.0000000000000000
-  0.0000000000000000   8.2400000000000002   0.0000000000000000
-  0.0000000000000000   0.0000000000000000   8.2400000000000002
-# 779
- 12.8065400000000000   0.0000000000000000   0.0000000000000000
-  0.0000000000000000  12.8065400000000000   0.0000000000000000
-  0.0000000000000000   0.0000000000000000  12.8065400000000000
-# 780
-  8.2400000000000002   0.0000000000000000   0.0000000000000000
-  0.0000000000000000   8.2400000000000002   0.0000000000000000
-  0.0000000000000000   0.0000000000000000   8.2400000000000002
-# 781
- 12.8065400000000000   0.0000000000000000   0.0000000000000000
-  0.0000000000000000  12.8065400000000000   0.0000000000000000
-  0.0000000000000000   0.0000000000000000  12.8065400000000000
-# 782
- -6.4032700000000000   6.4032700000000000   6.4032700000000000
-  6.4032700000000000  -6.4032700000000000   6.4032700000000000
-  6.4032700000000000   6.4032700000000000  -6.4032700000000000
-# 783
  10.0000000000000000   0.0000000000000000   0.0000000000000000
   0.0000000000000000  10.0000000000000000   0.0000000000000000
   0.0000000000000000   0.0000000000000000  10.0000000000000000
diff --git a/test/functional/python/ref/cubic/POSCAR-195-2-ref b/test/functional/python/ref/cubic/POSCAR-195-2-ref
deleted file mode 100644
index 1164a3f76..000000000
--- a/test/functional/python/ref/cubic/POSCAR-195-2-ref
+++ /dev/null
@@ -1,21 +0,0 @@
-wyckoffs:
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "a"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "b"
diff --git a/test/functional/python/ref/cubic/POSCAR-195-ref b/test/functional/python/ref/cubic/POSCAR-195-ref
deleted file mode 100644
index 043b37290..000000000
--- a/test/functional/python/ref/cubic/POSCAR-195-ref
+++ /dev/null
@@ -1,89 +0,0 @@
-wyckoffs:
-- "b"
-- "d"
-- "d"
-- "d"
-- "a"
-- "c"
-- "c"
-- "c"
-- "e"
-- "e"
-- "f"
-- "g"
-- "h"
-- "i"
-- "f"
-- "g"
-- "h"
-- "i"
-- "f"
-- "g"
-- "h"
-- "i"
-- "e"
-- "e"
-- "e"
-- "e"
-- "f"
-- "g"
-- "h"
-- "i"
-- "e"
-- "e"
-- "f"
-- "g"
-- "h"
-- "i"
-- "f"
-- "g"
-- "h"
-- "i"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
diff --git a/test/functional/python/ref/cubic/POSCAR-196-2-ref b/test/functional/python/ref/cubic/POSCAR-196-2-ref
deleted file mode 100644
index 696253054..000000000
--- a/test/functional/python/ref/cubic/POSCAR-196-2-ref
+++ /dev/null
@@ -1,433 +0,0 @@
-wyckoffs:
-- "e"
-- "e"
-- "f"
-- "g"
-- "e"
-- "e"
-- "f"
-- "g"
-- "e"
-- "e"
-- "f"
-- "g"
-- "e"
-- "e"
-- "f"
-- "g"
-- "f"
-- "g"
-- "f"
-- "g"
-- "f"
-- "g"
-- "f"
-- "g"
-- "f"
-- "g"
-- "f"
-- "g"
-- "f"
-- "g"
-- "f"
-- "g"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "f"
-- "g"
-- "e"
-- "e"
-- "f"
-- "g"
-- "e"
-- "e"
-- "f"
-- "g"
-- "e"
-- "e"
-- "f"
-- "g"
-- "e"
-- "e"
-- "f"
-- "g"
-- "e"
-- "e"
-- "f"
-- "g"
-- "e"
-- "e"
-- "f"
-- "g"
-- "e"
-- "e"
-- "f"
-- "g"
-- "f"
-- "g"
-- "f"
-- "g"
-- "f"
-- "g"
-- "f"
-- "g"
-- "a"
-- "b"
-- "c"
-- "d"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "f"
-- "g"
-- "h"
-- "h"
-- "h"
-- "h"
-- "a"
-- "b"
-- "c"
-- "d"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "f"
-- "g"
-- "h"
-- "h"
-- "h"
-- "h"
-- "a"
-- "b"
-- "c"
-- "d"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "f"
-- "g"
-- "h"
-- "h"
-- "h"
-- "h"
-- "a"
-- "b"
-- "c"
-- "d"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "f"
-- "g"
-- "h"
-- "h"
-- "h"
-- "h"
-- "f"
-- "g"
-- "h"
-- "h"
-- "h"
-- "h"
-- "f"
-- "g"
-- "h"
-- "h"
-- "h"
-- "h"
-- "f"
-- "g"
-- "h"
-- "h"
-- "h"
-- "h"
-- "f"
-- "g"
-- "h"
-- "h"
-- "h"
-- "h"
-- "f"
-- "g"
-- "h"
-- "h"
-- "h"
-- "h"
-- "f"
-- "g"
-- "h"
-- "h"
-- "h"
-- "h"
-- "f"
-- "g"
-- "h"
-- "h"
-- "h"
-- "h"
-- "f"
-- "g"
-- "h"
-- "h"
-- "h"
-- "h"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "h"
-- "h"
-- "h"
-- "h"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "h"
-- "h"
-- "h"
-- "h"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "h"
-- "h"
-- "h"
-- "h"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "h"
-- "h"
-- "h"
-- "h"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "f"
-- "g"
-- "h"
-- "h"
-- "h"
-- "h"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "f"
-- "g"
-- "h"
-- "h"
-- "h"
-- "h"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "f"
-- "g"
-- "h"
-- "h"
-- "h"
-- "h"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "f"
-- "g"
-- "h"
-- "h"
-- "h"
-- "h"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "f"
-- "g"
-- "h"
-- "h"
-- "h"
-- "h"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "f"
-- "g"
-- "h"
-- "h"
-- "h"
-- "h"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "f"
-- "g"
-- "h"
-- "h"
-- "h"
-- "h"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "f"
-- "g"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "f"
-- "g"
-- "h"
-- "h"
-- "h"
-- "h"
-- "f"
-- "g"
-- "h"
-- "h"
-- "h"
-- "h"
-- "f"
-- "g"
-- "h"
-- "h"
-- "h"
-- "h"
-- "f"
-- "g"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
diff --git a/test/functional/python/ref/cubic/POSCAR-196-ref b/test/functional/python/ref/cubic/POSCAR-196-ref
deleted file mode 100644
index de439aeba..000000000
--- a/test/functional/python/ref/cubic/POSCAR-196-ref
+++ /dev/null
@@ -1,241 +0,0 @@
-wyckoffs:
-- "g"
-- "g"
-- "e"
-- "e"
-- "g"
-- "g"
-- "e"
-- "e"
-- "g"
-- "g"
-- "e"
-- "g"
-- "g"
-- "e"
-- "e"
-- "g"
-- "g"
-- "e"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "e"
-- "e"
-- "g"
-- "g"
-- "e"
-- "e"
-- "g"
-- "g"
-- "e"
-- "e"
-- "g"
-- "g"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "f"
-- "e"
-- "e"
-- "f"
-- "e"
-- "e"
-- "f"
-- "e"
-- "f"
-- "e"
-- "e"
-- "f"
-- "e"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "e"
-- "e"
-- "f"
-- "e"
-- "e"
-- "f"
-- "e"
-- "e"
-- "f"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "c"
-- "d"
-- "c"
-- "d"
-- "c"
-- "d"
-- "c"
-- "d"
diff --git a/test/functional/python/ref/cubic/POSCAR-197-2-ref b/test/functional/python/ref/cubic/POSCAR-197-2-ref
deleted file mode 100644
index 09851e39f..000000000
--- a/test/functional/python/ref/cubic/POSCAR-197-2-ref
+++ /dev/null
@@ -1,67 +0,0 @@
-wyckoffs:
-- "f"
-- "a"
-- "f"
-- "a"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "c"
-- "c"
-- "f"
-- "c"
-- "c"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "c"
-- "c"
-- "f"
-- "c"
-- "c"
-- "f"
-- "c"
-- "c"
-- "f"
-- "c"
-- "c"
-- "f"
-- "c"
-- "c"
-- "f"
-- "c"
-- "c"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
diff --git a/test/functional/python/ref/cubic/POSCAR-197-ref b/test/functional/python/ref/cubic/POSCAR-197-ref
deleted file mode 100644
index 2cc1d6b34..000000000
--- a/test/functional/python/ref/cubic/POSCAR-197-ref
+++ /dev/null
@@ -1,67 +0,0 @@
-wyckoffs:
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "a"
-- "a"
-- "f"
-- "c"
-- "c"
-- "f"
-- "c"
-- "c"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "c"
-- "c"
-- "f"
-- "c"
-- "c"
-- "f"
-- "c"
-- "c"
-- "f"
-- "c"
-- "c"
-- "f"
-- "c"
-- "c"
-- "f"
-- "c"
-- "c"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
diff --git a/test/functional/python/ref/cubic/POSCAR-198-2-ref b/test/functional/python/ref/cubic/POSCAR-198-2-ref
deleted file mode 100644
index 81c323e44..000000000
--- a/test/functional/python/ref/cubic/POSCAR-198-2-ref
+++ /dev/null
@@ -1,65 +0,0 @@
-wyckoffs:
-- "b"
-- "b"
-- "a"
-- "a"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "a"
-- "a"
-- "b"
-- "b"
-- "a"
-- "a"
-- "b"
-- "b"
-- "a"
-- "a"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "a"
-- "a"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "a"
-- "a"
-- "b"
-- "b"
-- "a"
-- "a"
-- "b"
-- "b"
-- "a"
-- "a"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
diff --git a/test/functional/python/ref/cubic/POSCAR-198-ref b/test/functional/python/ref/cubic/POSCAR-198-ref
deleted file mode 100644
index cc3f4fdd9..000000000
--- a/test/functional/python/ref/cubic/POSCAR-198-ref
+++ /dev/null
@@ -1,25 +0,0 @@
-wyckoffs:
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
diff --git a/test/functional/python/ref/cubic/POSCAR-199-2-ref b/test/functional/python/ref/cubic/POSCAR-199-2-ref
deleted file mode 100644
index b9421b8ef..000000000
--- a/test/functional/python/ref/cubic/POSCAR-199-2-ref
+++ /dev/null
@@ -1,29 +0,0 @@
-wyckoffs:
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
diff --git a/test/functional/python/ref/cubic/POSCAR-199-ref b/test/functional/python/ref/cubic/POSCAR-199-ref
deleted file mode 100644
index 07f7b4cf8..000000000
--- a/test/functional/python/ref/cubic/POSCAR-199-ref
+++ /dev/null
@@ -1,81 +0,0 @@
-wyckoffs:
-- "a"
-- "b"
-- "b"
-- "a"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "a"
-- "a"
-- "a"
-- "b"
-- "b"
-- "a"
-- "b"
-- "b"
-- "a"
-- "b"
-- "b"
-- "a"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
diff --git a/test/functional/python/ref/cubic/POSCAR-200-2-ref b/test/functional/python/ref/cubic/POSCAR-200-2-ref
deleted file mode 100644
index 94e1768de..000000000
--- a/test/functional/python/ref/cubic/POSCAR-200-2-ref
+++ /dev/null
@@ -1,12 +0,0 @@
-wyckoffs:
-- "a"
-- "b"
-- "c"
-- "c"
-- "c"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
diff --git a/test/functional/python/ref/cubic/POSCAR-200-ref b/test/functional/python/ref/cubic/POSCAR-200-ref
deleted file mode 100644
index 30ddd82a2..000000000
--- a/test/functional/python/ref/cubic/POSCAR-200-ref
+++ /dev/null
@@ -1,39 +0,0 @@
-wyckoffs:
-- "c"
-- "d"
-- "c"
-- "d"
-- "c"
-- "d"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "j"
-- "k"
-- "j"
-- "k"
-- "j"
-- "j"
-- "k"
-- "j"
-- "k"
-- "j"
-- "k"
-- "j"
-- "k"
-- "j"
-- "k"
-- "j"
-- "k"
-- "k"
-- "j"
-- "k"
-- "j"
-- "k"
-- "j"
-- "k"
diff --git a/test/functional/python/ref/cubic/POSCAR-205-3-ref b/test/functional/python/ref/cubic/POSCAR-205-3-ref
deleted file mode 100644
index fadc4c6c7..000000000
--- a/test/functional/python/ref/cubic/POSCAR-205-3-ref
+++ /dev/null
@@ -1,13 +0,0 @@
-wyckoffs:
-- "a"
-- "a"
-- "a"
-- "a"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
diff --git a/test/functional/python/ref/cubic/POSCAR-205-ref b/test/functional/python/ref/cubic/POSCAR-205-ref
deleted file mode 100644
index fadc4c6c7..000000000
--- a/test/functional/python/ref/cubic/POSCAR-205-ref
+++ /dev/null
@@ -1,13 +0,0 @@
-wyckoffs:
-- "a"
-- "a"
-- "a"
-- "a"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
diff --git a/test/functional/python/ref/cubic/POSCAR-206-2-ref b/test/functional/python/ref/cubic/POSCAR-206-2-ref
deleted file mode 100644
index 0becc0707..000000000
--- a/test/functional/python/ref/cubic/POSCAR-206-2-ref
+++ /dev/null
@@ -1,81 +0,0 @@
-wyckoffs:
-- "b"
-- "d"
-- "b"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "b"
-- "b"
-- "b"
-- "d"
-- "b"
-- "d"
-- "d"
-- "d"
-- "b"
-- "d"
-- "b"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
diff --git a/test/functional/python/ref/cubic/POSCAR-206-ref b/test/functional/python/ref/cubic/POSCAR-206-ref
deleted file mode 100644
index 45746672a..000000000
--- a/test/functional/python/ref/cubic/POSCAR-206-ref
+++ /dev/null
@@ -1,81 +0,0 @@
-wyckoffs:
-- "a"
-- "d"
-- "a"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "a"
-- "a"
-- "d"
-- "a"
-- "d"
-- "d"
-- "d"
-- "a"
-- "d"
-- "a"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "a"
-- "d"
-- "d"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
diff --git a/test/functional/python/ref/cubic/POSCAR-207-ref b/test/functional/python/ref/cubic/POSCAR-207-ref
deleted file mode 100644
index a5ce42820..000000000
--- a/test/functional/python/ref/cubic/POSCAR-207-ref
+++ /dev/null
@@ -1,34 +0,0 @@
-wyckoffs:
-- "a"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
diff --git a/test/functional/python/ref/cubic/POSCAR-208-2-ref b/test/functional/python/ref/cubic/POSCAR-208-2-ref
deleted file mode 100644
index 41b33c2d2..000000000
--- a/test/functional/python/ref/cubic/POSCAR-208-2-ref
+++ /dev/null
@@ -1,65 +0,0 @@
-wyckoffs:
-- "b"
-- "f"
-- "b"
-- "f"
-- "b"
-- "f"
-- "b"
-- "f"
-- "f"
-- "f"
-- "c"
-- "e"
-- "h"
-- "c"
-- "e"
-- "h"
-- "c"
-- "e"
-- "h"
-- "c"
-- "e"
-- "h"
-- "h"
-- "e"
-- "h"
-- "e"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "a"
-- "d"
-- "m"
-- "a"
-- "d"
-- "m"
-- "m"
-- "m"
-- "d"
-- "m"
-- "m"
-- "m"
-- "d"
-- "m"
-- "m"
-- "m"
-- "d"
-- "m"
-- "d"
-- "m"
-- "m"
-- "m"
-- "m"
-- "m"
-- "m"
-- "m"
-- "m"
-- "m"
-- "m"
-- "m"
-- "m"
-- "m"
diff --git a/test/functional/python/ref/cubic/POSCAR-208-ref b/test/functional/python/ref/cubic/POSCAR-208-ref
deleted file mode 100644
index 795003f67..000000000
--- a/test/functional/python/ref/cubic/POSCAR-208-ref
+++ /dev/null
@@ -1,17 +0,0 @@
-wyckoffs:
-- "b"
-- "b"
-- "b"
-- "b"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
diff --git a/test/functional/python/ref/cubic/POSCAR-209-ref b/test/functional/python/ref/cubic/POSCAR-209-ref
deleted file mode 100644
index 570399b8a..000000000
--- a/test/functional/python/ref/cubic/POSCAR-209-ref
+++ /dev/null
@@ -1,509 +0,0 @@
-wyckoffs:
-- "a"
-- "a"
-- "a"
-- "a"
-- "e"
-- "j"
-- "j"
-- "j"
-- "e"
-- "j"
-- "j"
-- "j"
-- "e"
-- "j"
-- "j"
-- "j"
-- "e"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "e"
-- "j"
-- "j"
-- "j"
-- "e"
-- "j"
-- "j"
-- "j"
-- "e"
-- "j"
-- "j"
-- "j"
-- "e"
-- "j"
-- "j"
-- "j"
-- "e"
-- "j"
-- "j"
-- "j"
-- "e"
-- "j"
-- "j"
-- "j"
-- "e"
-- "j"
-- "j"
-- "j"
-- "e"
-- "j"
-- "j"
-- "j"
-- "e"
-- "j"
-- "j"
-- "j"
-- "e"
-- "j"
-- "j"
-- "j"
-- "e"
-- "j"
-- "j"
-- "j"
-- "e"
-- "j"
-- "j"
-- "j"
-- "e"
-- "j"
-- "j"
-- "j"
-- "e"
-- "j"
-- "j"
-- "j"
-- "e"
-- "j"
-- "j"
-- "j"
-- "e"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "e"
-- "j"
-- "j"
-- "j"
-- "e"
-- "j"
-- "j"
-- "j"
-- "e"
-- "j"
-- "j"
-- "j"
-- "e"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
diff --git a/test/functional/python/ref/cubic/POSCAR-210-2-ref b/test/functional/python/ref/cubic/POSCAR-210-2-ref
deleted file mode 100644
index 64ea3cf48..000000000
--- a/test/functional/python/ref/cubic/POSCAR-210-2-ref
+++ /dev/null
@@ -1,609 +0,0 @@
-wyckoffs:
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
diff --git a/test/functional/python/ref/cubic/POSCAR-210-ref b/test/functional/python/ref/cubic/POSCAR-210-ref
deleted file mode 100644
index d35164751..000000000
--- a/test/functional/python/ref/cubic/POSCAR-210-ref
+++ /dev/null
@@ -1,337 +0,0 @@
-wyckoffs:
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
diff --git a/test/functional/python/ref/cubic/POSCAR-211-ref b/test/functional/python/ref/cubic/POSCAR-211-ref
deleted file mode 100644
index a302f9309..000000000
--- a/test/functional/python/ref/cubic/POSCAR-211-ref
+++ /dev/null
@@ -1,73 +0,0 @@
-wyckoffs:
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "h"
-- "i"
-- "h"
-- "i"
-- "h"
-- "i"
-- "h"
-- "i"
-- "h"
-- "i"
-- "h"
-- "i"
-- "h"
-- "i"
-- "h"
-- "i"
-- "h"
-- "i"
-- "h"
-- "i"
-- "i"
-- "i"
-- "h"
-- "i"
-- "h"
-- "i"
-- "h"
-- "h"
-- "i"
-- "i"
-- "h"
-- "h"
-- "i"
-- "i"
-- "i"
-- "i"
-- "h"
-- "i"
-- "h"
-- "i"
-- "h"
-- "i"
-- "h"
-- "i"
-- "h"
-- "h"
-- "h"
-- "h"
diff --git a/test/functional/python/ref/cubic/POSCAR-212-2-ref b/test/functional/python/ref/cubic/POSCAR-212-2-ref
deleted file mode 100644
index fadc4c6c7..000000000
--- a/test/functional/python/ref/cubic/POSCAR-212-2-ref
+++ /dev/null
@@ -1,13 +0,0 @@
-wyckoffs:
-- "a"
-- "a"
-- "a"
-- "a"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
diff --git a/test/functional/python/ref/cubic/POSCAR-212-ref b/test/functional/python/ref/cubic/POSCAR-212-ref
deleted file mode 100644
index fadc4c6c7..000000000
--- a/test/functional/python/ref/cubic/POSCAR-212-ref
+++ /dev/null
@@ -1,13 +0,0 @@
-wyckoffs:
-- "a"
-- "a"
-- "a"
-- "a"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
diff --git a/test/functional/python/ref/cubic/POSCAR-213-2-ref b/test/functional/python/ref/cubic/POSCAR-213-2-ref
deleted file mode 100644
index 6d82bd335..000000000
--- a/test/functional/python/ref/cubic/POSCAR-213-2-ref
+++ /dev/null
@@ -1,33 +0,0 @@
-wyckoffs:
-- "a"
-- "a"
-- "a"
-- "a"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "d"
-- "c"
-- "d"
-- "c"
-- "d"
-- "c"
-- "d"
-- "c"
-- "d"
-- "c"
-- "d"
-- "d"
-- "c"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "c"
diff --git a/test/functional/python/ref/cubic/POSCAR-213-ref b/test/functional/python/ref/cubic/POSCAR-213-ref
deleted file mode 100644
index a3683e91d..000000000
--- a/test/functional/python/ref/cubic/POSCAR-213-ref
+++ /dev/null
@@ -1,73 +0,0 @@
-wyckoffs:
-- "d"
-- "c"
-- "d"
-- "c"
-- "c"
-- "d"
-- "d"
-- "c"
-- "d"
-- "c"
-- "d"
-- "c"
-- "d"
-- "c"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "c"
-- "a"
-- "a"
-- "a"
-- "a"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
diff --git a/test/functional/python/ref/cubic/POSCAR-214-2-ref b/test/functional/python/ref/cubic/POSCAR-214-2-ref
deleted file mode 100644
index d2d904c25..000000000
--- a/test/functional/python/ref/cubic/POSCAR-214-2-ref
+++ /dev/null
@@ -1,57 +0,0 @@
-wyckoffs:
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
diff --git a/test/functional/python/ref/cubic/POSCAR-214-ref b/test/functional/python/ref/cubic/POSCAR-214-ref
deleted file mode 100644
index a3ba5b3b3..000000000
--- a/test/functional/python/ref/cubic/POSCAR-214-ref
+++ /dev/null
@@ -1,833 +0,0 @@
-wyckoffs:
-- "f"
-- "f"
-- "i"
-- "i"
-- "i"
-- "i"
-- "e"
-- "f"
-- "f"
-- "i"
-- "i"
-- "i"
-- "i"
-- "e"
-- "f"
-- "f"
-- "i"
-- "i"
-- "i"
-- "i"
-- "e"
-- "f"
-- "f"
-- "i"
-- "i"
-- "i"
-- "i"
-- "e"
-- "f"
-- "f"
-- "i"
-- "i"
-- "i"
-- "i"
-- "e"
-- "f"
-- "f"
-- "i"
-- "i"
-- "i"
-- "i"
-- "e"
-- "f"
-- "f"
-- "i"
-- "i"
-- "i"
-- "i"
-- "e"
-- "f"
-- "f"
-- "i"
-- "i"
-- "i"
-- "i"
-- "e"
-- "f"
-- "f"
-- "i"
-- "i"
-- "i"
-- "i"
-- "f"
-- "f"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "e"
-- "i"
-- "i"
-- "i"
-- "i"
-- "e"
-- "i"
-- "i"
-- "i"
-- "i"
-- "e"
-- "i"
-- "i"
-- "i"
-- "i"
-- "e"
-- "f"
-- "f"
-- "i"
-- "i"
-- "i"
-- "i"
-- "f"
-- "f"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "e"
-- "i"
-- "i"
-- "i"
-- "i"
-- "e"
-- "f"
-- "f"
-- "i"
-- "i"
-- "i"
-- "i"
-- "f"
-- "f"
-- "i"
-- "i"
-- "i"
-- "i"
-- "f"
-- "f"
-- "i"
-- "i"
-- "i"
-- "i"
-- "f"
-- "f"
-- "i"
-- "i"
-- "i"
-- "i"
-- "f"
-- "f"
-- "i"
-- "i"
-- "i"
-- "i"
-- "f"
-- "f"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "f"
-- "f"
-- "i"
-- "i"
-- "i"
-- "i"
-- "f"
-- "f"
-- "i"
-- "i"
-- "i"
-- "i"
-- "f"
-- "f"
-- "i"
-- "i"
-- "i"
-- "i"
-- "f"
-- "f"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "e"
-- "i"
-- "i"
-- "i"
-- "i"
-- "e"
-- "f"
-- "f"
-- "i"
-- "i"
-- "i"
-- "i"
-- "f"
-- "f"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "e"
-- "e"
-- "a"
-- "b"
-- "c"
-- "d"
-- "g"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "e"
-- "e"
-- "a"
-- "b"
-- "c"
-- "d"
-- "g"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "e"
-- "e"
-- "a"
-- "b"
-- "c"
-- "d"
-- "g"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "e"
-- "e"
-- "a"
-- "b"
-- "c"
-- "d"
-- "g"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "e"
-- "e"
-- "a"
-- "b"
-- "c"
-- "d"
-- "g"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "e"
-- "e"
-- "a"
-- "b"
-- "c"
-- "d"
-- "g"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "e"
-- "e"
-- "a"
-- "b"
-- "c"
-- "d"
-- "g"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "e"
-- "e"
-- "a"
-- "b"
-- "c"
-- "d"
-- "g"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "e"
-- "e"
-- "g"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "e"
-- "e"
-- "g"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "e"
-- "e"
-- "g"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "e"
-- "e"
-- "g"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "c"
-- "d"
-- "g"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "c"
-- "d"
-- "g"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "e"
-- "e"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "e"
-- "e"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "c"
-- "d"
-- "g"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "c"
-- "d"
-- "g"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "g"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "g"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "g"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "g"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "g"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "g"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "g"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "g"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "e"
-- "e"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "e"
-- "e"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
diff --git a/test/functional/python/ref/cubic/POSCAR-215-2-ref b/test/functional/python/ref/cubic/POSCAR-215-2-ref
deleted file mode 100644
index 509fe903a..000000000
--- a/test/functional/python/ref/cubic/POSCAR-215-2-ref
+++ /dev/null
@@ -1,54 +0,0 @@
-wyckoffs:
-- "e"
-- "d"
-- "e"
-- "d"
-- "e"
-- "e"
-- "d"
-- "i"
-- "i"
-- "e"
-- "e"
-- "i"
-- "i"
-- "e"
-- "e"
-- "i"
-- "i"
-- "e"
-- "e"
-- "i"
-- "i"
-- "e"
-- "e"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "f"
-- "e"
-- "c"
-- "b"
-- "f"
-- "e"
-- "f"
-- "e"
-- "f"
-- "e"
-- "c"
-- "f"
-- "c"
-- "f"
diff --git a/test/functional/python/ref/cubic/POSCAR-215-ref b/test/functional/python/ref/cubic/POSCAR-215-ref
deleted file mode 100644
index bdcf32d3e..000000000
--- a/test/functional/python/ref/cubic/POSCAR-215-ref
+++ /dev/null
@@ -1,9 +0,0 @@
-wyckoffs:
-- "a"
-- "d"
-- "d"
-- "d"
-- "e"
-- "e"
-- "e"
-- "e"
diff --git a/test/functional/python/ref/cubic/POSCAR-216-2-ref b/test/functional/python/ref/cubic/POSCAR-216-2-ref
deleted file mode 100644
index a17330faa..000000000
--- a/test/functional/python/ref/cubic/POSCAR-216-2-ref
+++ /dev/null
@@ -1,49 +0,0 @@
-wyckoffs:
-- "a"
-- "a"
-- "a"
-- "a"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "f"
-- "d"
-- "f"
-- "d"
-- "f"
-- "d"
-- "f"
-- "d"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
diff --git a/test/functional/python/ref/cubic/POSCAR-216-ref b/test/functional/python/ref/cubic/POSCAR-216-ref
deleted file mode 100644
index b5d0d9990..000000000
--- a/test/functional/python/ref/cubic/POSCAR-216-ref
+++ /dev/null
@@ -1,25 +0,0 @@
-wyckoffs:
-- "d"
-- "d"
-- "d"
-- "d"
-- "a"
-- "a"
-- "a"
-- "a"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
diff --git a/test/functional/python/ref/cubic/POSCAR-217-2-ref b/test/functional/python/ref/cubic/POSCAR-217-2-ref
deleted file mode 100644
index 9c196da52..000000000
--- a/test/functional/python/ref/cubic/POSCAR-217-2-ref
+++ /dev/null
@@ -1,59 +0,0 @@
-wyckoffs:
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "g"
-- "c"
-- "a"
-- "g"
-- "c"
-- "a"
-- "g"
-- "c"
-- "g"
-- "c"
-- "g"
-- "c"
-- "g"
-- "c"
-- "g"
-- "c"
-- "g"
-- "c"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
diff --git a/test/functional/python/ref/cubic/POSCAR-217-ref b/test/functional/python/ref/cubic/POSCAR-217-ref
deleted file mode 100644
index 91893fcd0..000000000
--- a/test/functional/python/ref/cubic/POSCAR-217-ref
+++ /dev/null
@@ -1,65 +0,0 @@
-wyckoffs:
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "d"
-- "e"
-- "d"
-- "e"
-- "d"
-- "e"
-- "d"
-- "e"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "e"
-- "d"
-- "e"
-- "d"
-- "e"
-- "d"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "a"
-- "b"
-- "g"
-- "g"
-- "g"
-- "a"
-- "b"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "b"
-- "g"
-- "b"
-- "g"
-- "g"
-- "g"
-- "b"
-- "g"
-- "b"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
diff --git a/test/functional/python/ref/cubic/POSCAR-218-2-ref b/test/functional/python/ref/cubic/POSCAR-218-2-ref
deleted file mode 100644
index 722c9e151..000000000
--- a/test/functional/python/ref/cubic/POSCAR-218-2-ref
+++ /dev/null
@@ -1,17 +0,0 @@
-wyckoffs:
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "a"
-- "a"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
diff --git a/test/functional/python/ref/cubic/POSCAR-218-ref b/test/functional/python/ref/cubic/POSCAR-218-ref
deleted file mode 100644
index 95aea7f1a..000000000
--- a/test/functional/python/ref/cubic/POSCAR-218-ref
+++ /dev/null
@@ -1,47 +0,0 @@
-wyckoffs:
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "a"
-- "a"
diff --git a/test/functional/python/ref/cubic/POSCAR-219-2-ref b/test/functional/python/ref/cubic/POSCAR-219-2-ref
deleted file mode 100644
index 478da1ebb..000000000
--- a/test/functional/python/ref/cubic/POSCAR-219-2-ref
+++ /dev/null
@@ -1,217 +0,0 @@
-wyckoffs:
-- "e"
-- "c"
-- "e"
-- "c"
-- "e"
-- "c"
-- "e"
-- "c"
-- "e"
-- "c"
-- "e"
-- "c"
-- "e"
-- "c"
-- "e"
-- "c"
-- "e"
-- "c"
-- "e"
-- "c"
-- "e"
-- "c"
-- "e"
-- "c"
-- "e"
-- "c"
-- "e"
-- "c"
-- "e"
-- "c"
-- "e"
-- "c"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "c"
-- "c"
-- "c"
-- "c"
-- "e"
-- "e"
-- "e"
-- "e"
-- "c"
-- "c"
-- "c"
-- "c"
-- "e"
-- "e"
-- "e"
-- "e"
-- "d"
-- "e"
-- "d"
-- "e"
-- "d"
-- "e"
-- "d"
-- "e"
-- "d"
-- "e"
-- "d"
-- "e"
-- "d"
-- "e"
-- "d"
-- "e"
-- "d"
-- "e"
-- "d"
-- "e"
-- "d"
-- "e"
-- "d"
-- "e"
-- "d"
-- "e"
-- "d"
-- "e"
-- "d"
-- "e"
-- "d"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "d"
-- "d"
-- "d"
-- "d"
-- "e"
-- "e"
-- "e"
-- "e"
-- "d"
-- "d"
-- "d"
-- "d"
-- "e"
-- "e"
-- "e"
-- "e"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
diff --git a/test/functional/python/ref/cubic/POSCAR-219-ref b/test/functional/python/ref/cubic/POSCAR-219-ref
deleted file mode 100644
index 39a72b2b8..000000000
--- a/test/functional/python/ref/cubic/POSCAR-219-ref
+++ /dev/null
@@ -1,177 +0,0 @@
-wyckoffs:
-- "a"
-- "e"
-- "b"
-- "a"
-- "e"
-- "b"
-- "a"
-- "e"
-- "a"
-- "e"
-- "b"
-- "a"
-- "e"
-- "b"
-- "a"
-- "e"
-- "b"
-- "a"
-- "e"
-- "b"
-- "a"
-- "e"
-- "b"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "b"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "h"
-- "e"
-- "h"
-- "e"
-- "h"
-- "e"
-- "h"
-- "e"
-- "h"
-- "e"
-- "h"
-- "e"
-- "h"
-- "e"
-- "h"
-- "e"
-- "h"
-- "e"
-- "h"
-- "e"
-- "h"
-- "e"
-- "h"
-- "e"
-- "h"
-- "e"
-- "h"
-- "e"
-- "h"
-- "e"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "e"
-- "h"
-- "e"
-- "h"
-- "e"
-- "h"
-- "e"
-- "h"
-- "e"
-- "h"
-- "e"
-- "h"
-- "e"
-- "h"
-- "e"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "e"
-- "h"
-- "e"
-- "h"
-- "e"
-- "h"
-- "e"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "e"
-- "h"
-- "e"
-- "h"
-- "e"
-- "h"
-- "e"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
diff --git a/test/functional/python/ref/cubic/POSCAR-220-2-ref b/test/functional/python/ref/cubic/POSCAR-220-2-ref
deleted file mode 100644
index c5f934954..000000000
--- a/test/functional/python/ref/cubic/POSCAR-220-2-ref
+++ /dev/null
@@ -1,41 +0,0 @@
-wyckoffs:
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
diff --git a/test/functional/python/ref/cubic/POSCAR-220-ref b/test/functional/python/ref/cubic/POSCAR-220-ref
deleted file mode 100644
index baa5e12f0..000000000
--- a/test/functional/python/ref/cubic/POSCAR-220-ref
+++ /dev/null
@@ -1,41 +0,0 @@
-wyckoffs:
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
diff --git a/test/functional/python/ref/cubic/POSCAR-221-2-ref b/test/functional/python/ref/cubic/POSCAR-221-2-ref
deleted file mode 100644
index 64325fc41..000000000
--- a/test/functional/python/ref/cubic/POSCAR-221-2-ref
+++ /dev/null
@@ -1,6 +0,0 @@
-wyckoffs:
-- "a"
-- "b"
-- "c"
-- "c"
-- "c"
diff --git a/test/functional/python/ref/cubic/POSCAR-221-ref b/test/functional/python/ref/cubic/POSCAR-221-ref
deleted file mode 100644
index a6ab21c8e..000000000
--- a/test/functional/python/ref/cubic/POSCAR-221-ref
+++ /dev/null
@@ -1,67 +0,0 @@
-wyckoffs:
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "h"
-- "a"
-- "b"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "e"
-- "i"
-- "j"
-- "f"
-- "e"
-- "i"
-- "j"
-- "f"
-- "i"
-- "j"
-- "e"
-- "i"
-- "j"
-- "f"
-- "i"
-- "j"
-- "i"
-- "j"
-- "i"
-- "j"
-- "e"
-- "f"
-- "i"
-- "j"
-- "i"
-- "j"
-- "i"
-- "j"
-- "e"
-- "i"
-- "j"
-- "f"
-- "e"
-- "i"
-- "j"
-- "f"
diff --git a/test/functional/python/ref/cubic/POSCAR-222-2-ref b/test/functional/python/ref/cubic/POSCAR-222-2-ref
deleted file mode 100644
index 029a7f9b4..000000000
--- a/test/functional/python/ref/cubic/POSCAR-222-2-ref
+++ /dev/null
@@ -1,265 +0,0 @@
-wyckoffs:
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
diff --git a/test/functional/python/ref/cubic/POSCAR-222-ref b/test/functional/python/ref/cubic/POSCAR-222-ref
deleted file mode 100644
index d25db71fb..000000000
--- a/test/functional/python/ref/cubic/POSCAR-222-ref
+++ /dev/null
@@ -1,97 +0,0 @@
-wyckoffs:
-- "c"
-- "e"
-- "e"
-- "c"
-- "e"
-- "e"
-- "c"
-- "e"
-- "e"
-- "c"
-- "e"
-- "e"
-- "c"
-- "c"
-- "e"
-- "e"
-- "c"
-- "e"
-- "e"
-- "c"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "i"
-- "f"
-- "i"
-- "f"
-- "i"
-- "f"
-- "i"
-- "f"
-- "i"
-- "f"
-- "i"
-- "f"
-- "i"
-- "f"
-- "i"
-- "f"
-- "i"
-- "i"
-- "i"
-- "f"
-- "i"
-- "f"
-- "i"
-- "f"
-- "i"
-- "f"
-- "i"
-- "i"
-- "i"
-- "f"
-- "i"
-- "f"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "f"
-- "i"
-- "f"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
diff --git a/test/functional/python/ref/cubic/POSCAR-223-2-ref b/test/functional/python/ref/cubic/POSCAR-223-2-ref
deleted file mode 100644
index 899cf936d..000000000
--- a/test/functional/python/ref/cubic/POSCAR-223-2-ref
+++ /dev/null
@@ -1,55 +0,0 @@
-wyckoffs:
-- "c"
-- "i"
-- "k"
-- "c"
-- "i"
-- "k"
-- "c"
-- "i"
-- "k"
-- "c"
-- "i"
-- "k"
-- "i"
-- "k"
-- "i"
-- "k"
-- "i"
-- "k"
-- "i"
-- "k"
-- "k"
-- "k"
-- "i"
-- "i"
-- "i"
-- "i"
-- "c"
-- "k"
-- "c"
-- "k"
-- "i"
-- "i"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "i"
-- "i"
-- "k"
-- "k"
-- "a"
-- "d"
-- "d"
-- "a"
-- "d"
-- "d"
-- "d"
-- "d"
diff --git a/test/functional/python/ref/cubic/POSCAR-223-ref b/test/functional/python/ref/cubic/POSCAR-223-ref
deleted file mode 100644
index 080f2f260..000000000
--- a/test/functional/python/ref/cubic/POSCAR-223-ref
+++ /dev/null
@@ -1,9 +0,0 @@
-wyckoffs:
-- "a"
-- "d"
-- "d"
-- "a"
-- "d"
-- "d"
-- "d"
-- "d"
diff --git a/test/functional/python/ref/cubic/POSCAR-224-2-ref b/test/functional/python/ref/cubic/POSCAR-224-2-ref
deleted file mode 100644
index 4814ef350..000000000
--- a/test/functional/python/ref/cubic/POSCAR-224-2-ref
+++ /dev/null
@@ -1,11 +0,0 @@
-wyckoffs:
-- "b"
-- "b"
-- "b"
-- "b"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
diff --git a/test/functional/python/ref/cubic/POSCAR-224-ref b/test/functional/python/ref/cubic/POSCAR-224-ref
deleted file mode 100644
index 4814ef350..000000000
--- a/test/functional/python/ref/cubic/POSCAR-224-ref
+++ /dev/null
@@ -1,11 +0,0 @@
-wyckoffs:
-- "b"
-- "b"
-- "b"
-- "b"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
diff --git a/test/functional/python/ref/cubic/POSCAR-225-2-ref b/test/functional/python/ref/cubic/POSCAR-225-2-ref
deleted file mode 100644
index 13152e0e3..000000000
--- a/test/functional/python/ref/cubic/POSCAR-225-2-ref
+++ /dev/null
@@ -1,41 +0,0 @@
-wyckoffs:
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "a"
-- "a"
-- "a"
-- "a"
-- "b"
-- "b"
-- "b"
-- "b"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
diff --git a/test/functional/python/ref/cubic/POSCAR-225-ref b/test/functional/python/ref/cubic/POSCAR-225-ref
deleted file mode 100644
index fc1e22426..000000000
--- a/test/functional/python/ref/cubic/POSCAR-225-ref
+++ /dev/null
@@ -1,37 +0,0 @@
-wyckoffs:
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "a"
-- "a"
-- "a"
-- "a"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
diff --git a/test/functional/python/ref/cubic/POSCAR-226-2-ref b/test/functional/python/ref/cubic/POSCAR-226-2-ref
deleted file mode 100644
index fcc4efc7a..000000000
--- a/test/functional/python/ref/cubic/POSCAR-226-2-ref
+++ /dev/null
@@ -1,113 +0,0 @@
-wyckoffs:
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "b"
-- "i"
-- "b"
-- "i"
-- "b"
-- "i"
-- "b"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "b"
-- "i"
-- "b"
-- "i"
-- "b"
-- "i"
-- "b"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
diff --git a/test/functional/python/ref/cubic/POSCAR-226-ref b/test/functional/python/ref/cubic/POSCAR-226-ref
deleted file mode 100644
index 75b07a40e..000000000
--- a/test/functional/python/ref/cubic/POSCAR-226-ref
+++ /dev/null
@@ -1,1601 +0,0 @@
-wyckoffs:
-- "i"
-- "f"
-- "f"
-- "f"
-- "f"
-- "i"
-- "f"
-- "i"
-- "f"
-- "i"
-- "f"
-- "i"
-- "f"
-- "i"
-- "f"
-- "i"
-- "f"
-- "i"
-- "f"
-- "i"
-- "f"
-- "i"
-- "f"
-- "i"
-- "f"
-- "i"
-- "f"
-- "i"
-- "f"
-- "i"
-- "f"
-- "i"
-- "f"
-- "i"
-- "f"
-- "i"
-- "f"
-- "i"
-- "i"
-- "f"
-- "i"
-- "i"
-- "i"
-- "f"
-- "i"
-- "f"
-- "i"
-- "f"
-- "i"
-- "f"
-- "i"
-- "f"
-- "i"
-- "f"
-- "i"
-- "f"
-- "i"
-- "f"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "f"
-- "i"
-- "f"
-- "i"
-- "f"
-- "i"
-- "f"
-- "f"
-- "f"
-- "f"
-- "i"
-- "f"
-- "i"
-- "f"
-- "i"
-- "f"
-- "i"
-- "f"
-- "i"
-- "f"
-- "i"
-- "f"
-- "i"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "f"
-- "j"
-- "g"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "f"
-- "j"
-- "g"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "f"
-- "j"
-- "g"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "f"
-- "j"
-- "g"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "f"
-- "j"
-- "g"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "f"
-- "j"
-- "g"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "f"
-- "j"
-- "g"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "f"
-- "j"
-- "g"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "f"
-- "j"
-- "g"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "f"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "f"
-- "j"
-- "g"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "f"
-- "j"
-- "g"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "f"
-- "j"
-- "g"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "f"
-- "j"
-- "g"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "f"
-- "j"
-- "g"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "f"
-- "j"
-- "g"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "f"
-- "j"
-- "g"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "f"
-- "j"
-- "g"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "f"
-- "j"
-- "g"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "f"
-- "j"
-- "g"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "g"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "f"
-- "j"
-- "g"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "g"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "g"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "f"
-- "j"
-- "g"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "f"
-- "j"
-- "g"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "f"
-- "j"
-- "g"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "f"
-- "j"
-- "g"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "f"
-- "j"
-- "g"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "f"
-- "j"
-- "g"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "f"
-- "j"
-- "g"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "f"
-- "j"
-- "g"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "g"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "g"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "g"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "g"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "g"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "g"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "g"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "g"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "g"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "g"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "g"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "g"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "g"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "g"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "g"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "g"
-- "j"
-- "j"
-- "j"
-- "j"
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-- "j"
-- "j"
diff --git a/test/functional/python/ref/cubic/POSCAR-227-2-ref b/test/functional/python/ref/cubic/POSCAR-227-2-ref
deleted file mode 100644
index 9b167a27a..000000000
--- a/test/functional/python/ref/cubic/POSCAR-227-2-ref
+++ /dev/null
@@ -1,473 +0,0 @@
-wyckoffs:
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "g"
-- "g"
-- "g"
-- "e"
-- "f"
-- "g"
-- "g"
-- "g"
-- "e"
-- "f"
-- "g"
-- "g"
-- "g"
-- "e"
-- "f"
-- "g"
-- "g"
-- "g"
-- "e"
-- "f"
-- "g"
-- "g"
-- "g"
-- "e"
-- "f"
-- "g"
-- "g"
-- "g"
-- "e"
-- "f"
-- "g"
-- "g"
-- "g"
-- "e"
-- "f"
-- "g"
-- "g"
-- "g"
-- "e"
-- "f"
-- "g"
-- "g"
-- "g"
-- "e"
-- "f"
-- "g"
-- "g"
-- "g"
-- "e"
-- "f"
-- "g"
-- "g"
-- "g"
-- "e"
-- "f"
-- "g"
-- "g"
-- "g"
-- "e"
-- "f"
-- "g"
-- "g"
-- "g"
-- "e"
-- "f"
-- "g"
-- "g"
-- "g"
-- "e"
-- "f"
-- "g"
-- "g"
-- "g"
-- "e"
-- "f"
-- "g"
-- "g"
-- "g"
-- "e"
-- "f"
-- "g"
-- "g"
-- "g"
-- "e"
-- "g"
-- "g"
-- "g"
-- "e"
-- "g"
-- "g"
-- "g"
-- "e"
-- "g"
-- "g"
-- "g"
-- "e"
-- "g"
-- "g"
-- "g"
-- "e"
-- "g"
-- "g"
-- "g"
-- "e"
-- "g"
-- "g"
-- "g"
-- "e"
-- "g"
-- "g"
-- "g"
-- "e"
-- "g"
-- "g"
-- "g"
-- "e"
-- "g"
-- "g"
-- "g"
-- "e"
-- "g"
-- "g"
-- "g"
-- "e"
-- "g"
-- "g"
-- "g"
-- "e"
-- "g"
-- "g"
-- "g"
-- "e"
-- "g"
-- "g"
-- "g"
-- "e"
-- "g"
-- "g"
-- "g"
-- "e"
-- "g"
-- "g"
-- "g"
-- "e"
-- "g"
-- "g"
-- "g"
-- "f"
-- "g"
-- "g"
-- "g"
-- "f"
-- "g"
-- "g"
-- "g"
-- "f"
-- "g"
-- "g"
-- "g"
-- "f"
-- "g"
-- "g"
-- "g"
-- "f"
-- "g"
-- "g"
-- "g"
-- "f"
-- "g"
-- "g"
-- "g"
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-- "g"
-- "g"
-- "g"
-- "f"
-- "g"
-- "g"
-- "g"
-- "f"
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-- "g"
-- "f"
-- "g"
-- "g"
-- "g"
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-- "g"
-- "g"
-- "g"
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-- "g"
-- "g"
-- "g"
-- "f"
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-- "g"
-- "g"
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-- "g"
-- "g"
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-- "g"
-- "g"
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-- "g"
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-- "g"
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-- "g"
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-- "g"
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-- "g"
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-- "g"
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-- "g"
-- "f"
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-- "g"
-- "g"
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-- "g"
-- "g"
-- "g"
-- "f"
-- "g"
-- "g"
-- "g"
-- "f"
-- "g"
-- "g"
-- "g"
-- "f"
-- "g"
-- "g"
-- "g"
-- "f"
-- "g"
-- "g"
-- "g"
-- "f"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
diff --git a/test/functional/python/ref/cubic/POSCAR-227-ref b/test/functional/python/ref/cubic/POSCAR-227-ref
deleted file mode 100644
index dd372a55e..000000000
--- a/test/functional/python/ref/cubic/POSCAR-227-ref
+++ /dev/null
@@ -1,161 +0,0 @@
-wyckoffs:
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "c"
-- "g"
-- "c"
-- "c"
-- "g"
-- "g"
-- "g"
-- "c"
-- "g"
-- "c"
-- "g"
-- "c"
-- "g"
-- "c"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "c"
-- "g"
-- "c"
-- "g"
-- "c"
-- "g"
-- "c"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "c"
-- "g"
-- "c"
-- "g"
-- "c"
-- "g"
-- "c"
-- "g"
-- "c"
-- "g"
-- "g"
diff --git a/test/functional/python/ref/cubic/POSCAR-228-2-ref b/test/functional/python/ref/cubic/POSCAR-228-2-ref
deleted file mode 100644
index 77417e56d..000000000
--- a/test/functional/python/ref/cubic/POSCAR-228-2-ref
+++ /dev/null
@@ -1,561 +0,0 @@
-wyckoffs:
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "e"
-- "a"
-- "e"
-- "a"
-- "e"
-- "a"
-- "e"
-- "a"
-- "e"
-- "a"
-- "e"
-- "a"
-- "e"
-- "a"
-- "e"
-- "a"
-- "e"
-- "a"
-- "e"
-- "a"
-- "e"
-- "a"
-- "e"
-- "a"
-- "e"
-- "a"
-- "e"
-- "a"
-- "e"
-- "a"
-- "e"
-- "a"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "h"
-- "e"
-- "h"
-- "e"
-- "h"
-- "e"
-- "h"
-- "e"
-- "h"
-- "e"
-- "h"
-- "e"
-- "h"
-- "e"
-- "h"
-- "e"
-- "h"
-- "e"
-- "h"
-- "e"
-- "h"
-- "e"
-- "h"
-- "e"
-- "h"
-- "e"
-- "h"
-- "e"
-- "h"
-- "e"
-- "h"
-- "e"
-- "h"
-- "e"
-- "h"
-- "e"
-- "h"
-- "e"
-- "h"
-- "e"
-- "h"
-- "e"
-- "h"
-- "e"
-- "h"
-- "e"
-- "h"
-- "e"
-- "h"
-- "e"
-- "h"
-- "e"
-- "h"
-- "e"
-- "h"
-- "e"
-- "h"
-- "e"
-- "h"
-- "e"
-- "h"
-- "e"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "e"
-- "h"
-- "e"
-- "h"
-- "e"
-- "h"
-- "e"
-- "h"
-- "e"
-- "h"
-- "e"
-- "h"
-- "e"
-- "h"
-- "e"
-- "h"
-- "e"
-- "h"
-- "e"
-- "h"
-- "e"
-- "h"
-- "e"
-- "h"
-- "e"
-- "h"
-- "e"
-- "h"
-- "e"
-- "h"
-- "e"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "e"
-- "h"
-- "e"
-- "h"
-- "e"
-- "h"
-- "e"
-- "h"
-- "e"
-- "h"
-- "e"
-- "h"
-- "e"
-- "h"
-- "e"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "e"
-- "h"
-- "e"
-- "h"
-- "e"
-- "h"
-- "e"
-- "h"
-- "e"
-- "h"
-- "e"
-- "h"
-- "e"
-- "h"
-- "e"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
diff --git a/test/functional/python/ref/cubic/POSCAR-228-ref b/test/functional/python/ref/cubic/POSCAR-228-ref
deleted file mode 100644
index 078de3210..000000000
--- a/test/functional/python/ref/cubic/POSCAR-228-ref
+++ /dev/null
@@ -1,225 +0,0 @@
-wyckoffs:
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
diff --git a/test/functional/python/ref/cubic/POSCAR-229-2-ref b/test/functional/python/ref/cubic/POSCAR-229-2-ref
deleted file mode 100644
index e526d1f35..000000000
--- a/test/functional/python/ref/cubic/POSCAR-229-2-ref
+++ /dev/null
@@ -1,15 +0,0 @@
-wyckoffs:
-- "a"
-- "a"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
diff --git a/test/functional/python/ref/cubic/POSCAR-229-ref b/test/functional/python/ref/cubic/POSCAR-229-ref
deleted file mode 100644
index dccbe6880..000000000
--- a/test/functional/python/ref/cubic/POSCAR-229-ref
+++ /dev/null
@@ -1,403 +0,0 @@
-wyckoffs:
-- "j"
-- "h"
-- "f"
-- "a"
-- "j"
-- "h"
-- "f"
-- "j"
-- "h"
-- "f"
-- "j"
-- "h"
-- "f"
-- "j"
-- "h"
-- "f"
-- "j"
-- "h"
-- "f"
-- "j"
-- "h"
-- "f"
-- "j"
-- "h"
-- "f"
-- "j"
-- "h"
-- "f"
-- "j"
-- "f"
-- "j"
-- "h"
-- "f"
-- "j"
-- "h"
-- "f"
-- "j"
-- "h"
-- "f"
-- "j"
-- "h"
-- "j"
-- "h"
-- "f"
-- "j"
-- "h"
-- "f"
-- "j"
-- "j"
-- "h"
-- "f"
-- "a"
-- "j"
-- "j"
-- "j"
-- "h"
-- "j"
-- "h"
-- "j"
-- "h"
-- "j"
-- "h"
-- "j"
-- "h"
-- "j"
-- "h"
-- "j"
-- "h"
-- "j"
-- "h"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "i"
-- "h"
-- "e"
-- "e"
-- "i"
-- "h"
-- "i"
-- "h"
-- "e"
-- "e"
-- "i"
-- "h"
-- "e"
-- "e"
-- "i"
-- "h"
-- "e"
-- "e"
-- "i"
-- "h"
-- "e"
-- "e"
-- "i"
-- "h"
-- "e"
-- "e"
-- "i"
-- "h"
-- "e"
-- "e"
-- "i"
-- "i"
-- "i"
-- "h"
-- "i"
-- "h"
-- "i"
-- "h"
-- "i"
-- "h"
-- "i"
-- "h"
-- "i"
-- "h"
-- "i"
-- "h"
-- "i"
-- "h"
-- "e"
-- "e"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "h"
-- "e"
-- "e"
-- "i"
-- "h"
-- "e"
-- "e"
-- "i"
-- "h"
-- "e"
-- "e"
-- "i"
-- "h"
-- "e"
-- "e"
-- "i"
-- "h"
-- "i"
-- "h"
-- "i"
-- "h"
-- "i"
-- "h"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "k"
-- "k"
-- "k"
-- "d"
-- "e"
-- "j"
-- "k"
-- "k"
-- "k"
-- "d"
-- "j"
-- "k"
-- "k"
-- "k"
-- "e"
-- "j"
-- "k"
-- "k"
-- "k"
-- "d"
-- "e"
-- "j"
-- "k"
-- "k"
-- "k"
-- "d"
-- "e"
-- "j"
-- "k"
-- "k"
-- "k"
-- "d"
-- "e"
-- "j"
-- "k"
-- "k"
-- "k"
-- "d"
-- "e"
-- "j"
-- "k"
-- "k"
-- "k"
-- "d"
-- "e"
-- "j"
-- "k"
-- "k"
-- "k"
-- "j"
-- "k"
-- "k"
-- "k"
-- "j"
-- "k"
-- "k"
-- "k"
-- "j"
-- "k"
-- "k"
-- "k"
-- "j"
-- "k"
-- "k"
-- "k"
-- "j"
-- "k"
-- "k"
-- "k"
-- "j"
-- "k"
-- "k"
-- "k"
-- "j"
-- "k"
-- "k"
-- "k"
-- "j"
-- "k"
-- "k"
-- "k"
-- "j"
-- "k"
-- "k"
-- "k"
-- "d"
-- "e"
-- "j"
-- "k"
-- "k"
-- "k"
-- "j"
-- "k"
-- "k"
-- "k"
-- "j"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "d"
-- "e"
-- "j"
-- "k"
-- "k"
-- "k"
-- "d"
-- "e"
-- "j"
-- "k"
-- "k"
-- "k"
-- "d"
-- "e"
-- "j"
-- "k"
-- "k"
-- "k"
-- "d"
-- "e"
-- "j"
-- "k"
-- "k"
-- "k"
-- "j"
-- "k"
-- "k"
-- "k"
-- "j"
-- "k"
-- "k"
-- "k"
-- "j"
-- "k"
-- "k"
-- "k"
-- "j"
-- "k"
-- "k"
-- "k"
-- "j"
-- "k"
-- "k"
-- "k"
-- "j"
-- "k"
-- "k"
-- "k"
-- "j"
-- "k"
-- "k"
-- "k"
-- "j"
-- "k"
-- "k"
-- "k"
-- "j"
-- "k"
-- "k"
-- "k"
-- "j"
-- "k"
-- "k"
-- "k"
-- "j"
-- "k"
-- "k"
-- "k"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "j"
-- "j"
-- "j"
-- "j"
diff --git a/test/functional/python/ref/cubic/POSCAR-230-2-ref b/test/functional/python/ref/cubic/POSCAR-230-2-ref
deleted file mode 100644
index 0f6a5a5d9..000000000
--- a/test/functional/python/ref/cubic/POSCAR-230-2-ref
+++ /dev/null
@@ -1,161 +0,0 @@
-wyckoffs:
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "a"
-- "d"
-- "a"
-- "d"
-- "d"
-- "d"
-- "a"
-- "d"
-- "a"
-- "d"
-- "d"
-- "d"
-- "a"
-- "d"
-- "a"
-- "d"
-- "d"
-- "d"
-- "a"
-- "d"
-- "a"
-- "d"
-- "d"
-- "d"
-- "a"
-- "a"
-- "a"
-- "a"
-- "d"
-- "d"
-- "d"
-- "d"
-- "a"
-- "a"
-- "d"
-- "d"
-- "d"
-- "d"
-- "a"
-- "a"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
diff --git a/test/functional/python/ref/cubic/POSCAR-230-3-ref b/test/functional/python/ref/cubic/POSCAR-230-3-ref
deleted file mode 100644
index bfb86b892..000000000
--- a/test/functional/python/ref/cubic/POSCAR-230-3-ref
+++ /dev/null
@@ -1,209 +0,0 @@
-wyckoffs:
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
diff --git a/test/functional/python/ref/cubic/POSCAR-230-4-ref b/test/functional/python/ref/cubic/POSCAR-230-4-ref
deleted file mode 100644
index 53b60e0a2..000000000
--- a/test/functional/python/ref/cubic/POSCAR-230-4-ref
+++ /dev/null
@@ -1,105 +0,0 @@
-wyckoffs:
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
diff --git a/test/functional/python/ref/cubic/POSCAR-230-ref b/test/functional/python/ref/cubic/POSCAR-230-ref
deleted file mode 100644
index 3bdb7f5e4..000000000
--- a/test/functional/python/ref/cubic/POSCAR-230-ref
+++ /dev/null
@@ -1,161 +0,0 @@
-wyckoffs:
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
diff --git a/test/functional/python/ref/cubic/unitcell_195-ref.yaml b/test/functional/python/ref/cubic/unitcell_195-ref.yaml
new file mode 100644
index 000000000..214be73d9
--- /dev/null
+++ b/test/functional/python/ref/cubic/unitcell_195-ref.yaml
@@ -0,0 +1,25 @@
+wyckoffs:
+- "j"
+- "j"
+- "j"
+- "j"
+- "j"
+- "j"
+- "j"
+- "j"
+- "j"
+- "j"
+- "j"
+- "j"
+- "j"
+- "j"
+- "j"
+- "j"
+- "j"
+- "j"
+- "j"
+- "j"
+- "j"
+- "j"
+- "j"
+- "j"
diff --git a/test/functional/python/ref/cubic/unitcell_196-ref.yaml b/test/functional/python/ref/cubic/unitcell_196-ref.yaml
new file mode 100644
index 000000000..9986c84ae
--- /dev/null
+++ b/test/functional/python/ref/cubic/unitcell_196-ref.yaml
@@ -0,0 +1,97 @@
+wyckoffs:
+- "h"
+- "h"
+- "h"
+- "h"
+- "h"
+- "h"
+- "h"
+- "h"
+- "h"
+- "h"
+- "h"
+- "h"
+- "h"
+- "h"
+- "h"
+- "h"
+- "h"
+- "h"
+- "h"
+- "h"
+- "h"
+- "h"
+- "h"
+- "h"
+- "h"
+- "h"
+- "h"
+- "h"
+- "h"
+- "h"
+- "h"
+- "h"
+- "h"
+- "h"
+- "h"
+- "h"
+- "h"
+- "h"
+- "h"
+- "h"
+- "h"
+- "h"
+- "h"
+- "h"
+- "h"
+- "h"
+- "h"
+- "h"
+- "h"
+- "h"
+- "h"
+- "h"
+- "h"
+- "h"
+- "h"
+- "h"
+- "h"
+- "h"
+- "h"
+- "h"
+- "h"
+- "h"
+- "h"
+- "h"
+- "h"
+- "h"
+- "h"
+- "h"
+- "h"
+- "h"
+- "h"
+- "h"
+- "h"
+- "h"
+- "h"
+- "h"
+- "h"
+- "h"
+- "h"
+- "h"
+- "h"
+- "h"
+- "h"
+- "h"
+- "h"
+- "h"
+- "h"
+- "h"
+- "h"
+- "h"
+- "h"
+- "h"
+- "h"
+- "h"
+- "h"
+- "h"
diff --git a/test/functional/python/ref/monoclinic/POSCAR-015-2-ref b/test/functional/python/ref/cubic/unitcell_197-ref.yaml
similarity index 100%
rename from test/functional/python/ref/monoclinic/POSCAR-015-2-ref
rename to test/functional/python/ref/cubic/unitcell_197-ref.yaml
diff --git a/test/functional/python/ref/cubic/unitcell_198-ref.yaml b/test/functional/python/ref/cubic/unitcell_198-ref.yaml
new file mode 100644
index 000000000..811e04552
--- /dev/null
+++ b/test/functional/python/ref/cubic/unitcell_198-ref.yaml
@@ -0,0 +1,25 @@
+wyckoffs:
+- "b"
+- "b"
+- "b"
+- "b"
+- "b"
+- "b"
+- "b"
+- "b"
+- "b"
+- "b"
+- "b"
+- "b"
+- "b"
+- "b"
+- "b"
+- "b"
+- "b"
+- "b"
+- "b"
+- "b"
+- "b"
+- "b"
+- "b"
+- "b"
diff --git a/test/functional/python/ref/virtual_structure/POSCAR-104-222-13-ref b/test/functional/python/ref/cubic/unitcell_199-ref.yaml
similarity index 100%
rename from test/functional/python/ref/virtual_structure/POSCAR-104-222-13-ref
rename to test/functional/python/ref/cubic/unitcell_199-ref.yaml
diff --git a/test/functional/python/ref/virtual_structure/POSCAR-115-221-14-ref b/test/functional/python/ref/cubic/unitcell_200-ref.yaml
similarity index 100%
rename from test/functional/python/ref/virtual_structure/POSCAR-115-221-14-ref
rename to test/functional/python/ref/cubic/unitcell_200-ref.yaml
diff --git a/test/functional/python/ref/virtual_structure/POSCAR-201-222-02-ref b/test/functional/python/ref/cubic/unitcell_201-ref.yaml
similarity index 100%
rename from test/functional/python/ref/virtual_structure/POSCAR-201-222-02-ref
rename to test/functional/python/ref/cubic/unitcell_201-ref.yaml
diff --git a/test/functional/python/ref/cubic/unitcell_202-ref.yaml b/test/functional/python/ref/cubic/unitcell_202-ref.yaml
new file mode 100644
index 000000000..a2c5fe412
--- /dev/null
+++ b/test/functional/python/ref/cubic/unitcell_202-ref.yaml
@@ -0,0 +1,193 @@
+wyckoffs:
+- "i"
+- "i"
+- "i"
+- "i"
+- "i"
+- "i"
+- "i"
+- "i"
+- "i"
+- "i"
+- "i"
+- "i"
+- "i"
+- "i"
+- "i"
+- "i"
+- "i"
+- "i"
+- "i"
+- "i"
+- "i"
+- "i"
+- "i"
+- "i"
+- "i"
+- "i"
+- "i"
+- "i"
+- "i"
+- "i"
+- "i"
+- "i"
+- "i"
+- "i"
+- "i"
+- "i"
+- "i"
+- "i"
+- "i"
+- "i"
+- "i"
+- "i"
+- "i"
+- "i"
+- "i"
+- "i"
+- "i"
+- "i"
+- "i"
+- "i"
+- "i"
+- "i"
+- "i"
+- "i"
+- "i"
+- "i"
+- "i"
+- "i"
+- "i"
+- "i"
+- "i"
+- "i"
+- "i"
+- "i"
+- "i"
+- "i"
+- "i"
+- "i"
+- "i"
+- "i"
+- "i"
+- "i"
+- "i"
+- "i"
+- "i"
+- "i"
+- "i"
+- "i"
+- "i"
+- "i"
+- "i"
+- "i"
+- "i"
+- "i"
+- "i"
+- "i"
+- "i"
+- "i"
+- "i"
+- "i"
+- "i"
+- "i"
+- "i"
+- "i"
+- "i"
+- "i"
+- "i"
+- "i"
+- "i"
+- "i"
+- "i"
+- "i"
+- "i"
+- "i"
+- "i"
+- "i"
+- "i"
+- "i"
+- "i"
+- "i"
+- "i"
+- "i"
+- "i"
+- "i"
+- "i"
+- "i"
+- "i"
+- "i"
+- "i"
+- "i"
+- "i"
+- "i"
+- "i"
+- "i"
+- "i"
+- "i"
+- "i"
+- "i"
+- "i"
+- "i"
+- "i"
+- "i"
+- "i"
+- "i"
+- "i"
+- "i"
+- "i"
+- "i"
+- "i"
+- "i"
+- "i"
+- "i"
+- "i"
+- "i"
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new file mode 100644
index 000000000..e0cdc8578
--- /dev/null
+++ b/test/functional/python/ref/cubic/unitcell_203-ref.yaml
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new file mode 100644
index 000000000..9986c84ae
--- /dev/null
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diff --git a/test/functional/python/ref/virtual_structure/POSCAR-102-224-13-ref b/test/functional/python/ref/cubic/unitcell_205-ref.yaml
similarity index 100%
rename from test/functional/python/ref/virtual_structure/POSCAR-102-224-13-ref
rename to test/functional/python/ref/cubic/unitcell_205-ref.yaml
diff --git a/test/functional/python/ref/cubic/unitcell_206-ref.yaml b/test/functional/python/ref/cubic/unitcell_206-ref.yaml
new file mode 100644
index 000000000..d5fca05aa
--- /dev/null
+++ b/test/functional/python/ref/cubic/unitcell_206-ref.yaml
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similarity index 100%
rename from test/functional/python/ref/virtual_structure/POSCAR-126-222-05-ref
rename to test/functional/python/ref/cubic/unitcell_207-ref.yaml
diff --git a/test/functional/python/ref/virtual_structure/POSCAR-208-223-04-ref b/test/functional/python/ref/cubic/unitcell_208-ref.yaml
similarity index 100%
rename from test/functional/python/ref/virtual_structure/POSCAR-208-223-04-ref
rename to test/functional/python/ref/cubic/unitcell_208-ref.yaml
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new file mode 100644
index 000000000..60d731e4d
--- /dev/null
+++ b/test/functional/python/ref/cubic/unitcell_209-ref.yaml
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new file mode 100644
index 000000000..776b5c780
--- /dev/null
+++ b/test/functional/python/ref/cubic/unitcell_210-ref.yaml
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new file mode 100644
index 000000000..463148862
--- /dev/null
+++ b/test/functional/python/ref/cubic/unitcell_211-ref.yaml
@@ -0,0 +1,97 @@
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diff --git a/test/functional/python/ref/virtual_structure/POSCAR-3-221-29-ref b/test/functional/python/ref/cubic/unitcell_212-ref.yaml
similarity index 100%
rename from test/functional/python/ref/virtual_structure/POSCAR-3-221-29-ref
rename to test/functional/python/ref/cubic/unitcell_212-ref.yaml
diff --git a/test/functional/python/ref/virtual_structure/POSCAR-3-222-29-ref b/test/functional/python/ref/cubic/unitcell_213-ref.yaml
similarity index 100%
rename from test/functional/python/ref/virtual_structure/POSCAR-3-222-29-ref
rename to test/functional/python/ref/cubic/unitcell_213-ref.yaml
diff --git a/test/functional/python/ref/cubic/unitcell_214-ref.yaml b/test/functional/python/ref/cubic/unitcell_214-ref.yaml
new file mode 100644
index 000000000..bc438acb9
--- /dev/null
+++ b/test/functional/python/ref/cubic/unitcell_214-ref.yaml
@@ -0,0 +1,97 @@
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diff --git a/test/functional/python/ref/virtual_structure/POSCAR-12-221-19-ref b/test/functional/python/ref/cubic/unitcell_215-ref.yaml
similarity index 100%
rename from test/functional/python/ref/virtual_structure/POSCAR-12-221-19-ref
rename to test/functional/python/ref/cubic/unitcell_215-ref.yaml
diff --git a/test/functional/python/ref/cubic/unitcell_216-ref.yaml b/test/functional/python/ref/cubic/unitcell_216-ref.yaml
new file mode 100644
index 000000000..a2c5fe412
--- /dev/null
+++ b/test/functional/python/ref/cubic/unitcell_216-ref.yaml
@@ -0,0 +1,193 @@
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new file mode 100644
index 000000000..9986c84ae
--- /dev/null
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diff --git a/test/functional/python/ref/virtual_structure/POSCAR-118-222-14-ref b/test/functional/python/ref/cubic/unitcell_218-ref.yaml
similarity index 100%
rename from test/functional/python/ref/virtual_structure/POSCAR-118-222-14-ref
rename to test/functional/python/ref/cubic/unitcell_218-ref.yaml
diff --git a/test/functional/python/ref/cubic/unitcell_219-ref.yaml b/test/functional/python/ref/cubic/unitcell_219-ref.yaml
new file mode 100644
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new file mode 100644
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new file mode 100644
index 000000000..4690bc697
--- /dev/null
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new file mode 100644
index 000000000..bc438acb9
--- /dev/null
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new file mode 100644
index 000000000..ea91809f1
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new file mode 100644
index 000000000..ea91809f1
--- /dev/null
+++ b/test/functional/python/ref/cubic/unitcell_224-ref.yaml
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new file mode 100644
index 000000000..83d3d65af
--- /dev/null
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new file mode 100644
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new file mode 100644
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diff --git a/test/functional/python/ref/cubic/unitcell_228-ref.yaml b/test/functional/python/ref/cubic/unitcell_228-ref.yaml
new file mode 100644
index 000000000..7a85da653
--- /dev/null
+++ b/test/functional/python/ref/cubic/unitcell_228-ref.yaml
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new file mode 100644
index 000000000..29b09460b
--- /dev/null
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+- "l"
+- "l"
+- "l"
+- "l"
+- "l"
+- "l"
+- "l"
+- "l"
+- "l"
+- "l"
+- "l"
+- "l"
+- "l"
+- "l"
+- "l"
+- "l"
+- "l"
+- "l"
+- "l"
+- "l"
+- "l"
+- "l"
+- "l"
+- "l"
+- "l"
+- "l"
+- "l"
+- "l"
+- "l"
+- "l"
+- "l"
+- "l"
+- "l"
+- "l"
+- "l"
+- "l"
+- "l"
+- "l"
+- "l"
+- "l"
+- "l"
+- "l"
+- "l"
+- "l"
+- "l"
+- "l"
+- "l"
+- "l"
+- "l"
+- "l"
+- "l"
+- "l"
+- "l"
+- "l"
+- "l"
+- "l"
+- "l"
+- "l"
+- "l"
+- "l"
+- "l"
+- "l"
+- "l"
+- "l"
+- "l"
+- "l"
+- "l"
+- "l"
+- "l"
+- "l"
+- "l"
+- "l"
+- "l"
+- "l"
+- "l"
+- "l"
+- "l"
+- "l"
+- "l"
+- "l"
+- "l"
+- "l"
+- "l"
+- "l"
+- "l"
+- "l"
+- "l"
+- "l"
+- "l"
+- "l"
+- "l"
+- "l"
+- "l"
+- "l"
+- "l"
+- "l"
+- "l"
+- "l"
+- "l"
+- "l"
+- "l"
+- "l"
+- "l"
+- "l"
+- "l"
+- "l"
+- "l"
+- "l"
+- "l"
+- "l"
+- "l"
+- "l"
+- "l"
+- "l"
+- "l"
+- "l"
+- "l"
+- "l"
+- "l"
+- "l"
+- "l"
+- "l"
+- "l"
+- "l"
+- "l"
+- "l"
+- "l"
+- "l"
+- "l"
+- "l"
+- "l"
+- "l"
+- "l"
+- "l"
+- "l"
+- "l"
+- "l"
diff --git a/test/functional/python/ref/cubic/unitcell_230-ref.yaml b/test/functional/python/ref/cubic/unitcell_230-ref.yaml
new file mode 100644
index 000000000..776b5c780
--- /dev/null
+++ b/test/functional/python/ref/cubic/unitcell_230-ref.yaml
@@ -0,0 +1,193 @@
+wyckoffs:
+- "h"
+- "h"
+- "h"
+- "h"
+- "h"
+- "h"
+- "h"
+- "h"
+- "h"
+- "h"
+- "h"
+- "h"
+- "h"
+- "h"
+- "h"
+- "h"
+- "h"
+- "h"
+- "h"
+- "h"
+- "h"
+- "h"
+- "h"
+- "h"
+- "h"
+- "h"
+- "h"
+- "h"
+- "h"
+- "h"
+- "h"
+- "h"
+- "h"
+- "h"
+- "h"
+- "h"
+- "h"
+- "h"
+- "h"
+- "h"
+- "h"
+- "h"
+- "h"
+- "h"
+- "h"
+- "h"
+- "h"
+- "h"
+- "h"
+- "h"
+- "h"
+- "h"
+- "h"
+- "h"
+- "h"
+- "h"
+- "h"
+- "h"
+- "h"
+- "h"
+- "h"
+- "h"
+- "h"
+- "h"
+- "h"
+- "h"
+- "h"
+- "h"
+- "h"
+- "h"
+- "h"
+- "h"
+- "h"
+- "h"
+- "h"
+- "h"
+- "h"
+- "h"
+- "h"
+- "h"
+- "h"
+- "h"
+- "h"
+- "h"
+- "h"
+- "h"
+- "h"
+- "h"
+- "h"
+- "h"
+- "h"
+- "h"
+- "h"
+- "h"
+- "h"
+- "h"
+- "h"
+- "h"
+- "h"
+- "h"
+- "h"
+- "h"
+- "h"
+- "h"
+- "h"
+- "h"
+- "h"
+- "h"
+- "h"
+- "h"
+- "h"
+- "h"
+- "h"
+- "h"
+- "h"
+- "h"
+- "h"
+- "h"
+- "h"
+- "h"
+- "h"
+- "h"
+- "h"
+- "h"
+- "h"
+- "h"
+- "h"
+- "h"
+- "h"
+- "h"
+- "h"
+- "h"
+- "h"
+- "h"
+- "h"
+- "h"
+- "h"
+- "h"
+- "h"
+- "h"
+- "h"
+- "h"
+- "h"
+- "h"
+- "h"
+- "h"
+- "h"
+- "h"
+- "h"
+- "h"
+- "h"
+- "h"
+- "h"
+- "h"
+- "h"
+- "h"
+- "h"
+- "h"
+- "h"
+- "h"
+- "h"
+- "h"
+- "h"
+- "h"
+- "h"
+- "h"
+- "h"
+- "h"
+- "h"
+- "h"
+- "h"
+- "h"
+- "h"
+- "h"
+- "h"
+- "h"
+- "h"
+- "h"
+- "h"
+- "h"
+- "h"
+- "h"
+- "h"
+- "h"
+- "h"
+- "h"
+- "h"
+- "h"
+- "h"
+- "h"
+- "h"
+- "h"
diff --git a/test/functional/python/ref/distorted/POSCAR-11-ref b/test/functional/python/ref/distorted/POSCAR-11-ref
deleted file mode 100644
index 8d653617a..000000000
--- a/test/functional/python/ref/distorted/POSCAR-11-ref
+++ /dev/null
@@ -1,15 +0,0 @@
-wyckoffs:
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "f"
-- "e"
-- "e"
-- "f"
-- "f"
-- "e"
-- "e"
-- "f"
diff --git a/test/functional/python/ref/distorted/POSCAR-161-1-ref b/test/functional/python/ref/distorted/POSCAR-161-1-ref
deleted file mode 100644
index 810d1983d..000000000
--- a/test/functional/python/ref/distorted/POSCAR-161-1-ref
+++ /dev/null
@@ -1,21 +0,0 @@
-wyckoffs:
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
diff --git a/test/functional/python/ref/distorted/POSCAR-161-2-ref b/test/functional/python/ref/distorted/POSCAR-161-2-ref
deleted file mode 100644
index 810d1983d..000000000
--- a/test/functional/python/ref/distorted/POSCAR-161-2-ref
+++ /dev/null
@@ -1,21 +0,0 @@
-wyckoffs:
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
diff --git a/test/functional/python/ref/distorted/POSCAR-36-ref b/test/functional/python/ref/distorted/POSCAR-36-ref
deleted file mode 100644
index 7ef8f2dd3..000000000
--- a/test/functional/python/ref/distorted/POSCAR-36-ref
+++ /dev/null
@@ -1,21 +0,0 @@
-wyckoffs:
-- "a"
-- "a"
-- "b"
-- "b"
-- "a"
-- "b"
-- "a"
-- "b"
-- "a"
-- "b"
-- "a"
-- "a"
-- "a"
-- "a"
-- "b"
-- "b"
-- "b"
-- "a"
-- "a"
-- "a"
diff --git a/test/functional/python/ref/distorted/POSCAR-5-ref b/test/functional/python/ref/distorted/POSCAR-5-ref
deleted file mode 100644
index 0dbbc19b0..000000000
--- a/test/functional/python/ref/distorted/POSCAR-5-ref
+++ /dev/null
@@ -1,21 +0,0 @@
-wyckoffs:
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
diff --git a/test/functional/python/ref/distorted/POSCAR-6-ref b/test/functional/python/ref/distorted/POSCAR-6-ref
deleted file mode 100644
index 1af4389af..000000000
--- a/test/functional/python/ref/distorted/POSCAR-6-ref
+++ /dev/null
@@ -1,21 +0,0 @@
-wyckoffs:
-- "a"
-- "a"
-- "b"
-- "a"
-- "b"
-- "a"
-- "a"
-- "b"
-- "b"
-- "a"
-- "b"
-- "a"
-- "a"
-- "a"
-- "b"
-- "b"
-- "b"
-- "a"
-- "a"
-- "b"
diff --git a/test/functional/python/ref/distorted/POSCAR-7-1-ref b/test/functional/python/ref/distorted/POSCAR-7-1-ref
deleted file mode 100644
index a5a9be624..000000000
--- a/test/functional/python/ref/distorted/POSCAR-7-1-ref
+++ /dev/null
@@ -1,21 +0,0 @@
-wyckoffs:
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
diff --git a/test/functional/python/ref/distorted/POSCAR-7-2-ref b/test/functional/python/ref/distorted/POSCAR-7-2-ref
deleted file mode 100644
index a5a9be624..000000000
--- a/test/functional/python/ref/distorted/POSCAR-7-2-ref
+++ /dev/null
@@ -1,21 +0,0 @@
-wyckoffs:
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
diff --git a/test/functional/python/ref/distorted/POSCAR-8-ref b/test/functional/python/ref/distorted/POSCAR-8-ref
deleted file mode 100644
index a5a9be624..000000000
--- a/test/functional/python/ref/distorted/POSCAR-8-ref
+++ /dev/null
@@ -1,21 +0,0 @@
-wyckoffs:
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
diff --git a/test/functional/python/ref/hexagonal/POSCAR-168-ref b/test/functional/python/ref/hexagonal/POSCAR-168-ref
deleted file mode 100644
index ac31b556c..000000000
--- a/test/functional/python/ref/hexagonal/POSCAR-168-ref
+++ /dev/null
@@ -1,58 +0,0 @@
-wyckoffs:
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "c"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "c"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "c"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
diff --git a/test/functional/python/ref/hexagonal/POSCAR-169-2-ref b/test/functional/python/ref/hexagonal/POSCAR-169-2-ref
deleted file mode 100644
index 57def97b1..000000000
--- a/test/functional/python/ref/hexagonal/POSCAR-169-2-ref
+++ /dev/null
@@ -1,85 +0,0 @@
-wyckoffs:
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
diff --git a/test/functional/python/ref/hexagonal/POSCAR-169-ref b/test/functional/python/ref/hexagonal/POSCAR-169-ref
deleted file mode 100644
index 9116fa3d3..000000000
--- a/test/functional/python/ref/hexagonal/POSCAR-169-ref
+++ /dev/null
@@ -1,31 +0,0 @@
-wyckoffs:
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
diff --git a/test/functional/python/ref/hexagonal/POSCAR-170-2-ref b/test/functional/python/ref/hexagonal/POSCAR-170-2-ref
deleted file mode 100644
index cdb02fb18..000000000
--- a/test/functional/python/ref/hexagonal/POSCAR-170-2-ref
+++ /dev/null
@@ -1,139 +0,0 @@
-wyckoffs:
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
diff --git a/test/functional/python/ref/hexagonal/POSCAR-170-ref b/test/functional/python/ref/hexagonal/POSCAR-170-ref
deleted file mode 100644
index 9116fa3d3..000000000
--- a/test/functional/python/ref/hexagonal/POSCAR-170-ref
+++ /dev/null
@@ -1,31 +0,0 @@
-wyckoffs:
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
diff --git a/test/functional/python/ref/hexagonal/POSCAR-171-2-ref b/test/functional/python/ref/hexagonal/POSCAR-171-2-ref
deleted file mode 100644
index 91da2ea23..000000000
--- a/test/functional/python/ref/hexagonal/POSCAR-171-2-ref
+++ /dev/null
@@ -1,40 +0,0 @@
-wyckoffs:
-- "a"
-- "a"
-- "a"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
diff --git a/test/functional/python/ref/hexagonal/POSCAR-171-ref b/test/functional/python/ref/hexagonal/POSCAR-171-ref
deleted file mode 100644
index 7b21e44fc..000000000
--- a/test/functional/python/ref/hexagonal/POSCAR-171-ref
+++ /dev/null
@@ -1,73 +0,0 @@
-wyckoffs:
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
diff --git a/test/functional/python/ref/hexagonal/POSCAR-172-ref b/test/functional/python/ref/hexagonal/POSCAR-172-ref
deleted file mode 100644
index 91da2ea23..000000000
--- a/test/functional/python/ref/hexagonal/POSCAR-172-ref
+++ /dev/null
@@ -1,40 +0,0 @@
-wyckoffs:
-- "a"
-- "a"
-- "a"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
diff --git a/test/functional/python/ref/hexagonal/POSCAR-173-2-ref b/test/functional/python/ref/hexagonal/POSCAR-173-2-ref
deleted file mode 100644
index a50c1123f..000000000
--- a/test/functional/python/ref/hexagonal/POSCAR-173-2-ref
+++ /dev/null
@@ -1,27 +0,0 @@
-wyckoffs:
-- "b"
-- "b"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
diff --git a/test/functional/python/ref/hexagonal/POSCAR-173-ref b/test/functional/python/ref/hexagonal/POSCAR-173-ref
deleted file mode 100644
index 7bb5cebe4..000000000
--- a/test/functional/python/ref/hexagonal/POSCAR-173-ref
+++ /dev/null
@@ -1,9 +0,0 @@
-wyckoffs:
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "b"
-- "b"
diff --git a/test/functional/python/ref/hexagonal/POSCAR-174-2-ref b/test/functional/python/ref/hexagonal/POSCAR-174-2-ref
deleted file mode 100644
index 37034588b..000000000
--- a/test/functional/python/ref/hexagonal/POSCAR-174-2-ref
+++ /dev/null
@@ -1,109 +0,0 @@
-wyckoffs:
-- "j"
-- "l"
-- "j"
-- "l"
-- "j"
-- "l"
-- "k"
-- "l"
-- "k"
-- "l"
-- "k"
-- "l"
-- "g"
-- "h"
-- "i"
-- "l"
-- "l"
-- "j"
-- "l"
-- "j"
-- "l"
-- "j"
-- "l"
-- "k"
-- "l"
-- "k"
-- "l"
-- "k"
-- "l"
-- "g"
-- "h"
-- "i"
-- "l"
-- "l"
-- "j"
-- "l"
-- "j"
-- "l"
-- "j"
-- "l"
-- "k"
-- "l"
-- "k"
-- "l"
-- "k"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "j"
-- "j"
-- "j"
-- "k"
-- "k"
-- "k"
-- "j"
-- "j"
-- "j"
-- "k"
-- "k"
-- "k"
-- "j"
-- "j"
-- "j"
-- "k"
-- "k"
-- "k"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
diff --git a/test/functional/python/ref/hexagonal/POSCAR-174-ref b/test/functional/python/ref/hexagonal/POSCAR-174-ref
deleted file mode 100644
index cc74ae877..000000000
--- a/test/functional/python/ref/hexagonal/POSCAR-174-ref
+++ /dev/null
@@ -1,22 +0,0 @@
-wyckoffs:
-- "b"
-- "k"
-- "j"
-- "k"
-- "j"
-- "k"
-- "j"
-- "e"
-- "d"
-- "j"
-- "k"
-- "k"
-- "j"
-- "j"
-- "k"
-- "k"
-- "j"
-- "j"
-- "k"
-- "k"
-- "j"
diff --git a/test/functional/python/ref/hexagonal/POSCAR-175-2-ref b/test/functional/python/ref/hexagonal/POSCAR-175-2-ref
deleted file mode 100644
index 36c81bff4..000000000
--- a/test/functional/python/ref/hexagonal/POSCAR-175-2-ref
+++ /dev/null
@@ -1,23 +0,0 @@
-wyckoffs:
-- "a"
-- "b"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
diff --git a/test/functional/python/ref/hexagonal/POSCAR-175-ref b/test/functional/python/ref/hexagonal/POSCAR-175-ref
deleted file mode 100644
index 352c19ef1..000000000
--- a/test/functional/python/ref/hexagonal/POSCAR-175-ref
+++ /dev/null
@@ -1,69 +0,0 @@
-wyckoffs:
-- "c"
-- "h"
-- "j"
-- "k"
-- "l"
-- "l"
-- "l"
-- "c"
-- "h"
-- "j"
-- "k"
-- "l"
-- "l"
-- "l"
-- "h"
-- "j"
-- "k"
-- "l"
-- "l"
-- "l"
-- "h"
-- "j"
-- "k"
-- "l"
-- "l"
-- "l"
-- "j"
-- "k"
-- "l"
-- "l"
-- "l"
-- "j"
-- "k"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "e"
-- "j"
-- "k"
-- "j"
-- "k"
-- "j"
-- "k"
-- "e"
-- "j"
-- "k"
-- "j"
-- "k"
-- "j"
-- "k"
diff --git a/test/functional/python/ref/hexagonal/POSCAR-176-2-ref b/test/functional/python/ref/hexagonal/POSCAR-176-2-ref
deleted file mode 100644
index faf4e9272..000000000
--- a/test/functional/python/ref/hexagonal/POSCAR-176-2-ref
+++ /dev/null
@@ -1,49 +0,0 @@
-wyckoffs:
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "i"
-- "h"
-- "h"
-- "i"
-- "h"
-- "h"
-- "i"
-- "h"
-- "h"
-- "i"
-- "h"
-- "h"
-- "i"
-- "h"
-- "h"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
diff --git a/test/functional/python/ref/hexagonal/POSCAR-176-ref b/test/functional/python/ref/hexagonal/POSCAR-176-ref
deleted file mode 100644
index d86e78904..000000000
--- a/test/functional/python/ref/hexagonal/POSCAR-176-ref
+++ /dev/null
@@ -1,9 +0,0 @@
-wyckoffs:
-- "c"
-- "c"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
diff --git a/test/functional/python/ref/hexagonal/POSCAR-177-ref b/test/functional/python/ref/hexagonal/POSCAR-177-ref
deleted file mode 100644
index dffdf4190..000000000
--- a/test/functional/python/ref/hexagonal/POSCAR-177-ref
+++ /dev/null
@@ -1,62 +0,0 @@
-wyckoffs:
-- "a"
-- "n"
-- "n"
-- "n"
-- "n"
-- "n"
-- "n"
-- "n"
-- "n"
-- "n"
-- "n"
-- "n"
-- "n"
-- "n"
-- "n"
-- "n"
-- "n"
-- "n"
-- "n"
-- "n"
-- "n"
-- "n"
-- "n"
-- "n"
-- "n"
-- "n"
-- "n"
-- "n"
-- "n"
-- "n"
-- "n"
-- "n"
-- "n"
-- "n"
-- "n"
-- "n"
-- "n"
-- "n"
-- "n"
-- "n"
-- "n"
-- "n"
-- "n"
-- "n"
-- "n"
-- "n"
-- "n"
-- "n"
-- "n"
-- "n"
-- "n"
-- "n"
-- "n"
-- "n"
-- "n"
-- "n"
-- "n"
-- "n"
-- "n"
-- "n"
-- "n"
diff --git a/test/functional/python/ref/hexagonal/POSCAR-179-2-ref b/test/functional/python/ref/hexagonal/POSCAR-179-2-ref
deleted file mode 100644
index 45d3ea3f9..000000000
--- a/test/functional/python/ref/hexagonal/POSCAR-179-2-ref
+++ /dev/null
@@ -1,91 +0,0 @@
-wyckoffs:
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
diff --git a/test/functional/python/ref/hexagonal/POSCAR-179-ref b/test/functional/python/ref/hexagonal/POSCAR-179-ref
deleted file mode 100644
index ea8c4c261..000000000
--- a/test/functional/python/ref/hexagonal/POSCAR-179-ref
+++ /dev/null
@@ -1,19 +0,0 @@
-wyckoffs:
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "a"
-- "b"
-- "a"
-- "b"
-- "a"
-- "b"
-- "a"
-- "b"
-- "a"
-- "b"
-- "a"
diff --git a/test/functional/python/ref/hexagonal/POSCAR-180-2-ref b/test/functional/python/ref/hexagonal/POSCAR-180-2-ref
deleted file mode 100644
index 635097a72..000000000
--- a/test/functional/python/ref/hexagonal/POSCAR-180-2-ref
+++ /dev/null
@@ -1,10 +0,0 @@
-wyckoffs:
-- "c"
-- "c"
-- "c"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
diff --git a/test/functional/python/ref/hexagonal/POSCAR-180-ref b/test/functional/python/ref/hexagonal/POSCAR-180-ref
deleted file mode 100644
index 45ee8589a..000000000
--- a/test/functional/python/ref/hexagonal/POSCAR-180-ref
+++ /dev/null
@@ -1,10 +0,0 @@
-wyckoffs:
-- "d"
-- "d"
-- "d"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
diff --git a/test/functional/python/ref/hexagonal/POSCAR-181-2-ref b/test/functional/python/ref/hexagonal/POSCAR-181-2-ref
deleted file mode 100644
index 323d39472..000000000
--- a/test/functional/python/ref/hexagonal/POSCAR-181-2-ref
+++ /dev/null
@@ -1,85 +0,0 @@
-wyckoffs:
-- "g"
-- "i"
-- "g"
-- "i"
-- "g"
-- "i"
-- "g"
-- "i"
-- "g"
-- "i"
-- "g"
-- "i"
-- "h"
-- "j"
-- "h"
-- "j"
-- "h"
-- "j"
-- "h"
-- "j"
-- "h"
-- "j"
-- "h"
-- "j"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "b"
-- "c"
-- "f"
-- "b"
-- "c"
-- "f"
-- "b"
-- "c"
-- "f"
-- "f"
-- "f"
-- "f"
diff --git a/test/functional/python/ref/hexagonal/POSCAR-181-ref b/test/functional/python/ref/hexagonal/POSCAR-181-ref
deleted file mode 100644
index 58fd64887..000000000
--- a/test/functional/python/ref/hexagonal/POSCAR-181-ref
+++ /dev/null
@@ -1,10 +0,0 @@
-wyckoffs:
-- "c"
-- "c"
-- "c"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
diff --git a/test/functional/python/ref/hexagonal/POSCAR-182-2-ref b/test/functional/python/ref/hexagonal/POSCAR-182-2-ref
deleted file mode 100644
index 05f307f33..000000000
--- a/test/functional/python/ref/hexagonal/POSCAR-182-2-ref
+++ /dev/null
@@ -1,15 +0,0 @@
-wyckoffs:
-- "b"
-- "b"
-- "f"
-- "f"
-- "f"
-- "f"
-- "c"
-- "g"
-- "c"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
diff --git a/test/functional/python/ref/hexagonal/POSCAR-182-ref b/test/functional/python/ref/hexagonal/POSCAR-182-ref
deleted file mode 100644
index fed09210b..000000000
--- a/test/functional/python/ref/hexagonal/POSCAR-182-ref
+++ /dev/null
@@ -1,21 +0,0 @@
-wyckoffs:
-- "f"
-- "f"
-- "f"
-- "f"
-- "b"
-- "c"
-- "b"
-- "c"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
diff --git a/test/functional/python/ref/hexagonal/POSCAR-183-2-ref b/test/functional/python/ref/hexagonal/POSCAR-183-2-ref
deleted file mode 100644
index f18794976..000000000
--- a/test/functional/python/ref/hexagonal/POSCAR-183-2-ref
+++ /dev/null
@@ -1,4 +0,0 @@
-wyckoffs:
-- "a"
-- "a"
-- "a"
diff --git a/test/functional/python/ref/hexagonal/POSCAR-183-ref b/test/functional/python/ref/hexagonal/POSCAR-183-ref
deleted file mode 100644
index c0c41bf42..000000000
--- a/test/functional/python/ref/hexagonal/POSCAR-183-ref
+++ /dev/null
@@ -1,137 +0,0 @@
-wyckoffs:
-- "a"
-- "d"
-- "e"
-- "d"
-- "d"
-- "e"
-- "e"
-- "f"
-- "b"
-- "c"
-- "e"
-- "e"
-- "e"
-- "f"
-- "d"
-- "e"
-- "d"
-- "d"
-- "e"
-- "e"
-- "f"
-- "b"
-- "c"
-- "e"
-- "e"
-- "e"
-- "f"
-- "d"
-- "e"
-- "d"
-- "d"
-- "e"
-- "e"
-- "f"
-- "c"
-- "e"
-- "e"
-- "e"
-- "f"
-- "d"
-- "e"
-- "d"
-- "d"
-- "e"
-- "e"
-- "f"
-- "e"
-- "e"
-- "e"
-- "f"
-- "d"
-- "e"
-- "d"
-- "d"
-- "e"
-- "e"
-- "f"
-- "e"
-- "e"
-- "e"
-- "f"
-- "d"
-- "e"
-- "d"
-- "d"
-- "e"
-- "e"
-- "f"
-- "e"
-- "e"
-- "e"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "a"
-- "b"
-- "e"
-- "e"
-- "e"
-- "d"
-- "a"
-- "e"
-- "e"
-- "d"
-- "d"
-- "b"
-- "e"
-- "e"
-- "e"
-- "d"
-- "e"
-- "e"
-- "d"
-- "d"
-- "e"
-- "e"
-- "e"
-- "d"
-- "e"
-- "e"
-- "d"
-- "d"
-- "e"
-- "e"
-- "e"
-- "d"
-- "e"
-- "e"
-- "d"
-- "d"
-- "e"
-- "e"
-- "e"
-- "d"
-- "e"
-- "e"
-- "d"
-- "d"
-- "e"
-- "e"
-- "e"
-- "d"
-- "e"
-- "e"
-- "d"
-- "d"
diff --git a/test/functional/python/ref/hexagonal/POSCAR-184-2-ref b/test/functional/python/ref/hexagonal/POSCAR-184-2-ref
deleted file mode 100644
index fb5e4e6c0..000000000
--- a/test/functional/python/ref/hexagonal/POSCAR-184-2-ref
+++ /dev/null
@@ -1,79 +0,0 @@
-wyckoffs:
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
diff --git a/test/functional/python/ref/hexagonal/POSCAR-184-ref b/test/functional/python/ref/hexagonal/POSCAR-184-ref
deleted file mode 100644
index 258f58822..000000000
--- a/test/functional/python/ref/hexagonal/POSCAR-184-ref
+++ /dev/null
@@ -1,73 +0,0 @@
-wyckoffs:
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
diff --git a/test/functional/python/ref/hexagonal/POSCAR-185-2-ref b/test/functional/python/ref/hexagonal/POSCAR-185-2-ref
deleted file mode 100644
index 484fec69a..000000000
--- a/test/functional/python/ref/hexagonal/POSCAR-185-2-ref
+++ /dev/null
@@ -1,31 +0,0 @@
-wyckoffs:
-- "a"
-- "b"
-- "a"
-- "b"
-- "b"
-- "b"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "a"
-- "b"
-- "c"
-- "c"
-- "a"
-- "b"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "b"
-- "b"
diff --git a/test/functional/python/ref/hexagonal/POSCAR-185-ref b/test/functional/python/ref/hexagonal/POSCAR-185-ref
deleted file mode 100644
index 227eeb9f8..000000000
--- a/test/functional/python/ref/hexagonal/POSCAR-185-ref
+++ /dev/null
@@ -1,67 +0,0 @@
-wyckoffs:
-- "b"
-- "c"
-- "c"
-- "b"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "b"
-- "b"
-- "a"
-- "c"
-- "a"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "d"
-- "d"
-- "c"
-- "c"
-- "c"
-- "d"
-- "d"
-- "c"
-- "c"
-- "c"
-- "d"
-- "d"
-- "c"
-- "c"
-- "c"
-- "d"
-- "d"
-- "c"
-- "c"
-- "c"
-- "d"
-- "d"
-- "c"
-- "c"
-- "c"
-- "d"
-- "d"
-- "c"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
diff --git a/test/functional/python/ref/hexagonal/POSCAR-186-2-ref b/test/functional/python/ref/hexagonal/POSCAR-186-2-ref
deleted file mode 100644
index c83124b12..000000000
--- a/test/functional/python/ref/hexagonal/POSCAR-186-2-ref
+++ /dev/null
@@ -1,57 +0,0 @@
-wyckoffs:
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "d"
-- "b"
-- "b"
-- "c"
-- "c"
-- "c"
-- "c"
-- "d"
-- "b"
-- "b"
-- "c"
-- "c"
-- "c"
-- "c"
-- "d"
-- "c"
-- "c"
-- "c"
-- "c"
-- "d"
-- "c"
-- "c"
-- "c"
-- "c"
-- "d"
-- "c"
-- "c"
-- "c"
-- "c"
-- "d"
-- "c"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "a"
-- "b"
-- "a"
-- "b"
diff --git a/test/functional/python/ref/hexagonal/POSCAR-186-ref b/test/functional/python/ref/hexagonal/POSCAR-186-ref
deleted file mode 100644
index 1e4f196f9..000000000
--- a/test/functional/python/ref/hexagonal/POSCAR-186-ref
+++ /dev/null
@@ -1,23 +0,0 @@
-wyckoffs:
-- "b"
-- "b"
-- "b"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "b"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
diff --git a/test/functional/python/ref/hexagonal/POSCAR-187-2-ref b/test/functional/python/ref/hexagonal/POSCAR-187-2-ref
deleted file mode 100644
index 558e6dddf..000000000
--- a/test/functional/python/ref/hexagonal/POSCAR-187-2-ref
+++ /dev/null
@@ -1,15 +0,0 @@
-wyckoffs:
-- "a"
-- "b"
-- "h"
-- "i"
-- "h"
-- "i"
-- "c"
-- "f"
-- "n"
-- "n"
-- "n"
-- "n"
-- "n"
-- "n"
diff --git a/test/functional/python/ref/hexagonal/POSCAR-187-ref b/test/functional/python/ref/hexagonal/POSCAR-187-ref
deleted file mode 100644
index 604829626..000000000
--- a/test/functional/python/ref/hexagonal/POSCAR-187-ref
+++ /dev/null
@@ -1,3 +0,0 @@
-wyckoffs:
-- "a"
-- "f"
diff --git a/test/functional/python/ref/hexagonal/POSCAR-188-2-ref b/test/functional/python/ref/hexagonal/POSCAR-188-2-ref
deleted file mode 100644
index 1d8deb140..000000000
--- a/test/functional/python/ref/hexagonal/POSCAR-188-2-ref
+++ /dev/null
@@ -1,57 +0,0 @@
-wyckoffs:
-- "l"
-- "k"
-- "l"
-- "k"
-- "l"
-- "k"
-- "l"
-- "l"
-- "l"
-- "l"
-- "k"
-- "l"
-- "k"
-- "l"
-- "k"
-- "l"
-- "l"
-- "l"
-- "a"
-- "g"
-- "a"
-- "g"
-- "g"
-- "g"
-- "l"
-- "k"
-- "c"
-- "h"
-- "i"
-- "i"
-- "l"
-- "k"
-- "c"
-- "h"
-- "i"
-- "i"
-- "l"
-- "k"
-- "l"
-- "l"
-- "l"
-- "l"
-- "k"
-- "h"
-- "i"
-- "i"
-- "l"
-- "k"
-- "l"
-- "k"
-- "l"
-- "h"
-- "i"
-- "i"
-- "l"
-- "l"
diff --git a/test/functional/python/ref/hexagonal/POSCAR-188-ref b/test/functional/python/ref/hexagonal/POSCAR-188-ref
deleted file mode 100644
index bcccdadf7..000000000
--- a/test/functional/python/ref/hexagonal/POSCAR-188-ref
+++ /dev/null
@@ -1,9 +0,0 @@
-wyckoffs:
-- "a"
-- "a"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
diff --git a/test/functional/python/ref/hexagonal/POSCAR-189-2-ref b/test/functional/python/ref/hexagonal/POSCAR-189-2-ref
deleted file mode 100644
index 1a9bab64d..000000000
--- a/test/functional/python/ref/hexagonal/POSCAR-189-2-ref
+++ /dev/null
@@ -1,19 +0,0 @@
-wyckoffs:
-- "g"
-- "g"
-- "g"
-- "f"
-- "f"
-- "f"
-- "f"
-- "g"
-- "j"
-- "f"
-- "g"
-- "j"
-- "f"
-- "g"
-- "j"
-- "j"
-- "j"
-- "j"
diff --git a/test/functional/python/ref/hexagonal/POSCAR-189-ref b/test/functional/python/ref/hexagonal/POSCAR-189-ref
deleted file mode 100644
index 753ef61a0..000000000
--- a/test/functional/python/ref/hexagonal/POSCAR-189-ref
+++ /dev/null
@@ -1,13 +0,0 @@
-wyckoffs:
-- "f"
-- "g"
-- "f"
-- "g"
-- "f"
-- "g"
-- "e"
-- "h"
-- "e"
-- "h"
-- "h"
-- "h"
diff --git a/test/functional/python/ref/hexagonal/POSCAR-190-2-ref b/test/functional/python/ref/hexagonal/POSCAR-190-2-ref
deleted file mode 100644
index a38ef1d6a..000000000
--- a/test/functional/python/ref/hexagonal/POSCAR-190-2-ref
+++ /dev/null
@@ -1,37 +0,0 @@
-wyckoffs:
-- "g"
-- "h"
-- "g"
-- "h"
-- "g"
-- "h"
-- "g"
-- "g"
-- "g"
-- "h"
-- "h"
-- "h"
-- "e"
-- "e"
-- "e"
-- "e"
-- "g"
-- "h"
-- "f"
-- "f"
-- "g"
-- "h"
-- "f"
-- "f"
-- "g"
-- "h"
-- "g"
-- "g"
-- "g"
-- "h"
-- "f"
-- "f"
-- "h"
-- "h"
-- "f"
-- "f"
diff --git a/test/functional/python/ref/hexagonal/POSCAR-190-ref b/test/functional/python/ref/hexagonal/POSCAR-190-ref
deleted file mode 100644
index 4cf8cb0cd..000000000
--- a/test/functional/python/ref/hexagonal/POSCAR-190-ref
+++ /dev/null
@@ -1,17 +0,0 @@
-wyckoffs:
-- "c"
-- "c"
-- "f"
-- "a"
-- "f"
-- "a"
-- "f"
-- "f"
-- "d"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "d"
diff --git a/test/functional/python/ref/hexagonal/POSCAR-191-2-ref b/test/functional/python/ref/hexagonal/POSCAR-191-2-ref
deleted file mode 100644
index 6467befe7..000000000
--- a/test/functional/python/ref/hexagonal/POSCAR-191-2-ref
+++ /dev/null
@@ -1,34 +0,0 @@
-wyckoffs:
-- "f"
-- "m"
-- "m"
-- "f"
-- "m"
-- "m"
-- "f"
-- "m"
-- "m"
-- "b"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "g"
-- "n"
-- "n"
-- "g"
-- "n"
-- "n"
-- "g"
-- "n"
-- "n"
-- "n"
-- "n"
-- "n"
-- "n"
-- "n"
-- "n"
-- "c"
-- "c"
diff --git a/test/functional/python/ref/hexagonal/POSCAR-191-ref b/test/functional/python/ref/hexagonal/POSCAR-191-ref
deleted file mode 100644
index ee6b33baf..000000000
--- a/test/functional/python/ref/hexagonal/POSCAR-191-ref
+++ /dev/null
@@ -1,4 +0,0 @@
-wyckoffs:
-- "a"
-- "d"
-- "d"
diff --git a/test/functional/python/ref/hexagonal/POSCAR-192-2-ref b/test/functional/python/ref/hexagonal/POSCAR-192-2-ref
deleted file mode 100644
index 18f854029..000000000
--- a/test/functional/python/ref/hexagonal/POSCAR-192-2-ref
+++ /dev/null
@@ -1,59 +0,0 @@
-wyckoffs:
-- "c"
-- "c"
-- "c"
-- "c"
-- "f"
-- "l"
-- "f"
-- "l"
-- "f"
-- "l"
-- "f"
-- "l"
-- "f"
-- "l"
-- "f"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "m"
-- "l"
-- "m"
-- "l"
-- "m"
-- "l"
-- "m"
-- "l"
-- "m"
-- "l"
-- "m"
-- "l"
-- "m"
-- "m"
-- "m"
-- "m"
-- "m"
-- "m"
-- "m"
-- "l"
-- "m"
-- "l"
-- "m"
-- "l"
-- "m"
-- "l"
-- "m"
-- "l"
-- "m"
-- "l"
-- "m"
-- "m"
-- "m"
-- "m"
-- "m"
-- "m"
diff --git a/test/functional/python/ref/hexagonal/POSCAR-192-ref b/test/functional/python/ref/hexagonal/POSCAR-192-ref
deleted file mode 100644
index ba4a678cf..000000000
--- a/test/functional/python/ref/hexagonal/POSCAR-192-ref
+++ /dev/null
@@ -1,101 +0,0 @@
-wyckoffs:
-- "a"
-- "a"
-- "d"
-- "l"
-- "m"
-- "m"
-- "d"
-- "l"
-- "m"
-- "m"
-- "l"
-- "m"
-- "m"
-- "l"
-- "m"
-- "m"
-- "l"
-- "m"
-- "m"
-- "l"
-- "m"
-- "m"
-- "m"
-- "m"
-- "m"
-- "m"
-- "m"
-- "m"
-- "m"
-- "m"
-- "m"
-- "m"
-- "m"
-- "m"
-- "d"
-- "l"
-- "m"
-- "m"
-- "l"
-- "m"
-- "m"
-- "l"
-- "m"
-- "m"
-- "l"
-- "m"
-- "m"
-- "l"
-- "m"
-- "m"
-- "d"
-- "l"
-- "m"
-- "m"
-- "m"
-- "m"
-- "m"
-- "m"
-- "m"
-- "m"
-- "m"
-- "m"
-- "m"
-- "m"
-- "m"
-- "m"
-- "c"
-- "f"
-- "c"
-- "f"
-- "c"
-- "f"
-- "f"
-- "f"
-- "f"
-- "c"
-- "m"
-- "m"
-- "m"
-- "m"
-- "m"
-- "m"
-- "m"
-- "m"
-- "m"
-- "m"
-- "m"
-- "m"
-- "m"
-- "m"
-- "m"
-- "m"
-- "m"
-- "m"
-- "m"
-- "m"
-- "m"
-- "m"
-- "m"
-- "m"
diff --git a/test/functional/python/ref/hexagonal/POSCAR-193-2-ref b/test/functional/python/ref/hexagonal/POSCAR-193-2-ref
deleted file mode 100644
index 86dc532c6..000000000
--- a/test/functional/python/ref/hexagonal/POSCAR-193-2-ref
+++ /dev/null
@@ -1,41 +0,0 @@
-wyckoffs:
-- "c"
-- "d"
-- "k"
-- "c"
-- "d"
-- "k"
-- "d"
-- "k"
-- "d"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "c"
-- "c"
-- "k"
-- "a"
-- "k"
-- "a"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
diff --git a/test/functional/python/ref/hexagonal/POSCAR-193-ref b/test/functional/python/ref/hexagonal/POSCAR-193-ref
deleted file mode 100644
index b5af0ac36..000000000
--- a/test/functional/python/ref/hexagonal/POSCAR-193-ref
+++ /dev/null
@@ -1,17 +0,0 @@
-wyckoffs:
-- "d"
-- "g"
-- "d"
-- "g"
-- "d"
-- "g"
-- "d"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
diff --git a/test/functional/python/ref/hexagonal/POSCAR-194-2-ref b/test/functional/python/ref/hexagonal/POSCAR-194-2-ref
deleted file mode 100644
index b2eb63bc0..000000000
--- a/test/functional/python/ref/hexagonal/POSCAR-194-2-ref
+++ /dev/null
@@ -1,25 +0,0 @@
-wyckoffs:
-- "f"
-- "f"
-- "f"
-- "f"
-- "b"
-- "f"
-- "b"
-- "f"
-- "f"
-- "f"
-- "e"
-- "f"
-- "f"
-- "c"
-- "e"
-- "f"
-- "f"
-- "c"
-- "e"
-- "f"
-- "f"
-- "e"
-- "f"
-- "f"
diff --git a/test/functional/python/ref/hexagonal/unitcell_168-ref.yaml b/test/functional/python/ref/hexagonal/unitcell_168-ref.yaml
new file mode 100644
index 000000000..6aa36404d
--- /dev/null
+++ b/test/functional/python/ref/hexagonal/unitcell_168-ref.yaml
@@ -0,0 +1,13 @@
+wyckoffs:
+- "d"
+- "d"
+- "d"
+- "d"
+- "d"
+- "d"
+- "d"
+- "d"
+- "d"
+- "d"
+- "d"
+- "d"
diff --git a/test/functional/python/ref/orthorhombic/POSCAR-019-ref b/test/functional/python/ref/hexagonal/unitcell_169-ref.yaml
similarity index 100%
rename from test/functional/python/ref/orthorhombic/POSCAR-019-ref
rename to test/functional/python/ref/hexagonal/unitcell_169-ref.yaml
diff --git a/test/functional/python/ref/orthorhombic/POSCAR-033-ref b/test/functional/python/ref/hexagonal/unitcell_170-ref.yaml
similarity index 100%
rename from test/functional/python/ref/orthorhombic/POSCAR-033-ref
rename to test/functional/python/ref/hexagonal/unitcell_170-ref.yaml
diff --git a/test/functional/python/ref/hexagonal/unitcell_171-ref.yaml b/test/functional/python/ref/hexagonal/unitcell_171-ref.yaml
new file mode 100644
index 000000000..f99d55fde
--- /dev/null
+++ b/test/functional/python/ref/hexagonal/unitcell_171-ref.yaml
@@ -0,0 +1,13 @@
+wyckoffs:
+- "c"
+- "c"
+- "c"
+- "c"
+- "c"
+- "c"
+- "c"
+- "c"
+- "c"
+- "c"
+- "c"
+- "c"
diff --git a/test/functional/python/ref/hexagonal/unitcell_172-ref.yaml b/test/functional/python/ref/hexagonal/unitcell_172-ref.yaml
new file mode 100644
index 000000000..f99d55fde
--- /dev/null
+++ b/test/functional/python/ref/hexagonal/unitcell_172-ref.yaml
@@ -0,0 +1,13 @@
+wyckoffs:
+- "c"
+- "c"
+- "c"
+- "c"
+- "c"
+- "c"
+- "c"
+- "c"
+- "c"
+- "c"
+- "c"
+- "c"
diff --git a/test/functional/python/ref/hexagonal/unitcell_173-ref.yaml b/test/functional/python/ref/hexagonal/unitcell_173-ref.yaml
new file mode 100644
index 000000000..f99d55fde
--- /dev/null
+++ b/test/functional/python/ref/hexagonal/unitcell_173-ref.yaml
@@ -0,0 +1,13 @@
+wyckoffs:
+- "c"
+- "c"
+- "c"
+- "c"
+- "c"
+- "c"
+- "c"
+- "c"
+- "c"
+- "c"
+- "c"
+- "c"
diff --git a/test/functional/python/ref/hexagonal/unitcell_174-ref.yaml b/test/functional/python/ref/hexagonal/unitcell_174-ref.yaml
new file mode 100644
index 000000000..3f0b54574
--- /dev/null
+++ b/test/functional/python/ref/hexagonal/unitcell_174-ref.yaml
@@ -0,0 +1,13 @@
+wyckoffs:
+- "l"
+- "l"
+- "l"
+- "l"
+- "l"
+- "l"
+- "l"
+- "l"
+- "l"
+- "l"
+- "l"
+- "l"
diff --git a/test/functional/python/ref/hexagonal/unitcell_175-ref.yaml b/test/functional/python/ref/hexagonal/unitcell_175-ref.yaml
new file mode 100644
index 000000000..9fc60d93e
--- /dev/null
+++ b/test/functional/python/ref/hexagonal/unitcell_175-ref.yaml
@@ -0,0 +1,25 @@
+wyckoffs:
+- "l"
+- "l"
+- "l"
+- "l"
+- "l"
+- "l"
+- "l"
+- "l"
+- "l"
+- "l"
+- "l"
+- "l"
+- "l"
+- "l"
+- "l"
+- "l"
+- "l"
+- "l"
+- "l"
+- "l"
+- "l"
+- "l"
+- "l"
+- "l"
diff --git a/test/functional/python/ref/hexagonal/unitcell_176-ref.yaml b/test/functional/python/ref/hexagonal/unitcell_176-ref.yaml
new file mode 100644
index 000000000..a7bfcd853
--- /dev/null
+++ b/test/functional/python/ref/hexagonal/unitcell_176-ref.yaml
@@ -0,0 +1,25 @@
+wyckoffs:
+- "i"
+- "i"
+- "i"
+- "i"
+- "i"
+- "i"
+- "i"
+- "i"
+- "i"
+- "i"
+- "i"
+- "i"
+- "i"
+- "i"
+- "i"
+- "i"
+- "i"
+- "i"
+- "i"
+- "i"
+- "i"
+- "i"
+- "i"
+- "i"
diff --git a/test/functional/python/ref/hexagonal/unitcell_177-ref.yaml b/test/functional/python/ref/hexagonal/unitcell_177-ref.yaml
new file mode 100644
index 000000000..dfb78d13a
--- /dev/null
+++ b/test/functional/python/ref/hexagonal/unitcell_177-ref.yaml
@@ -0,0 +1,25 @@
+wyckoffs:
+- "n"
+- "n"
+- "n"
+- "n"
+- "n"
+- "n"
+- "n"
+- "n"
+- "n"
+- "n"
+- "n"
+- "n"
+- "n"
+- "n"
+- "n"
+- "n"
+- "n"
+- "n"
+- "n"
+- "n"
+- "n"
+- "n"
+- "n"
+- "n"
diff --git a/test/functional/python/ref/monoclinic/POSCAR-005-ref b/test/functional/python/ref/hexagonal/unitcell_178-ref.yaml
similarity index 100%
rename from test/functional/python/ref/monoclinic/POSCAR-005-ref
rename to test/functional/python/ref/hexagonal/unitcell_178-ref.yaml
diff --git a/test/functional/python/ref/hexagonal/unitcell_179-ref.yaml b/test/functional/python/ref/hexagonal/unitcell_179-ref.yaml
new file mode 100644
index 000000000..50fe8a5a2
--- /dev/null
+++ b/test/functional/python/ref/hexagonal/unitcell_179-ref.yaml
@@ -0,0 +1,25 @@
+wyckoffs:
+- "c"
+- "c"
+- "c"
+- "c"
+- "c"
+- "c"
+- "c"
+- "c"
+- "c"
+- "c"
+- "c"
+- "c"
+- "c"
+- "c"
+- "c"
+- "c"
+- "c"
+- "c"
+- "c"
+- "c"
+- "c"
+- "c"
+- "c"
+- "c"
diff --git a/test/functional/python/ref/hexagonal/unitcell_180-ref.yaml b/test/functional/python/ref/hexagonal/unitcell_180-ref.yaml
new file mode 100644
index 000000000..19d180c1c
--- /dev/null
+++ b/test/functional/python/ref/hexagonal/unitcell_180-ref.yaml
@@ -0,0 +1,25 @@
+wyckoffs:
+- "k"
+- "k"
+- "k"
+- "k"
+- "k"
+- "k"
+- "k"
+- "k"
+- "k"
+- "k"
+- "k"
+- "k"
+- "k"
+- "k"
+- "k"
+- "k"
+- "k"
+- "k"
+- "k"
+- "k"
+- "k"
+- "k"
+- "k"
+- "k"
diff --git a/test/functional/python/ref/hexagonal/unitcell_181-ref.yaml b/test/functional/python/ref/hexagonal/unitcell_181-ref.yaml
new file mode 100644
index 000000000..19d180c1c
--- /dev/null
+++ b/test/functional/python/ref/hexagonal/unitcell_181-ref.yaml
@@ -0,0 +1,25 @@
+wyckoffs:
+- "k"
+- "k"
+- "k"
+- "k"
+- "k"
+- "k"
+- "k"
+- "k"
+- "k"
+- "k"
+- "k"
+- "k"
+- "k"
+- "k"
+- "k"
+- "k"
+- "k"
+- "k"
+- "k"
+- "k"
+- "k"
+- "k"
+- "k"
+- "k"
diff --git a/test/functional/python/ref/hexagonal/unitcell_182-ref.yaml b/test/functional/python/ref/hexagonal/unitcell_182-ref.yaml
new file mode 100644
index 000000000..a7bfcd853
--- /dev/null
+++ b/test/functional/python/ref/hexagonal/unitcell_182-ref.yaml
@@ -0,0 +1,25 @@
+wyckoffs:
+- "i"
+- "i"
+- "i"
+- "i"
+- "i"
+- "i"
+- "i"
+- "i"
+- "i"
+- "i"
+- "i"
+- "i"
+- "i"
+- "i"
+- "i"
+- "i"
+- "i"
+- "i"
+- "i"
+- "i"
+- "i"
+- "i"
+- "i"
+- "i"
diff --git a/test/functional/python/ref/monoclinic/POSCAR-015-ref b/test/functional/python/ref/hexagonal/unitcell_183-ref.yaml
similarity index 100%
rename from test/functional/python/ref/monoclinic/POSCAR-015-ref
rename to test/functional/python/ref/hexagonal/unitcell_183-ref.yaml
diff --git a/test/functional/python/ref/hexagonal/unitcell_184-ref.yaml b/test/functional/python/ref/hexagonal/unitcell_184-ref.yaml
new file mode 100644
index 000000000..a737707ba
--- /dev/null
+++ b/test/functional/python/ref/hexagonal/unitcell_184-ref.yaml
@@ -0,0 +1,25 @@
+wyckoffs:
+- "d"
+- "d"
+- "d"
+- "d"
+- "d"
+- "d"
+- "d"
+- "d"
+- "d"
+- "d"
+- "d"
+- "d"
+- "d"
+- "d"
+- "d"
+- "d"
+- "d"
+- "d"
+- "d"
+- "d"
+- "d"
+- "d"
+- "d"
+- "d"
diff --git a/test/functional/python/ref/hexagonal/unitcell_185-ref.yaml b/test/functional/python/ref/hexagonal/unitcell_185-ref.yaml
new file mode 100644
index 000000000..a737707ba
--- /dev/null
+++ b/test/functional/python/ref/hexagonal/unitcell_185-ref.yaml
@@ -0,0 +1,25 @@
+wyckoffs:
+- "d"
+- "d"
+- "d"
+- "d"
+- "d"
+- "d"
+- "d"
+- "d"
+- "d"
+- "d"
+- "d"
+- "d"
+- "d"
+- "d"
+- "d"
+- "d"
+- "d"
+- "d"
+- "d"
+- "d"
+- "d"
+- "d"
+- "d"
+- "d"
diff --git a/test/functional/python/ref/hexagonal/unitcell_186-ref.yaml b/test/functional/python/ref/hexagonal/unitcell_186-ref.yaml
new file mode 100644
index 000000000..a737707ba
--- /dev/null
+++ b/test/functional/python/ref/hexagonal/unitcell_186-ref.yaml
@@ -0,0 +1,25 @@
+wyckoffs:
+- "d"
+- "d"
+- "d"
+- "d"
+- "d"
+- "d"
+- "d"
+- "d"
+- "d"
+- "d"
+- "d"
+- "d"
+- "d"
+- "d"
+- "d"
+- "d"
+- "d"
+- "d"
+- "d"
+- "d"
+- "d"
+- "d"
+- "d"
+- "d"
diff --git a/test/functional/python/ref/hexagonal/unitcell_187-ref.yaml b/test/functional/python/ref/hexagonal/unitcell_187-ref.yaml
new file mode 100644
index 000000000..80741ce73
--- /dev/null
+++ b/test/functional/python/ref/hexagonal/unitcell_187-ref.yaml
@@ -0,0 +1,25 @@
+wyckoffs:
+- "o"
+- "o"
+- "o"
+- "o"
+- "o"
+- "o"
+- "o"
+- "o"
+- "o"
+- "o"
+- "o"
+- "o"
+- "o"
+- "o"
+- "o"
+- "o"
+- "o"
+- "o"
+- "o"
+- "o"
+- "o"
+- "o"
+- "o"
+- "o"
diff --git a/test/functional/python/ref/hexagonal/unitcell_188-ref.yaml b/test/functional/python/ref/hexagonal/unitcell_188-ref.yaml
new file mode 100644
index 000000000..9fc60d93e
--- /dev/null
+++ b/test/functional/python/ref/hexagonal/unitcell_188-ref.yaml
@@ -0,0 +1,25 @@
+wyckoffs:
+- "l"
+- "l"
+- "l"
+- "l"
+- "l"
+- "l"
+- "l"
+- "l"
+- "l"
+- "l"
+- "l"
+- "l"
+- "l"
+- "l"
+- "l"
+- "l"
+- "l"
+- "l"
+- "l"
+- "l"
+- "l"
+- "l"
+- "l"
+- "l"
diff --git a/test/functional/python/ref/hexagonal/unitcell_189-ref.yaml b/test/functional/python/ref/hexagonal/unitcell_189-ref.yaml
new file mode 100644
index 000000000..9fc60d93e
--- /dev/null
+++ b/test/functional/python/ref/hexagonal/unitcell_189-ref.yaml
@@ -0,0 +1,25 @@
+wyckoffs:
+- "l"
+- "l"
+- "l"
+- "l"
+- "l"
+- "l"
+- "l"
+- "l"
+- "l"
+- "l"
+- "l"
+- "l"
+- "l"
+- "l"
+- "l"
+- "l"
+- "l"
+- "l"
+- "l"
+- "l"
+- "l"
+- "l"
+- "l"
+- "l"
diff --git a/test/functional/python/ref/hexagonal/unitcell_190-ref.yaml b/test/functional/python/ref/hexagonal/unitcell_190-ref.yaml
new file mode 100644
index 000000000..a7bfcd853
--- /dev/null
+++ b/test/functional/python/ref/hexagonal/unitcell_190-ref.yaml
@@ -0,0 +1,25 @@
+wyckoffs:
+- "i"
+- "i"
+- "i"
+- "i"
+- "i"
+- "i"
+- "i"
+- "i"
+- "i"
+- "i"
+- "i"
+- "i"
+- "i"
+- "i"
+- "i"
+- "i"
+- "i"
+- "i"
+- "i"
+- "i"
+- "i"
+- "i"
+- "i"
+- "i"
diff --git a/test/functional/python/ref/virtual_structure/POSCAR-131-223-05-ref b/test/functional/python/ref/hexagonal/unitcell_191-ref.yaml
similarity index 100%
rename from test/functional/python/ref/virtual_structure/POSCAR-131-223-05-ref
rename to test/functional/python/ref/hexagonal/unitcell_191-ref.yaml
diff --git a/test/functional/python/ref/virtual_structure/POSCAR-208-224-04-ref b/test/functional/python/ref/hexagonal/unitcell_192-ref.yaml
similarity index 100%
rename from test/functional/python/ref/virtual_structure/POSCAR-208-224-04-ref
rename to test/functional/python/ref/hexagonal/unitcell_192-ref.yaml
diff --git a/test/functional/python/ref/virtual_structure/POSCAR-115-223-14-ref b/test/functional/python/ref/hexagonal/unitcell_193-ref.yaml
similarity index 100%
rename from test/functional/python/ref/virtual_structure/POSCAR-115-223-14-ref
rename to test/functional/python/ref/hexagonal/unitcell_193-ref.yaml
diff --git a/test/functional/python/ref/virtual_structure/POSCAR-200-221-02-ref b/test/functional/python/ref/hexagonal/unitcell_194-ref.yaml
similarity index 100%
rename from test/functional/python/ref/virtual_structure/POSCAR-200-221-02-ref
rename to test/functional/python/ref/hexagonal/unitcell_194-ref.yaml
diff --git a/test/functional/python/ref/monoclinic/POSCAR-003-ref b/test/functional/python/ref/monoclinic/POSCAR-003-ref
deleted file mode 100644
index c7c4f6f2f..000000000
--- a/test/functional/python/ref/monoclinic/POSCAR-003-ref
+++ /dev/null
@@ -1,13 +0,0 @@
-wyckoffs:
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "b"
-- "e"
-- "c"
-- "e"
-- "e"
-- "e"
-- "e"
diff --git a/test/functional/python/ref/monoclinic/POSCAR-004-2-ref b/test/functional/python/ref/monoclinic/POSCAR-004-2-ref
deleted file mode 100644
index 9f10e98e9..000000000
--- a/test/functional/python/ref/monoclinic/POSCAR-004-2-ref
+++ /dev/null
@@ -1,33 +0,0 @@
-wyckoffs:
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
diff --git a/test/functional/python/ref/monoclinic/POSCAR-004-ref b/test/functional/python/ref/monoclinic/POSCAR-004-ref
deleted file mode 100644
index b9d07c225..000000000
--- a/test/functional/python/ref/monoclinic/POSCAR-004-ref
+++ /dev/null
@@ -1,25 +0,0 @@
-wyckoffs:
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
diff --git a/test/functional/python/ref/monoclinic/POSCAR-005-2-ref b/test/functional/python/ref/monoclinic/POSCAR-005-2-ref
deleted file mode 100644
index 528effee3..000000000
--- a/test/functional/python/ref/monoclinic/POSCAR-005-2-ref
+++ /dev/null
@@ -1,103 +0,0 @@
-wyckoffs:
-- "a"
-- "a"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
diff --git a/test/functional/python/ref/monoclinic/POSCAR-006-2-ref b/test/functional/python/ref/monoclinic/POSCAR-006-2-ref
deleted file mode 100644
index 8b24ba5d0..000000000
--- a/test/functional/python/ref/monoclinic/POSCAR-006-2-ref
+++ /dev/null
@@ -1,14 +0,0 @@
-wyckoffs:
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "b"
-- "b"
-- "b"
-- "a"
-- "a"
-- "b"
-- "b"
-- "b"
diff --git a/test/functional/python/ref/monoclinic/POSCAR-006-ref b/test/functional/python/ref/monoclinic/POSCAR-006-ref
deleted file mode 100644
index a2a9a618e..000000000
--- a/test/functional/python/ref/monoclinic/POSCAR-006-ref
+++ /dev/null
@@ -1,53 +0,0 @@
-wyckoffs:
-- "a"
-- "a"
-- "b"
-- "b"
-- "a"
-- "c"
-- "b"
-- "c"
-- "a"
-- "c"
-- "c"
-- "b"
-- "c"
-- "c"
-- "c"
-- "c"
-- "a"
-- "a"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "b"
-- "b"
-- "a"
-- "a"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "b"
-- "b"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
diff --git a/test/functional/python/ref/monoclinic/POSCAR-007-2-ref b/test/functional/python/ref/monoclinic/POSCAR-007-2-ref
deleted file mode 100644
index 647e31996..000000000
--- a/test/functional/python/ref/monoclinic/POSCAR-007-2-ref
+++ /dev/null
@@ -1,101 +0,0 @@
-wyckoffs:
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
diff --git a/test/functional/python/ref/monoclinic/POSCAR-007-ref b/test/functional/python/ref/monoclinic/POSCAR-007-ref
deleted file mode 100644
index 7059580a7..000000000
--- a/test/functional/python/ref/monoclinic/POSCAR-007-ref
+++ /dev/null
@@ -1,37 +0,0 @@
-wyckoffs:
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
diff --git a/test/functional/python/ref/monoclinic/POSCAR-008-2-ref b/test/functional/python/ref/monoclinic/POSCAR-008-2-ref
deleted file mode 100644
index cfde40086..000000000
--- a/test/functional/python/ref/monoclinic/POSCAR-008-2-ref
+++ /dev/null
@@ -1,225 +0,0 @@
-wyckoffs:
-- "a"
-- "b"
-- "a"
-- "b"
-- "a"
-- "b"
-- "a"
-- "b"
-- "a"
-- "b"
-- "a"
-- "b"
-- "a"
-- "b"
-- "a"
-- "b"
-- "a"
-- "b"
-- "a"
-- "b"
-- "a"
-- "b"
-- "a"
-- "b"
-- "a"
-- "b"
-- "a"
-- "b"
-- "a"
-- "b"
-- "a"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "a"
-- "b"
-- "a"
-- "b"
-- "a"
-- "b"
-- "a"
-- "b"
-- "a"
-- "b"
-- "a"
-- "b"
-- "a"
-- "b"
-- "a"
-- "b"
-- "a"
-- "b"
-- "a"
-- "a"
-- "a"
-- "b"
-- "a"
-- "b"
-- "a"
-- "a"
-- "b"
-- "a"
-- "b"
-- "a"
-- "b"
-- "a"
-- "a"
-- "b"
-- "a"
-- "a"
-- "b"
-- "a"
-- "a"
-- "a"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "a"
-- "b"
-- "a"
-- "b"
-- "a"
-- "b"
-- "a"
-- "b"
-- "a"
-- "b"
-- "a"
-- "b"
-- "a"
-- "b"
-- "a"
-- "b"
-- "a"
-- "b"
-- "a"
-- "a"
-- "a"
-- "b"
-- "a"
-- "b"
-- "a"
-- "a"
-- "b"
-- "a"
-- "b"
-- "a"
-- "b"
-- "a"
-- "a"
-- "b"
-- "a"
-- "a"
-- "b"
-- "a"
-- "a"
-- "a"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
diff --git a/test/functional/python/ref/monoclinic/POSCAR-008-ref b/test/functional/python/ref/monoclinic/POSCAR-008-ref
deleted file mode 100644
index a83a1bd2a..000000000
--- a/test/functional/python/ref/monoclinic/POSCAR-008-ref
+++ /dev/null
@@ -1,111 +0,0 @@
-wyckoffs:
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "b"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "b"
-- "b"
-- "b"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
diff --git a/test/functional/python/ref/monoclinic/POSCAR-009-2-ref b/test/functional/python/ref/monoclinic/POSCAR-009-2-ref
deleted file mode 100644
index 3293fb5ee..000000000
--- a/test/functional/python/ref/monoclinic/POSCAR-009-2-ref
+++ /dev/null
@@ -1,157 +0,0 @@
-wyckoffs:
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
diff --git a/test/functional/python/ref/monoclinic/POSCAR-009-ref b/test/functional/python/ref/monoclinic/POSCAR-009-ref
deleted file mode 100644
index 57def97b1..000000000
--- a/test/functional/python/ref/monoclinic/POSCAR-009-ref
+++ /dev/null
@@ -1,85 +0,0 @@
-wyckoffs:
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
diff --git a/test/functional/python/ref/monoclinic/POSCAR-010-2-ref b/test/functional/python/ref/monoclinic/POSCAR-010-2-ref
deleted file mode 100644
index db5a88622..000000000
--- a/test/functional/python/ref/monoclinic/POSCAR-010-2-ref
+++ /dev/null
@@ -1,28 +0,0 @@
-wyckoffs:
-- "n"
-- "h"
-- "m"
-- "n"
-- "m"
-- "n"
-- "m"
-- "n"
-- "m"
-- "m"
-- "n"
-- "m"
-- "m"
-- "n"
-- "m"
-- "n"
-- "b"
-- "m"
-- "n"
-- "m"
-- "m"
-- "n"
-- "m"
-- "n"
-- "c"
-- "n"
-- "n"
diff --git a/test/functional/python/ref/monoclinic/POSCAR-010-ref b/test/functional/python/ref/monoclinic/POSCAR-010-ref
deleted file mode 100644
index db5a88622..000000000
--- a/test/functional/python/ref/monoclinic/POSCAR-010-ref
+++ /dev/null
@@ -1,28 +0,0 @@
-wyckoffs:
-- "n"
-- "h"
-- "m"
-- "n"
-- "m"
-- "n"
-- "m"
-- "n"
-- "m"
-- "m"
-- "n"
-- "m"
-- "m"
-- "n"
-- "m"
-- "n"
-- "b"
-- "m"
-- "n"
-- "m"
-- "m"
-- "n"
-- "m"
-- "n"
-- "c"
-- "n"
-- "n"
diff --git a/test/functional/python/ref/monoclinic/POSCAR-011-2-ref b/test/functional/python/ref/monoclinic/POSCAR-011-2-ref
deleted file mode 100644
index aed575090..000000000
--- a/test/functional/python/ref/monoclinic/POSCAR-011-2-ref
+++ /dev/null
@@ -1,27 +0,0 @@
-wyckoffs:
-- "e"
-- "e"
-- "f"
-- "f"
-- "f"
-- "f"
-- "e"
-- "e"
-- "e"
-- "f"
-- "f"
-- "e"
-- "e"
-- "f"
-- "e"
-- "f"
-- "f"
-- "e"
-- "e"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
diff --git a/test/functional/python/ref/monoclinic/POSCAR-011-ref b/test/functional/python/ref/monoclinic/POSCAR-011-ref
deleted file mode 100644
index 6f32b8e87..000000000
--- a/test/functional/python/ref/monoclinic/POSCAR-011-ref
+++ /dev/null
@@ -1,23 +0,0 @@
-wyckoffs:
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
diff --git a/test/functional/python/ref/monoclinic/POSCAR-012-2-ref b/test/functional/python/ref/monoclinic/POSCAR-012-2-ref
deleted file mode 100644
index e059135fc..000000000
--- a/test/functional/python/ref/monoclinic/POSCAR-012-2-ref
+++ /dev/null
@@ -1,25 +0,0 @@
-wyckoffs:
-- "b"
-- "b"
-- "d"
-- "d"
-- "h"
-- "h"
-- "h"
-- "h"
-- "g"
-- "g"
-- "g"
-- "g"
-- "i"
-- "i"
-- "i"
-- "i"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
diff --git a/test/functional/python/ref/monoclinic/POSCAR-012-3-ref b/test/functional/python/ref/monoclinic/POSCAR-012-3-ref
deleted file mode 100644
index 710b33ec2..000000000
--- a/test/functional/python/ref/monoclinic/POSCAR-012-3-ref
+++ /dev/null
@@ -1,53 +0,0 @@
-wyckoffs:
-- "j"
-- "i"
-- "i"
-- "j"
-- "i"
-- "i"
-- "j"
-- "i"
-- "i"
-- "j"
-- "i"
-- "i"
-- "j"
-- "j"
-- "j"
-- "j"
-- "a"
-- "a"
-- "j"
-- "j"
-- "i"
-- "i"
-- "i"
-- "i"
-- "d"
-- "j"
-- "j"
-- "i"
-- "i"
-- "i"
-- "i"
-- "d"
-- "j"
-- "j"
-- "i"
-- "i"
-- "i"
-- "i"
-- "j"
-- "j"
-- "i"
-- "i"
-- "i"
-- "i"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
diff --git a/test/functional/python/ref/monoclinic/POSCAR-012-ref b/test/functional/python/ref/monoclinic/POSCAR-012-ref
deleted file mode 100644
index fea657b29..000000000
--- a/test/functional/python/ref/monoclinic/POSCAR-012-ref
+++ /dev/null
@@ -1,13 +0,0 @@
-wyckoffs:
-- "b"
-- "d"
-- "h"
-- "h"
-- "g"
-- "g"
-- "i"
-- "i"
-- "j"
-- "j"
-- "j"
-- "j"
diff --git a/test/functional/python/ref/monoclinic/POSCAR-013-2-ref b/test/functional/python/ref/monoclinic/POSCAR-013-2-ref
deleted file mode 100644
index 529db7753..000000000
--- a/test/functional/python/ref/monoclinic/POSCAR-013-2-ref
+++ /dev/null
@@ -1,57 +0,0 @@
-wyckoffs:
-- "e"
-- "f"
-- "g"
-- "g"
-- "e"
-- "f"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
diff --git a/test/functional/python/ref/monoclinic/POSCAR-013-3-ref b/test/functional/python/ref/monoclinic/POSCAR-013-3-ref
deleted file mode 100644
index 4d91f951f..000000000
--- a/test/functional/python/ref/monoclinic/POSCAR-013-3-ref
+++ /dev/null
@@ -1,21 +0,0 @@
-wyckoffs:
-- "e"
-- "e"
-- "f"
-- "g"
-- "f"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
diff --git a/test/functional/python/ref/monoclinic/POSCAR-013-ref b/test/functional/python/ref/monoclinic/POSCAR-013-ref
deleted file mode 100644
index 1e859b4bc..000000000
--- a/test/functional/python/ref/monoclinic/POSCAR-013-ref
+++ /dev/null
@@ -1,15 +0,0 @@
-wyckoffs:
-- "e"
-- "e"
-- "f"
-- "f"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "b"
-- "b"
diff --git a/test/functional/python/ref/monoclinic/POSCAR-014-ref b/test/functional/python/ref/monoclinic/POSCAR-014-ref
deleted file mode 100644
index 77d97dc0e..000000000
--- a/test/functional/python/ref/monoclinic/POSCAR-014-ref
+++ /dev/null
@@ -1,27 +0,0 @@
-wyckoffs:
-- "a"
-- "a"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
diff --git a/test/functional/python/ref/monoclinic/POSCAR-015-3-ref b/test/functional/python/ref/monoclinic/POSCAR-015-3-ref
deleted file mode 100644
index 5289c2185..000000000
--- a/test/functional/python/ref/monoclinic/POSCAR-015-3-ref
+++ /dev/null
@@ -1,49 +0,0 @@
-wyckoffs:
-- "f"
-- "e"
-- "f"
-- "e"
-- "f"
-- "e"
-- "f"
-- "e"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "e"
-- "e"
-- "e"
-- "e"
diff --git a/test/functional/python/ref/monoclinic/unitcell_10-ref.yaml b/test/functional/python/ref/monoclinic/unitcell_10-ref.yaml
new file mode 100644
index 000000000..974685f6b
--- /dev/null
+++ b/test/functional/python/ref/monoclinic/unitcell_10-ref.yaml
@@ -0,0 +1,9 @@
+wyckoffs:
+- "o"
+- "o"
+- "o"
+- "o"
+- "o"
+- "o"
+- "o"
+- "o"
diff --git a/test/functional/python/ref/hexagonal/POSCAR-194-ref b/test/functional/python/ref/monoclinic/unitcell_11-ref.yaml
similarity index 100%
rename from test/functional/python/ref/hexagonal/POSCAR-194-ref
rename to test/functional/python/ref/monoclinic/unitcell_11-ref.yaml
diff --git a/test/functional/python/ref/monoclinic/unitcell_12-ref.yaml b/test/functional/python/ref/monoclinic/unitcell_12-ref.yaml
new file mode 100644
index 000000000..a261bd5f7
--- /dev/null
+++ b/test/functional/python/ref/monoclinic/unitcell_12-ref.yaml
@@ -0,0 +1,17 @@
+wyckoffs:
+- "j"
+- "j"
+- "j"
+- "j"
+- "j"
+- "j"
+- "j"
+- "j"
+- "j"
+- "j"
+- "j"
+- "j"
+- "j"
+- "j"
+- "j"
+- "j"
diff --git a/test/functional/python/ref/monoclinic/unitcell_13-ref.yaml b/test/functional/python/ref/monoclinic/unitcell_13-ref.yaml
new file mode 100644
index 000000000..d2ec23169
--- /dev/null
+++ b/test/functional/python/ref/monoclinic/unitcell_13-ref.yaml
@@ -0,0 +1,9 @@
+wyckoffs:
+- "g"
+- "g"
+- "g"
+- "g"
+- "g"
+- "g"
+- "g"
+- "g"
diff --git a/test/functional/python/ref/monoclinic/unitcell_14-ref.yaml b/test/functional/python/ref/monoclinic/unitcell_14-ref.yaml
new file mode 100644
index 000000000..b62a9f99e
--- /dev/null
+++ b/test/functional/python/ref/monoclinic/unitcell_14-ref.yaml
@@ -0,0 +1,9 @@
+wyckoffs:
+- "e"
+- "e"
+- "e"
+- "e"
+- "e"
+- "e"
+- "e"
+- "e"
diff --git a/test/functional/python/ref/monoclinic/unitcell_15-ref.yaml b/test/functional/python/ref/monoclinic/unitcell_15-ref.yaml
new file mode 100644
index 000000000..e7dac250b
--- /dev/null
+++ b/test/functional/python/ref/monoclinic/unitcell_15-ref.yaml
@@ -0,0 +1,17 @@
+wyckoffs:
+- "f"
+- "f"
+- "f"
+- "f"
+- "f"
+- "f"
+- "f"
+- "f"
+- "f"
+- "f"
+- "f"
+- "f"
+- "f"
+- "f"
+- "f"
+- "f"
diff --git a/test/functional/python/ref/monoclinic/unitcell_3-ref.yaml b/test/functional/python/ref/monoclinic/unitcell_3-ref.yaml
new file mode 100644
index 000000000..09aaeafdf
--- /dev/null
+++ b/test/functional/python/ref/monoclinic/unitcell_3-ref.yaml
@@ -0,0 +1,5 @@
+wyckoffs:
+- "e"
+- "e"
+- "e"
+- "e"
diff --git a/test/functional/python/ref/monoclinic/unitcell_4-ref.yaml b/test/functional/python/ref/monoclinic/unitcell_4-ref.yaml
new file mode 100644
index 000000000..d207ce577
--- /dev/null
+++ b/test/functional/python/ref/monoclinic/unitcell_4-ref.yaml
@@ -0,0 +1,5 @@
+wyckoffs:
+- "a"
+- "a"
+- "a"
+- "a"
diff --git a/test/functional/python/ref/orthorhombic/POSCAR-028-2-ref b/test/functional/python/ref/monoclinic/unitcell_5-ref.yaml
similarity index 100%
rename from test/functional/python/ref/orthorhombic/POSCAR-028-2-ref
rename to test/functional/python/ref/monoclinic/unitcell_5-ref.yaml
diff --git a/test/functional/python/ref/tetragonal/POSCAR-129-3-ref b/test/functional/python/ref/monoclinic/unitcell_6-ref.yaml
similarity index 100%
rename from test/functional/python/ref/tetragonal/POSCAR-129-3-ref
rename to test/functional/python/ref/monoclinic/unitcell_6-ref.yaml
diff --git a/test/functional/python/ref/monoclinic/unitcell_7-ref.yaml b/test/functional/python/ref/monoclinic/unitcell_7-ref.yaml
new file mode 100644
index 000000000..d207ce577
--- /dev/null
+++ b/test/functional/python/ref/monoclinic/unitcell_7-ref.yaml
@@ -0,0 +1,5 @@
+wyckoffs:
+- "a"
+- "a"
+- "a"
+- "a"
diff --git a/test/functional/python/ref/monoclinic/unitcell_8-ref.yaml b/test/functional/python/ref/monoclinic/unitcell_8-ref.yaml
new file mode 100644
index 000000000..c25b122c8
--- /dev/null
+++ b/test/functional/python/ref/monoclinic/unitcell_8-ref.yaml
@@ -0,0 +1,9 @@
+wyckoffs:
+- "b"
+- "b"
+- "b"
+- "b"
+- "b"
+- "b"
+- "b"
+- "b"
diff --git a/test/functional/python/ref/tetragonal/POSCAR-109-ref b/test/functional/python/ref/monoclinic/unitcell_9-ref.yaml
similarity index 100%
rename from test/functional/python/ref/tetragonal/POSCAR-109-ref
rename to test/functional/python/ref/monoclinic/unitcell_9-ref.yaml
diff --git a/test/functional/python/ref/orthorhombic/POSCAR-016-2-ref b/test/functional/python/ref/orthorhombic/POSCAR-016-2-ref
deleted file mode 100644
index 22b9351a4..000000000
--- a/test/functional/python/ref/orthorhombic/POSCAR-016-2-ref
+++ /dev/null
@@ -1,13 +0,0 @@
-wyckoffs:
-- "a"
-- "f"
-- "c"
-- "d"
-- "u"
-- "u"
-- "u"
-- "u"
-- "u"
-- "u"
-- "u"
-- "u"
diff --git a/test/functional/python/ref/orthorhombic/POSCAR-016-ref b/test/functional/python/ref/orthorhombic/POSCAR-016-ref
deleted file mode 100644
index eb878a85f..000000000
--- a/test/functional/python/ref/orthorhombic/POSCAR-016-ref
+++ /dev/null
@@ -1,205 +0,0 @@
-wyckoffs:
-- "i"
-- "k"
-- "j"
-- "l"
-- "u"
-- "u"
-- "u"
-- "u"
-- "u"
-- "u"
-- "u"
-- "u"
-- "q"
-- "r"
-- "s"
-- "t"
-- "i"
-- "k"
-- "j"
-- "l"
-- "u"
-- "u"
-- "u"
-- "u"
-- "u"
-- "u"
-- "u"
-- "u"
-- "u"
-- "u"
-- "u"
-- "u"
-- "u"
-- "u"
-- "u"
-- "u"
-- "q"
-- "r"
-- "s"
-- "t"
-- "u"
-- "u"
-- "u"
-- "u"
-- "u"
-- "u"
-- "u"
-- "u"
-- "m"
-- "o"
-- "n"
-- "p"
-- "u"
-- "u"
-- "u"
-- "u"
-- "q"
-- "r"
-- "s"
-- "t"
-- "q"
-- "r"
-- "s"
-- "t"
-- "u"
-- "u"
-- "u"
-- "u"
-- "a"
-- "e"
-- "f"
-- "g"
-- "m"
-- "o"
-- "n"
-- "p"
-- "u"
-- "u"
-- "u"
-- "u"
-- "u"
-- "u"
-- "u"
-- "u"
-- "u"
-- "u"
-- "u"
-- "u"
-- "q"
-- "r"
-- "s"
-- "t"
-- "q"
-- "r"
-- "s"
-- "t"
-- "u"
-- "u"
-- "u"
-- "u"
-- "u"
-- "u"
-- "u"
-- "u"
-- "u"
-- "u"
-- "u"
-- "u"
-- "u"
-- "u"
-- "u"
-- "u"
-- "u"
-- "u"
-- "u"
-- "u"
-- "u"
-- "u"
-- "u"
-- "u"
-- "u"
-- "u"
-- "u"
-- "u"
-- "u"
-- "u"
-- "u"
-- "u"
-- "u"
-- "u"
-- "u"
-- "u"
-- "u"
-- "u"
-- "u"
-- "u"
-- "u"
-- "u"
-- "u"
-- "u"
-- "u"
-- "u"
-- "u"
-- "u"
-- "u"
-- "u"
-- "u"
-- "u"
-- "u"
-- "u"
-- "u"
-- "u"
-- "u"
-- "u"
-- "u"
-- "u"
-- "u"
-- "u"
-- "u"
-- "u"
-- "u"
-- "u"
-- "u"
-- "u"
-- "u"
-- "u"
-- "u"
-- "u"
-- "u"
-- "u"
-- "u"
-- "u"
-- "u"
-- "u"
-- "u"
-- "u"
-- "u"
-- "u"
-- "u"
-- "u"
-- "u"
-- "u"
-- "u"
-- "u"
-- "u"
-- "u"
-- "u"
-- "u"
-- "u"
-- "u"
-- "u"
-- "u"
-- "u"
-- "u"
-- "u"
-- "u"
-- "u"
-- "u"
-- "u"
-- "u"
-- "u"
-- "u"
-- "u"
-- "u"
diff --git a/test/functional/python/ref/orthorhombic/POSCAR-017-2-ref b/test/functional/python/ref/orthorhombic/POSCAR-017-2-ref
deleted file mode 100644
index f27978d12..000000000
--- a/test/functional/python/ref/orthorhombic/POSCAR-017-2-ref
+++ /dev/null
@@ -1,13 +0,0 @@
-wyckoffs:
-- "e"
-- "c"
-- "d"
-- "e"
-- "c"
-- "d"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
diff --git a/test/functional/python/ref/orthorhombic/POSCAR-018-2-ref b/test/functional/python/ref/orthorhombic/POSCAR-018-2-ref
deleted file mode 100644
index 0be16908b..000000000
--- a/test/functional/python/ref/orthorhombic/POSCAR-018-2-ref
+++ /dev/null
@@ -1,33 +0,0 @@
-wyckoffs:
-- "a"
-- "a"
-- "b"
-- "b"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
diff --git a/test/functional/python/ref/orthorhombic/POSCAR-018-ref b/test/functional/python/ref/orthorhombic/POSCAR-018-ref
deleted file mode 100644
index 9033dc130..000000000
--- a/test/functional/python/ref/orthorhombic/POSCAR-018-ref
+++ /dev/null
@@ -1,61 +0,0 @@
-wyckoffs:
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
diff --git a/test/functional/python/ref/orthorhombic/POSCAR-019-2-ref b/test/functional/python/ref/orthorhombic/POSCAR-019-2-ref
deleted file mode 100644
index b9d07c225..000000000
--- a/test/functional/python/ref/orthorhombic/POSCAR-019-2-ref
+++ /dev/null
@@ -1,25 +0,0 @@
-wyckoffs:
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
diff --git a/test/functional/python/ref/orthorhombic/POSCAR-020-ref b/test/functional/python/ref/orthorhombic/POSCAR-020-ref
deleted file mode 100644
index 026c76f4e..000000000
--- a/test/functional/python/ref/orthorhombic/POSCAR-020-ref
+++ /dev/null
@@ -1,25 +0,0 @@
-wyckoffs:
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "a"
-- "b"
-- "c"
-- "a"
-- "b"
-- "c"
-- "a"
-- "b"
-- "c"
-- "a"
-- "b"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
diff --git a/test/functional/python/ref/orthorhombic/POSCAR-021-2-ref b/test/functional/python/ref/orthorhombic/POSCAR-021-2-ref
deleted file mode 100644
index 5e58b23b4..000000000
--- a/test/functional/python/ref/orthorhombic/POSCAR-021-2-ref
+++ /dev/null
@@ -1,19 +0,0 @@
-wyckoffs:
-- "k"
-- "k"
-- "k"
-- "k"
-- "d"
-- "b"
-- "d"
-- "b"
-- "a"
-- "a"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
diff --git a/test/functional/python/ref/orthorhombic/POSCAR-021-ref b/test/functional/python/ref/orthorhombic/POSCAR-021-ref
deleted file mode 100644
index 42ed34d45..000000000
--- a/test/functional/python/ref/orthorhombic/POSCAR-021-ref
+++ /dev/null
@@ -1,23 +0,0 @@
-wyckoffs:
-- "a"
-- "e"
-- "a"
-- "e"
-- "e"
-- "e"
-- "b"
-- "d"
-- "f"
-- "l"
-- "b"
-- "d"
-- "f"
-- "l"
-- "f"
-- "l"
-- "f"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
diff --git a/test/functional/python/ref/orthorhombic/POSCAR-022-ref b/test/functional/python/ref/orthorhombic/POSCAR-022-ref
deleted file mode 100644
index 17f36fc56..000000000
--- a/test/functional/python/ref/orthorhombic/POSCAR-022-ref
+++ /dev/null
@@ -1,97 +0,0 @@
-wyckoffs:
-- "a"
-- "b"
-- "j"
-- "a"
-- "b"
-- "j"
-- "a"
-- "b"
-- "j"
-- "a"
-- "b"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "h"
-- "i"
-- "h"
-- "i"
-- "h"
-- "i"
-- "h"
-- "i"
-- "h"
-- "i"
-- "h"
-- "i"
-- "h"
-- "i"
-- "h"
-- "i"
-- "k"
-- "k"
-- "f"
-- "f"
-- "h"
-- "h"
-- "k"
-- "k"
-- "f"
-- "f"
-- "h"
-- "h"
-- "k"
-- "k"
-- "f"
-- "f"
-- "h"
-- "h"
-- "k"
-- "k"
-- "f"
-- "f"
-- "h"
-- "h"
-- "k"
-- "k"
-- "f"
-- "f"
-- "h"
-- "h"
-- "k"
-- "k"
-- "f"
-- "f"
-- "h"
-- "h"
-- "k"
-- "k"
-- "f"
-- "f"
-- "h"
-- "h"
-- "k"
-- "k"
-- "f"
-- "f"
-- "h"
-- "h"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
diff --git a/test/functional/python/ref/orthorhombic/POSCAR-023-2-ref b/test/functional/python/ref/orthorhombic/POSCAR-023-2-ref
deleted file mode 100644
index fa4ac3ccb..000000000
--- a/test/functional/python/ref/orthorhombic/POSCAR-023-2-ref
+++ /dev/null
@@ -1,45 +0,0 @@
-wyckoffs:
-- "a"
-- "j"
-- "a"
-- "j"
-- "j"
-- "j"
-- "c"
-- "c"
-- "k"
-- "h"
-- "k"
-- "h"
-- "k"
-- "h"
-- "k"
-- "h"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
diff --git a/test/functional/python/ref/orthorhombic/POSCAR-023-ref b/test/functional/python/ref/orthorhombic/POSCAR-023-ref
deleted file mode 100644
index 7207e6549..000000000
--- a/test/functional/python/ref/orthorhombic/POSCAR-023-ref
+++ /dev/null
@@ -1,67 +0,0 @@
-wyckoffs:
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "a"
-- "a"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
diff --git a/test/functional/python/ref/orthorhombic/POSCAR-024-2-ref b/test/functional/python/ref/orthorhombic/POSCAR-024-2-ref
deleted file mode 100644
index 9be12cb9d..000000000
--- a/test/functional/python/ref/orthorhombic/POSCAR-024-2-ref
+++ /dev/null
@@ -1,105 +0,0 @@
-wyckoffs:
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
diff --git a/test/functional/python/ref/orthorhombic/POSCAR-024-ref b/test/functional/python/ref/orthorhombic/POSCAR-024-ref
deleted file mode 100644
index a12f22591..000000000
--- a/test/functional/python/ref/orthorhombic/POSCAR-024-ref
+++ /dev/null
@@ -1,45 +0,0 @@
-wyckoffs:
-- "c"
-- "a"
-- "c"
-- "a"
-- "c"
-- "a"
-- "c"
-- "a"
-- "c"
-- "c"
-- "c"
-- "c"
-- "a"
-- "a"
-- "a"
-- "a"
-- "b"
-- "d"
-- "d"
-- "d"
-- "b"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "b"
-- "d"
-- "d"
-- "d"
-- "b"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
diff --git a/test/functional/python/ref/orthorhombic/POSCAR-025-2-ref b/test/functional/python/ref/orthorhombic/POSCAR-025-2-ref
deleted file mode 100644
index 77e4b89c1..000000000
--- a/test/functional/python/ref/orthorhombic/POSCAR-025-2-ref
+++ /dev/null
@@ -1,21 +0,0 @@
-wyckoffs:
-- "a"
-- "d"
-- "b"
-- "c"
-- "e"
-- "f"
-- "e"
-- "f"
-- "g"
-- "g"
-- "h"
-- "h"
-- "e"
-- "f"
-- "g"
-- "g"
-- "h"
-- "h"
-- "e"
-- "f"
diff --git a/test/functional/python/ref/orthorhombic/POSCAR-025-ref b/test/functional/python/ref/orthorhombic/POSCAR-025-ref
deleted file mode 100644
index e869c4fe6..000000000
--- a/test/functional/python/ref/orthorhombic/POSCAR-025-ref
+++ /dev/null
@@ -1,3 +0,0 @@
-wyckoffs:
-- "a"
-- "c"
diff --git a/test/functional/python/ref/orthorhombic/POSCAR-026-2-ref b/test/functional/python/ref/orthorhombic/POSCAR-026-2-ref
deleted file mode 100644
index a22fcd5ec..000000000
--- a/test/functional/python/ref/orthorhombic/POSCAR-026-2-ref
+++ /dev/null
@@ -1,35 +0,0 @@
-wyckoffs:
-- "b"
-- "b"
-- "a"
-- "c"
-- "a"
-- "c"
-- "c"
-- "c"
-- "b"
-- "c"
-- "c"
-- "c"
-- "c"
-- "b"
-- "a"
-- "a"
-- "a"
-- "b"
-- "c"
-- "c"
-- "c"
-- "c"
-- "b"
-- "a"
-- "a"
-- "a"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
diff --git a/test/functional/python/ref/orthorhombic/POSCAR-026-ref b/test/functional/python/ref/orthorhombic/POSCAR-026-ref
deleted file mode 100644
index 4e04d5878..000000000
--- a/test/functional/python/ref/orthorhombic/POSCAR-026-ref
+++ /dev/null
@@ -1,23 +0,0 @@
-wyckoffs:
-- "a"
-- "b"
-- "b"
-- "a"
-- "b"
-- "b"
-- "a"
-- "a"
-- "a"
-- "a"
-- "b"
-- "a"
-- "b"
-- "a"
-- "a"
-- "b"
-- "b"
-- "a"
-- "b"
-- "a"
-- "a"
-- "b"
diff --git a/test/functional/python/ref/orthorhombic/POSCAR-027-2-ref b/test/functional/python/ref/orthorhombic/POSCAR-027-2-ref
deleted file mode 100644
index 1dc5dbaa0..000000000
--- a/test/functional/python/ref/orthorhombic/POSCAR-027-2-ref
+++ /dev/null
@@ -1,145 +0,0 @@
-wyckoffs:
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
diff --git a/test/functional/python/ref/orthorhombic/POSCAR-027-ref b/test/functional/python/ref/orthorhombic/POSCAR-027-ref
deleted file mode 100644
index ba5e31590..000000000
--- a/test/functional/python/ref/orthorhombic/POSCAR-027-ref
+++ /dev/null
@@ -1,109 +0,0 @@
-wyckoffs:
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "d"
-- "b"
-- "a"
-- "c"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "d"
-- "b"
-- "a"
-- "c"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
diff --git a/test/functional/python/ref/orthorhombic/POSCAR-028-ref b/test/functional/python/ref/orthorhombic/POSCAR-028-ref
deleted file mode 100644
index 3dd9391b3..000000000
--- a/test/functional/python/ref/orthorhombic/POSCAR-028-ref
+++ /dev/null
@@ -1,17 +0,0 @@
-wyckoffs:
-- "b"
-- "c"
-- "a"
-- "c"
-- "c"
-- "c"
-- "b"
-- "a"
-- "d"
-- "d"
-- "d"
-- "d"
-- "c"
-- "c"
-- "c"
-- "c"
diff --git a/test/functional/python/ref/orthorhombic/POSCAR-029-2-ref b/test/functional/python/ref/orthorhombic/POSCAR-029-2-ref
deleted file mode 100644
index 7059580a7..000000000
--- a/test/functional/python/ref/orthorhombic/POSCAR-029-2-ref
+++ /dev/null
@@ -1,37 +0,0 @@
-wyckoffs:
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
diff --git a/test/functional/python/ref/orthorhombic/POSCAR-029-ref b/test/functional/python/ref/orthorhombic/POSCAR-029-ref
deleted file mode 100644
index c4299acd9..000000000
--- a/test/functional/python/ref/orthorhombic/POSCAR-029-ref
+++ /dev/null
@@ -1,149 +0,0 @@
-wyckoffs:
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
diff --git a/test/functional/python/ref/orthorhombic/POSCAR-030-2-ref b/test/functional/python/ref/orthorhombic/POSCAR-030-2-ref
deleted file mode 100644
index a702e8f15..000000000
--- a/test/functional/python/ref/orthorhombic/POSCAR-030-2-ref
+++ /dev/null
@@ -1,21 +0,0 @@
-wyckoffs:
-- "c"
-- "c"
-- "c"
-- "c"
-- "b"
-- "b"
-- "b"
-- "b"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
diff --git a/test/functional/python/ref/orthorhombic/POSCAR-030-ref b/test/functional/python/ref/orthorhombic/POSCAR-030-ref
deleted file mode 100644
index 66acde70e..000000000
--- a/test/functional/python/ref/orthorhombic/POSCAR-030-ref
+++ /dev/null
@@ -1,57 +0,0 @@
-wyckoffs:
-- "c"
-- "c"
-- "c"
-- "c"
-- "b"
-- "b"
-- "b"
-- "b"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "a"
-- "a"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "a"
-- "a"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
diff --git a/test/functional/python/ref/orthorhombic/POSCAR-031-2-ref b/test/functional/python/ref/orthorhombic/POSCAR-031-2-ref
deleted file mode 100644
index dc82cfb98..000000000
--- a/test/functional/python/ref/orthorhombic/POSCAR-031-2-ref
+++ /dev/null
@@ -1,27 +0,0 @@
-wyckoffs:
-- "b"
-- "a"
-- "b"
-- "a"
-- "b"
-- "b"
-- "a"
-- "a"
-- "a"
-- "a"
-- "b"
-- "b"
-- "a"
-- "a"
-- "a"
-- "a"
-- "b"
-- "b"
-- "a"
-- "a"
-- "a"
-- "a"
-- "b"
-- "b"
-- "b"
-- "b"
diff --git a/test/functional/python/ref/orthorhombic/POSCAR-031-ref b/test/functional/python/ref/orthorhombic/POSCAR-031-ref
deleted file mode 100644
index 444badcc7..000000000
--- a/test/functional/python/ref/orthorhombic/POSCAR-031-ref
+++ /dev/null
@@ -1,21 +0,0 @@
-wyckoffs:
-- "b"
-- "b"
-- "b"
-- "b"
-- "a"
-- "a"
-- "a"
-- "b"
-- "a"
-- "b"
-- "a"
-- "a"
-- "b"
-- "a"
-- "b"
-- "a"
-- "b"
-- "b"
-- "b"
-- "b"
diff --git a/test/functional/python/ref/orthorhombic/POSCAR-032-2-ref b/test/functional/python/ref/orthorhombic/POSCAR-032-2-ref
deleted file mode 100644
index fe82016e3..000000000
--- a/test/functional/python/ref/orthorhombic/POSCAR-032-2-ref
+++ /dev/null
@@ -1,41 +0,0 @@
-wyckoffs:
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "b"
-- "b"
-- "a"
-- "a"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "b"
-- "b"
-- "a"
-- "a"
-- "c"
-- "c"
-- "c"
-- "c"
diff --git a/test/functional/python/ref/orthorhombic/POSCAR-032-ref b/test/functional/python/ref/orthorhombic/POSCAR-032-ref
deleted file mode 100644
index 233844182..000000000
--- a/test/functional/python/ref/orthorhombic/POSCAR-032-ref
+++ /dev/null
@@ -1,69 +0,0 @@
-wyckoffs:
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
diff --git a/test/functional/python/ref/orthorhombic/POSCAR-033-2-ref b/test/functional/python/ref/orthorhombic/POSCAR-033-2-ref
deleted file mode 100644
index b9d07c225..000000000
--- a/test/functional/python/ref/orthorhombic/POSCAR-033-2-ref
+++ /dev/null
@@ -1,25 +0,0 @@
-wyckoffs:
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
diff --git a/test/functional/python/ref/orthorhombic/POSCAR-033-3-ref b/test/functional/python/ref/orthorhombic/POSCAR-033-3-ref
deleted file mode 100644
index 1f2431baf..000000000
--- a/test/functional/python/ref/orthorhombic/POSCAR-033-3-ref
+++ /dev/null
@@ -1,53 +0,0 @@
-wyckoffs:
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
diff --git a/test/functional/python/ref/orthorhombic/POSCAR-034-2-ref b/test/functional/python/ref/orthorhombic/POSCAR-034-2-ref
deleted file mode 100644
index cf36257a2..000000000
--- a/test/functional/python/ref/orthorhombic/POSCAR-034-2-ref
+++ /dev/null
@@ -1,33 +0,0 @@
-wyckoffs:
-- "b"
-- "a"
-- "c"
-- "c"
-- "b"
-- "a"
-- "c"
-- "c"
-- "a"
-- "b"
-- "a"
-- "b"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
diff --git a/test/functional/python/ref/orthorhombic/POSCAR-034-ref b/test/functional/python/ref/orthorhombic/POSCAR-034-ref
deleted file mode 100644
index fed1eacef..000000000
--- a/test/functional/python/ref/orthorhombic/POSCAR-034-ref
+++ /dev/null
@@ -1,57 +0,0 @@
-wyckoffs:
-- "c"
-- "b"
-- "b"
-- "c"
-- "c"
-- "b"
-- "b"
-- "c"
-- "c"
-- "c"
-- "a"
-- "a"
-- "a"
-- "b"
-- "c"
-- "c"
-- "c"
-- "c"
-- "a"
-- "a"
-- "a"
-- "b"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
diff --git a/test/functional/python/ref/orthorhombic/POSCAR-035-2-ref b/test/functional/python/ref/orthorhombic/POSCAR-035-2-ref
deleted file mode 100644
index f8d9f8d23..000000000
--- a/test/functional/python/ref/orthorhombic/POSCAR-035-2-ref
+++ /dev/null
@@ -1,97 +0,0 @@
-wyckoffs:
-- "a"
-- "d"
-- "f"
-- "e"
-- "a"
-- "d"
-- "f"
-- "e"
-- "d"
-- "f"
-- "e"
-- "d"
-- "f"
-- "e"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "e"
-- "d"
-- "f"
-- "f"
-- "e"
-- "d"
-- "f"
-- "f"
-- "e"
-- "d"
-- "f"
-- "f"
-- "e"
-- "d"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "e"
-- "e"
-- "f"
-- "d"
-- "f"
-- "b"
-- "f"
-- "d"
-- "f"
-- "c"
-- "e"
-- "e"
-- "f"
-- "d"
-- "f"
-- "b"
-- "f"
-- "d"
-- "f"
-- "c"
-- "e"
-- "e"
-- "f"
-- "d"
-- "f"
-- "f"
-- "d"
-- "f"
-- "e"
-- "e"
-- "f"
-- "d"
-- "f"
-- "f"
-- "d"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "c"
-- "f"
-- "f"
-- "f"
-- "f"
-- "c"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
diff --git a/test/functional/python/ref/orthorhombic/POSCAR-035-ref b/test/functional/python/ref/orthorhombic/POSCAR-035-ref
deleted file mode 100644
index d762154ee..000000000
--- a/test/functional/python/ref/orthorhombic/POSCAR-035-ref
+++ /dev/null
@@ -1,23 +0,0 @@
-wyckoffs:
-- "a"
-- "a"
-- "d"
-- "d"
-- "d"
-- "d"
-- "b"
-- "a"
-- "d"
-- "d"
-- "d"
-- "b"
-- "a"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
diff --git a/test/functional/python/ref/orthorhombic/POSCAR-036-2-ref b/test/functional/python/ref/orthorhombic/POSCAR-036-2-ref
deleted file mode 100644
index 9e0b387cb..000000000
--- a/test/functional/python/ref/orthorhombic/POSCAR-036-2-ref
+++ /dev/null
@@ -1,201 +0,0 @@
-wyckoffs:
-- "b"
-- "b"
-- "a"
-- "a"
-- "b"
-- "b"
-- "a"
-- "a"
-- "b"
-- "b"
-- "a"
-- "a"
-- "b"
-- "b"
-- "a"
-- "a"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "a"
-- "a"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "a"
-- "a"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "a"
-- "a"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "a"
-- "a"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "a"
-- "a"
-- "a"
-- "a"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "a"
-- "a"
-- "a"
-- "a"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "a"
-- "a"
-- "a"
-- "a"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "a"
-- "a"
-- "a"
-- "a"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
diff --git a/test/functional/python/ref/orthorhombic/POSCAR-036-ref b/test/functional/python/ref/orthorhombic/POSCAR-036-ref
deleted file mode 100644
index 110dbfff1..000000000
--- a/test/functional/python/ref/orthorhombic/POSCAR-036-ref
+++ /dev/null
@@ -1,369 +0,0 @@
-wyckoffs:
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
diff --git a/test/functional/python/ref/orthorhombic/POSCAR-037-2-ref b/test/functional/python/ref/orthorhombic/POSCAR-037-2-ref
deleted file mode 100644
index 8e7a4b572..000000000
--- a/test/functional/python/ref/orthorhombic/POSCAR-037-2-ref
+++ /dev/null
@@ -1,37 +0,0 @@
-wyckoffs:
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "c"
-- "d"
-- "d"
-- "c"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "c"
-- "d"
-- "d"
-- "c"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
diff --git a/test/functional/python/ref/orthorhombic/POSCAR-037-ref b/test/functional/python/ref/orthorhombic/POSCAR-037-ref
deleted file mode 100644
index 78d5430e9..000000000
--- a/test/functional/python/ref/orthorhombic/POSCAR-037-ref
+++ /dev/null
@@ -1,93 +0,0 @@
-wyckoffs:
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "a"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "a"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "a"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "a"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
diff --git a/test/functional/python/ref/orthorhombic/POSCAR-038-2-ref b/test/functional/python/ref/orthorhombic/POSCAR-038-2-ref
deleted file mode 100644
index 403c15e7e..000000000
--- a/test/functional/python/ref/orthorhombic/POSCAR-038-2-ref
+++ /dev/null
@@ -1,23 +0,0 @@
-wyckoffs:
-- "a"
-- "d"
-- "a"
-- "d"
-- "d"
-- "d"
-- "b"
-- "e"
-- "a"
-- "d"
-- "d"
-- "b"
-- "e"
-- "a"
-- "d"
-- "d"
-- "e"
-- "d"
-- "d"
-- "e"
-- "d"
-- "d"
diff --git a/test/functional/python/ref/orthorhombic/POSCAR-038-ref b/test/functional/python/ref/orthorhombic/POSCAR-038-ref
deleted file mode 100644
index f4bbbe094..000000000
--- a/test/functional/python/ref/orthorhombic/POSCAR-038-ref
+++ /dev/null
@@ -1,25 +0,0 @@
-wyckoffs:
-- "a"
-- "a"
-- "b"
-- "a"
-- "a"
-- "b"
-- "a"
-- "a"
-- "b"
-- "b"
-- "b"
-- "a"
-- "a"
-- "b"
-- "b"
-- "b"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
diff --git a/test/functional/python/ref/orthorhombic/POSCAR-039-2-ref b/test/functional/python/ref/orthorhombic/POSCAR-039-2-ref
deleted file mode 100644
index e261b5bf2..000000000
--- a/test/functional/python/ref/orthorhombic/POSCAR-039-2-ref
+++ /dev/null
@@ -1,73 +0,0 @@
-wyckoffs:
-- "d"
-- "c"
-- "c"
-- "d"
-- "c"
-- "c"
-- "d"
-- "c"
-- "c"
-- "d"
-- "c"
-- "c"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "b"
-- "d"
-- "c"
-- "d"
-- "d"
-- "d"
-- "d"
-- "b"
-- "d"
-- "c"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "c"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "c"
-- "d"
-- "d"
-- "d"
-- "d"
-- "b"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "b"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
diff --git a/test/functional/python/ref/orthorhombic/POSCAR-039-ref b/test/functional/python/ref/orthorhombic/POSCAR-039-ref
deleted file mode 100644
index 6ff5831bb..000000000
--- a/test/functional/python/ref/orthorhombic/POSCAR-039-ref
+++ /dev/null
@@ -1,89 +0,0 @@
-wyckoffs:
-- "d"
-- "d"
-- "d"
-- "c"
-- "d"
-- "d"
-- "d"
-- "c"
-- "d"
-- "d"
-- "d"
-- "c"
-- "d"
-- "d"
-- "d"
-- "c"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "b"
-- "d"
-- "d"
-- "a"
-- "b"
-- "d"
-- "d"
-- "a"
-- "d"
-- "d"
-- "d"
-- "d"
-- "b"
-- "d"
-- "d"
-- "a"
-- "b"
-- "d"
-- "d"
-- "a"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "c"
-- "d"
-- "d"
-- "d"
-- "d"
-- "c"
-- "d"
-- "d"
-- "d"
-- "d"
-- "c"
-- "d"
-- "d"
-- "d"
-- "d"
-- "c"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
diff --git a/test/functional/python/ref/orthorhombic/POSCAR-040-2-ref b/test/functional/python/ref/orthorhombic/POSCAR-040-2-ref
deleted file mode 100644
index b3ee6c848..000000000
--- a/test/functional/python/ref/orthorhombic/POSCAR-040-2-ref
+++ /dev/null
@@ -1,13 +0,0 @@
-wyckoffs:
-- "b"
-- "b"
-- "b"
-- "b"
-- "a"
-- "a"
-- "a"
-- "a"
-- "b"
-- "b"
-- "b"
-- "b"
diff --git a/test/functional/python/ref/orthorhombic/POSCAR-040-ref b/test/functional/python/ref/orthorhombic/POSCAR-040-ref
deleted file mode 100644
index 0adbfdd67..000000000
--- a/test/functional/python/ref/orthorhombic/POSCAR-040-ref
+++ /dev/null
@@ -1,29 +0,0 @@
-wyckoffs:
-- "b"
-- "b"
-- "b"
-- "b"
-- "a"
-- "a"
-- "a"
-- "a"
-- "b"
-- "c"
-- "c"
-- "b"
-- "c"
-- "c"
-- "b"
-- "c"
-- "c"
-- "b"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
diff --git a/test/functional/python/ref/orthorhombic/POSCAR-041-2-ref b/test/functional/python/ref/orthorhombic/POSCAR-041-2-ref
deleted file mode 100644
index c8e3e3020..000000000
--- a/test/functional/python/ref/orthorhombic/POSCAR-041-2-ref
+++ /dev/null
@@ -1,45 +0,0 @@
-wyckoffs:
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "a"
-- "b"
-- "b"
-- "b"
-- "a"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "a"
-- "b"
-- "b"
-- "b"
-- "a"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
diff --git a/test/functional/python/ref/orthorhombic/POSCAR-041-ref b/test/functional/python/ref/orthorhombic/POSCAR-041-ref
deleted file mode 100644
index 38b2d31d0..000000000
--- a/test/functional/python/ref/orthorhombic/POSCAR-041-ref
+++ /dev/null
@@ -1,105 +0,0 @@
-wyckoffs:
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "b"
-- "b"
-- "a"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "a"
-- "b"
-- "b"
-- "a"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
diff --git a/test/functional/python/ref/orthorhombic/POSCAR-042-ref b/test/functional/python/ref/orthorhombic/POSCAR-042-ref
deleted file mode 100644
index af9cf1b77..000000000
--- a/test/functional/python/ref/orthorhombic/POSCAR-042-ref
+++ /dev/null
@@ -1,37 +0,0 @@
-wyckoffs:
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "b"
-- "a"
-- "a"
-- "a"
-- "a"
-- "b"
-- "a"
-- "a"
-- "a"
-- "a"
-- "b"
-- "a"
-- "a"
-- "a"
-- "a"
-- "b"
-- "a"
-- "a"
-- "a"
-- "a"
-- "b"
-- "b"
-- "b"
-- "b"
diff --git a/test/functional/python/ref/orthorhombic/POSCAR-043-2-ref b/test/functional/python/ref/orthorhombic/POSCAR-043-2-ref
deleted file mode 100644
index 18947173e..000000000
--- a/test/functional/python/ref/orthorhombic/POSCAR-043-2-ref
+++ /dev/null
@@ -1,257 +0,0 @@
-wyckoffs:
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "a"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "a"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "a"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "a"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "a"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "a"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "a"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
diff --git a/test/functional/python/ref/orthorhombic/POSCAR-043-ref b/test/functional/python/ref/orthorhombic/POSCAR-043-ref
deleted file mode 100644
index a8f782401..000000000
--- a/test/functional/python/ref/orthorhombic/POSCAR-043-ref
+++ /dev/null
@@ -1,217 +0,0 @@
-wyckoffs:
-- "a"
-- "b"
-- "a"
-- "b"
-- "a"
-- "b"
-- "a"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "a"
-- "b"
-- "a"
-- "b"
-- "a"
-- "b"
-- "a"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
diff --git a/test/functional/python/ref/orthorhombic/POSCAR-044-2-ref b/test/functional/python/ref/orthorhombic/POSCAR-044-2-ref
deleted file mode 100644
index cceb9c333..000000000
--- a/test/functional/python/ref/orthorhombic/POSCAR-044-2-ref
+++ /dev/null
@@ -1,23 +0,0 @@
-wyckoffs:
-- "a"
-- "b"
-- "c"
-- "a"
-- "b"
-- "c"
-- "c"
-- "c"
-- "a"
-- "a"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
diff --git a/test/functional/python/ref/orthorhombic/POSCAR-044-ref b/test/functional/python/ref/orthorhombic/POSCAR-044-ref
deleted file mode 100644
index d230bb4eb..000000000
--- a/test/functional/python/ref/orthorhombic/POSCAR-044-ref
+++ /dev/null
@@ -1,9 +0,0 @@
-wyckoffs:
-- "a"
-- "a"
-- "a"
-- "a"
-- "c"
-- "c"
-- "c"
-- "c"
diff --git a/test/functional/python/ref/orthorhombic/POSCAR-045-2-ref b/test/functional/python/ref/orthorhombic/POSCAR-045-2-ref
deleted file mode 100644
index 72587fd60..000000000
--- a/test/functional/python/ref/orthorhombic/POSCAR-045-2-ref
+++ /dev/null
@@ -1,41 +0,0 @@
-wyckoffs:
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "a"
-- "b"
-- "c"
-- "a"
-- "b"
-- "c"
-- "c"
-- "c"
-- "a"
-- "b"
-- "c"
-- "a"
-- "b"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
diff --git a/test/functional/python/ref/orthorhombic/POSCAR-045-ref b/test/functional/python/ref/orthorhombic/POSCAR-045-ref
deleted file mode 100644
index c155d662c..000000000
--- a/test/functional/python/ref/orthorhombic/POSCAR-045-ref
+++ /dev/null
@@ -1,93 +0,0 @@
-wyckoffs:
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "a"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "a"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "a"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "a"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
diff --git a/test/functional/python/ref/orthorhombic/POSCAR-046-2-ref b/test/functional/python/ref/orthorhombic/POSCAR-046-2-ref
deleted file mode 100644
index 80e487181..000000000
--- a/test/functional/python/ref/orthorhombic/POSCAR-046-2-ref
+++ /dev/null
@@ -1,33 +0,0 @@
-wyckoffs:
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "c"
-- "b"
-- "b"
-- "c"
-- "b"
-- "b"
-- "c"
-- "b"
-- "b"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "b"
-- "c"
-- "b"
-- "c"
-- "b"
-- "c"
-- "b"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
diff --git a/test/functional/python/ref/orthorhombic/POSCAR-046-ref b/test/functional/python/ref/orthorhombic/POSCAR-046-ref
deleted file mode 100644
index bab6cdcf8..000000000
--- a/test/functional/python/ref/orthorhombic/POSCAR-046-ref
+++ /dev/null
@@ -1,97 +0,0 @@
-wyckoffs:
-- "a"
-- "b"
-- "c"
-- "c"
-- "a"
-- "b"
-- "c"
-- "c"
-- "b"
-- "c"
-- "c"
-- "b"
-- "c"
-- "c"
-- "a"
-- "c"
-- "c"
-- "a"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "b"
-- "c"
-- "a"
-- "b"
-- "c"
-- "a"
-- "b"
-- "c"
-- "b"
-- "c"
-- "c"
-- "a"
-- "c"
-- "a"
-- "c"
-- "c"
-- "c"
-- "b"
-- "b"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "b"
-- "b"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "b"
-- "b"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "b"
-- "b"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
diff --git a/test/functional/python/ref/orthorhombic/POSCAR-047-2-ref b/test/functional/python/ref/orthorhombic/POSCAR-047-2-ref
deleted file mode 100644
index 1fc792555..000000000
--- a/test/functional/python/ref/orthorhombic/POSCAR-047-2-ref
+++ /dev/null
@@ -1,13 +0,0 @@
-wyckoffs:
-- "a"
-- "c"
-- "r"
-- "u"
-- "u"
-- "u"
-- "r"
-- "u"
-- "u"
-- "u"
-- "u"
-- "u"
diff --git a/test/functional/python/ref/orthorhombic/POSCAR-047-ref b/test/functional/python/ref/orthorhombic/POSCAR-047-ref
deleted file mode 100644
index 9dcb3d3e7..000000000
--- a/test/functional/python/ref/orthorhombic/POSCAR-047-ref
+++ /dev/null
@@ -1,5 +0,0 @@
-wyckoffs:
-- "g"
-- "a"
-- "s"
-- "s"
diff --git a/test/functional/python/ref/orthorhombic/POSCAR-048-2-ref b/test/functional/python/ref/orthorhombic/POSCAR-048-2-ref
deleted file mode 100644
index 55709eb7f..000000000
--- a/test/functional/python/ref/orthorhombic/POSCAR-048-2-ref
+++ /dev/null
@@ -1,25 +0,0 @@
-wyckoffs:
-- "m"
-- "m"
-- "m"
-- "m"
-- "m"
-- "m"
-- "m"
-- "m"
-- "i"
-- "k"
-- "j"
-- "f"
-- "i"
-- "k"
-- "j"
-- "k"
-- "f"
-- "i"
-- "j"
-- "f"
-- "f"
-- "k"
-- "i"
-- "j"
diff --git a/test/functional/python/ref/orthorhombic/POSCAR-048-ref b/test/functional/python/ref/orthorhombic/POSCAR-048-ref
deleted file mode 100644
index 093c91f80..000000000
--- a/test/functional/python/ref/orthorhombic/POSCAR-048-ref
+++ /dev/null
@@ -1,25 +0,0 @@
-wyckoffs:
-- "a"
-- "a"
-- "c"
-- "c"
-- "l"
-- "l"
-- "l"
-- "l"
-- "m"
-- "m"
-- "m"
-- "m"
-- "m"
-- "m"
-- "m"
-- "m"
-- "m"
-- "m"
-- "m"
-- "m"
-- "m"
-- "m"
-- "m"
-- "m"
diff --git a/test/functional/python/ref/orthorhombic/POSCAR-049-2-ref b/test/functional/python/ref/orthorhombic/POSCAR-049-2-ref
deleted file mode 100644
index 41c38589f..000000000
--- a/test/functional/python/ref/orthorhombic/POSCAR-049-2-ref
+++ /dev/null
@@ -1,15 +0,0 @@
-wyckoffs:
-- "a"
-- "b"
-- "a"
-- "b"
-- "c"
-- "q"
-- "e"
-- "h"
-- "q"
-- "q"
-- "c"
-- "q"
-- "e"
-- "h"
diff --git a/test/functional/python/ref/orthorhombic/POSCAR-049-ref b/test/functional/python/ref/orthorhombic/POSCAR-049-ref
deleted file mode 100644
index eda1c0021..000000000
--- a/test/functional/python/ref/orthorhombic/POSCAR-049-ref
+++ /dev/null
@@ -1,25 +0,0 @@
-wyckoffs:
-- "f"
-- "f"
-- "e"
-- "e"
-- "q"
-- "q"
-- "q"
-- "q"
-- "r"
-- "q"
-- "q"
-- "r"
-- "q"
-- "q"
-- "r"
-- "r"
-- "r"
-- "q"
-- "q"
-- "r"
-- "q"
-- "q"
-- "r"
-- "r"
diff --git a/test/functional/python/ref/orthorhombic/POSCAR-050-2-ref b/test/functional/python/ref/orthorhombic/POSCAR-050-2-ref
deleted file mode 100644
index 542757d8a..000000000
--- a/test/functional/python/ref/orthorhombic/POSCAR-050-2-ref
+++ /dev/null
@@ -1,57 +0,0 @@
-wyckoffs:
-- "a"
-- "c"
-- "k"
-- "l"
-- "a"
-- "c"
-- "k"
-- "l"
-- "k"
-- "l"
-- "k"
-- "l"
-- "l"
-- "k"
-- "l"
-- "k"
-- "l"
-- "k"
-- "l"
-- "k"
-- "b"
-- "d"
-- "l"
-- "k"
-- "m"
-- "m"
-- "m"
-- "b"
-- "d"
-- "l"
-- "k"
-- "m"
-- "m"
-- "m"
-- "m"
-- "m"
-- "m"
-- "m"
-- "m"
-- "m"
-- "l"
-- "k"
-- "m"
-- "m"
-- "m"
-- "l"
-- "k"
-- "m"
-- "m"
-- "m"
-- "m"
-- "m"
-- "m"
-- "m"
-- "m"
-- "m"
diff --git a/test/functional/python/ref/orthorhombic/POSCAR-050-ref b/test/functional/python/ref/orthorhombic/POSCAR-050-ref
deleted file mode 100644
index f634fa81b..000000000
--- a/test/functional/python/ref/orthorhombic/POSCAR-050-ref
+++ /dev/null
@@ -1,45 +0,0 @@
-wyckoffs:
-- "m"
-- "m"
-- "m"
-- "m"
-- "m"
-- "m"
-- "m"
-- "m"
-- "g"
-- "g"
-- "g"
-- "g"
-- "h"
-- "m"
-- "m"
-- "g"
-- "g"
-- "i"
-- "h"
-- "m"
-- "m"
-- "g"
-- "g"
-- "i"
-- "h"
-- "m"
-- "m"
-- "g"
-- "g"
-- "i"
-- "h"
-- "m"
-- "m"
-- "g"
-- "g"
-- "i"
-- "m"
-- "m"
-- "m"
-- "m"
-- "m"
-- "m"
-- "m"
-- "m"
diff --git a/test/functional/python/ref/orthorhombic/POSCAR-051-2-ref b/test/functional/python/ref/orthorhombic/POSCAR-051-2-ref
deleted file mode 100644
index c68ab6fbe..000000000
--- a/test/functional/python/ref/orthorhombic/POSCAR-051-2-ref
+++ /dev/null
@@ -1,17 +0,0 @@
-wyckoffs:
-- "c"
-- "j"
-- "e"
-- "j"
-- "e"
-- "c"
-- "j"
-- "j"
-- "i"
-- "i"
-- "i"
-- "i"
-- "f"
-- "f"
-- "f"
-- "f"
diff --git a/test/functional/python/ref/orthorhombic/POSCAR-051-3-ref b/test/functional/python/ref/orthorhombic/POSCAR-051-3-ref
deleted file mode 100644
index 4dc22b3f1..000000000
--- a/test/functional/python/ref/orthorhombic/POSCAR-051-3-ref
+++ /dev/null
@@ -1,9 +0,0 @@
-wyckoffs:
-- "e"
-- "e"
-- "f"
-- "f"
-- "a"
-- "f"
-- "a"
-- "f"
diff --git a/test/functional/python/ref/orthorhombic/POSCAR-051-ref b/test/functional/python/ref/orthorhombic/POSCAR-051-ref
deleted file mode 100644
index 55cacd905..000000000
--- a/test/functional/python/ref/orthorhombic/POSCAR-051-ref
+++ /dev/null
@@ -1,59 +0,0 @@
-wyckoffs:
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "e"
-- "i"
-- "i"
-- "k"
-- "e"
-- "i"
-- "i"
-- "k"
-- "i"
-- "i"
-- "k"
-- "i"
-- "i"
-- "k"
-- "f"
-- "j"
-- "j"
-- "f"
-- "i"
-- "i"
-- "e"
-- "i"
-- "i"
-- "a"
-- "f"
-- "j"
-- "j"
-- "f"
-- "i"
-- "i"
-- "e"
-- "i"
-- "i"
-- "j"
-- "j"
-- "i"
-- "i"
-- "i"
-- "i"
-- "a"
-- "j"
-- "j"
-- "i"
-- "i"
-- "i"
-- "i"
diff --git a/test/functional/python/ref/orthorhombic/POSCAR-052-2-ref b/test/functional/python/ref/orthorhombic/POSCAR-052-2-ref
deleted file mode 100644
index 26422884d..000000000
--- a/test/functional/python/ref/orthorhombic/POSCAR-052-2-ref
+++ /dev/null
@@ -1,21 +0,0 @@
-wyckoffs:
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "d"
-- "e"
-- "d"
-- "e"
-- "d"
-- "e"
-- "d"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
diff --git a/test/functional/python/ref/orthorhombic/POSCAR-052-ref b/test/functional/python/ref/orthorhombic/POSCAR-052-ref
deleted file mode 100644
index cb2db75d7..000000000
--- a/test/functional/python/ref/orthorhombic/POSCAR-052-ref
+++ /dev/null
@@ -1,37 +0,0 @@
-wyckoffs:
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "c"
-- "b"
-- "c"
-- "b"
-- "c"
-- "b"
-- "d"
-- "c"
-- "d"
-- "b"
-- "d"
-- "d"
-- "e"
-- "e"
-- "d"
-- "e"
-- "e"
-- "e"
-- "e"
-- "d"
-- "e"
-- "e"
-- "d"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
diff --git a/test/functional/python/ref/orthorhombic/POSCAR-053-2-ref b/test/functional/python/ref/orthorhombic/POSCAR-053-2-ref
deleted file mode 100644
index 1f154a973..000000000
--- a/test/functional/python/ref/orthorhombic/POSCAR-053-2-ref
+++ /dev/null
@@ -1,11 +0,0 @@
-wyckoffs:
-- "a"
-- "a"
-- "h"
-- "h"
-- "h"
-- "h"
-- "e"
-- "e"
-- "e"
-- "e"
diff --git a/test/functional/python/ref/orthorhombic/POSCAR-053-ref b/test/functional/python/ref/orthorhombic/POSCAR-053-ref
deleted file mode 100644
index 0c5acf3df..000000000
--- a/test/functional/python/ref/orthorhombic/POSCAR-053-ref
+++ /dev/null
@@ -1,81 +0,0 @@
-wyckoffs:
-- "h"
-- "h"
-- "h"
-- "h"
-- "e"
-- "i"
-- "h"
-- "f"
-- "e"
-- "i"
-- "h"
-- "f"
-- "i"
-- "i"
-- "e"
-- "i"
-- "h"
-- "f"
-- "e"
-- "i"
-- "h"
-- "f"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "h"
-- "h"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "h"
-- "h"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "h"
-- "h"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "h"
-- "h"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
diff --git a/test/functional/python/ref/orthorhombic/POSCAR-054-2-ref b/test/functional/python/ref/orthorhombic/POSCAR-054-2-ref
deleted file mode 100644
index 1d65a837b..000000000
--- a/test/functional/python/ref/orthorhombic/POSCAR-054-2-ref
+++ /dev/null
@@ -1,41 +0,0 @@
-wyckoffs:
-- "c"
-- "c"
-- "c"
-- "c"
-- "d"
-- "d"
-- "d"
-- "d"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
diff --git a/test/functional/python/ref/orthorhombic/POSCAR-054-ref b/test/functional/python/ref/orthorhombic/POSCAR-054-ref
deleted file mode 100644
index c7273cdd5..000000000
--- a/test/functional/python/ref/orthorhombic/POSCAR-054-ref
+++ /dev/null
@@ -1,41 +0,0 @@
-wyckoffs:
-- "e"
-- "e"
-- "e"
-- "e"
-- "c"
-- "c"
-- "c"
-- "c"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
diff --git a/test/functional/python/ref/orthorhombic/POSCAR-055-2-ref b/test/functional/python/ref/orthorhombic/POSCAR-055-2-ref
deleted file mode 100644
index 58ee09863..000000000
--- a/test/functional/python/ref/orthorhombic/POSCAR-055-2-ref
+++ /dev/null
@@ -1,17 +0,0 @@
-wyckoffs:
-- "h"
-- "h"
-- "h"
-- "h"
-- "a"
-- "a"
-- "c"
-- "g"
-- "h"
-- "g"
-- "h"
-- "c"
-- "g"
-- "h"
-- "g"
-- "h"
diff --git a/test/functional/python/ref/orthorhombic/POSCAR-055-ref b/test/functional/python/ref/orthorhombic/POSCAR-055-ref
deleted file mode 100644
index e40bc0e50..000000000
--- a/test/functional/python/ref/orthorhombic/POSCAR-055-ref
+++ /dev/null
@@ -1,25 +0,0 @@
-wyckoffs:
-- "c"
-- "g"
-- "g"
-- "c"
-- "g"
-- "g"
-- "h"
-- "h"
-- "h"
-- "h"
-- "g"
-- "h"
-- "h"
-- "b"
-- "g"
-- "h"
-- "h"
-- "g"
-- "h"
-- "h"
-- "b"
-- "g"
-- "h"
-- "h"
diff --git a/test/functional/python/ref/orthorhombic/POSCAR-056-2-ref b/test/functional/python/ref/orthorhombic/POSCAR-056-2-ref
deleted file mode 100644
index 57de716cc..000000000
--- a/test/functional/python/ref/orthorhombic/POSCAR-056-2-ref
+++ /dev/null
@@ -1,53 +0,0 @@
-wyckoffs:
-- "c"
-- "c"
-- "c"
-- "c"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
diff --git a/test/functional/python/ref/orthorhombic/POSCAR-056-ref b/test/functional/python/ref/orthorhombic/POSCAR-056-ref
deleted file mode 100644
index e4affd7a6..000000000
--- a/test/functional/python/ref/orthorhombic/POSCAR-056-ref
+++ /dev/null
@@ -1,21 +0,0 @@
-wyckoffs:
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "c"
-- "e"
-- "c"
-- "e"
-- "e"
-- "e"
-- "c"
-- "e"
-- "c"
-- "e"
-- "e"
-- "e"
diff --git a/test/functional/python/ref/orthorhombic/POSCAR-057-2-ref b/test/functional/python/ref/orthorhombic/POSCAR-057-2-ref
deleted file mode 100644
index 879993818..000000000
--- a/test/functional/python/ref/orthorhombic/POSCAR-057-2-ref
+++ /dev/null
@@ -1,41 +0,0 @@
-wyckoffs:
-- "a"
-- "c"
-- "c"
-- "a"
-- "c"
-- "c"
-- "a"
-- "a"
-- "d"
-- "d"
-- "d"
-- "c"
-- "d"
-- "c"
-- "d"
-- "d"
-- "c"
-- "c"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
diff --git a/test/functional/python/ref/orthorhombic/POSCAR-057-ref b/test/functional/python/ref/orthorhombic/POSCAR-057-ref
deleted file mode 100644
index ee6b942ef..000000000
--- a/test/functional/python/ref/orthorhombic/POSCAR-057-ref
+++ /dev/null
@@ -1,21 +0,0 @@
-wyckoffs:
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "c"
-- "d"
-- "d"
-- "c"
-- "c"
-- "d"
-- "d"
-- "d"
-- "d"
-- "c"
diff --git a/test/functional/python/ref/orthorhombic/POSCAR-058-2-ref b/test/functional/python/ref/orthorhombic/POSCAR-058-2-ref
deleted file mode 100644
index 4f1d045e2..000000000
--- a/test/functional/python/ref/orthorhombic/POSCAR-058-2-ref
+++ /dev/null
@@ -1,11 +0,0 @@
-wyckoffs:
-- "a"
-- "a"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
diff --git a/test/functional/python/ref/orthorhombic/POSCAR-058-3-ref b/test/functional/python/ref/orthorhombic/POSCAR-058-3-ref
deleted file mode 100644
index 263661b8c..000000000
--- a/test/functional/python/ref/orthorhombic/POSCAR-058-3-ref
+++ /dev/null
@@ -1,7 +0,0 @@
-wyckoffs:
-- "a"
-- "a"
-- "g"
-- "g"
-- "g"
-- "g"
diff --git a/test/functional/python/ref/orthorhombic/POSCAR-058-ref b/test/functional/python/ref/orthorhombic/POSCAR-058-ref
deleted file mode 100644
index 8f68228e2..000000000
--- a/test/functional/python/ref/orthorhombic/POSCAR-058-ref
+++ /dev/null
@@ -1,201 +0,0 @@
-wyckoffs:
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "h"
-- "h"
-- "h"
-- "h"
-- "g"
-- "g"
-- "g"
-- "g"
-- "h"
-- "h"
-- "h"
-- "h"
-- "g"
-- "g"
-- "g"
-- "g"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "g"
-- "g"
-- "g"
-- "g"
-- "h"
-- "h"
-- "h"
-- "h"
-- "g"
-- "g"
-- "g"
-- "g"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
diff --git a/test/functional/python/ref/orthorhombic/POSCAR-059-2-ref b/test/functional/python/ref/orthorhombic/POSCAR-059-2-ref
deleted file mode 100644
index 2ddc0357b..000000000
--- a/test/functional/python/ref/orthorhombic/POSCAR-059-2-ref
+++ /dev/null
@@ -1,7 +0,0 @@
-wyckoffs:
-- "a"
-- "a"
-- "f"
-- "f"
-- "f"
-- "f"
diff --git a/test/functional/python/ref/orthorhombic/POSCAR-059-ref b/test/functional/python/ref/orthorhombic/POSCAR-059-ref
deleted file mode 100644
index c0474d91e..000000000
--- a/test/functional/python/ref/orthorhombic/POSCAR-059-ref
+++ /dev/null
@@ -1,15 +0,0 @@
-wyckoffs:
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "a"
-- "f"
-- "f"
-- "a"
-- "f"
-- "f"
-- "f"
-- "f"
diff --git a/test/functional/python/ref/orthorhombic/POSCAR-060-2-ref b/test/functional/python/ref/orthorhombic/POSCAR-060-2-ref
deleted file mode 100644
index a26086c53..000000000
--- a/test/functional/python/ref/orthorhombic/POSCAR-060-2-ref
+++ /dev/null
@@ -1,77 +0,0 @@
-wyckoffs:
-- "a"
-- "d"
-- "d"
-- "a"
-- "d"
-- "d"
-- "a"
-- "d"
-- "d"
-- "a"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "c"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "c"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "c"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "c"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "c"
-- "d"
-- "c"
-- "d"
-- "c"
-- "d"
-- "c"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
diff --git a/test/functional/python/ref/orthorhombic/POSCAR-060-3-ref b/test/functional/python/ref/orthorhombic/POSCAR-060-3-ref
deleted file mode 100644
index 4e8f51815..000000000
--- a/test/functional/python/ref/orthorhombic/POSCAR-060-3-ref
+++ /dev/null
@@ -1,13 +0,0 @@
-wyckoffs:
-- "c"
-- "c"
-- "c"
-- "c"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
diff --git a/test/functional/python/ref/orthorhombic/POSCAR-060-ref b/test/functional/python/ref/orthorhombic/POSCAR-060-ref
deleted file mode 100644
index 61cbbbdc3..000000000
--- a/test/functional/python/ref/orthorhombic/POSCAR-060-ref
+++ /dev/null
@@ -1,49 +0,0 @@
-wyckoffs:
-- "c"
-- "c"
-- "c"
-- "c"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "c"
-- "c"
-- "d"
-- "c"
-- "d"
-- "d"
-- "d"
-- "d"
-- "c"
-- "d"
-- "d"
diff --git a/test/functional/python/ref/orthorhombic/POSCAR-061-ref b/test/functional/python/ref/orthorhombic/POSCAR-061-ref
deleted file mode 100644
index 9c2d68e04..000000000
--- a/test/functional/python/ref/orthorhombic/POSCAR-061-ref
+++ /dev/null
@@ -1,121 +0,0 @@
-wyckoffs:
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
diff --git a/test/functional/python/ref/orthorhombic/POSCAR-062-2-ref b/test/functional/python/ref/orthorhombic/POSCAR-062-2-ref
deleted file mode 100644
index c4d13ad19..000000000
--- a/test/functional/python/ref/orthorhombic/POSCAR-062-2-ref
+++ /dev/null
@@ -1,77 +0,0 @@
-wyckoffs:
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "d"
-- "c"
-- "c"
-- "d"
-- "c"
-- "d"
-- "d"
-- "c"
-- "d"
-- "c"
-- "c"
-- "d"
-- "c"
-- "d"
-- "d"
-- "c"
-- "c"
-- "d"
-- "d"
-- "d"
-- "d"
-- "c"
-- "c"
-- "c"
-- "c"
-- "d"
-- "d"
-- "d"
-- "d"
-- "c"
-- "c"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "c"
-- "c"
-- "d"
-- "d"
-- "d"
-- "d"
-- "c"
-- "c"
-- "c"
-- "c"
-- "d"
-- "d"
-- "d"
-- "d"
-- "c"
-- "c"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
diff --git a/test/functional/python/ref/orthorhombic/POSCAR-062-ref b/test/functional/python/ref/orthorhombic/POSCAR-062-ref
deleted file mode 100644
index 67bd2d203..000000000
--- a/test/functional/python/ref/orthorhombic/POSCAR-062-ref
+++ /dev/null
@@ -1,21 +0,0 @@
-wyckoffs:
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "d"
-- "d"
-- "d"
-- "c"
-- "d"
-- "c"
-- "d"
-- "c"
-- "d"
-- "d"
-- "d"
diff --git a/test/functional/python/ref/orthorhombic/POSCAR-063-2-ref b/test/functional/python/ref/orthorhombic/POSCAR-063-2-ref
deleted file mode 100644
index e03dfb844..000000000
--- a/test/functional/python/ref/orthorhombic/POSCAR-063-2-ref
+++ /dev/null
@@ -1,37 +0,0 @@
-wyckoffs:
-- "a"
-- "c"
-- "a"
-- "c"
-- "c"
-- "c"
-- "a"
-- "a"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "h"
-- "h"
-- "c"
-- "c"
-- "h"
-- "c"
-- "c"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "c"
-- "c"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
diff --git a/test/functional/python/ref/orthorhombic/POSCAR-063-3-ref b/test/functional/python/ref/orthorhombic/POSCAR-063-3-ref
deleted file mode 100644
index 3be854a61..000000000
--- a/test/functional/python/ref/orthorhombic/POSCAR-063-3-ref
+++ /dev/null
@@ -1,57 +0,0 @@
-wyckoffs:
-- "c"
-- "c"
-- "c"
-- "c"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "c"
-- "h"
-- "h"
-- "f"
-- "f"
-- "c"
-- "h"
-- "h"
-- "f"
-- "f"
-- "c"
-- "h"
-- "h"
-- "f"
-- "f"
-- "c"
-- "h"
-- "h"
-- "f"
-- "f"
-- "h"
-- "h"
-- "f"
-- "f"
-- "h"
-- "h"
-- "f"
-- "f"
-- "h"
-- "h"
-- "f"
-- "f"
-- "h"
-- "h"
-- "f"
-- "f"
diff --git a/test/functional/python/ref/orthorhombic/POSCAR-063-ref b/test/functional/python/ref/orthorhombic/POSCAR-063-ref
deleted file mode 100644
index 5065cd7a7..000000000
--- a/test/functional/python/ref/orthorhombic/POSCAR-063-ref
+++ /dev/null
@@ -1,33 +0,0 @@
-wyckoffs:
-- "c"
-- "e"
-- "c"
-- "e"
-- "c"
-- "e"
-- "c"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "c"
-- "f"
-- "g"
-- "c"
-- "f"
-- "g"
-- "c"
-- "f"
-- "g"
-- "f"
-- "f"
-- "f"
-- "f"
-- "g"
-- "g"
-- "g"
-- "g"
-- "c"
-- "f"
-- "g"
diff --git a/test/functional/python/ref/orthorhombic/POSCAR-064-2-ref b/test/functional/python/ref/orthorhombic/POSCAR-064-2-ref
deleted file mode 100644
index 8d7a4cbcf..000000000
--- a/test/functional/python/ref/orthorhombic/POSCAR-064-2-ref
+++ /dev/null
@@ -1,29 +0,0 @@
-wyckoffs:
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "a"
-- "a"
-- "a"
-- "a"
-- "e"
-- "f"
-- "e"
-- "f"
-- "e"
-- "e"
-- "f"
-- "f"
-- "e"
-- "e"
-- "f"
-- "e"
-- "f"
-- "e"
-- "f"
-- "f"
diff --git a/test/functional/python/ref/orthorhombic/POSCAR-064-3-ref b/test/functional/python/ref/orthorhombic/POSCAR-064-3-ref
deleted file mode 100644
index f75bd0850..000000000
--- a/test/functional/python/ref/orthorhombic/POSCAR-064-3-ref
+++ /dev/null
@@ -1,13 +0,0 @@
-wyckoffs:
-- "a"
-- "a"
-- "a"
-- "a"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
diff --git a/test/functional/python/ref/orthorhombic/POSCAR-064-ref b/test/functional/python/ref/orthorhombic/POSCAR-064-ref
deleted file mode 100644
index 248cfd7b3..000000000
--- a/test/functional/python/ref/orthorhombic/POSCAR-064-ref
+++ /dev/null
@@ -1,29 +0,0 @@
-wyckoffs:
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "a"
-- "a"
-- "a"
-- "a"
-- "e"
-- "f"
-- "e"
-- "f"
-- "e"
-- "f"
-- "e"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "e"
-- "e"
-- "e"
-- "e"
diff --git a/test/functional/python/ref/orthorhombic/POSCAR-065-2-ref b/test/functional/python/ref/orthorhombic/POSCAR-065-2-ref
deleted file mode 100644
index 1a35204aa..000000000
--- a/test/functional/python/ref/orthorhombic/POSCAR-065-2-ref
+++ /dev/null
@@ -1,11 +0,0 @@
-wyckoffs:
-- "a"
-- "a"
-- "c"
-- "c"
-- "d"
-- "e"
-- "e"
-- "e"
-- "d"
-- "e"
diff --git a/test/functional/python/ref/orthorhombic/POSCAR-065-3-ref b/test/functional/python/ref/orthorhombic/POSCAR-065-3-ref
deleted file mode 100644
index 8b0d01981..000000000
--- a/test/functional/python/ref/orthorhombic/POSCAR-065-3-ref
+++ /dev/null
@@ -1,6 +0,0 @@
-wyckoffs:
-- "a"
-- "c"
-- "b"
-- "f"
-- "f"
diff --git a/test/functional/python/ref/orthorhombic/POSCAR-065-ref b/test/functional/python/ref/orthorhombic/POSCAR-065-ref
deleted file mode 100644
index eb8784530..000000000
--- a/test/functional/python/ref/orthorhombic/POSCAR-065-ref
+++ /dev/null
@@ -1,17 +0,0 @@
-wyckoffs:
-- "o"
-- "o"
-- "o"
-- "o"
-- "o"
-- "o"
-- "o"
-- "o"
-- "a"
-- "d"
-- "a"
-- "d"
-- "g"
-- "g"
-- "g"
-- "g"
diff --git a/test/functional/python/ref/orthorhombic/POSCAR-066-2-ref b/test/functional/python/ref/orthorhombic/POSCAR-066-2-ref
deleted file mode 100644
index 7e6ecbf7d..000000000
--- a/test/functional/python/ref/orthorhombic/POSCAR-066-2-ref
+++ /dev/null
@@ -1,49 +0,0 @@
-wyckoffs:
-- "f"
-- "l"
-- "f"
-- "l"
-- "l"
-- "l"
-- "f"
-- "l"
-- "l"
-- "f"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "e"
-- "g"
-- "l"
-- "g"
-- "e"
-- "g"
-- "l"
-- "g"
-- "g"
-- "l"
-- "g"
-- "g"
-- "l"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "e"
-- "l"
-- "e"
-- "g"
-- "l"
-- "g"
-- "g"
-- "l"
-- "l"
diff --git a/test/functional/python/ref/orthorhombic/POSCAR-066-ref b/test/functional/python/ref/orthorhombic/POSCAR-066-ref
deleted file mode 100644
index 0a39ebbe9..000000000
--- a/test/functional/python/ref/orthorhombic/POSCAR-066-ref
+++ /dev/null
@@ -1,37 +0,0 @@
-wyckoffs:
-- "l"
-- "k"
-- "l"
-- "k"
-- "l"
-- "k"
-- "l"
-- "k"
-- "k"
-- "k"
-- "l"
-- "l"
-- "l"
-- "k"
-- "l"
-- "k"
-- "b"
-- "b"
-- "b"
-- "b"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
diff --git a/test/functional/python/ref/orthorhombic/POSCAR-067-2-ref b/test/functional/python/ref/orthorhombic/POSCAR-067-2-ref
deleted file mode 100644
index c28aa59cc..000000000
--- a/test/functional/python/ref/orthorhombic/POSCAR-067-2-ref
+++ /dev/null
@@ -1,69 +0,0 @@
-wyckoffs:
-- "a"
-- "l"
-- "m"
-- "e"
-- "a"
-- "l"
-- "m"
-- "e"
-- "a"
-- "l"
-- "a"
-- "l"
-- "m"
-- "m"
-- "e"
-- "m"
-- "m"
-- "m"
-- "l"
-- "l"
-- "l"
-- "m"
-- "l"
-- "e"
-- "f"
-- "m"
-- "f"
-- "m"
-- "m"
-- "m"
-- "m"
-- "m"
-- "m"
-- "m"
-- "f"
-- "f"
-- "i"
-- "o"
-- "n"
-- "i"
-- "o"
-- "n"
-- "i"
-- "o"
-- "n"
-- "i"
-- "o"
-- "n"
-- "i"
-- "o"
-- "n"
-- "i"
-- "o"
-- "n"
-- "i"
-- "o"
-- "i"
-- "o"
-- "n"
-- "o"
-- "o"
-- "o"
-- "o"
-- "o"
-- "n"
-- "o"
-- "o"
-- "o"
diff --git a/test/functional/python/ref/orthorhombic/POSCAR-067-3-ref b/test/functional/python/ref/orthorhombic/POSCAR-067-3-ref
deleted file mode 100644
index ed5eb9947..000000000
--- a/test/functional/python/ref/orthorhombic/POSCAR-067-3-ref
+++ /dev/null
@@ -1,21 +0,0 @@
-wyckoffs:
-- "c"
-- "c"
-- "f"
-- "c"
-- "c"
-- "f"
-- "f"
-- "f"
-- "g"
-- "g"
-- "l"
-- "l"
-- "g"
-- "g"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
diff --git a/test/functional/python/ref/orthorhombic/POSCAR-067-ref b/test/functional/python/ref/orthorhombic/POSCAR-067-ref
deleted file mode 100644
index 31dbd6ece..000000000
--- a/test/functional/python/ref/orthorhombic/POSCAR-067-ref
+++ /dev/null
@@ -1,49 +0,0 @@
-wyckoffs:
-- "e"
-- "e"
-- "e"
-- "e"
-- "c"
-- "c"
-- "c"
-- "c"
-- "b"
-- "m"
-- "b"
-- "m"
-- "b"
-- "m"
-- "m"
-- "m"
-- "m"
-- "m"
-- "b"
-- "m"
-- "g"
-- "m"
-- "o"
-- "g"
-- "m"
-- "o"
-- "g"
-- "g"
-- "m"
-- "o"
-- "m"
-- "o"
-- "m"
-- "o"
-- "m"
-- "o"
-- "m"
-- "o"
-- "o"
-- "o"
-- "o"
-- "o"
-- "o"
-- "o"
-- "o"
-- "o"
-- "m"
-- "o"
diff --git a/test/functional/python/ref/orthorhombic/POSCAR-068-2-ref b/test/functional/python/ref/orthorhombic/POSCAR-068-2-ref
deleted file mode 100644
index 7878f7cd5..000000000
--- a/test/functional/python/ref/orthorhombic/POSCAR-068-2-ref
+++ /dev/null
@@ -1,21 +0,0 @@
-wyckoffs:
-- "a"
-- "a"
-- "a"
-- "a"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
diff --git a/test/functional/python/ref/orthorhombic/POSCAR-068-ref b/test/functional/python/ref/orthorhombic/POSCAR-068-ref
deleted file mode 100644
index f66484633..000000000
--- a/test/functional/python/ref/orthorhombic/POSCAR-068-ref
+++ /dev/null
@@ -1,109 +0,0 @@
-wyckoffs:
-- "f"
-- "a"
-- "f"
-- "a"
-- "f"
-- "a"
-- "f"
-- "a"
-- "f"
-- "f"
-- "f"
-- "f"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
diff --git a/test/functional/python/ref/orthorhombic/POSCAR-069-2-ref b/test/functional/python/ref/orthorhombic/POSCAR-069-2-ref
deleted file mode 100644
index fbba0de48..000000000
--- a/test/functional/python/ref/orthorhombic/POSCAR-069-2-ref
+++ /dev/null
@@ -1,13 +0,0 @@
-wyckoffs:
-- "b"
-- "b"
-- "b"
-- "b"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
diff --git a/test/functional/python/ref/orthorhombic/POSCAR-069-ref b/test/functional/python/ref/orthorhombic/POSCAR-069-ref
deleted file mode 100644
index 6af12027d..000000000
--- a/test/functional/python/ref/orthorhombic/POSCAR-069-ref
+++ /dev/null
@@ -1,37 +0,0 @@
-wyckoffs:
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "a"
-- "e"
-- "a"
-- "e"
-- "a"
-- "e"
-- "a"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "m"
-- "m"
-- "m"
-- "m"
-- "m"
-- "m"
-- "m"
-- "m"
-- "m"
-- "m"
-- "m"
-- "m"
-- "m"
-- "m"
-- "m"
-- "m"
diff --git a/test/functional/python/ref/orthorhombic/POSCAR-070-2-ref b/test/functional/python/ref/orthorhombic/POSCAR-070-2-ref
deleted file mode 100644
index 0cef77551..000000000
--- a/test/functional/python/ref/orthorhombic/POSCAR-070-2-ref
+++ /dev/null
@@ -1,41 +0,0 @@
-wyckoffs:
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
diff --git a/test/functional/python/ref/orthorhombic/POSCAR-070-ref b/test/functional/python/ref/orthorhombic/POSCAR-070-ref
deleted file mode 100644
index a8df53666..000000000
--- a/test/functional/python/ref/orthorhombic/POSCAR-070-ref
+++ /dev/null
@@ -1,49 +0,0 @@
-wyckoffs:
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
diff --git a/test/functional/python/ref/orthorhombic/POSCAR-071-2-ref b/test/functional/python/ref/orthorhombic/POSCAR-071-2-ref
deleted file mode 100644
index 277dd4d32..000000000
--- a/test/functional/python/ref/orthorhombic/POSCAR-071-2-ref
+++ /dev/null
@@ -1,9 +0,0 @@
-wyckoffs:
-- "a"
-- "a"
-- "d"
-- "d"
-- "j"
-- "j"
-- "j"
-- "j"
diff --git a/test/functional/python/ref/orthorhombic/POSCAR-071-ref b/test/functional/python/ref/orthorhombic/POSCAR-071-ref
deleted file mode 100644
index 8a65fbf38..000000000
--- a/test/functional/python/ref/orthorhombic/POSCAR-071-ref
+++ /dev/null
@@ -1,23 +0,0 @@
-wyckoffs:
-- "j"
-- "j"
-- "j"
-- "j"
-- "a"
-- "j"
-- "a"
-- "j"
-- "j"
-- "j"
-- "l"
-- "h"
-- "l"
-- "h"
-- "l"
-- "h"
-- "l"
-- "h"
-- "l"
-- "l"
-- "l"
-- "l"
diff --git a/test/functional/python/ref/orthorhombic/POSCAR-072-2-ref b/test/functional/python/ref/orthorhombic/POSCAR-072-2-ref
deleted file mode 100644
index 20cb30f9d..000000000
--- a/test/functional/python/ref/orthorhombic/POSCAR-072-2-ref
+++ /dev/null
@@ -1,21 +0,0 @@
-wyckoffs:
-- "a"
-- "a"
-- "a"
-- "a"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
diff --git a/test/functional/python/ref/orthorhombic/POSCAR-072-ref b/test/functional/python/ref/orthorhombic/POSCAR-072-ref
deleted file mode 100644
index e9eb49126..000000000
--- a/test/functional/python/ref/orthorhombic/POSCAR-072-ref
+++ /dev/null
@@ -1,45 +0,0 @@
-wyckoffs:
-- "j"
-- "j"
-- "f"
-- "j"
-- "f"
-- "j"
-- "j"
-- "f"
-- "j"
-- "j"
-- "f"
-- "f"
-- "f"
-- "j"
-- "f"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "f"
-- "j"
-- "j"
-- "j"
-- "j"
-- "a"
-- "a"
-- "j"
-- "j"
-- "a"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "a"
-- "j"
-- "j"
-- "j"
-- "j"
diff --git a/test/functional/python/ref/orthorhombic/POSCAR-073-2-ref b/test/functional/python/ref/orthorhombic/POSCAR-073-2-ref
deleted file mode 100644
index d9b22b344..000000000
--- a/test/functional/python/ref/orthorhombic/POSCAR-073-2-ref
+++ /dev/null
@@ -1,49 +0,0 @@
-wyckoffs:
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "f"
-- "e"
-- "f"
-- "e"
-- "f"
-- "e"
-- "f"
-- "e"
-- "f"
-- "e"
-- "f"
-- "e"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "e"
-- "f"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
diff --git a/test/functional/python/ref/orthorhombic/POSCAR-073-ref b/test/functional/python/ref/orthorhombic/POSCAR-073-ref
deleted file mode 100644
index 5757385d6..000000000
--- a/test/functional/python/ref/orthorhombic/POSCAR-073-ref
+++ /dev/null
@@ -1,97 +0,0 @@
-wyckoffs:
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "f"
-- "f"
-- "e"
-- "e"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "e"
-- "e"
-- "f"
-- "f"
-- "f"
-- "f"
-- "e"
-- "e"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "e"
-- "e"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "e"
-- "e"
-- "f"
-- "f"
-- "f"
-- "f"
-- "e"
-- "e"
-- "f"
-- "f"
-- "f"
-- "f"
-- "e"
-- "e"
-- "f"
-- "f"
-- "f"
-- "f"
-- "e"
-- "e"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
diff --git a/test/functional/python/ref/orthorhombic/POSCAR-074-2-ref b/test/functional/python/ref/orthorhombic/POSCAR-074-2-ref
deleted file mode 100644
index 08830c674..000000000
--- a/test/functional/python/ref/orthorhombic/POSCAR-074-2-ref
+++ /dev/null
@@ -1,29 +0,0 @@
-wyckoffs:
-- "e"
-- "d"
-- "b"
-- "e"
-- "b"
-- "e"
-- "d"
-- "d"
-- "b"
-- "e"
-- "d"
-- "b"
-- "h"
-- "i"
-- "h"
-- "h"
-- "i"
-- "h"
-- "i"
-- "h"
-- "i"
-- "i"
-- "h"
-- "i"
-- "h"
-- "i"
-- "h"
-- "i"
diff --git a/test/functional/python/ref/orthorhombic/POSCAR-074-ref b/test/functional/python/ref/orthorhombic/POSCAR-074-ref
deleted file mode 100644
index 8d9ea9282..000000000
--- a/test/functional/python/ref/orthorhombic/POSCAR-074-ref
+++ /dev/null
@@ -1,57 +0,0 @@
-wyckoffs:
-- "e"
-- "a"
-- "g"
-- "e"
-- "a"
-- "g"
-- "e"
-- "g"
-- "e"
-- "g"
-- "g"
-- "g"
-- "g"
-- "a"
-- "g"
-- "a"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "e"
-- "e"
-- "h"
-- "j"
-- "e"
-- "e"
-- "h"
-- "j"
-- "e"
-- "e"
-- "h"
-- "j"
-- "e"
-- "e"
-- "h"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "h"
-- "j"
-- "h"
-- "j"
-- "h"
-- "j"
-- "h"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
diff --git a/test/functional/python/ref/orthorhombic/unitcell_16-ref.yaml b/test/functional/python/ref/orthorhombic/unitcell_16-ref.yaml
new file mode 100644
index 000000000..6561cf3ca
--- /dev/null
+++ b/test/functional/python/ref/orthorhombic/unitcell_16-ref.yaml
@@ -0,0 +1,9 @@
+wyckoffs:
+- "u"
+- "u"
+- "u"
+- "u"
+- "u"
+- "u"
+- "u"
+- "u"
diff --git a/test/functional/python/ref/orthorhombic/unitcell_17-ref.yaml b/test/functional/python/ref/orthorhombic/unitcell_17-ref.yaml
new file mode 100644
index 000000000..b62a9f99e
--- /dev/null
+++ b/test/functional/python/ref/orthorhombic/unitcell_17-ref.yaml
@@ -0,0 +1,9 @@
+wyckoffs:
+- "e"
+- "e"
+- "e"
+- "e"
+- "e"
+- "e"
+- "e"
+- "e"
diff --git a/test/functional/python/ref/orthorhombic/unitcell_18-ref.yaml b/test/functional/python/ref/orthorhombic/unitcell_18-ref.yaml
new file mode 100644
index 000000000..0316c8510
--- /dev/null
+++ b/test/functional/python/ref/orthorhombic/unitcell_18-ref.yaml
@@ -0,0 +1,9 @@
+wyckoffs:
+- "c"
+- "c"
+- "c"
+- "c"
+- "c"
+- "c"
+- "c"
+- "c"
diff --git a/test/functional/python/ref/orthorhombic/unitcell_19-ref.yaml b/test/functional/python/ref/orthorhombic/unitcell_19-ref.yaml
new file mode 100644
index 000000000..357cfbc63
--- /dev/null
+++ b/test/functional/python/ref/orthorhombic/unitcell_19-ref.yaml
@@ -0,0 +1,9 @@
+wyckoffs:
+- "a"
+- "a"
+- "a"
+- "a"
+- "a"
+- "a"
+- "a"
+- "a"
diff --git a/test/functional/python/ref/orthorhombic/POSCAR-061-2-ref b/test/functional/python/ref/orthorhombic/unitcell_20-ref.yaml
similarity index 100%
rename from test/functional/python/ref/orthorhombic/POSCAR-061-2-ref
rename to test/functional/python/ref/orthorhombic/unitcell_20-ref.yaml
diff --git a/test/functional/python/ref/orthorhombic/unitcell_21-ref.yaml b/test/functional/python/ref/orthorhombic/unitcell_21-ref.yaml
new file mode 100644
index 000000000..d992a6c1a
--- /dev/null
+++ b/test/functional/python/ref/orthorhombic/unitcell_21-ref.yaml
@@ -0,0 +1,17 @@
+wyckoffs:
+- "l"
+- "l"
+- "l"
+- "l"
+- "l"
+- "l"
+- "l"
+- "l"
+- "l"
+- "l"
+- "l"
+- "l"
+- "l"
+- "l"
+- "l"
+- "l"
diff --git a/test/functional/python/ref/orthorhombic/unitcell_22-ref.yaml b/test/functional/python/ref/orthorhombic/unitcell_22-ref.yaml
new file mode 100644
index 000000000..7804f90b6
--- /dev/null
+++ b/test/functional/python/ref/orthorhombic/unitcell_22-ref.yaml
@@ -0,0 +1,33 @@
+wyckoffs:
+- "k"
+- "k"
+- "k"
+- "k"
+- "k"
+- "k"
+- "k"
+- "k"
+- "k"
+- "k"
+- "k"
+- "k"
+- "k"
+- "k"
+- "k"
+- "k"
+- "k"
+- "k"
+- "k"
+- "k"
+- "k"
+- "k"
+- "k"
+- "k"
+- "k"
+- "k"
+- "k"
+- "k"
+- "k"
+- "k"
+- "k"
+- "k"
diff --git a/test/functional/python/ref/orthorhombic/unitcell_23-ref.yaml b/test/functional/python/ref/orthorhombic/unitcell_23-ref.yaml
new file mode 100644
index 000000000..7a14b8d54
--- /dev/null
+++ b/test/functional/python/ref/orthorhombic/unitcell_23-ref.yaml
@@ -0,0 +1,17 @@
+wyckoffs:
+- "k"
+- "k"
+- "k"
+- "k"
+- "k"
+- "k"
+- "k"
+- "k"
+- "k"
+- "k"
+- "k"
+- "k"
+- "k"
+- "k"
+- "k"
+- "k"
diff --git a/test/functional/python/ref/orthorhombic/unitcell_24-ref.yaml b/test/functional/python/ref/orthorhombic/unitcell_24-ref.yaml
new file mode 100644
index 000000000..f6398c0e9
--- /dev/null
+++ b/test/functional/python/ref/orthorhombic/unitcell_24-ref.yaml
@@ -0,0 +1,17 @@
+wyckoffs:
+- "d"
+- "d"
+- "d"
+- "d"
+- "d"
+- "d"
+- "d"
+- "d"
+- "d"
+- "d"
+- "d"
+- "d"
+- "d"
+- "d"
+- "d"
+- "d"
diff --git a/test/functional/python/ref/orthorhombic/unitcell_25-ref.yaml b/test/functional/python/ref/orthorhombic/unitcell_25-ref.yaml
new file mode 100644
index 000000000..f905b0517
--- /dev/null
+++ b/test/functional/python/ref/orthorhombic/unitcell_25-ref.yaml
@@ -0,0 +1,9 @@
+wyckoffs:
+- "i"
+- "i"
+- "i"
+- "i"
+- "i"
+- "i"
+- "i"
+- "i"
diff --git a/test/functional/python/ref/orthorhombic/unitcell_26-ref.yaml b/test/functional/python/ref/orthorhombic/unitcell_26-ref.yaml
new file mode 100644
index 000000000..0316c8510
--- /dev/null
+++ b/test/functional/python/ref/orthorhombic/unitcell_26-ref.yaml
@@ -0,0 +1,9 @@
+wyckoffs:
+- "c"
+- "c"
+- "c"
+- "c"
+- "c"
+- "c"
+- "c"
+- "c"
diff --git a/test/functional/python/ref/orthorhombic/unitcell_27-ref.yaml b/test/functional/python/ref/orthorhombic/unitcell_27-ref.yaml
new file mode 100644
index 000000000..b62a9f99e
--- /dev/null
+++ b/test/functional/python/ref/orthorhombic/unitcell_27-ref.yaml
@@ -0,0 +1,9 @@
+wyckoffs:
+- "e"
+- "e"
+- "e"
+- "e"
+- "e"
+- "e"
+- "e"
+- "e"
diff --git a/test/functional/python/ref/orthorhombic/unitcell_28-ref.yaml b/test/functional/python/ref/orthorhombic/unitcell_28-ref.yaml
new file mode 100644
index 000000000..ecbf38041
--- /dev/null
+++ b/test/functional/python/ref/orthorhombic/unitcell_28-ref.yaml
@@ -0,0 +1,9 @@
+wyckoffs:
+- "d"
+- "d"
+- "d"
+- "d"
+- "d"
+- "d"
+- "d"
+- "d"
diff --git a/test/functional/python/ref/orthorhombic/unitcell_29-ref.yaml b/test/functional/python/ref/orthorhombic/unitcell_29-ref.yaml
new file mode 100644
index 000000000..357cfbc63
--- /dev/null
+++ b/test/functional/python/ref/orthorhombic/unitcell_29-ref.yaml
@@ -0,0 +1,9 @@
+wyckoffs:
+- "a"
+- "a"
+- "a"
+- "a"
+- "a"
+- "a"
+- "a"
+- "a"
diff --git a/test/functional/python/ref/orthorhombic/unitcell_30-ref.yaml b/test/functional/python/ref/orthorhombic/unitcell_30-ref.yaml
new file mode 100644
index 000000000..0316c8510
--- /dev/null
+++ b/test/functional/python/ref/orthorhombic/unitcell_30-ref.yaml
@@ -0,0 +1,9 @@
+wyckoffs:
+- "c"
+- "c"
+- "c"
+- "c"
+- "c"
+- "c"
+- "c"
+- "c"
diff --git a/test/functional/python/ref/orthorhombic/unitcell_31-ref.yaml b/test/functional/python/ref/orthorhombic/unitcell_31-ref.yaml
new file mode 100644
index 000000000..c25b122c8
--- /dev/null
+++ b/test/functional/python/ref/orthorhombic/unitcell_31-ref.yaml
@@ -0,0 +1,9 @@
+wyckoffs:
+- "b"
+- "b"
+- "b"
+- "b"
+- "b"
+- "b"
+- "b"
+- "b"
diff --git a/test/functional/python/ref/orthorhombic/unitcell_32-ref.yaml b/test/functional/python/ref/orthorhombic/unitcell_32-ref.yaml
new file mode 100644
index 000000000..0316c8510
--- /dev/null
+++ b/test/functional/python/ref/orthorhombic/unitcell_32-ref.yaml
@@ -0,0 +1,9 @@
+wyckoffs:
+- "c"
+- "c"
+- "c"
+- "c"
+- "c"
+- "c"
+- "c"
+- "c"
diff --git a/test/functional/python/ref/orthorhombic/unitcell_33-ref.yaml b/test/functional/python/ref/orthorhombic/unitcell_33-ref.yaml
new file mode 100644
index 000000000..357cfbc63
--- /dev/null
+++ b/test/functional/python/ref/orthorhombic/unitcell_33-ref.yaml
@@ -0,0 +1,9 @@
+wyckoffs:
+- "a"
+- "a"
+- "a"
+- "a"
+- "a"
+- "a"
+- "a"
+- "a"
diff --git a/test/functional/python/ref/orthorhombic/unitcell_34-ref.yaml b/test/functional/python/ref/orthorhombic/unitcell_34-ref.yaml
new file mode 100644
index 000000000..0316c8510
--- /dev/null
+++ b/test/functional/python/ref/orthorhombic/unitcell_34-ref.yaml
@@ -0,0 +1,9 @@
+wyckoffs:
+- "c"
+- "c"
+- "c"
+- "c"
+- "c"
+- "c"
+- "c"
+- "c"
diff --git a/test/functional/python/ref/orthorhombic/unitcell_35-ref.yaml b/test/functional/python/ref/orthorhombic/unitcell_35-ref.yaml
new file mode 100644
index 000000000..e7dac250b
--- /dev/null
+++ b/test/functional/python/ref/orthorhombic/unitcell_35-ref.yaml
@@ -0,0 +1,17 @@
+wyckoffs:
+- "f"
+- "f"
+- "f"
+- "f"
+- "f"
+- "f"
+- "f"
+- "f"
+- "f"
+- "f"
+- "f"
+- "f"
+- "f"
+- "f"
+- "f"
+- "f"
diff --git a/test/functional/python/ref/orthorhombic/unitcell_36-ref.yaml b/test/functional/python/ref/orthorhombic/unitcell_36-ref.yaml
new file mode 100644
index 000000000..18b89487d
--- /dev/null
+++ b/test/functional/python/ref/orthorhombic/unitcell_36-ref.yaml
@@ -0,0 +1,17 @@
+wyckoffs:
+- "b"
+- "b"
+- "b"
+- "b"
+- "b"
+- "b"
+- "b"
+- "b"
+- "b"
+- "b"
+- "b"
+- "b"
+- "b"
+- "b"
+- "b"
+- "b"
diff --git a/test/functional/python/ref/orthorhombic/unitcell_37-ref.yaml b/test/functional/python/ref/orthorhombic/unitcell_37-ref.yaml
new file mode 100644
index 000000000..f6398c0e9
--- /dev/null
+++ b/test/functional/python/ref/orthorhombic/unitcell_37-ref.yaml
@@ -0,0 +1,17 @@
+wyckoffs:
+- "d"
+- "d"
+- "d"
+- "d"
+- "d"
+- "d"
+- "d"
+- "d"
+- "d"
+- "d"
+- "d"
+- "d"
+- "d"
+- "d"
+- "d"
+- "d"
diff --git a/test/functional/python/ref/orthorhombic/unitcell_38-ref.yaml b/test/functional/python/ref/orthorhombic/unitcell_38-ref.yaml
new file mode 100644
index 000000000..e7dac250b
--- /dev/null
+++ b/test/functional/python/ref/orthorhombic/unitcell_38-ref.yaml
@@ -0,0 +1,17 @@
+wyckoffs:
+- "f"
+- "f"
+- "f"
+- "f"
+- "f"
+- "f"
+- "f"
+- "f"
+- "f"
+- "f"
+- "f"
+- "f"
+- "f"
+- "f"
+- "f"
+- "f"
diff --git a/test/functional/python/ref/orthorhombic/unitcell_39-ref.yaml b/test/functional/python/ref/orthorhombic/unitcell_39-ref.yaml
new file mode 100644
index 000000000..f6398c0e9
--- /dev/null
+++ b/test/functional/python/ref/orthorhombic/unitcell_39-ref.yaml
@@ -0,0 +1,17 @@
+wyckoffs:
+- "d"
+- "d"
+- "d"
+- "d"
+- "d"
+- "d"
+- "d"
+- "d"
+- "d"
+- "d"
+- "d"
+- "d"
+- "d"
+- "d"
+- "d"
+- "d"
diff --git a/test/functional/python/ref/orthorhombic/unitcell_40-ref.yaml b/test/functional/python/ref/orthorhombic/unitcell_40-ref.yaml
new file mode 100644
index 000000000..2fc12caf4
--- /dev/null
+++ b/test/functional/python/ref/orthorhombic/unitcell_40-ref.yaml
@@ -0,0 +1,17 @@
+wyckoffs:
+- "c"
+- "c"
+- "c"
+- "c"
+- "c"
+- "c"
+- "c"
+- "c"
+- "c"
+- "c"
+- "c"
+- "c"
+- "c"
+- "c"
+- "c"
+- "c"
diff --git a/test/functional/python/ref/orthorhombic/unitcell_41-ref.yaml b/test/functional/python/ref/orthorhombic/unitcell_41-ref.yaml
new file mode 100644
index 000000000..18b89487d
--- /dev/null
+++ b/test/functional/python/ref/orthorhombic/unitcell_41-ref.yaml
@@ -0,0 +1,17 @@
+wyckoffs:
+- "b"
+- "b"
+- "b"
+- "b"
+- "b"
+- "b"
+- "b"
+- "b"
+- "b"
+- "b"
+- "b"
+- "b"
+- "b"
+- "b"
+- "b"
+- "b"
diff --git a/test/functional/python/ref/monoclinic/POSCAR-014-2-ref b/test/functional/python/ref/orthorhombic/unitcell_42-ref.yaml
similarity index 100%
rename from test/functional/python/ref/monoclinic/POSCAR-014-2-ref
rename to test/functional/python/ref/orthorhombic/unitcell_42-ref.yaml
diff --git a/test/functional/python/ref/orthorhombic/unitcell_43-ref.yaml b/test/functional/python/ref/orthorhombic/unitcell_43-ref.yaml
new file mode 100644
index 000000000..0bf6579a9
--- /dev/null
+++ b/test/functional/python/ref/orthorhombic/unitcell_43-ref.yaml
@@ -0,0 +1,33 @@
+wyckoffs:
+- "b"
+- "b"
+- "b"
+- "b"
+- "b"
+- "b"
+- "b"
+- "b"
+- "b"
+- "b"
+- "b"
+- "b"
+- "b"
+- "b"
+- "b"
+- "b"
+- "b"
+- "b"
+- "b"
+- "b"
+- "b"
+- "b"
+- "b"
+- "b"
+- "b"
+- "b"
+- "b"
+- "b"
+- "b"
+- "b"
+- "b"
+- "b"
diff --git a/test/functional/python/ref/orthorhombic/unitcell_44-ref.yaml b/test/functional/python/ref/orthorhombic/unitcell_44-ref.yaml
new file mode 100644
index 000000000..e2bab0588
--- /dev/null
+++ b/test/functional/python/ref/orthorhombic/unitcell_44-ref.yaml
@@ -0,0 +1,17 @@
+wyckoffs:
+- "e"
+- "e"
+- "e"
+- "e"
+- "e"
+- "e"
+- "e"
+- "e"
+- "e"
+- "e"
+- "e"
+- "e"
+- "e"
+- "e"
+- "e"
+- "e"
diff --git a/test/functional/python/ref/orthorhombic/unitcell_45-ref.yaml b/test/functional/python/ref/orthorhombic/unitcell_45-ref.yaml
new file mode 100644
index 000000000..2fc12caf4
--- /dev/null
+++ b/test/functional/python/ref/orthorhombic/unitcell_45-ref.yaml
@@ -0,0 +1,17 @@
+wyckoffs:
+- "c"
+- "c"
+- "c"
+- "c"
+- "c"
+- "c"
+- "c"
+- "c"
+- "c"
+- "c"
+- "c"
+- "c"
+- "c"
+- "c"
+- "c"
+- "c"
diff --git a/test/functional/python/ref/orthorhombic/unitcell_46-ref.yaml b/test/functional/python/ref/orthorhombic/unitcell_46-ref.yaml
new file mode 100644
index 000000000..2fc12caf4
--- /dev/null
+++ b/test/functional/python/ref/orthorhombic/unitcell_46-ref.yaml
@@ -0,0 +1,17 @@
+wyckoffs:
+- "c"
+- "c"
+- "c"
+- "c"
+- "c"
+- "c"
+- "c"
+- "c"
+- "c"
+- "c"
+- "c"
+- "c"
+- "c"
+- "c"
+- "c"
+- "c"
diff --git a/test/functional/python/ref/orthorhombic/unitcell_47-ref.yaml b/test/functional/python/ref/orthorhombic/unitcell_47-ref.yaml
new file mode 100644
index 000000000..6146e1534
--- /dev/null
+++ b/test/functional/python/ref/orthorhombic/unitcell_47-ref.yaml
@@ -0,0 +1,17 @@
+wyckoffs:
+- "A"
+- "A"
+- "A"
+- "A"
+- "A"
+- "A"
+- "A"
+- "A"
+- "A"
+- "A"
+- "A"
+- "A"
+- "A"
+- "A"
+- "A"
+- "A"
diff --git a/test/functional/python/ref/orthorhombic/unitcell_48-ref.yaml b/test/functional/python/ref/orthorhombic/unitcell_48-ref.yaml
new file mode 100644
index 000000000..29a7c414e
--- /dev/null
+++ b/test/functional/python/ref/orthorhombic/unitcell_48-ref.yaml
@@ -0,0 +1,17 @@
+wyckoffs:
+- "m"
+- "m"
+- "m"
+- "m"
+- "m"
+- "m"
+- "m"
+- "m"
+- "m"
+- "m"
+- "m"
+- "m"
+- "m"
+- "m"
+- "m"
+- "m"
diff --git a/test/functional/python/ref/orthorhombic/unitcell_49-ref.yaml b/test/functional/python/ref/orthorhombic/unitcell_49-ref.yaml
new file mode 100644
index 000000000..f3882d1d1
--- /dev/null
+++ b/test/functional/python/ref/orthorhombic/unitcell_49-ref.yaml
@@ -0,0 +1,17 @@
+wyckoffs:
+- "r"
+- "r"
+- "r"
+- "r"
+- "r"
+- "r"
+- "r"
+- "r"
+- "r"
+- "r"
+- "r"
+- "r"
+- "r"
+- "r"
+- "r"
+- "r"
diff --git a/test/functional/python/ref/orthorhombic/unitcell_50-ref.yaml b/test/functional/python/ref/orthorhombic/unitcell_50-ref.yaml
new file mode 100644
index 000000000..29a7c414e
--- /dev/null
+++ b/test/functional/python/ref/orthorhombic/unitcell_50-ref.yaml
@@ -0,0 +1,17 @@
+wyckoffs:
+- "m"
+- "m"
+- "m"
+- "m"
+- "m"
+- "m"
+- "m"
+- "m"
+- "m"
+- "m"
+- "m"
+- "m"
+- "m"
+- "m"
+- "m"
+- "m"
diff --git a/test/functional/python/ref/orthorhombic/unitcell_51-ref.yaml b/test/functional/python/ref/orthorhombic/unitcell_51-ref.yaml
new file mode 100644
index 000000000..d992a6c1a
--- /dev/null
+++ b/test/functional/python/ref/orthorhombic/unitcell_51-ref.yaml
@@ -0,0 +1,17 @@
+wyckoffs:
+- "l"
+- "l"
+- "l"
+- "l"
+- "l"
+- "l"
+- "l"
+- "l"
+- "l"
+- "l"
+- "l"
+- "l"
+- "l"
+- "l"
+- "l"
+- "l"
diff --git a/test/functional/python/ref/orthorhombic/unitcell_52-ref.yaml b/test/functional/python/ref/orthorhombic/unitcell_52-ref.yaml
new file mode 100644
index 000000000..e2bab0588
--- /dev/null
+++ b/test/functional/python/ref/orthorhombic/unitcell_52-ref.yaml
@@ -0,0 +1,17 @@
+wyckoffs:
+- "e"
+- "e"
+- "e"
+- "e"
+- "e"
+- "e"
+- "e"
+- "e"
+- "e"
+- "e"
+- "e"
+- "e"
+- "e"
+- "e"
+- "e"
+- "e"
diff --git a/test/functional/python/ref/orthorhombic/unitcell_53-ref.yaml b/test/functional/python/ref/orthorhombic/unitcell_53-ref.yaml
new file mode 100644
index 000000000..b5b2cb392
--- /dev/null
+++ b/test/functional/python/ref/orthorhombic/unitcell_53-ref.yaml
@@ -0,0 +1,17 @@
+wyckoffs:
+- "i"
+- "i"
+- "i"
+- "i"
+- "i"
+- "i"
+- "i"
+- "i"
+- "i"
+- "i"
+- "i"
+- "i"
+- "i"
+- "i"
+- "i"
+- "i"
diff --git a/test/functional/python/ref/orthorhombic/unitcell_54-ref.yaml b/test/functional/python/ref/orthorhombic/unitcell_54-ref.yaml
new file mode 100644
index 000000000..e7dac250b
--- /dev/null
+++ b/test/functional/python/ref/orthorhombic/unitcell_54-ref.yaml
@@ -0,0 +1,17 @@
+wyckoffs:
+- "f"
+- "f"
+- "f"
+- "f"
+- "f"
+- "f"
+- "f"
+- "f"
+- "f"
+- "f"
+- "f"
+- "f"
+- "f"
+- "f"
+- "f"
+- "f"
diff --git a/test/functional/python/ref/orthorhombic/unitcell_55-ref.yaml b/test/functional/python/ref/orthorhombic/unitcell_55-ref.yaml
new file mode 100644
index 000000000..b5b2cb392
--- /dev/null
+++ b/test/functional/python/ref/orthorhombic/unitcell_55-ref.yaml
@@ -0,0 +1,17 @@
+wyckoffs:
+- "i"
+- "i"
+- "i"
+- "i"
+- "i"
+- "i"
+- "i"
+- "i"
+- "i"
+- "i"
+- "i"
+- "i"
+- "i"
+- "i"
+- "i"
+- "i"
diff --git a/test/functional/python/ref/orthorhombic/unitcell_56-ref.yaml b/test/functional/python/ref/orthorhombic/unitcell_56-ref.yaml
new file mode 100644
index 000000000..e2bab0588
--- /dev/null
+++ b/test/functional/python/ref/orthorhombic/unitcell_56-ref.yaml
@@ -0,0 +1,17 @@
+wyckoffs:
+- "e"
+- "e"
+- "e"
+- "e"
+- "e"
+- "e"
+- "e"
+- "e"
+- "e"
+- "e"
+- "e"
+- "e"
+- "e"
+- "e"
+- "e"
+- "e"
diff --git a/test/functional/python/ref/orthorhombic/unitcell_57-ref.yaml b/test/functional/python/ref/orthorhombic/unitcell_57-ref.yaml
new file mode 100644
index 000000000..e2bab0588
--- /dev/null
+++ b/test/functional/python/ref/orthorhombic/unitcell_57-ref.yaml
@@ -0,0 +1,17 @@
+wyckoffs:
+- "e"
+- "e"
+- "e"
+- "e"
+- "e"
+- "e"
+- "e"
+- "e"
+- "e"
+- "e"
+- "e"
+- "e"
+- "e"
+- "e"
+- "e"
+- "e"
diff --git a/test/functional/python/ref/orthorhombic/unitcell_58-ref.yaml b/test/functional/python/ref/orthorhombic/unitcell_58-ref.yaml
new file mode 100644
index 000000000..e30aca719
--- /dev/null
+++ b/test/functional/python/ref/orthorhombic/unitcell_58-ref.yaml
@@ -0,0 +1,17 @@
+wyckoffs:
+- "h"
+- "h"
+- "h"
+- "h"
+- "h"
+- "h"
+- "h"
+- "h"
+- "h"
+- "h"
+- "h"
+- "h"
+- "h"
+- "h"
+- "h"
+- "h"
diff --git a/test/functional/python/ref/tetragonal/POSCAR-137-ref b/test/functional/python/ref/orthorhombic/unitcell_59-ref.yaml
similarity index 100%
rename from test/functional/python/ref/tetragonal/POSCAR-137-ref
rename to test/functional/python/ref/orthorhombic/unitcell_59-ref.yaml
diff --git a/test/functional/python/ref/orthorhombic/unitcell_60-ref.yaml b/test/functional/python/ref/orthorhombic/unitcell_60-ref.yaml
new file mode 100644
index 000000000..f6398c0e9
--- /dev/null
+++ b/test/functional/python/ref/orthorhombic/unitcell_60-ref.yaml
@@ -0,0 +1,17 @@
+wyckoffs:
+- "d"
+- "d"
+- "d"
+- "d"
+- "d"
+- "d"
+- "d"
+- "d"
+- "d"
+- "d"
+- "d"
+- "d"
+- "d"
+- "d"
+- "d"
+- "d"
diff --git a/test/functional/python/ref/orthorhombic/unitcell_61-ref.yaml b/test/functional/python/ref/orthorhombic/unitcell_61-ref.yaml
new file mode 100644
index 000000000..2fc12caf4
--- /dev/null
+++ b/test/functional/python/ref/orthorhombic/unitcell_61-ref.yaml
@@ -0,0 +1,17 @@
+wyckoffs:
+- "c"
+- "c"
+- "c"
+- "c"
+- "c"
+- "c"
+- "c"
+- "c"
+- "c"
+- "c"
+- "c"
+- "c"
+- "c"
+- "c"
+- "c"
+- "c"
diff --git a/test/functional/python/ref/orthorhombic/unitcell_62-ref.yaml b/test/functional/python/ref/orthorhombic/unitcell_62-ref.yaml
new file mode 100644
index 000000000..f6398c0e9
--- /dev/null
+++ b/test/functional/python/ref/orthorhombic/unitcell_62-ref.yaml
@@ -0,0 +1,17 @@
+wyckoffs:
+- "d"
+- "d"
+- "d"
+- "d"
+- "d"
+- "d"
+- "d"
+- "d"
+- "d"
+- "d"
+- "d"
+- "d"
+- "d"
+- "d"
+- "d"
+- "d"
diff --git a/test/functional/python/ref/orthorhombic/unitcell_63-ref.yaml b/test/functional/python/ref/orthorhombic/unitcell_63-ref.yaml
new file mode 100644
index 000000000..c454581b0
--- /dev/null
+++ b/test/functional/python/ref/orthorhombic/unitcell_63-ref.yaml
@@ -0,0 +1,33 @@
+wyckoffs:
+- "h"
+- "h"
+- "h"
+- "h"
+- "h"
+- "h"
+- "h"
+- "h"
+- "h"
+- "h"
+- "h"
+- "h"
+- "h"
+- "h"
+- "h"
+- "h"
+- "h"
+- "h"
+- "h"
+- "h"
+- "h"
+- "h"
+- "h"
+- "h"
+- "h"
+- "h"
+- "h"
+- "h"
+- "h"
+- "h"
+- "h"
+- "h"
diff --git a/test/functional/python/ref/tetragonal/POSCAR-086-ref b/test/functional/python/ref/orthorhombic/unitcell_64-ref.yaml
similarity index 100%
rename from test/functional/python/ref/tetragonal/POSCAR-086-ref
rename to test/functional/python/ref/orthorhombic/unitcell_64-ref.yaml
diff --git a/test/functional/python/ref/orthorhombic/unitcell_65-ref.yaml b/test/functional/python/ref/orthorhombic/unitcell_65-ref.yaml
new file mode 100644
index 000000000..80439d093
--- /dev/null
+++ b/test/functional/python/ref/orthorhombic/unitcell_65-ref.yaml
@@ -0,0 +1,33 @@
+wyckoffs:
+- "r"
+- "r"
+- "r"
+- "r"
+- "r"
+- "r"
+- "r"
+- "r"
+- "r"
+- "r"
+- "r"
+- "r"
+- "r"
+- "r"
+- "r"
+- "r"
+- "r"
+- "r"
+- "r"
+- "r"
+- "r"
+- "r"
+- "r"
+- "r"
+- "r"
+- "r"
+- "r"
+- "r"
+- "r"
+- "r"
+- "r"
+- "r"
diff --git a/test/functional/python/ref/orthorhombic/unitcell_66-ref.yaml b/test/functional/python/ref/orthorhombic/unitcell_66-ref.yaml
new file mode 100644
index 000000000..936450c08
--- /dev/null
+++ b/test/functional/python/ref/orthorhombic/unitcell_66-ref.yaml
@@ -0,0 +1,33 @@
+wyckoffs:
+- "m"
+- "m"
+- "m"
+- "m"
+- "m"
+- "m"
+- "m"
+- "m"
+- "m"
+- "m"
+- "m"
+- "m"
+- "m"
+- "m"
+- "m"
+- "m"
+- "m"
+- "m"
+- "m"
+- "m"
+- "m"
+- "m"
+- "m"
+- "m"
+- "m"
+- "m"
+- "m"
+- "m"
+- "m"
+- "m"
+- "m"
+- "m"
diff --git a/test/functional/python/ref/orthorhombic/unitcell_67-ref.yaml b/test/functional/python/ref/orthorhombic/unitcell_67-ref.yaml
new file mode 100644
index 000000000..78c498934
--- /dev/null
+++ b/test/functional/python/ref/orthorhombic/unitcell_67-ref.yaml
@@ -0,0 +1,33 @@
+wyckoffs:
+- "o"
+- "o"
+- "o"
+- "o"
+- "o"
+- "o"
+- "o"
+- "o"
+- "o"
+- "o"
+- "o"
+- "o"
+- "o"
+- "o"
+- "o"
+- "o"
+- "o"
+- "o"
+- "o"
+- "o"
+- "o"
+- "o"
+- "o"
+- "o"
+- "o"
+- "o"
+- "o"
+- "o"
+- "o"
+- "o"
+- "o"
+- "o"
diff --git a/test/functional/python/ref/orthorhombic/unitcell_68-ref.yaml b/test/functional/python/ref/orthorhombic/unitcell_68-ref.yaml
new file mode 100644
index 000000000..05837b8cc
--- /dev/null
+++ b/test/functional/python/ref/orthorhombic/unitcell_68-ref.yaml
@@ -0,0 +1,33 @@
+wyckoffs:
+- "i"
+- "i"
+- "i"
+- "i"
+- "i"
+- "i"
+- "i"
+- "i"
+- "i"
+- "i"
+- "i"
+- "i"
+- "i"
+- "i"
+- "i"
+- "i"
+- "i"
+- "i"
+- "i"
+- "i"
+- "i"
+- "i"
+- "i"
+- "i"
+- "i"
+- "i"
+- "i"
+- "i"
+- "i"
+- "i"
+- "i"
+- "i"
diff --git a/test/functional/python/ref/orthorhombic/unitcell_69-ref.yaml b/test/functional/python/ref/orthorhombic/unitcell_69-ref.yaml
new file mode 100644
index 000000000..ebaf8fefb
--- /dev/null
+++ b/test/functional/python/ref/orthorhombic/unitcell_69-ref.yaml
@@ -0,0 +1,65 @@
+wyckoffs:
+- "p"
+- "p"
+- "p"
+- "p"
+- "p"
+- "p"
+- "p"
+- "p"
+- "p"
+- "p"
+- "p"
+- "p"
+- "p"
+- "p"
+- "p"
+- "p"
+- "p"
+- "p"
+- "p"
+- "p"
+- "p"
+- "p"
+- "p"
+- "p"
+- "p"
+- "p"
+- "p"
+- "p"
+- "p"
+- "p"
+- "p"
+- "p"
+- "p"
+- "p"
+- "p"
+- "p"
+- "p"
+- "p"
+- "p"
+- "p"
+- "p"
+- "p"
+- "p"
+- "p"
+- "p"
+- "p"
+- "p"
+- "p"
+- "p"
+- "p"
+- "p"
+- "p"
+- "p"
+- "p"
+- "p"
+- "p"
+- "p"
+- "p"
+- "p"
+- "p"
+- "p"
+- "p"
+- "p"
+- "p"
diff --git a/test/functional/python/ref/orthorhombic/unitcell_70-ref.yaml b/test/functional/python/ref/orthorhombic/unitcell_70-ref.yaml
new file mode 100644
index 000000000..2549d8e48
--- /dev/null
+++ b/test/functional/python/ref/orthorhombic/unitcell_70-ref.yaml
@@ -0,0 +1,65 @@
+wyckoffs:
+- "h"
+- "h"
+- "h"
+- "h"
+- "h"
+- "h"
+- "h"
+- "h"
+- "h"
+- "h"
+- "h"
+- "h"
+- "h"
+- "h"
+- "h"
+- "h"
+- "h"
+- "h"
+- "h"
+- "h"
+- "h"
+- "h"
+- "h"
+- "h"
+- "h"
+- "h"
+- "h"
+- "h"
+- "h"
+- "h"
+- "h"
+- "h"
+- "h"
+- "h"
+- "h"
+- "h"
+- "h"
+- "h"
+- "h"
+- "h"
+- "h"
+- "h"
+- "h"
+- "h"
+- "h"
+- "h"
+- "h"
+- "h"
+- "h"
+- "h"
+- "h"
+- "h"
+- "h"
+- "h"
+- "h"
+- "h"
+- "h"
+- "h"
+- "h"
+- "h"
+- "h"
+- "h"
+- "h"
+- "h"
diff --git a/test/functional/python/ref/orthorhombic/unitcell_71-ref.yaml b/test/functional/python/ref/orthorhombic/unitcell_71-ref.yaml
new file mode 100644
index 000000000..78c498934
--- /dev/null
+++ b/test/functional/python/ref/orthorhombic/unitcell_71-ref.yaml
@@ -0,0 +1,33 @@
+wyckoffs:
+- "o"
+- "o"
+- "o"
+- "o"
+- "o"
+- "o"
+- "o"
+- "o"
+- "o"
+- "o"
+- "o"
+- "o"
+- "o"
+- "o"
+- "o"
+- "o"
+- "o"
+- "o"
+- "o"
+- "o"
+- "o"
+- "o"
+- "o"
+- "o"
+- "o"
+- "o"
+- "o"
+- "o"
+- "o"
+- "o"
+- "o"
+- "o"
diff --git a/test/functional/python/ref/orthorhombic/unitcell_72-ref.yaml b/test/functional/python/ref/orthorhombic/unitcell_72-ref.yaml
new file mode 100644
index 000000000..7804f90b6
--- /dev/null
+++ b/test/functional/python/ref/orthorhombic/unitcell_72-ref.yaml
@@ -0,0 +1,33 @@
+wyckoffs:
+- "k"
+- "k"
+- "k"
+- "k"
+- "k"
+- "k"
+- "k"
+- "k"
+- "k"
+- "k"
+- "k"
+- "k"
+- "k"
+- "k"
+- "k"
+- "k"
+- "k"
+- "k"
+- "k"
+- "k"
+- "k"
+- "k"
+- "k"
+- "k"
+- "k"
+- "k"
+- "k"
+- "k"
+- "k"
+- "k"
+- "k"
+- "k"
diff --git a/test/functional/python/ref/orthorhombic/unitcell_73-ref.yaml b/test/functional/python/ref/orthorhombic/unitcell_73-ref.yaml
new file mode 100644
index 000000000..da922d43f
--- /dev/null
+++ b/test/functional/python/ref/orthorhombic/unitcell_73-ref.yaml
@@ -0,0 +1,33 @@
+wyckoffs:
+- "f"
+- "f"
+- "f"
+- "f"
+- "f"
+- "f"
+- "f"
+- "f"
+- "f"
+- "f"
+- "f"
+- "f"
+- "f"
+- "f"
+- "f"
+- "f"
+- "f"
+- "f"
+- "f"
+- "f"
+- "f"
+- "f"
+- "f"
+- "f"
+- "f"
+- "f"
+- "f"
+- "f"
+- "f"
+- "f"
+- "f"
+- "f"
diff --git a/test/functional/python/ref/orthorhombic/unitcell_74-ref.yaml b/test/functional/python/ref/orthorhombic/unitcell_74-ref.yaml
new file mode 100644
index 000000000..453c03911
--- /dev/null
+++ b/test/functional/python/ref/orthorhombic/unitcell_74-ref.yaml
@@ -0,0 +1,33 @@
+wyckoffs:
+- "j"
+- "j"
+- "j"
+- "j"
+- "j"
+- "j"
+- "j"
+- "j"
+- "j"
+- "j"
+- "j"
+- "j"
+- "j"
+- "j"
+- "j"
+- "j"
+- "j"
+- "j"
+- "j"
+- "j"
+- "j"
+- "j"
+- "j"
+- "j"
+- "j"
+- "j"
+- "j"
+- "j"
+- "j"
+- "j"
+- "j"
+- "j"
diff --git a/test/functional/python/ref/tetragonal/POSCAR-075-2-ref b/test/functional/python/ref/tetragonal/POSCAR-075-2-ref
deleted file mode 100644
index b5c98e464..000000000
--- a/test/functional/python/ref/tetragonal/POSCAR-075-2-ref
+++ /dev/null
@@ -1,61 +0,0 @@
-wyckoffs:
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
diff --git a/test/functional/python/ref/tetragonal/POSCAR-075-ref b/test/functional/python/ref/tetragonal/POSCAR-075-ref
deleted file mode 100644
index 3c43346bd..000000000
--- a/test/functional/python/ref/tetragonal/POSCAR-075-ref
+++ /dev/null
@@ -1,95 +0,0 @@
-wyckoffs:
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "c"
-- "d"
-- "d"
-- "d"
-- "c"
diff --git a/test/functional/python/ref/tetragonal/POSCAR-076-2-ref b/test/functional/python/ref/tetragonal/POSCAR-076-2-ref
deleted file mode 100644
index 7059580a7..000000000
--- a/test/functional/python/ref/tetragonal/POSCAR-076-2-ref
+++ /dev/null
@@ -1,37 +0,0 @@
-wyckoffs:
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
diff --git a/test/functional/python/ref/tetragonal/POSCAR-076-ref b/test/functional/python/ref/tetragonal/POSCAR-076-ref
deleted file mode 100644
index a197b55c7..000000000
--- a/test/functional/python/ref/tetragonal/POSCAR-076-ref
+++ /dev/null
@@ -1,17 +0,0 @@
-wyckoffs:
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
diff --git a/test/functional/python/ref/tetragonal/POSCAR-077-2-ref b/test/functional/python/ref/tetragonal/POSCAR-077-2-ref
deleted file mode 100644
index 69f47ee72..000000000
--- a/test/functional/python/ref/tetragonal/POSCAR-077-2-ref
+++ /dev/null
@@ -1,73 +0,0 @@
-wyckoffs:
-- "d"
-- "d"
-- "a"
-- "c"
-- "b"
-- "c"
-- "d"
-- "d"
-- "a"
-- "c"
-- "b"
-- "c"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
diff --git a/test/functional/python/ref/tetragonal/POSCAR-077-3-ref b/test/functional/python/ref/tetragonal/POSCAR-077-3-ref
deleted file mode 100644
index e6fc455c4..000000000
--- a/test/functional/python/ref/tetragonal/POSCAR-077-3-ref
+++ /dev/null
@@ -1,113 +0,0 @@
-wyckoffs:
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "c"
-- "d"
-- "d"
-- "d"
-- "c"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "c"
-- "c"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
diff --git a/test/functional/python/ref/tetragonal/POSCAR-077-ref b/test/functional/python/ref/tetragonal/POSCAR-077-ref
deleted file mode 100644
index e6fc455c4..000000000
--- a/test/functional/python/ref/tetragonal/POSCAR-077-ref
+++ /dev/null
@@ -1,113 +0,0 @@
-wyckoffs:
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "c"
-- "d"
-- "d"
-- "d"
-- "c"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "c"
-- "c"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
diff --git a/test/functional/python/ref/tetragonal/POSCAR-078-2-ref b/test/functional/python/ref/tetragonal/POSCAR-078-2-ref
deleted file mode 100644
index ac6fe57b7..000000000
--- a/test/functional/python/ref/tetragonal/POSCAR-078-2-ref
+++ /dev/null
@@ -1,113 +0,0 @@
-wyckoffs:
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
diff --git a/test/functional/python/ref/tetragonal/POSCAR-078-ref b/test/functional/python/ref/tetragonal/POSCAR-078-ref
deleted file mode 100644
index 849b2c059..000000000
--- a/test/functional/python/ref/tetragonal/POSCAR-078-ref
+++ /dev/null
@@ -1,109 +0,0 @@
-wyckoffs:
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
diff --git a/test/functional/python/ref/tetragonal/POSCAR-079-2-ref b/test/functional/python/ref/tetragonal/POSCAR-079-2-ref
deleted file mode 100644
index 4e7bd50c6..000000000
--- a/test/functional/python/ref/tetragonal/POSCAR-079-2-ref
+++ /dev/null
@@ -1,113 +0,0 @@
-wyckoffs:
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "a"
-- "a"
-- "b"
-- "c"
-- "a"
-- "a"
-- "b"
-- "c"
-- "b"
-- "c"
-- "b"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "a"
-- "a"
-- "c"
-- "c"
-- "b"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "a"
-- "a"
-- "c"
-- "c"
-- "b"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "b"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "b"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
diff --git a/test/functional/python/ref/tetragonal/POSCAR-079-ref b/test/functional/python/ref/tetragonal/POSCAR-079-ref
deleted file mode 100644
index ac952e288..000000000
--- a/test/functional/python/ref/tetragonal/POSCAR-079-ref
+++ /dev/null
@@ -1,29 +0,0 @@
-wyckoffs:
-- "a"
-- "a"
-- "a"
-- "a"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
diff --git a/test/functional/python/ref/tetragonal/POSCAR-080-2-ref b/test/functional/python/ref/tetragonal/POSCAR-080-2-ref
deleted file mode 100644
index 3736f0690..000000000
--- a/test/functional/python/ref/tetragonal/POSCAR-080-2-ref
+++ /dev/null
@@ -1,49 +0,0 @@
-wyckoffs:
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
diff --git a/test/functional/python/ref/tetragonal/POSCAR-080-ref b/test/functional/python/ref/tetragonal/POSCAR-080-ref
deleted file mode 100644
index 607200de2..000000000
--- a/test/functional/python/ref/tetragonal/POSCAR-080-ref
+++ /dev/null
@@ -1,137 +0,0 @@
-wyckoffs:
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "a"
-- "a"
-- "a"
-- "a"
-- "b"
-- "b"
-- "b"
-- "b"
-- "a"
-- "a"
-- "a"
-- "a"
-- "b"
-- "b"
-- "b"
-- "b"
-- "a"
-- "a"
-- "a"
-- "a"
-- "b"
-- "b"
-- "b"
-- "b"
-- "a"
-- "a"
-- "a"
-- "a"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
diff --git a/test/functional/python/ref/tetragonal/POSCAR-081-2-ref b/test/functional/python/ref/tetragonal/POSCAR-081-2-ref
deleted file mode 100644
index 522981a0f..000000000
--- a/test/functional/python/ref/tetragonal/POSCAR-081-2-ref
+++ /dev/null
@@ -1,31 +0,0 @@
-wyckoffs:
-- "g"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "g"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
diff --git a/test/functional/python/ref/tetragonal/POSCAR-081-ref b/test/functional/python/ref/tetragonal/POSCAR-081-ref
deleted file mode 100644
index 1ce2fff90..000000000
--- a/test/functional/python/ref/tetragonal/POSCAR-081-ref
+++ /dev/null
@@ -1,23 +0,0 @@
-wyckoffs:
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "g"
-- "h"
-- "h"
-- "g"
-- "h"
-- "h"
-- "h"
-- "h"
diff --git a/test/functional/python/ref/tetragonal/POSCAR-082-2-ref b/test/functional/python/ref/tetragonal/POSCAR-082-2-ref
deleted file mode 100644
index 3b8cbe7fc..000000000
--- a/test/functional/python/ref/tetragonal/POSCAR-082-2-ref
+++ /dev/null
@@ -1,15 +0,0 @@
-wyckoffs:
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "a"
-- "a"
-- "b"
-- "c"
-- "b"
-- "c"
diff --git a/test/functional/python/ref/tetragonal/POSCAR-082-ref b/test/functional/python/ref/tetragonal/POSCAR-082-ref
deleted file mode 100644
index 72c98b7ad..000000000
--- a/test/functional/python/ref/tetragonal/POSCAR-082-ref
+++ /dev/null
@@ -1,15 +0,0 @@
-wyckoffs:
-- "a"
-- "a"
-- "b"
-- "c"
-- "b"
-- "c"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
diff --git a/test/functional/python/ref/tetragonal/POSCAR-083-2-ref b/test/functional/python/ref/tetragonal/POSCAR-083-2-ref
deleted file mode 100644
index 966ec8493..000000000
--- a/test/functional/python/ref/tetragonal/POSCAR-083-2-ref
+++ /dev/null
@@ -1,41 +0,0 @@
-wyckoffs:
-- "c"
-- "e"
-- "j"
-- "j"
-- "j"
-- "k"
-- "k"
-- "k"
-- "k"
-- "j"
-- "j"
-- "j"
-- "k"
-- "k"
-- "k"
-- "k"
-- "e"
-- "j"
-- "j"
-- "j"
-- "k"
-- "k"
-- "k"
-- "k"
-- "j"
-- "j"
-- "j"
-- "k"
-- "k"
-- "k"
-- "k"
-- "a"
-- "j"
-- "k"
-- "j"
-- "k"
-- "j"
-- "k"
-- "j"
-- "k"
diff --git a/test/functional/python/ref/tetragonal/POSCAR-083-3-ref b/test/functional/python/ref/tetragonal/POSCAR-083-3-ref
deleted file mode 100644
index ff180735e..000000000
--- a/test/functional/python/ref/tetragonal/POSCAR-083-3-ref
+++ /dev/null
@@ -1,41 +0,0 @@
-wyckoffs:
-- "b"
-- "b"
-- "b"
-- "b"
-- "c"
-- "c"
-- "c"
-- "c"
-- "k"
-- "k"
-- "j"
-- "j"
-- "j"
-- "j"
-- "k"
-- "k"
-- "j"
-- "j"
-- "j"
-- "j"
-- "k"
-- "k"
-- "j"
-- "j"
-- "j"
-- "j"
-- "k"
-- "k"
-- "j"
-- "j"
-- "j"
-- "j"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
diff --git a/test/functional/python/ref/tetragonal/POSCAR-083-ref b/test/functional/python/ref/tetragonal/POSCAR-083-ref
deleted file mode 100644
index d605c2330..000000000
--- a/test/functional/python/ref/tetragonal/POSCAR-083-ref
+++ /dev/null
@@ -1,21 +0,0 @@
-wyckoffs:
-- "e"
-- "f"
-- "e"
-- "f"
-- "j"
-- "k"
-- "j"
-- "k"
-- "j"
-- "k"
-- "j"
-- "k"
-- "k"
-- "j"
-- "k"
-- "j"
-- "k"
-- "j"
-- "k"
-- "j"
diff --git a/test/functional/python/ref/tetragonal/POSCAR-084-2-ref b/test/functional/python/ref/tetragonal/POSCAR-084-2-ref
deleted file mode 100644
index d53cff0a3..000000000
--- a/test/functional/python/ref/tetragonal/POSCAR-084-2-ref
+++ /dev/null
@@ -1,21 +0,0 @@
-wyckoffs:
-- "j"
-- "j"
-- "e"
-- "j"
-- "j"
-- "e"
-- "j"
-- "j"
-- "j"
-- "j"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "f"
-- "f"
diff --git a/test/functional/python/ref/tetragonal/POSCAR-084-ref b/test/functional/python/ref/tetragonal/POSCAR-084-ref
deleted file mode 100644
index 5394c2264..000000000
--- a/test/functional/python/ref/tetragonal/POSCAR-084-ref
+++ /dev/null
@@ -1,17 +0,0 @@
-wyckoffs:
-- "e"
-- "c"
-- "j"
-- "j"
-- "j"
-- "e"
-- "c"
-- "j"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
diff --git a/test/functional/python/ref/tetragonal/POSCAR-085-2-ref b/test/functional/python/ref/tetragonal/POSCAR-085-2-ref
deleted file mode 100644
index 30c228122..000000000
--- a/test/functional/python/ref/tetragonal/POSCAR-085-2-ref
+++ /dev/null
@@ -1,35 +0,0 @@
-wyckoffs:
-- "c"
-- "c"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
diff --git a/test/functional/python/ref/tetragonal/POSCAR-085-ref b/test/functional/python/ref/tetragonal/POSCAR-085-ref
deleted file mode 100644
index fceb0ce6d..000000000
--- a/test/functional/python/ref/tetragonal/POSCAR-085-ref
+++ /dev/null
@@ -1,15 +0,0 @@
-wyckoffs:
-- "c"
-- "c"
-- "c"
-- "g"
-- "c"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "b"
-- "b"
diff --git a/test/functional/python/ref/tetragonal/POSCAR-086-2-ref b/test/functional/python/ref/tetragonal/POSCAR-086-2-ref
deleted file mode 100644
index b009dc8dd..000000000
--- a/test/functional/python/ref/tetragonal/POSCAR-086-2-ref
+++ /dev/null
@@ -1,19 +0,0 @@
-wyckoffs:
-- "a"
-- "a"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
diff --git a/test/functional/python/ref/tetragonal/POSCAR-087-2-ref b/test/functional/python/ref/tetragonal/POSCAR-087-2-ref
deleted file mode 100644
index 0117b46dd..000000000
--- a/test/functional/python/ref/tetragonal/POSCAR-087-2-ref
+++ /dev/null
@@ -1,27 +0,0 @@
-wyckoffs:
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "b"
-- "b"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
diff --git a/test/functional/python/ref/tetragonal/POSCAR-087-ref b/test/functional/python/ref/tetragonal/POSCAR-087-ref
deleted file mode 100644
index f6f6d75bb..000000000
--- a/test/functional/python/ref/tetragonal/POSCAR-087-ref
+++ /dev/null
@@ -1,59 +0,0 @@
-wyckoffs:
-- "e"
-- "h"
-- "e"
-- "h"
-- "e"
-- "h"
-- "e"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "h"
-- "c"
-- "a"
-- "i"
-- "h"
-- "c"
-- "a"
-- "i"
-- "h"
-- "i"
-- "h"
-- "i"
-- "h"
-- "c"
-- "i"
-- "h"
-- "c"
-- "i"
-- "h"
-- "i"
-- "h"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
diff --git a/test/functional/python/ref/tetragonal/POSCAR-088-2-ref b/test/functional/python/ref/tetragonal/POSCAR-088-2-ref
deleted file mode 100644
index 097d84239..000000000
--- a/test/functional/python/ref/tetragonal/POSCAR-088-2-ref
+++ /dev/null
@@ -1,41 +0,0 @@
-wyckoffs:
-- "a"
-- "a"
-- "a"
-- "a"
-- "b"
-- "b"
-- "b"
-- "b"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
diff --git a/test/functional/python/ref/tetragonal/POSCAR-088-ref b/test/functional/python/ref/tetragonal/POSCAR-088-ref
deleted file mode 100644
index 5748a6add..000000000
--- a/test/functional/python/ref/tetragonal/POSCAR-088-ref
+++ /dev/null
@@ -1,97 +0,0 @@
-wyckoffs:
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
diff --git a/test/functional/python/ref/tetragonal/POSCAR-090-2-ref b/test/functional/python/ref/tetragonal/POSCAR-090-2-ref
deleted file mode 100644
index db94506d2..000000000
--- a/test/functional/python/ref/tetragonal/POSCAR-090-2-ref
+++ /dev/null
@@ -1,37 +0,0 @@
-wyckoffs:
-- "c"
-- "c"
-- "c"
-- "c"
-- "a"
-- "b"
-- "a"
-- "b"
-- "a"
-- "b"
-- "a"
-- "b"
-- "c"
-- "c"
-- "g"
-- "c"
-- "c"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "c"
-- "c"
-- "g"
-- "c"
-- "c"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
diff --git a/test/functional/python/ref/tetragonal/POSCAR-090-ref b/test/functional/python/ref/tetragonal/POSCAR-090-ref
deleted file mode 100644
index 034e720fe..000000000
--- a/test/functional/python/ref/tetragonal/POSCAR-090-ref
+++ /dev/null
@@ -1,55 +0,0 @@
-wyckoffs:
-- "a"
-- "a"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "c"
-- "c"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "c"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "c"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
diff --git a/test/functional/python/ref/tetragonal/POSCAR-091-2-ref b/test/functional/python/ref/tetragonal/POSCAR-091-2-ref
deleted file mode 100644
index 967cd7def..000000000
--- a/test/functional/python/ref/tetragonal/POSCAR-091-2-ref
+++ /dev/null
@@ -1,193 +0,0 @@
-wyckoffs:
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "c"
-- "d"
-- "c"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "c"
-- "d"
-- "c"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "c"
-- "d"
-- "c"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "c"
-- "d"
-- "c"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "a"
-- "d"
-- "d"
-- "a"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "a"
-- "d"
-- "d"
-- "a"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "a"
-- "d"
-- "d"
-- "a"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "a"
-- "d"
-- "d"
-- "a"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
diff --git a/test/functional/python/ref/tetragonal/POSCAR-091-ref b/test/functional/python/ref/tetragonal/POSCAR-091-ref
deleted file mode 100644
index 494b0e44f..000000000
--- a/test/functional/python/ref/tetragonal/POSCAR-091-ref
+++ /dev/null
@@ -1,33 +0,0 @@
-wyckoffs:
-- "a"
-- "a"
-- "b"
-- "a"
-- "a"
-- "b"
-- "a"
-- "a"
-- "b"
-- "a"
-- "a"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
diff --git a/test/functional/python/ref/tetragonal/POSCAR-092-2-ref b/test/functional/python/ref/tetragonal/POSCAR-092-2-ref
deleted file mode 100644
index 6e1e740f4..000000000
--- a/test/functional/python/ref/tetragonal/POSCAR-092-2-ref
+++ /dev/null
@@ -1,53 +0,0 @@
-wyckoffs:
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "a"
-- "b"
-- "b"
-- "b"
-- "b"
-- "a"
-- "b"
-- "b"
-- "b"
-- "b"
-- "a"
-- "b"
-- "b"
-- "b"
-- "b"
-- "a"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
diff --git a/test/functional/python/ref/tetragonal/POSCAR-092-3-ref b/test/functional/python/ref/tetragonal/POSCAR-092-3-ref
deleted file mode 100644
index 0622670dd..000000000
--- a/test/functional/python/ref/tetragonal/POSCAR-092-3-ref
+++ /dev/null
@@ -1,13 +0,0 @@
-wyckoffs:
-- "a"
-- "a"
-- "a"
-- "a"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
diff --git a/test/functional/python/ref/tetragonal/POSCAR-092-ref b/test/functional/python/ref/tetragonal/POSCAR-092-ref
deleted file mode 100644
index 4aa755d5d..000000000
--- a/test/functional/python/ref/tetragonal/POSCAR-092-ref
+++ /dev/null
@@ -1,81 +0,0 @@
-wyckoffs:
-- "a"
-- "a"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "a"
-- "a"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "a"
-- "a"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "a"
-- "a"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
diff --git a/test/functional/python/ref/tetragonal/POSCAR-094-2-ref b/test/functional/python/ref/tetragonal/POSCAR-094-2-ref
deleted file mode 100644
index 06e6cc878..000000000
--- a/test/functional/python/ref/tetragonal/POSCAR-094-2-ref
+++ /dev/null
@@ -1,185 +0,0 @@
-wyckoffs:
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
diff --git a/test/functional/python/ref/tetragonal/POSCAR-094-3-ref b/test/functional/python/ref/tetragonal/POSCAR-094-3-ref
deleted file mode 100644
index fdaac0d77..000000000
--- a/test/functional/python/ref/tetragonal/POSCAR-094-3-ref
+++ /dev/null
@@ -1,45 +0,0 @@
-wyckoffs:
-- "d"
-- "a"
-- "d"
-- "a"
-- "d"
-- "d"
-- "g"
-- "b"
-- "g"
-- "b"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "c"
-- "g"
-- "g"
-- "g"
-- "c"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "c"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "c"
-- "g"
-- "g"
-- "g"
diff --git a/test/functional/python/ref/tetragonal/POSCAR-094-ref b/test/functional/python/ref/tetragonal/POSCAR-094-ref
deleted file mode 100644
index 5b5b721ac..000000000
--- a/test/functional/python/ref/tetragonal/POSCAR-094-ref
+++ /dev/null
@@ -1,19 +0,0 @@
-wyckoffs:
-- "c"
-- "c"
-- "c"
-- "c"
-- "a"
-- "a"
-- "g"
-- "e"
-- "g"
-- "e"
-- "g"
-- "e"
-- "g"
-- "e"
-- "g"
-- "g"
-- "g"
-- "g"
diff --git a/test/functional/python/ref/tetragonal/POSCAR-095-2-ref b/test/functional/python/ref/tetragonal/POSCAR-095-2-ref
deleted file mode 100644
index 0e0dcdfd5..000000000
--- a/test/functional/python/ref/tetragonal/POSCAR-095-2-ref
+++ /dev/null
@@ -1,29 +0,0 @@
-wyckoffs:
-- "a"
-- "a"
-- "a"
-- "a"
-- "c"
-- "c"
-- "c"
-- "c"
-- "b"
-- "b"
-- "b"
-- "b"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
diff --git a/test/functional/python/ref/tetragonal/POSCAR-095-ref b/test/functional/python/ref/tetragonal/POSCAR-095-ref
deleted file mode 100644
index d3934753d..000000000
--- a/test/functional/python/ref/tetragonal/POSCAR-095-ref
+++ /dev/null
@@ -1,29 +0,0 @@
-wyckoffs:
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "b"
-- "b"
-- "b"
-- "b"
-- "a"
-- "c"
-- "a"
-- "c"
-- "a"
-- "c"
-- "a"
-- "c"
diff --git a/test/functional/python/ref/tetragonal/POSCAR-096-2-ref b/test/functional/python/ref/tetragonal/POSCAR-096-2-ref
deleted file mode 100644
index 4677dbe20..000000000
--- a/test/functional/python/ref/tetragonal/POSCAR-096-2-ref
+++ /dev/null
@@ -1,65 +0,0 @@
-wyckoffs:
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
diff --git a/test/functional/python/ref/tetragonal/POSCAR-096-ref b/test/functional/python/ref/tetragonal/POSCAR-096-ref
deleted file mode 100644
index 276e9a5d1..000000000
--- a/test/functional/python/ref/tetragonal/POSCAR-096-ref
+++ /dev/null
@@ -1,85 +0,0 @@
-wyckoffs:
-- "a"
-- "a"
-- "a"
-- "a"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
diff --git a/test/functional/python/ref/tetragonal/POSCAR-097-2-ref b/test/functional/python/ref/tetragonal/POSCAR-097-2-ref
deleted file mode 100644
index 56e2bd337..000000000
--- a/test/functional/python/ref/tetragonal/POSCAR-097-2-ref
+++ /dev/null
@@ -1,45 +0,0 @@
-wyckoffs:
-- "c"
-- "d"
-- "c"
-- "d"
-- "c"
-- "d"
-- "c"
-- "d"
-- "e"
-- "e"
-- "e"
-- "e"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
diff --git a/test/functional/python/ref/tetragonal/POSCAR-097-ref b/test/functional/python/ref/tetragonal/POSCAR-097-ref
deleted file mode 100644
index 2759173e9..000000000
--- a/test/functional/python/ref/tetragonal/POSCAR-097-ref
+++ /dev/null
@@ -1,63 +0,0 @@
-wyckoffs:
-- "a"
-- "a"
-- "c"
-- "c"
-- "c"
-- "c"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "j"
-- "k"
-- "k"
-- "j"
-- "k"
-- "k"
-- "j"
-- "k"
-- "k"
-- "j"
-- "k"
-- "k"
-- "j"
-- "k"
-- "k"
-- "j"
-- "k"
-- "k"
-- "j"
-- "k"
-- "k"
-- "j"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
diff --git a/test/functional/python/ref/tetragonal/POSCAR-098-2-ref b/test/functional/python/ref/tetragonal/POSCAR-098-2-ref
deleted file mode 100644
index 501af6df6..000000000
--- a/test/functional/python/ref/tetragonal/POSCAR-098-2-ref
+++ /dev/null
@@ -1,185 +0,0 @@
-wyckoffs:
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "c"
-- "g"
-- "f"
-- "e"
-- "g"
-- "g"
-- "g"
-- "g"
-- "c"
-- "g"
-- "f"
-- "e"
-- "g"
-- "g"
-- "g"
-- "g"
-- "c"
-- "g"
-- "f"
-- "e"
-- "g"
-- "g"
-- "g"
-- "g"
-- "c"
-- "g"
-- "f"
-- "e"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "f"
-- "e"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "f"
-- "e"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "f"
-- "e"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "f"
-- "e"
-- "g"
-- "g"
-- "g"
-- "g"
-- "c"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "c"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "c"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "c"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "c"
-- "g"
-- "c"
-- "g"
-- "c"
-- "g"
-- "c"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "c"
-- "g"
-- "c"
-- "g"
-- "g"
-- "g"
-- "c"
-- "g"
-- "c"
-- "g"
-- "g"
-- "g"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
diff --git a/test/functional/python/ref/tetragonal/POSCAR-098-ref b/test/functional/python/ref/tetragonal/POSCAR-098-ref
deleted file mode 100644
index f75bd0850..000000000
--- a/test/functional/python/ref/tetragonal/POSCAR-098-ref
+++ /dev/null
@@ -1,13 +0,0 @@
-wyckoffs:
-- "a"
-- "a"
-- "a"
-- "a"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
diff --git a/test/functional/python/ref/tetragonal/POSCAR-099-2-ref b/test/functional/python/ref/tetragonal/POSCAR-099-2-ref
deleted file mode 100644
index 4d041fb2d..000000000
--- a/test/functional/python/ref/tetragonal/POSCAR-099-2-ref
+++ /dev/null
@@ -1,6 +0,0 @@
-wyckoffs:
-- "a"
-- "b"
-- "b"
-- "c"
-- "c"
diff --git a/test/functional/python/ref/tetragonal/POSCAR-099-ref b/test/functional/python/ref/tetragonal/POSCAR-099-ref
deleted file mode 100644
index 4d041fb2d..000000000
--- a/test/functional/python/ref/tetragonal/POSCAR-099-ref
+++ /dev/null
@@ -1,6 +0,0 @@
-wyckoffs:
-- "a"
-- "b"
-- "b"
-- "c"
-- "c"
diff --git a/test/functional/python/ref/tetragonal/POSCAR-100-2-ref b/test/functional/python/ref/tetragonal/POSCAR-100-2-ref
deleted file mode 100644
index 5f52d3a9f..000000000
--- a/test/functional/python/ref/tetragonal/POSCAR-100-2-ref
+++ /dev/null
@@ -1,31 +0,0 @@
-wyckoffs:
-- "c"
-- "c"
-- "c"
-- "c"
-- "a"
-- "a"
-- "c"
-- "c"
-- "c"
-- "c"
-- "b"
-- "d"
-- "d"
-- "a"
-- "b"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "a"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
diff --git a/test/functional/python/ref/tetragonal/POSCAR-100-ref b/test/functional/python/ref/tetragonal/POSCAR-100-ref
deleted file mode 100644
index 906699421..000000000
--- a/test/functional/python/ref/tetragonal/POSCAR-100-ref
+++ /dev/null
@@ -1,27 +0,0 @@
-wyckoffs:
-- "c"
-- "c"
-- "c"
-- "c"
-- "a"
-- "c"
-- "c"
-- "c"
-- "c"
-- "a"
-- "d"
-- "c"
-- "b"
-- "a"
-- "d"
-- "c"
-- "b"
-- "d"
-- "c"
-- "d"
-- "c"
-- "d"
-- "a"
-- "d"
-- "d"
-- "d"
diff --git a/test/functional/python/ref/tetragonal/POSCAR-102-2-ref b/test/functional/python/ref/tetragonal/POSCAR-102-2-ref
deleted file mode 100644
index 767dee57c..000000000
--- a/test/functional/python/ref/tetragonal/POSCAR-102-2-ref
+++ /dev/null
@@ -1,31 +0,0 @@
-wyckoffs:
-- "a"
-- "c"
-- "c"
-- "c"
-- "d"
-- "d"
-- "a"
-- "c"
-- "c"
-- "c"
-- "d"
-- "d"
-- "c"
-- "c"
-- "c"
-- "d"
-- "d"
-- "c"
-- "c"
-- "c"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
diff --git a/test/functional/python/ref/tetragonal/POSCAR-102-ref b/test/functional/python/ref/tetragonal/POSCAR-102-ref
deleted file mode 100644
index 678f03907..000000000
--- a/test/functional/python/ref/tetragonal/POSCAR-102-ref
+++ /dev/null
@@ -1,21 +0,0 @@
-wyckoffs:
-- "c"
-- "c"
-- "b"
-- "c"
-- "c"
-- "b"
-- "c"
-- "c"
-- "c"
-- "c"
-- "b"
-- "b"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
diff --git a/test/functional/python/ref/tetragonal/POSCAR-103-2-ref b/test/functional/python/ref/tetragonal/POSCAR-103-2-ref
deleted file mode 100644
index d752fef4f..000000000
--- a/test/functional/python/ref/tetragonal/POSCAR-103-2-ref
+++ /dev/null
@@ -1,11 +0,0 @@
-wyckoffs:
-- "a"
-- "a"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
diff --git a/test/functional/python/ref/tetragonal/POSCAR-103-ref b/test/functional/python/ref/tetragonal/POSCAR-103-ref
deleted file mode 100644
index d752fef4f..000000000
--- a/test/functional/python/ref/tetragonal/POSCAR-103-ref
+++ /dev/null
@@ -1,11 +0,0 @@
-wyckoffs:
-- "a"
-- "a"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
diff --git a/test/functional/python/ref/tetragonal/POSCAR-104-2-ref b/test/functional/python/ref/tetragonal/POSCAR-104-2-ref
deleted file mode 100644
index eca76e670..000000000
--- a/test/functional/python/ref/tetragonal/POSCAR-104-2-ref
+++ /dev/null
@@ -1,29 +0,0 @@
-wyckoffs:
-- "c"
-- "a"
-- "c"
-- "c"
-- "c"
-- "c"
-- "a"
-- "c"
-- "c"
-- "c"
-- "c"
-- "a"
-- "c"
-- "c"
-- "c"
-- "c"
-- "a"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
diff --git a/test/functional/python/ref/tetragonal/POSCAR-104-ref b/test/functional/python/ref/tetragonal/POSCAR-104-ref
deleted file mode 100644
index afc48b171..000000000
--- a/test/functional/python/ref/tetragonal/POSCAR-104-ref
+++ /dev/null
@@ -1,23 +0,0 @@
-wyckoffs:
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "a"
-- "a"
-- "a"
-- "a"
-- "c"
-- "c"
-- "c"
-- "c"
-- "a"
-- "a"
-- "c"
-- "c"
-- "c"
-- "c"
diff --git a/test/functional/python/ref/tetragonal/POSCAR-105-2-ref b/test/functional/python/ref/tetragonal/POSCAR-105-2-ref
deleted file mode 100644
index b800f4f36..000000000
--- a/test/functional/python/ref/tetragonal/POSCAR-105-2-ref
+++ /dev/null
@@ -1,13 +0,0 @@
-wyckoffs:
-- "a"
-- "a"
-- "c"
-- "c"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
diff --git a/test/functional/python/ref/tetragonal/POSCAR-105-ref b/test/functional/python/ref/tetragonal/POSCAR-105-ref
deleted file mode 100644
index f89df57bd..000000000
--- a/test/functional/python/ref/tetragonal/POSCAR-105-ref
+++ /dev/null
@@ -1,21 +0,0 @@
-wyckoffs:
-- "a"
-- "c"
-- "a"
-- "c"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
diff --git a/test/functional/python/ref/tetragonal/POSCAR-106-ref b/test/functional/python/ref/tetragonal/POSCAR-106-ref
deleted file mode 100644
index 6101ea4eb..000000000
--- a/test/functional/python/ref/tetragonal/POSCAR-106-ref
+++ /dev/null
@@ -1,65 +0,0 @@
-wyckoffs:
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
diff --git a/test/functional/python/ref/tetragonal/POSCAR-107-2-ref b/test/functional/python/ref/tetragonal/POSCAR-107-2-ref
deleted file mode 100644
index ad75bf46e..000000000
--- a/test/functional/python/ref/tetragonal/POSCAR-107-2-ref
+++ /dev/null
@@ -1,11 +0,0 @@
-wyckoffs:
-- "a"
-- "a"
-- "b"
-- "a"
-- "b"
-- "b"
-- "b"
-- "a"
-- "a"
-- "a"
diff --git a/test/functional/python/ref/tetragonal/POSCAR-107-3-ref b/test/functional/python/ref/tetragonal/POSCAR-107-3-ref
deleted file mode 100644
index 3e47b6278..000000000
--- a/test/functional/python/ref/tetragonal/POSCAR-107-3-ref
+++ /dev/null
@@ -1,29 +0,0 @@
-wyckoffs:
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
diff --git a/test/functional/python/ref/tetragonal/POSCAR-107-ref b/test/functional/python/ref/tetragonal/POSCAR-107-ref
deleted file mode 100644
index 3a0eccaaa..000000000
--- a/test/functional/python/ref/tetragonal/POSCAR-107-ref
+++ /dev/null
@@ -1,41 +0,0 @@
-wyckoffs:
-- "b"
-- "b"
-- "b"
-- "b"
-- "c"
-- "a"
-- "c"
-- "a"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "d"
-- "a"
-- "c"
-- "c"
-- "d"
-- "a"
-- "c"
-- "c"
-- "d"
-- "c"
-- "c"
-- "d"
-- "c"
-- "c"
-- "d"
-- "c"
-- "c"
-- "d"
-- "c"
-- "c"
-- "d"
-- "c"
-- "c"
-- "d"
diff --git a/test/functional/python/ref/tetragonal/POSCAR-108-2-ref b/test/functional/python/ref/tetragonal/POSCAR-108-2-ref
deleted file mode 100644
index 77e313331..000000000
--- a/test/functional/python/ref/tetragonal/POSCAR-108-2-ref
+++ /dev/null
@@ -1,33 +0,0 @@
-wyckoffs:
-- "c"
-- "c"
-- "a"
-- "c"
-- "c"
-- "a"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "a"
-- "a"
-- "c"
-- "a"
-- "c"
-- "a"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "a"
-- "a"
diff --git a/test/functional/python/ref/tetragonal/POSCAR-108-ref b/test/functional/python/ref/tetragonal/POSCAR-108-ref
deleted file mode 100644
index 3fd318d08..000000000
--- a/test/functional/python/ref/tetragonal/POSCAR-108-ref
+++ /dev/null
@@ -1,29 +0,0 @@
-wyckoffs:
-- "b"
-- "b"
-- "b"
-- "b"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
diff --git a/test/functional/python/ref/tetragonal/POSCAR-109-2-ref b/test/functional/python/ref/tetragonal/POSCAR-109-2-ref
deleted file mode 100644
index 415395d5d..000000000
--- a/test/functional/python/ref/tetragonal/POSCAR-109-2-ref
+++ /dev/null
@@ -1,89 +0,0 @@
-wyckoffs:
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "c"
-- "b"
-- "c"
-- "b"
-- "c"
-- "b"
-- "c"
-- "b"
-- "c"
-- "b"
-- "c"
-- "b"
-- "c"
-- "b"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "b"
-- "b"
-- "c"
-- "c"
-- "b"
-- "b"
-- "c"
-- "c"
-- "b"
-- "b"
-- "c"
-- "c"
-- "b"
-- "b"
-- "c"
-- "c"
-- "b"
-- "b"
-- "c"
-- "c"
-- "b"
-- "b"
-- "c"
-- "c"
-- "b"
-- "b"
-- "c"
-- "c"
-- "b"
-- "b"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
diff --git a/test/functional/python/ref/tetragonal/POSCAR-110-2-ref b/test/functional/python/ref/tetragonal/POSCAR-110-2-ref
deleted file mode 100644
index 58401d009..000000000
--- a/test/functional/python/ref/tetragonal/POSCAR-110-2-ref
+++ /dev/null
@@ -1,161 +0,0 @@
-wyckoffs:
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "a"
-- "a"
-- "b"
-- "b"
-- "b"
-- "a"
-- "a"
-- "b"
-- "b"
-- "b"
-- "a"
-- "a"
-- "b"
-- "b"
-- "b"
-- "a"
-- "a"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "a"
-- "a"
-- "b"
-- "b"
-- "b"
-- "a"
-- "a"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "a"
-- "a"
-- "b"
-- "b"
-- "b"
-- "a"
-- "a"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
diff --git a/test/functional/python/ref/tetragonal/POSCAR-110-ref b/test/functional/python/ref/tetragonal/POSCAR-110-ref
deleted file mode 100644
index d6404adb9..000000000
--- a/test/functional/python/ref/tetragonal/POSCAR-110-ref
+++ /dev/null
@@ -1,177 +0,0 @@
-wyckoffs:
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
diff --git a/test/functional/python/ref/tetragonal/POSCAR-111-2-ref b/test/functional/python/ref/tetragonal/POSCAR-111-2-ref
deleted file mode 100644
index 9f182c51e..000000000
--- a/test/functional/python/ref/tetragonal/POSCAR-111-2-ref
+++ /dev/null
@@ -1,8 +0,0 @@
-wyckoffs:
-- "a"
-- "f"
-- "f"
-- "n"
-- "n"
-- "n"
-- "n"
diff --git a/test/functional/python/ref/tetragonal/POSCAR-111-ref b/test/functional/python/ref/tetragonal/POSCAR-111-ref
deleted file mode 100644
index 47f7933bf..000000000
--- a/test/functional/python/ref/tetragonal/POSCAR-111-ref
+++ /dev/null
@@ -1,21 +0,0 @@
-wyckoffs:
-- "d"
-- "b"
-- "g"
-- "g"
-- "n"
-- "n"
-- "o"
-- "n"
-- "n"
-- "o"
-- "n"
-- "n"
-- "o"
-- "n"
-- "n"
-- "o"
-- "o"
-- "o"
-- "o"
-- "o"
diff --git a/test/functional/python/ref/tetragonal/POSCAR-112-2-ref b/test/functional/python/ref/tetragonal/POSCAR-112-2-ref
deleted file mode 100644
index 6a7874aa2..000000000
--- a/test/functional/python/ref/tetragonal/POSCAR-112-2-ref
+++ /dev/null
@@ -1,13 +0,0 @@
-wyckoffs:
-- "n"
-- "n"
-- "n"
-- "n"
-- "n"
-- "n"
-- "n"
-- "n"
-- "b"
-- "b"
-- "e"
-- "e"
diff --git a/test/functional/python/ref/tetragonal/POSCAR-112-ref b/test/functional/python/ref/tetragonal/POSCAR-112-ref
deleted file mode 100644
index 5d2d8f801..000000000
--- a/test/functional/python/ref/tetragonal/POSCAR-112-ref
+++ /dev/null
@@ -1,13 +0,0 @@
-wyckoffs:
-- "e"
-- "e"
-- "d"
-- "d"
-- "n"
-- "n"
-- "n"
-- "n"
-- "n"
-- "n"
-- "n"
-- "n"
diff --git a/test/functional/python/ref/tetragonal/POSCAR-113-2-ref b/test/functional/python/ref/tetragonal/POSCAR-113-2-ref
deleted file mode 100644
index 2d63b7c87..000000000
--- a/test/functional/python/ref/tetragonal/POSCAR-113-2-ref
+++ /dev/null
@@ -1,11 +0,0 @@
-wyckoffs:
-- "a"
-- "e"
-- "e"
-- "e"
-- "e"
-- "a"
-- "e"
-- "e"
-- "e"
-- "e"
diff --git a/test/functional/python/ref/tetragonal/POSCAR-113-ref b/test/functional/python/ref/tetragonal/POSCAR-113-ref
deleted file mode 100644
index c4476368d..000000000
--- a/test/functional/python/ref/tetragonal/POSCAR-113-ref
+++ /dev/null
@@ -1,17 +0,0 @@
-wyckoffs:
-- "c"
-- "c"
-- "c"
-- "c"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
diff --git a/test/functional/python/ref/tetragonal/POSCAR-114-2-ref b/test/functional/python/ref/tetragonal/POSCAR-114-2-ref
deleted file mode 100644
index b954087b4..000000000
--- a/test/functional/python/ref/tetragonal/POSCAR-114-2-ref
+++ /dev/null
@@ -1,65 +0,0 @@
-wyckoffs:
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "a"
-- "b"
-- "d"
-- "e"
-- "e"
-- "d"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "a"
-- "b"
-- "d"
-- "e"
-- "e"
-- "e"
-- "e"
-- "d"
-- "e"
-- "e"
diff --git a/test/functional/python/ref/tetragonal/POSCAR-114-ref b/test/functional/python/ref/tetragonal/POSCAR-114-ref
deleted file mode 100644
index d2e67db52..000000000
--- a/test/functional/python/ref/tetragonal/POSCAR-114-ref
+++ /dev/null
@@ -1,39 +0,0 @@
-wyckoffs:
-- "a"
-- "a"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "d"
-- "e"
-- "e"
-- "d"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "d"
-- "e"
-- "e"
-- "e"
-- "e"
-- "d"
-- "e"
-- "e"
diff --git a/test/functional/python/ref/tetragonal/POSCAR-115-2-ref b/test/functional/python/ref/tetragonal/POSCAR-115-2-ref
deleted file mode 100644
index b99d91556..000000000
--- a/test/functional/python/ref/tetragonal/POSCAR-115-2-ref
+++ /dev/null
@@ -1,15 +0,0 @@
-wyckoffs:
-- "f"
-- "f"
-- "c"
-- "a"
-- "e"
-- "e"
-- "g"
-- "g"
-- "g"
-- "e"
-- "g"
-- "g"
-- "g"
-- "e"
diff --git a/test/functional/python/ref/tetragonal/POSCAR-115-3-ref b/test/functional/python/ref/tetragonal/POSCAR-115-3-ref
deleted file mode 100644
index 6f31ae80f..000000000
--- a/test/functional/python/ref/tetragonal/POSCAR-115-3-ref
+++ /dev/null
@@ -1,7 +0,0 @@
-wyckoffs:
-- "d"
-- "d"
-- "g"
-- "g"
-- "g"
-- "g"
diff --git a/test/functional/python/ref/tetragonal/POSCAR-115-4-ref b/test/functional/python/ref/tetragonal/POSCAR-115-4-ref
deleted file mode 100644
index 2a9e2b78f..000000000
--- a/test/functional/python/ref/tetragonal/POSCAR-115-4-ref
+++ /dev/null
@@ -1,16 +0,0 @@
-wyckoffs:
-- "a"
-- "g"
-- "g"
-- "l"
-- "l"
-- "g"
-- "g"
-- "l"
-- "l"
-- "g"
-- "g"
-- "l"
-- "l"
-- "l"
-- "l"
diff --git a/test/functional/python/ref/tetragonal/POSCAR-115-5-ref b/test/functional/python/ref/tetragonal/POSCAR-115-5-ref
deleted file mode 100644
index c0747ced6..000000000
--- a/test/functional/python/ref/tetragonal/POSCAR-115-5-ref
+++ /dev/null
@@ -1,9 +0,0 @@
-wyckoffs:
-- "a"
-- "a"
-- "c"
-- "c"
-- "g"
-- "g"
-- "g"
-- "g"
diff --git a/test/functional/python/ref/tetragonal/POSCAR-115-ref b/test/functional/python/ref/tetragonal/POSCAR-115-ref
deleted file mode 100644
index 1b285f190..000000000
--- a/test/functional/python/ref/tetragonal/POSCAR-115-ref
+++ /dev/null
@@ -1,6 +0,0 @@
-wyckoffs:
-- "g"
-- "a"
-- "g"
-- "g"
-- "g"
diff --git a/test/functional/python/ref/tetragonal/POSCAR-116-2-ref b/test/functional/python/ref/tetragonal/POSCAR-116-2-ref
deleted file mode 100644
index e01a492e7..000000000
--- a/test/functional/python/ref/tetragonal/POSCAR-116-2-ref
+++ /dev/null
@@ -1,221 +0,0 @@
-wyckoffs:
-- "f"
-- "j"
-- "j"
-- "j"
-- "f"
-- "j"
-- "j"
-- "j"
-- "f"
-- "j"
-- "j"
-- "j"
-- "f"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
diff --git a/test/functional/python/ref/tetragonal/POSCAR-116-ref b/test/functional/python/ref/tetragonal/POSCAR-116-ref
deleted file mode 100644
index 889a5d8b3..000000000
--- a/test/functional/python/ref/tetragonal/POSCAR-116-ref
+++ /dev/null
@@ -1,45 +0,0 @@
-wyckoffs:
-- "a"
-- "c"
-- "h"
-- "i"
-- "i"
-- "a"
-- "h"
-- "i"
-- "i"
-- "c"
-- "h"
-- "i"
-- "i"
-- "h"
-- "i"
-- "i"
-- "j"
-- "j"
-- "j"
-- "e"
-- "j"
-- "j"
-- "j"
-- "e"
-- "j"
-- "j"
-- "j"
-- "e"
-- "j"
-- "j"
-- "j"
-- "e"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
diff --git a/test/functional/python/ref/tetragonal/POSCAR-117-2-ref b/test/functional/python/ref/tetragonal/POSCAR-117-2-ref
deleted file mode 100644
index 3e2260095..000000000
--- a/test/functional/python/ref/tetragonal/POSCAR-117-2-ref
+++ /dev/null
@@ -1,37 +0,0 @@
-wyckoffs:
-- "f"
-- "e"
-- "f"
-- "e"
-- "f"
-- "e"
-- "f"
-- "e"
-- "a"
-- "d"
-- "d"
-- "a"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
diff --git a/test/functional/python/ref/tetragonal/POSCAR-117-ref b/test/functional/python/ref/tetragonal/POSCAR-117-ref
deleted file mode 100644
index 2777af07d..000000000
--- a/test/functional/python/ref/tetragonal/POSCAR-117-ref
+++ /dev/null
@@ -1,41 +0,0 @@
-wyckoffs:
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "g"
-- "h"
-- "c"
-- "b"
-- "g"
-- "h"
-- "c"
-- "b"
-- "g"
-- "h"
-- "c"
-- "g"
-- "h"
-- "c"
-- "g"
-- "h"
-- "g"
-- "h"
-- "g"
-- "h"
-- "g"
-- "h"
-- "b"
-- "b"
diff --git a/test/functional/python/ref/tetragonal/POSCAR-118-2-ref b/test/functional/python/ref/tetragonal/POSCAR-118-2-ref
deleted file mode 100644
index 4e3673f33..000000000
--- a/test/functional/python/ref/tetragonal/POSCAR-118-2-ref
+++ /dev/null
@@ -1,27 +0,0 @@
-wyckoffs:
-- "b"
-- "h"
-- "h"
-- "b"
-- "h"
-- "h"
-- "g"
-- "g"
-- "g"
-- "g"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
diff --git a/test/functional/python/ref/tetragonal/POSCAR-118-ref b/test/functional/python/ref/tetragonal/POSCAR-118-ref
deleted file mode 100644
index 2ddc0357b..000000000
--- a/test/functional/python/ref/tetragonal/POSCAR-118-ref
+++ /dev/null
@@ -1,7 +0,0 @@
-wyckoffs:
-- "a"
-- "a"
-- "f"
-- "f"
-- "f"
-- "f"
diff --git a/test/functional/python/ref/tetragonal/POSCAR-119-2-ref b/test/functional/python/ref/tetragonal/POSCAR-119-2-ref
deleted file mode 100644
index 1d61951c5..000000000
--- a/test/functional/python/ref/tetragonal/POSCAR-119-2-ref
+++ /dev/null
@@ -1,9 +0,0 @@
-wyckoffs:
-- "c"
-- "c"
-- "a"
-- "a"
-- "e"
-- "e"
-- "e"
-- "e"
diff --git a/test/functional/python/ref/tetragonal/POSCAR-119-ref b/test/functional/python/ref/tetragonal/POSCAR-119-ref
deleted file mode 100644
index 4161f86b9..000000000
--- a/test/functional/python/ref/tetragonal/POSCAR-119-ref
+++ /dev/null
@@ -1,25 +0,0 @@
-wyckoffs:
-- "e"
-- "d"
-- "e"
-- "d"
-- "e"
-- "e"
-- "i"
-- "i"
-- "c"
-- "i"
-- "i"
-- "c"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
diff --git a/test/functional/python/ref/tetragonal/POSCAR-120-2-ref b/test/functional/python/ref/tetragonal/POSCAR-120-2-ref
deleted file mode 100644
index 551611a87..000000000
--- a/test/functional/python/ref/tetragonal/POSCAR-120-2-ref
+++ /dev/null
@@ -1,121 +0,0 @@
-wyckoffs:
-- "a"
-- "i"
-- "a"
-- "i"
-- "a"
-- "i"
-- "a"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "d"
-- "i"
-- "d"
-- "i"
-- "d"
-- "i"
-- "d"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "h"
-- "g"
-- "i"
-- "i"
-- "i"
-- "i"
-- "h"
-- "g"
-- "i"
-- "i"
-- "i"
-- "i"
-- "h"
-- "g"
-- "i"
-- "i"
-- "i"
-- "i"
-- "h"
-- "g"
-- "i"
-- "i"
-- "i"
-- "i"
-- "h"
-- "i"
-- "i"
-- "i"
-- "i"
-- "h"
-- "i"
-- "i"
-- "i"
-- "i"
-- "h"
-- "i"
-- "i"
-- "i"
-- "i"
-- "h"
-- "i"
-- "i"
-- "i"
-- "i"
-- "g"
-- "i"
-- "i"
-- "i"
-- "i"
-- "g"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "g"
-- "i"
-- "i"
-- "i"
-- "i"
-- "g"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
diff --git a/test/functional/python/ref/tetragonal/POSCAR-120-ref b/test/functional/python/ref/tetragonal/POSCAR-120-ref
deleted file mode 100644
index 7332efa20..000000000
--- a/test/functional/python/ref/tetragonal/POSCAR-120-ref
+++ /dev/null
@@ -1,57 +0,0 @@
-wyckoffs:
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "a"
-- "a"
-- "a"
-- "a"
-- "c"
-- "c"
-- "c"
-- "c"
-- "g"
-- "i"
-- "i"
-- "g"
-- "i"
-- "i"
-- "g"
-- "i"
-- "i"
-- "g"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "g"
-- "i"
-- "i"
-- "g"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "g"
-- "i"
-- "i"
-- "g"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
diff --git a/test/functional/python/ref/tetragonal/POSCAR-121-2-ref b/test/functional/python/ref/tetragonal/POSCAR-121-2-ref
deleted file mode 100644
index ae884162f..000000000
--- a/test/functional/python/ref/tetragonal/POSCAR-121-2-ref
+++ /dev/null
@@ -1,17 +0,0 @@
-wyckoffs:
-- "d"
-- "d"
-- "d"
-- "d"
-- "b"
-- "b"
-- "a"
-- "a"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
diff --git a/test/functional/python/ref/tetragonal/POSCAR-121-ref b/test/functional/python/ref/tetragonal/POSCAR-121-ref
deleted file mode 100644
index f4e90f413..000000000
--- a/test/functional/python/ref/tetragonal/POSCAR-121-ref
+++ /dev/null
@@ -1,13 +0,0 @@
-wyckoffs:
-- "b"
-- "b"
-- "a"
-- "a"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
diff --git a/test/functional/python/ref/tetragonal/POSCAR-122-2-ref b/test/functional/python/ref/tetragonal/POSCAR-122-2-ref
deleted file mode 100644
index 0490b0e35..000000000
--- a/test/functional/python/ref/tetragonal/POSCAR-122-2-ref
+++ /dev/null
@@ -1,129 +0,0 @@
-wyckoffs:
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "e"
-- "e"
-- "d"
-- "e"
-- "e"
-- "d"
-- "e"
-- "e"
-- "d"
-- "e"
-- "e"
-- "d"
-- "e"
-- "e"
-- "d"
-- "e"
-- "e"
-- "d"
-- "e"
-- "e"
-- "d"
-- "e"
-- "e"
-- "d"
-- "e"
-- "e"
-- "d"
-- "e"
-- "e"
-- "d"
-- "e"
-- "e"
-- "d"
-- "e"
-- "e"
-- "d"
-- "e"
-- "e"
-- "d"
-- "e"
-- "e"
-- "d"
-- "e"
-- "e"
-- "d"
-- "e"
-- "e"
-- "d"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
diff --git a/test/functional/python/ref/tetragonal/POSCAR-122-3-ref b/test/functional/python/ref/tetragonal/POSCAR-122-3-ref
deleted file mode 100644
index eec7c4529..000000000
--- a/test/functional/python/ref/tetragonal/POSCAR-122-3-ref
+++ /dev/null
@@ -1,13 +0,0 @@
-wyckoffs:
-- "a"
-- "a"
-- "a"
-- "a"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
diff --git a/test/functional/python/ref/tetragonal/POSCAR-122-ref b/test/functional/python/ref/tetragonal/POSCAR-122-ref
deleted file mode 100644
index c4a756499..000000000
--- a/test/functional/python/ref/tetragonal/POSCAR-122-ref
+++ /dev/null
@@ -1,85 +0,0 @@
-wyckoffs:
-- "b"
-- "d"
-- "b"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "b"
-- "b"
-- "e"
-- "d"
-- "d"
-- "e"
-- "e"
-- "d"
-- "d"
-- "e"
-- "e"
-- "d"
-- "d"
-- "e"
-- "e"
-- "d"
-- "d"
-- "e"
-- "e"
-- "d"
-- "d"
-- "e"
-- "e"
-- "d"
-- "d"
-- "e"
-- "e"
-- "d"
-- "d"
-- "e"
-- "e"
-- "d"
-- "d"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "d"
-- "e"
-- "d"
-- "e"
-- "d"
-- "e"
-- "d"
-- "e"
-- "d"
-- "e"
-- "d"
-- "e"
-- "d"
-- "e"
-- "d"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
diff --git a/test/functional/python/ref/tetragonal/POSCAR-123-2-ref b/test/functional/python/ref/tetragonal/POSCAR-123-2-ref
deleted file mode 100644
index c0ca77135..000000000
--- a/test/functional/python/ref/tetragonal/POSCAR-123-2-ref
+++ /dev/null
@@ -1,157 +0,0 @@
-wyckoffs:
-- "g"
-- "h"
-- "j"
-- "k"
-- "g"
-- "h"
-- "j"
-- "k"
-- "j"
-- "k"
-- "j"
-- "k"
-- "b"
-- "c"
-- "e"
-- "f"
-- "r"
-- "s"
-- "s"
-- "t"
-- "t"
-- "r"
-- "s"
-- "s"
-- "t"
-- "t"
-- "e"
-- "f"
-- "r"
-- "s"
-- "s"
-- "t"
-- "t"
-- "r"
-- "s"
-- "s"
-- "t"
-- "t"
-- "r"
-- "s"
-- "s"
-- "t"
-- "t"
-- "r"
-- "s"
-- "s"
-- "t"
-- "t"
-- "r"
-- "s"
-- "s"
-- "t"
-- "t"
-- "r"
-- "s"
-- "s"
-- "t"
-- "t"
-- "a"
-- "d"
-- "p"
-- "q"
-- "r"
-- "r"
-- "s"
-- "s"
-- "t"
-- "t"
-- "u"
-- "u"
-- "p"
-- "q"
-- "r"
-- "r"
-- "s"
-- "s"
-- "t"
-- "t"
-- "u"
-- "u"
-- "p"
-- "q"
-- "r"
-- "r"
-- "s"
-- "s"
-- "t"
-- "t"
-- "u"
-- "u"
-- "p"
-- "q"
-- "r"
-- "r"
-- "s"
-- "s"
-- "t"
-- "t"
-- "u"
-- "u"
-- "r"
-- "r"
-- "s"
-- "s"
-- "t"
-- "t"
-- "u"
-- "u"
-- "r"
-- "r"
-- "s"
-- "s"
-- "t"
-- "t"
-- "u"
-- "u"
-- "r"
-- "r"
-- "s"
-- "s"
-- "t"
-- "t"
-- "u"
-- "u"
-- "r"
-- "r"
-- "s"
-- "s"
-- "t"
-- "t"
-- "u"
-- "u"
-- "p"
-- "q"
-- "u"
-- "u"
-- "p"
-- "q"
-- "u"
-- "u"
-- "u"
-- "u"
-- "u"
-- "u"
-- "p"
-- "q"
-- "u"
-- "u"
-- "p"
-- "q"
-- "u"
-- "u"
-- "u"
-- "u"
-- "u"
-- "u"
diff --git a/test/functional/python/ref/tetragonal/POSCAR-123-3-ref b/test/functional/python/ref/tetragonal/POSCAR-123-3-ref
deleted file mode 100644
index d35d398be..000000000
--- a/test/functional/python/ref/tetragonal/POSCAR-123-3-ref
+++ /dev/null
@@ -1,6 +0,0 @@
-wyckoffs:
-- "a"
-- "c"
-- "g"
-- "g"
-- "d"
diff --git a/test/functional/python/ref/tetragonal/POSCAR-123-ref b/test/functional/python/ref/tetragonal/POSCAR-123-ref
deleted file mode 100644
index 130bc383b..000000000
--- a/test/functional/python/ref/tetragonal/POSCAR-123-ref
+++ /dev/null
@@ -1,3 +0,0 @@
-wyckoffs:
-- "a"
-- "d"
diff --git a/test/functional/python/ref/tetragonal/POSCAR-124-2-ref b/test/functional/python/ref/tetragonal/POSCAR-124-2-ref
deleted file mode 100644
index 21ff0a746..000000000
--- a/test/functional/python/ref/tetragonal/POSCAR-124-2-ref
+++ /dev/null
@@ -1,23 +0,0 @@
-wyckoffs:
-- "a"
-- "a"
-- "h"
-- "n"
-- "n"
-- "n"
-- "n"
-- "n"
-- "n"
-- "n"
-- "h"
-- "n"
-- "h"
-- "n"
-- "h"
-- "n"
-- "n"
-- "n"
-- "n"
-- "n"
-- "n"
-- "n"
diff --git a/test/functional/python/ref/tetragonal/POSCAR-124-ref b/test/functional/python/ref/tetragonal/POSCAR-124-ref
deleted file mode 100644
index 69159ef53..000000000
--- a/test/functional/python/ref/tetragonal/POSCAR-124-ref
+++ /dev/null
@@ -1,13 +0,0 @@
-wyckoffs:
-- "m"
-- "m"
-- "m"
-- "m"
-- "m"
-- "m"
-- "m"
-- "m"
-- "a"
-- "a"
-- "c"
-- "c"
diff --git a/test/functional/python/ref/tetragonal/POSCAR-125-2-ref b/test/functional/python/ref/tetragonal/POSCAR-125-2-ref
deleted file mode 100644
index 6236946e3..000000000
--- a/test/functional/python/ref/tetragonal/POSCAR-125-2-ref
+++ /dev/null
@@ -1,21 +0,0 @@
-wyckoffs:
-- "a"
-- "a"
-- "n"
-- "n"
-- "n"
-- "n"
-- "n"
-- "n"
-- "n"
-- "n"
-- "n"
-- "n"
-- "n"
-- "n"
-- "n"
-- "n"
-- "n"
-- "n"
-- "b"
-- "b"
diff --git a/test/functional/python/ref/tetragonal/POSCAR-125-ref b/test/functional/python/ref/tetragonal/POSCAR-125-ref
deleted file mode 100644
index 12ba12f26..000000000
--- a/test/functional/python/ref/tetragonal/POSCAR-125-ref
+++ /dev/null
@@ -1,15 +0,0 @@
-wyckoffs:
-- "a"
-- "a"
-- "c"
-- "d"
-- "c"
-- "d"
-- "m"
-- "m"
-- "m"
-- "m"
-- "m"
-- "m"
-- "m"
-- "m"
diff --git a/test/functional/python/ref/tetragonal/POSCAR-126-2-ref b/test/functional/python/ref/tetragonal/POSCAR-126-2-ref
deleted file mode 100644
index 2bd79c3b3..000000000
--- a/test/functional/python/ref/tetragonal/POSCAR-126-2-ref
+++ /dev/null
@@ -1,25 +0,0 @@
-wyckoffs:
-- "a"
-- "a"
-- "b"
-- "b"
-- "d"
-- "d"
-- "d"
-- "d"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
diff --git a/test/functional/python/ref/tetragonal/POSCAR-126-ref b/test/functional/python/ref/tetragonal/POSCAR-126-ref
deleted file mode 100644
index 7b3aff6cf..000000000
--- a/test/functional/python/ref/tetragonal/POSCAR-126-ref
+++ /dev/null
@@ -1,31 +0,0 @@
-wyckoffs:
-- "a"
-- "c"
-- "a"
-- "c"
-- "c"
-- "c"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
diff --git a/test/functional/python/ref/tetragonal/POSCAR-127-2-ref b/test/functional/python/ref/tetragonal/POSCAR-127-2-ref
deleted file mode 100644
index 5ca5a8a69..000000000
--- a/test/functional/python/ref/tetragonal/POSCAR-127-2-ref
+++ /dev/null
@@ -1,11 +0,0 @@
-wyckoffs:
-- "a"
-- "a"
-- "h"
-- "h"
-- "h"
-- "h"
-- "g"
-- "g"
-- "g"
-- "g"
diff --git a/test/functional/python/ref/tetragonal/POSCAR-127-ref b/test/functional/python/ref/tetragonal/POSCAR-127-ref
deleted file mode 100644
index bdc0291a4..000000000
--- a/test/functional/python/ref/tetragonal/POSCAR-127-ref
+++ /dev/null
@@ -1,21 +0,0 @@
-wyckoffs:
-- "f"
-- "f"
-- "f"
-- "f"
-- "a"
-- "b"
-- "a"
-- "b"
-- "e"
-- "h"
-- "g"
-- "e"
-- "h"
-- "g"
-- "h"
-- "g"
-- "h"
-- "g"
-- "e"
-- "e"
diff --git a/test/functional/python/ref/tetragonal/POSCAR-128-2-ref b/test/functional/python/ref/tetragonal/POSCAR-128-2-ref
deleted file mode 100644
index 336fda222..000000000
--- a/test/functional/python/ref/tetragonal/POSCAR-128-2-ref
+++ /dev/null
@@ -1,35 +0,0 @@
-wyckoffs:
-- "b"
-- "b"
-- "e"
-- "h"
-- "e"
-- "h"
-- "h"
-- "h"
-- "e"
-- "h"
-- "e"
-- "h"
-- "h"
-- "h"
-- "d"
-- "d"
-- "d"
-- "d"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
diff --git a/test/functional/python/ref/tetragonal/POSCAR-128-ref b/test/functional/python/ref/tetragonal/POSCAR-128-ref
deleted file mode 100644
index 0f972be92..000000000
--- a/test/functional/python/ref/tetragonal/POSCAR-128-ref
+++ /dev/null
@@ -1,19 +0,0 @@
-wyckoffs:
-- "d"
-- "d"
-- "d"
-- "d"
-- "a"
-- "a"
-- "h"
-- "e"
-- "h"
-- "h"
-- "h"
-- "e"
-- "h"
-- "h"
-- "e"
-- "h"
-- "e"
-- "h"
diff --git a/test/functional/python/ref/tetragonal/POSCAR-129-2-ref b/test/functional/python/ref/tetragonal/POSCAR-129-2-ref
deleted file mode 100644
index 6baf01cc1..000000000
--- a/test/functional/python/ref/tetragonal/POSCAR-129-2-ref
+++ /dev/null
@@ -1,5 +0,0 @@
-wyckoffs:
-- "a"
-- "a"
-- "c"
-- "c"
diff --git a/test/functional/python/ref/tetragonal/POSCAR-129-ref b/test/functional/python/ref/tetragonal/POSCAR-129-ref
deleted file mode 100644
index 86ca93ba2..000000000
--- a/test/functional/python/ref/tetragonal/POSCAR-129-ref
+++ /dev/null
@@ -1,5 +0,0 @@
-wyckoffs:
-- "c"
-- "c"
-- "c"
-- "c"
diff --git a/test/functional/python/ref/tetragonal/POSCAR-130-2-ref b/test/functional/python/ref/tetragonal/POSCAR-130-2-ref
deleted file mode 100644
index 8de40f115..000000000
--- a/test/functional/python/ref/tetragonal/POSCAR-130-2-ref
+++ /dev/null
@@ -1,65 +0,0 @@
-wyckoffs:
-- "b"
-- "b"
-- "b"
-- "b"
-- "c"
-- "c"
-- "c"
-- "c"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "f"
-- "g"
-- "g"
-- "f"
-- "g"
-- "g"
-- "f"
-- "g"
-- "g"
-- "f"
-- "g"
-- "g"
-- "f"
-- "g"
-- "g"
-- "f"
-- "g"
-- "g"
-- "f"
-- "g"
-- "g"
-- "f"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
diff --git a/test/functional/python/ref/tetragonal/POSCAR-130-ref b/test/functional/python/ref/tetragonal/POSCAR-130-ref
deleted file mode 100644
index c35a59c1a..000000000
--- a/test/functional/python/ref/tetragonal/POSCAR-130-ref
+++ /dev/null
@@ -1,37 +0,0 @@
-wyckoffs:
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "b"
-- "a"
-- "c"
-- "b"
-- "a"
-- "a"
-- "a"
-- "c"
-- "b"
-- "b"
-- "c"
-- "c"
-- "g"
-- "c"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "c"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "c"
-- "g"
-- "g"
-- "g"
-- "g"
diff --git a/test/functional/python/ref/tetragonal/POSCAR-131-2-ref b/test/functional/python/ref/tetragonal/POSCAR-131-2-ref
deleted file mode 100644
index 6e5073f8d..000000000
--- a/test/functional/python/ref/tetragonal/POSCAR-131-2-ref
+++ /dev/null
@@ -1,9 +0,0 @@
-wyckoffs:
-- "e"
-- "e"
-- "b"
-- "b"
-- "k"
-- "k"
-- "k"
-- "k"
diff --git a/test/functional/python/ref/tetragonal/POSCAR-131-ref b/test/functional/python/ref/tetragonal/POSCAR-131-ref
deleted file mode 100644
index 79a69378c..000000000
--- a/test/functional/python/ref/tetragonal/POSCAR-131-ref
+++ /dev/null
@@ -1,5 +0,0 @@
-wyckoffs:
-- "d"
-- "d"
-- "e"
-- "e"
diff --git a/test/functional/python/ref/tetragonal/POSCAR-132-2-ref b/test/functional/python/ref/tetragonal/POSCAR-132-2-ref
deleted file mode 100644
index aa6bd2e71..000000000
--- a/test/functional/python/ref/tetragonal/POSCAR-132-2-ref
+++ /dev/null
@@ -1,19 +0,0 @@
-wyckoffs:
-- "i"
-- "i"
-- "i"
-- "i"
-- "d"
-- "d"
-- "e"
-- "e"
-- "e"
-- "e"
-- "o"
-- "o"
-- "o"
-- "o"
-- "o"
-- "o"
-- "o"
-- "o"
diff --git a/test/functional/python/ref/tetragonal/POSCAR-132-ref b/test/functional/python/ref/tetragonal/POSCAR-132-ref
deleted file mode 100644
index cca76c43e..000000000
--- a/test/functional/python/ref/tetragonal/POSCAR-132-ref
+++ /dev/null
@@ -1,13 +0,0 @@
-wyckoffs:
-- "a"
-- "e"
-- "e"
-- "a"
-- "e"
-- "e"
-- "d"
-- "d"
-- "i"
-- "i"
-- "i"
-- "i"
diff --git a/test/functional/python/ref/tetragonal/POSCAR-133-2-ref b/test/functional/python/ref/tetragonal/POSCAR-133-2-ref
deleted file mode 100644
index 68231ce41..000000000
--- a/test/functional/python/ref/tetragonal/POSCAR-133-2-ref
+++ /dev/null
@@ -1,161 +0,0 @@
-wyckoffs:
-- "g"
-- "f"
-- "i"
-- "h"
-- "k"
-- "k"
-- "g"
-- "f"
-- "i"
-- "h"
-- "k"
-- "k"
-- "g"
-- "f"
-- "i"
-- "h"
-- "k"
-- "k"
-- "g"
-- "f"
-- "i"
-- "h"
-- "k"
-- "k"
-- "i"
-- "h"
-- "k"
-- "k"
-- "i"
-- "h"
-- "k"
-- "k"
-- "i"
-- "h"
-- "k"
-- "k"
-- "i"
-- "h"
-- "k"
-- "k"
-- "g"
-- "f"
-- "k"
-- "k"
-- "g"
-- "f"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "g"
-- "f"
-- "k"
-- "k"
-- "g"
-- "f"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
diff --git a/test/functional/python/ref/tetragonal/POSCAR-133-ref b/test/functional/python/ref/tetragonal/POSCAR-133-ref
deleted file mode 100644
index f5888dbb6..000000000
--- a/test/functional/python/ref/tetragonal/POSCAR-133-ref
+++ /dev/null
@@ -1,33 +0,0 @@
-wyckoffs:
-- "j"
-- "j"
-- "i"
-- "j"
-- "j"
-- "i"
-- "j"
-- "j"
-- "i"
-- "j"
-- "j"
-- "i"
-- "j"
-- "j"
-- "i"
-- "j"
-- "j"
-- "i"
-- "j"
-- "j"
-- "i"
-- "j"
-- "j"
-- "i"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
diff --git a/test/functional/python/ref/tetragonal/POSCAR-134-2-ref b/test/functional/python/ref/tetragonal/POSCAR-134-2-ref
deleted file mode 100644
index d9ef01fd4..000000000
--- a/test/functional/python/ref/tetragonal/POSCAR-134-2-ref
+++ /dev/null
@@ -1,17 +0,0 @@
-wyckoffs:
-- "f"
-- "f"
-- "f"
-- "f"
-- "e"
-- "b"
-- "b"
-- "e"
-- "e"
-- "e"
-- "c"
-- "a"
-- "c"
-- "a"
-- "c"
-- "c"
diff --git a/test/functional/python/ref/tetragonal/POSCAR-134-ref b/test/functional/python/ref/tetragonal/POSCAR-134-ref
deleted file mode 100644
index e37259470..000000000
--- a/test/functional/python/ref/tetragonal/POSCAR-134-ref
+++ /dev/null
@@ -1,51 +0,0 @@
-wyckoffs:
-- "d"
-- "c"
-- "d"
-- "c"
-- "d"
-- "c"
-- "d"
-- "c"
-- "a"
-- "m"
-- "m"
-- "m"
-- "a"
-- "m"
-- "m"
-- "m"
-- "m"
-- "m"
-- "m"
-- "m"
-- "m"
-- "m"
-- "m"
-- "m"
-- "m"
-- "m"
-- "m"
-- "m"
-- "m"
-- "m"
-- "m"
-- "m"
-- "m"
-- "m"
-- "m"
-- "m"
-- "m"
-- "m"
-- "m"
-- "m"
-- "m"
-- "m"
-- "m"
-- "m"
-- "m"
-- "m"
-- "m"
-- "m"
-- "m"
-- "m"
diff --git a/test/functional/python/ref/tetragonal/POSCAR-135-2-ref b/test/functional/python/ref/tetragonal/POSCAR-135-2-ref
deleted file mode 100644
index bbbca6905..000000000
--- a/test/functional/python/ref/tetragonal/POSCAR-135-2-ref
+++ /dev/null
@@ -1,29 +0,0 @@
-wyckoffs:
-- "d"
-- "d"
-- "d"
-- "d"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "g"
-- "h"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "h"
-- "g"
-- "h"
-- "g"
-- "h"
-- "h"
-- "h"
-- "h"
diff --git a/test/functional/python/ref/tetragonal/POSCAR-135-ref b/test/functional/python/ref/tetragonal/POSCAR-135-ref
deleted file mode 100644
index a06a2a910..000000000
--- a/test/functional/python/ref/tetragonal/POSCAR-135-ref
+++ /dev/null
@@ -1,29 +0,0 @@
-wyckoffs:
-- "d"
-- "d"
-- "d"
-- "d"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "g"
-- "h"
-- "g"
-- "h"
-- "g"
-- "h"
-- "g"
-- "h"
-- "g"
-- "g"
-- "g"
-- "g"
-- "h"
-- "h"
-- "h"
-- "h"
diff --git a/test/functional/python/ref/tetragonal/POSCAR-136-2-ref b/test/functional/python/ref/tetragonal/POSCAR-136-2-ref
deleted file mode 100644
index 2ddc0357b..000000000
--- a/test/functional/python/ref/tetragonal/POSCAR-136-2-ref
+++ /dev/null
@@ -1,7 +0,0 @@
-wyckoffs:
-- "a"
-- "a"
-- "f"
-- "f"
-- "f"
-- "f"
diff --git a/test/functional/python/ref/tetragonal/POSCAR-136-3-ref b/test/functional/python/ref/tetragonal/POSCAR-136-3-ref
deleted file mode 100644
index 2ddc0357b..000000000
--- a/test/functional/python/ref/tetragonal/POSCAR-136-3-ref
+++ /dev/null
@@ -1,7 +0,0 @@
-wyckoffs:
-- "a"
-- "a"
-- "f"
-- "f"
-- "f"
-- "f"
diff --git a/test/functional/python/ref/tetragonal/POSCAR-136-4-ref b/test/functional/python/ref/tetragonal/POSCAR-136-4-ref
deleted file mode 100644
index 298387cfb..000000000
--- a/test/functional/python/ref/tetragonal/POSCAR-136-4-ref
+++ /dev/null
@@ -1,13 +0,0 @@
-wyckoffs:
-- "b"
-- "d"
-- "b"
-- "d"
-- "d"
-- "d"
-- "a"
-- "a"
-- "f"
-- "f"
-- "f"
-- "f"
diff --git a/test/functional/python/ref/tetragonal/POSCAR-136-5-ref b/test/functional/python/ref/tetragonal/POSCAR-136-5-ref
deleted file mode 100644
index 31b94f03e..000000000
--- a/test/functional/python/ref/tetragonal/POSCAR-136-5-ref
+++ /dev/null
@@ -1,5 +0,0 @@
-wyckoffs:
-- "g"
-- "g"
-- "g"
-- "g"
diff --git a/test/functional/python/ref/tetragonal/POSCAR-136-ref b/test/functional/python/ref/tetragonal/POSCAR-136-ref
deleted file mode 100644
index 2ddc0357b..000000000
--- a/test/functional/python/ref/tetragonal/POSCAR-136-ref
+++ /dev/null
@@ -1,7 +0,0 @@
-wyckoffs:
-- "a"
-- "a"
-- "f"
-- "f"
-- "f"
-- "f"
diff --git a/test/functional/python/ref/tetragonal/POSCAR-137-2-ref b/test/functional/python/ref/tetragonal/POSCAR-137-2-ref
deleted file mode 100644
index 700f19db1..000000000
--- a/test/functional/python/ref/tetragonal/POSCAR-137-2-ref
+++ /dev/null
@@ -1,7 +0,0 @@
-wyckoffs:
-- "b"
-- "b"
-- "d"
-- "d"
-- "d"
-- "d"
diff --git a/test/functional/python/ref/tetragonal/POSCAR-137-3-ref b/test/functional/python/ref/tetragonal/POSCAR-137-3-ref
deleted file mode 100644
index 700f19db1..000000000
--- a/test/functional/python/ref/tetragonal/POSCAR-137-3-ref
+++ /dev/null
@@ -1,7 +0,0 @@
-wyckoffs:
-- "b"
-- "b"
-- "d"
-- "d"
-- "d"
-- "d"
diff --git a/test/functional/python/ref/tetragonal/POSCAR-138-2-ref b/test/functional/python/ref/tetragonal/POSCAR-138-2-ref
deleted file mode 100644
index 832475aad..000000000
--- a/test/functional/python/ref/tetragonal/POSCAR-138-2-ref
+++ /dev/null
@@ -1,9 +0,0 @@
-wyckoffs:
-- "d"
-- "d"
-- "d"
-- "d"
-- "e"
-- "e"
-- "e"
-- "e"
diff --git a/test/functional/python/ref/tetragonal/POSCAR-138-ref b/test/functional/python/ref/tetragonal/POSCAR-138-ref
deleted file mode 100644
index 5bfa85762..000000000
--- a/test/functional/python/ref/tetragonal/POSCAR-138-ref
+++ /dev/null
@@ -1,49 +0,0 @@
-wyckoffs:
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "i"
-- "i"
-- "j"
-- "i"
-- "i"
-- "j"
-- "i"
-- "i"
-- "j"
-- "i"
-- "i"
-- "j"
-- "i"
-- "i"
-- "j"
-- "i"
-- "i"
-- "j"
-- "i"
-- "i"
-- "j"
-- "j"
-- "j"
-- "i"
-- "i"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
diff --git a/test/functional/python/ref/tetragonal/POSCAR-139-2-ref b/test/functional/python/ref/tetragonal/POSCAR-139-2-ref
deleted file mode 100644
index f965b2eb1..000000000
--- a/test/functional/python/ref/tetragonal/POSCAR-139-2-ref
+++ /dev/null
@@ -1,11 +0,0 @@
-wyckoffs:
-- "a"
-- "a"
-- "d"
-- "d"
-- "d"
-- "d"
-- "e"
-- "e"
-- "e"
-- "e"
diff --git a/test/functional/python/ref/tetragonal/POSCAR-139-ref b/test/functional/python/ref/tetragonal/POSCAR-139-ref
deleted file mode 100644
index 895d67739..000000000
--- a/test/functional/python/ref/tetragonal/POSCAR-139-ref
+++ /dev/null
@@ -1,85 +0,0 @@
-wyckoffs:
-- "n"
-- "h"
-- "e"
-- "n"
-- "n"
-- "h"
-- "n"
-- "n"
-- "e"
-- "n"
-- "n"
-- "n"
-- "n"
-- "h"
-- "n"
-- "n"
-- "h"
-- "n"
-- "n"
-- "h"
-- "n"
-- "n"
-- "h"
-- "e"
-- "n"
-- "n"
-- "h"
-- "n"
-- "n"
-- "h"
-- "e"
-- "n"
-- "n"
-- "n"
-- "n"
-- "n"
-- "n"
-- "n"
-- "n"
-- "n"
-- "n"
-- "n"
-- "n"
-- "n"
-- "i"
-- "e"
-- "h"
-- "d"
-- "m"
-- "i"
-- "e"
-- "h"
-- "d"
-- "m"
-- "e"
-- "d"
-- "m"
-- "i"
-- "h"
-- "m"
-- "i"
-- "h"
-- "m"
-- "i"
-- "h"
-- "m"
-- "i"
-- "h"
-- "m"
-- "i"
-- "e"
-- "h"
-- "m"
-- "i"
-- "h"
-- "m"
-- "m"
-- "m"
-- "d"
-- "m"
-- "m"
-- "m"
-- "m"
-- "m"
diff --git a/test/functional/python/ref/tetragonal/POSCAR-140-2-ref b/test/functional/python/ref/tetragonal/POSCAR-140-2-ref
deleted file mode 100644
index af6952cbe..000000000
--- a/test/functional/python/ref/tetragonal/POSCAR-140-2-ref
+++ /dev/null
@@ -1,33 +0,0 @@
-wyckoffs:
-- "b"
-- "k"
-- "b"
-- "k"
-- "b"
-- "k"
-- "b"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "a"
-- "h"
-- "a"
-- "h"
-- "a"
-- "h"
-- "a"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
diff --git a/test/functional/python/ref/tetragonal/POSCAR-140-ref b/test/functional/python/ref/tetragonal/POSCAR-140-ref
deleted file mode 100644
index f5f143706..000000000
--- a/test/functional/python/ref/tetragonal/POSCAR-140-ref
+++ /dev/null
@@ -1,205 +0,0 @@
-wyckoffs:
-- "b"
-- "g"
-- "g"
-- "h"
-- "m"
-- "m"
-- "m"
-- "m"
-- "m"
-- "m"
-- "b"
-- "g"
-- "g"
-- "h"
-- "m"
-- "m"
-- "m"
-- "b"
-- "g"
-- "g"
-- "h"
-- "m"
-- "m"
-- "m"
-- "g"
-- "g"
-- "h"
-- "m"
-- "m"
-- "m"
-- "g"
-- "g"
-- "h"
-- "m"
-- "m"
-- "m"
-- "b"
-- "g"
-- "g"
-- "h"
-- "m"
-- "m"
-- "m"
-- "m"
-- "m"
-- "m"
-- "m"
-- "m"
-- "m"
-- "g"
-- "g"
-- "m"
-- "m"
-- "m"
-- "m"
-- "m"
-- "m"
-- "h"
-- "m"
-- "m"
-- "m"
-- "m"
-- "m"
-- "m"
-- "m"
-- "m"
-- "m"
-- "m"
-- "m"
-- "m"
-- "m"
-- "m"
-- "m"
-- "g"
-- "g"
-- "h"
-- "m"
-- "m"
-- "m"
-- "m"
-- "m"
-- "m"
-- "m"
-- "m"
-- "m"
-- "m"
-- "m"
-- "m"
-- "m"
-- "m"
-- "m"
-- "m"
-- "m"
-- "m"
-- "m"
-- "m"
-- "m"
-- "m"
-- "m"
-- "m"
-- "m"
-- "m"
-- "m"
-- "m"
-- "m"
-- "m"
-- "m"
-- "m"
-- "m"
-- "m"
-- "m"
-- "m"
-- "m"
-- "m"
-- "m"
-- "m"
-- "m"
-- "m"
-- "m"
-- "m"
-- "m"
-- "m"
-- "m"
-- "m"
-- "c"
-- "a"
-- "f"
-- "f"
-- "h"
-- "l"
-- "l"
-- "l"
-- "c"
-- "a"
-- "f"
-- "f"
-- "h"
-- "l"
-- "l"
-- "l"
-- "a"
-- "f"
-- "f"
-- "h"
-- "l"
-- "l"
-- "l"
-- "a"
-- "f"
-- "f"
-- "h"
-- "l"
-- "l"
-- "l"
-- "h"
-- "l"
-- "l"
-- "l"
-- "h"
-- "l"
-- "l"
-- "l"
-- "h"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "c"
-- "f"
-- "f"
-- "h"
-- "c"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
diff --git a/test/functional/python/ref/tetragonal/POSCAR-141-2-ref b/test/functional/python/ref/tetragonal/POSCAR-141-2-ref
deleted file mode 100644
index f1e1d3eac..000000000
--- a/test/functional/python/ref/tetragonal/POSCAR-141-2-ref
+++ /dev/null
@@ -1,65 +0,0 @@
-wyckoffs:
-- "e"
-- "d"
-- "e"
-- "d"
-- "e"
-- "e"
-- "e"
-- "d"
-- "e"
-- "d"
-- "e"
-- "e"
-- "d"
-- "d"
-- "d"
-- "d"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
diff --git a/test/functional/python/ref/tetragonal/POSCAR-141-ref b/test/functional/python/ref/tetragonal/POSCAR-141-ref
deleted file mode 100644
index 5cbd4d73b..000000000
--- a/test/functional/python/ref/tetragonal/POSCAR-141-ref
+++ /dev/null
@@ -1,25 +0,0 @@
-wyckoffs:
-- "b"
-- "b"
-- "b"
-- "b"
-- "a"
-- "a"
-- "a"
-- "a"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
diff --git a/test/functional/python/ref/tetragonal/POSCAR-142-2-ref b/test/functional/python/ref/tetragonal/POSCAR-142-2-ref
deleted file mode 100644
index c6e219c55..000000000
--- a/test/functional/python/ref/tetragonal/POSCAR-142-2-ref
+++ /dev/null
@@ -1,97 +0,0 @@
-wyckoffs:
-- "d"
-- "e"
-- "g"
-- "d"
-- "e"
-- "g"
-- "d"
-- "e"
-- "g"
-- "d"
-- "e"
-- "g"
-- "d"
-- "e"
-- "g"
-- "d"
-- "e"
-- "g"
-- "d"
-- "e"
-- "g"
-- "d"
-- "e"
-- "g"
-- "e"
-- "g"
-- "e"
-- "g"
-- "e"
-- "g"
-- "e"
-- "g"
-- "e"
-- "g"
-- "e"
-- "g"
-- "e"
-- "g"
-- "e"
-- "g"
-- "d"
-- "g"
-- "d"
-- "g"
-- "d"
-- "g"
-- "d"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "d"
-- "g"
-- "d"
-- "g"
-- "d"
-- "g"
-- "d"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
diff --git a/test/functional/python/ref/tetragonal/POSCAR-142-3-ref b/test/functional/python/ref/tetragonal/POSCAR-142-3-ref
deleted file mode 100644
index 9b6333c2c..000000000
--- a/test/functional/python/ref/tetragonal/POSCAR-142-3-ref
+++ /dev/null
@@ -1,89 +0,0 @@
-wyckoffs:
-- "e"
-- "e"
-- "e"
-- "e"
-- "a"
-- "a"
-- "e"
-- "e"
-- "e"
-- "e"
-- "a"
-- "a"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "e"
-- "e"
-- "e"
-- "e"
-- "b"
-- "b"
-- "e"
-- "e"
-- "e"
-- "e"
-- "b"
-- "b"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
diff --git a/test/functional/python/ref/tetragonal/POSCAR-142-ref b/test/functional/python/ref/tetragonal/POSCAR-142-ref
deleted file mode 100644
index cad14e450..000000000
--- a/test/functional/python/ref/tetragonal/POSCAR-142-ref
+++ /dev/null
@@ -1,233 +0,0 @@
-wyckoffs:
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "d"
-- "g"
-- "g"
-- "d"
-- "g"
-- "g"
-- "d"
-- "g"
-- "g"
-- "d"
-- "g"
-- "g"
-- "d"
-- "g"
-- "g"
-- "d"
-- "g"
-- "g"
-- "d"
-- "g"
-- "g"
-- "d"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "d"
-- "g"
-- "g"
-- "d"
-- "g"
-- "g"
-- "d"
-- "g"
-- "g"
-- "d"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "d"
-- "g"
-- "g"
-- "d"
-- "g"
-- "g"
-- "d"
-- "g"
-- "g"
-- "d"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
diff --git a/test/functional/python/ref/tetragonal/unitcell_100-ref.yaml b/test/functional/python/ref/tetragonal/unitcell_100-ref.yaml
new file mode 100644
index 000000000..f6398c0e9
--- /dev/null
+++ b/test/functional/python/ref/tetragonal/unitcell_100-ref.yaml
@@ -0,0 +1,17 @@
+wyckoffs:
+- "d"
+- "d"
+- "d"
+- "d"
+- "d"
+- "d"
+- "d"
+- "d"
+- "d"
+- "d"
+- "d"
+- "d"
+- "d"
+- "d"
+- "d"
+- "d"
diff --git a/test/functional/python/ref/tetragonal/unitcell_101-ref.yaml b/test/functional/python/ref/tetragonal/unitcell_101-ref.yaml
new file mode 100644
index 000000000..e2bab0588
--- /dev/null
+++ b/test/functional/python/ref/tetragonal/unitcell_101-ref.yaml
@@ -0,0 +1,17 @@
+wyckoffs:
+- "e"
+- "e"
+- "e"
+- "e"
+- "e"
+- "e"
+- "e"
+- "e"
+- "e"
+- "e"
+- "e"
+- "e"
+- "e"
+- "e"
+- "e"
+- "e"
diff --git a/test/functional/python/ref/tetragonal/unitcell_102-ref.yaml b/test/functional/python/ref/tetragonal/unitcell_102-ref.yaml
new file mode 100644
index 000000000..f6398c0e9
--- /dev/null
+++ b/test/functional/python/ref/tetragonal/unitcell_102-ref.yaml
@@ -0,0 +1,17 @@
+wyckoffs:
+- "d"
+- "d"
+- "d"
+- "d"
+- "d"
+- "d"
+- "d"
+- "d"
+- "d"
+- "d"
+- "d"
+- "d"
+- "d"
+- "d"
+- "d"
+- "d"
diff --git a/test/functional/python/ref/tetragonal/unitcell_103-ref.yaml b/test/functional/python/ref/tetragonal/unitcell_103-ref.yaml
new file mode 100644
index 000000000..f6398c0e9
--- /dev/null
+++ b/test/functional/python/ref/tetragonal/unitcell_103-ref.yaml
@@ -0,0 +1,17 @@
+wyckoffs:
+- "d"
+- "d"
+- "d"
+- "d"
+- "d"
+- "d"
+- "d"
+- "d"
+- "d"
+- "d"
+- "d"
+- "d"
+- "d"
+- "d"
+- "d"
+- "d"
diff --git a/test/functional/python/ref/tetragonal/unitcell_104-ref.yaml b/test/functional/python/ref/tetragonal/unitcell_104-ref.yaml
new file mode 100644
index 000000000..2fc12caf4
--- /dev/null
+++ b/test/functional/python/ref/tetragonal/unitcell_104-ref.yaml
@@ -0,0 +1,17 @@
+wyckoffs:
+- "c"
+- "c"
+- "c"
+- "c"
+- "c"
+- "c"
+- "c"
+- "c"
+- "c"
+- "c"
+- "c"
+- "c"
+- "c"
+- "c"
+- "c"
+- "c"
diff --git a/test/functional/python/ref/tetragonal/unitcell_105-ref.yaml b/test/functional/python/ref/tetragonal/unitcell_105-ref.yaml
new file mode 100644
index 000000000..e7dac250b
--- /dev/null
+++ b/test/functional/python/ref/tetragonal/unitcell_105-ref.yaml
@@ -0,0 +1,17 @@
+wyckoffs:
+- "f"
+- "f"
+- "f"
+- "f"
+- "f"
+- "f"
+- "f"
+- "f"
+- "f"
+- "f"
+- "f"
+- "f"
+- "f"
+- "f"
+- "f"
+- "f"
diff --git a/test/functional/python/ref/tetragonal/unitcell_106-ref.yaml b/test/functional/python/ref/tetragonal/unitcell_106-ref.yaml
new file mode 100644
index 000000000..2fc12caf4
--- /dev/null
+++ b/test/functional/python/ref/tetragonal/unitcell_106-ref.yaml
@@ -0,0 +1,17 @@
+wyckoffs:
+- "c"
+- "c"
+- "c"
+- "c"
+- "c"
+- "c"
+- "c"
+- "c"
+- "c"
+- "c"
+- "c"
+- "c"
+- "c"
+- "c"
+- "c"
+- "c"
diff --git a/test/functional/python/ref/tetragonal/unitcell_107-ref.yaml b/test/functional/python/ref/tetragonal/unitcell_107-ref.yaml
new file mode 100644
index 000000000..43045381d
--- /dev/null
+++ b/test/functional/python/ref/tetragonal/unitcell_107-ref.yaml
@@ -0,0 +1,33 @@
+wyckoffs:
+- "e"
+- "e"
+- "e"
+- "e"
+- "e"
+- "e"
+- "e"
+- "e"
+- "e"
+- "e"
+- "e"
+- "e"
+- "e"
+- "e"
+- "e"
+- "e"
+- "e"
+- "e"
+- "e"
+- "e"
+- "e"
+- "e"
+- "e"
+- "e"
+- "e"
+- "e"
+- "e"
+- "e"
+- "e"
+- "e"
+- "e"
+- "e"
diff --git a/test/functional/python/ref/tetragonal/unitcell_108-ref.yaml b/test/functional/python/ref/tetragonal/unitcell_108-ref.yaml
new file mode 100644
index 000000000..bd48367f6
--- /dev/null
+++ b/test/functional/python/ref/tetragonal/unitcell_108-ref.yaml
@@ -0,0 +1,33 @@
+wyckoffs:
+- "d"
+- "d"
+- "d"
+- "d"
+- "d"
+- "d"
+- "d"
+- "d"
+- "d"
+- "d"
+- "d"
+- "d"
+- "d"
+- "d"
+- "d"
+- "d"
+- "d"
+- "d"
+- "d"
+- "d"
+- "d"
+- "d"
+- "d"
+- "d"
+- "d"
+- "d"
+- "d"
+- "d"
+- "d"
+- "d"
+- "d"
+- "d"
diff --git a/test/functional/python/ref/tetragonal/unitcell_109-ref.yaml b/test/functional/python/ref/tetragonal/unitcell_109-ref.yaml
new file mode 100644
index 000000000..df7484be1
--- /dev/null
+++ b/test/functional/python/ref/tetragonal/unitcell_109-ref.yaml
@@ -0,0 +1,33 @@
+wyckoffs:
+- "c"
+- "c"
+- "c"
+- "c"
+- "c"
+- "c"
+- "c"
+- "c"
+- "c"
+- "c"
+- "c"
+- "c"
+- "c"
+- "c"
+- "c"
+- "c"
+- "c"
+- "c"
+- "c"
+- "c"
+- "c"
+- "c"
+- "c"
+- "c"
+- "c"
+- "c"
+- "c"
+- "c"
+- "c"
+- "c"
+- "c"
+- "c"
diff --git a/test/functional/python/ref/tetragonal/unitcell_110-ref.yaml b/test/functional/python/ref/tetragonal/unitcell_110-ref.yaml
new file mode 100644
index 000000000..0bf6579a9
--- /dev/null
+++ b/test/functional/python/ref/tetragonal/unitcell_110-ref.yaml
@@ -0,0 +1,33 @@
+wyckoffs:
+- "b"
+- "b"
+- "b"
+- "b"
+- "b"
+- "b"
+- "b"
+- "b"
+- "b"
+- "b"
+- "b"
+- "b"
+- "b"
+- "b"
+- "b"
+- "b"
+- "b"
+- "b"
+- "b"
+- "b"
+- "b"
+- "b"
+- "b"
+- "b"
+- "b"
+- "b"
+- "b"
+- "b"
+- "b"
+- "b"
+- "b"
+- "b"
diff --git a/test/functional/python/ref/tetragonal/unitcell_111-ref.yaml b/test/functional/python/ref/tetragonal/unitcell_111-ref.yaml
new file mode 100644
index 000000000..68ae35a56
--- /dev/null
+++ b/test/functional/python/ref/tetragonal/unitcell_111-ref.yaml
@@ -0,0 +1,17 @@
+wyckoffs:
+- "o"
+- "o"
+- "o"
+- "o"
+- "o"
+- "o"
+- "o"
+- "o"
+- "o"
+- "o"
+- "o"
+- "o"
+- "o"
+- "o"
+- "o"
+- "o"
diff --git a/test/functional/python/ref/tetragonal/unitcell_112-ref.yaml b/test/functional/python/ref/tetragonal/unitcell_112-ref.yaml
new file mode 100644
index 000000000..8daf160d8
--- /dev/null
+++ b/test/functional/python/ref/tetragonal/unitcell_112-ref.yaml
@@ -0,0 +1,17 @@
+wyckoffs:
+- "n"
+- "n"
+- "n"
+- "n"
+- "n"
+- "n"
+- "n"
+- "n"
+- "n"
+- "n"
+- "n"
+- "n"
+- "n"
+- "n"
+- "n"
+- "n"
diff --git a/test/functional/python/ref/tetragonal/unitcell_113-ref.yaml b/test/functional/python/ref/tetragonal/unitcell_113-ref.yaml
new file mode 100644
index 000000000..e7dac250b
--- /dev/null
+++ b/test/functional/python/ref/tetragonal/unitcell_113-ref.yaml
@@ -0,0 +1,17 @@
+wyckoffs:
+- "f"
+- "f"
+- "f"
+- "f"
+- "f"
+- "f"
+- "f"
+- "f"
+- "f"
+- "f"
+- "f"
+- "f"
+- "f"
+- "f"
+- "f"
+- "f"
diff --git a/test/functional/python/ref/tetragonal/unitcell_114-ref.yaml b/test/functional/python/ref/tetragonal/unitcell_114-ref.yaml
new file mode 100644
index 000000000..e2bab0588
--- /dev/null
+++ b/test/functional/python/ref/tetragonal/unitcell_114-ref.yaml
@@ -0,0 +1,17 @@
+wyckoffs:
+- "e"
+- "e"
+- "e"
+- "e"
+- "e"
+- "e"
+- "e"
+- "e"
+- "e"
+- "e"
+- "e"
+- "e"
+- "e"
+- "e"
+- "e"
+- "e"
diff --git a/test/functional/python/ref/tetragonal/unitcell_115-ref.yaml b/test/functional/python/ref/tetragonal/unitcell_115-ref.yaml
new file mode 100644
index 000000000..d992a6c1a
--- /dev/null
+++ b/test/functional/python/ref/tetragonal/unitcell_115-ref.yaml
@@ -0,0 +1,17 @@
+wyckoffs:
+- "l"
+- "l"
+- "l"
+- "l"
+- "l"
+- "l"
+- "l"
+- "l"
+- "l"
+- "l"
+- "l"
+- "l"
+- "l"
+- "l"
+- "l"
+- "l"
diff --git a/test/functional/python/ref/tetragonal/unitcell_116-ref.yaml b/test/functional/python/ref/tetragonal/unitcell_116-ref.yaml
new file mode 100644
index 000000000..a261bd5f7
--- /dev/null
+++ b/test/functional/python/ref/tetragonal/unitcell_116-ref.yaml
@@ -0,0 +1,17 @@
+wyckoffs:
+- "j"
+- "j"
+- "j"
+- "j"
+- "j"
+- "j"
+- "j"
+- "j"
+- "j"
+- "j"
+- "j"
+- "j"
+- "j"
+- "j"
+- "j"
+- "j"
diff --git a/test/functional/python/ref/tetragonal/unitcell_117-ref.yaml b/test/functional/python/ref/tetragonal/unitcell_117-ref.yaml
new file mode 100644
index 000000000..b5b2cb392
--- /dev/null
+++ b/test/functional/python/ref/tetragonal/unitcell_117-ref.yaml
@@ -0,0 +1,17 @@
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diff --git a/test/functional/python/ref/tetragonal/unitcell_118-ref.yaml b/test/functional/python/ref/tetragonal/unitcell_118-ref.yaml
new file mode 100644
index 000000000..b5b2cb392
--- /dev/null
+++ b/test/functional/python/ref/tetragonal/unitcell_118-ref.yaml
@@ -0,0 +1,17 @@
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diff --git a/test/functional/python/ref/tetragonal/unitcell_119-ref.yaml b/test/functional/python/ref/tetragonal/unitcell_119-ref.yaml
new file mode 100644
index 000000000..453c03911
--- /dev/null
+++ b/test/functional/python/ref/tetragonal/unitcell_119-ref.yaml
@@ -0,0 +1,33 @@
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diff --git a/test/functional/python/ref/tetragonal/unitcell_120-ref.yaml b/test/functional/python/ref/tetragonal/unitcell_120-ref.yaml
new file mode 100644
index 000000000..05837b8cc
--- /dev/null
+++ b/test/functional/python/ref/tetragonal/unitcell_120-ref.yaml
@@ -0,0 +1,33 @@
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diff --git a/test/functional/python/ref/tetragonal/unitcell_121-ref.yaml b/test/functional/python/ref/tetragonal/unitcell_121-ref.yaml
new file mode 100644
index 000000000..453c03911
--- /dev/null
+++ b/test/functional/python/ref/tetragonal/unitcell_121-ref.yaml
@@ -0,0 +1,33 @@
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new file mode 100644
index 000000000..43045381d
--- /dev/null
+++ b/test/functional/python/ref/tetragonal/unitcell_122-ref.yaml
@@ -0,0 +1,33 @@
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new file mode 100644
index 000000000..e86f403ce
--- /dev/null
+++ b/test/functional/python/ref/tetragonal/unitcell_123-ref.yaml
@@ -0,0 +1,33 @@
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new file mode 100644
index 000000000..166b78e85
--- /dev/null
+++ b/test/functional/python/ref/tetragonal/unitcell_124-ref.yaml
@@ -0,0 +1,33 @@
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new file mode 100644
index 000000000..166b78e85
--- /dev/null
+++ b/test/functional/python/ref/tetragonal/unitcell_125-ref.yaml
@@ -0,0 +1,33 @@
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new file mode 100644
index 000000000..7804f90b6
--- /dev/null
+++ b/test/functional/python/ref/tetragonal/unitcell_126-ref.yaml
@@ -0,0 +1,33 @@
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new file mode 100644
index 000000000..26e0a49c0
--- /dev/null
+++ b/test/functional/python/ref/tetragonal/unitcell_127-ref.yaml
@@ -0,0 +1,33 @@
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new file mode 100644
index 000000000..05837b8cc
--- /dev/null
+++ b/test/functional/python/ref/tetragonal/unitcell_128-ref.yaml
@@ -0,0 +1,33 @@
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new file mode 100644
index 000000000..7804f90b6
--- /dev/null
+++ b/test/functional/python/ref/tetragonal/unitcell_129-ref.yaml
@@ -0,0 +1,33 @@
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new file mode 100644
index 000000000..ab795b2a8
--- /dev/null
+++ b/test/functional/python/ref/tetragonal/unitcell_130-ref.yaml
@@ -0,0 +1,33 @@
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new file mode 100644
index 000000000..80439d093
--- /dev/null
+++ b/test/functional/python/ref/tetragonal/unitcell_131-ref.yaml
@@ -0,0 +1,33 @@
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new file mode 100644
index 000000000..1e375f1d7
--- /dev/null
+++ b/test/functional/python/ref/tetragonal/unitcell_132-ref.yaml
@@ -0,0 +1,33 @@
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new file mode 100644
index 000000000..7804f90b6
--- /dev/null
+++ b/test/functional/python/ref/tetragonal/unitcell_133-ref.yaml
@@ -0,0 +1,33 @@
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new file mode 100644
index 000000000..166b78e85
--- /dev/null
+++ b/test/functional/python/ref/tetragonal/unitcell_134-ref.yaml
@@ -0,0 +1,33 @@
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new file mode 100644
index 000000000..05837b8cc
--- /dev/null
+++ b/test/functional/python/ref/tetragonal/unitcell_135-ref.yaml
@@ -0,0 +1,33 @@
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new file mode 100644
index 000000000..7804f90b6
--- /dev/null
+++ b/test/functional/python/ref/tetragonal/unitcell_136-ref.yaml
@@ -0,0 +1,33 @@
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diff --git a/test/functional/python/ref/tetragonal/unitcell_137-ref.yaml b/test/functional/python/ref/tetragonal/unitcell_137-ref.yaml
new file mode 100644
index 000000000..c454581b0
--- /dev/null
+++ b/test/functional/python/ref/tetragonal/unitcell_137-ref.yaml
@@ -0,0 +1,33 @@
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diff --git a/test/functional/python/ref/tetragonal/unitcell_138-ref.yaml b/test/functional/python/ref/tetragonal/unitcell_138-ref.yaml
new file mode 100644
index 000000000..453c03911
--- /dev/null
+++ b/test/functional/python/ref/tetragonal/unitcell_138-ref.yaml
@@ -0,0 +1,33 @@
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new file mode 100644
index 000000000..c42d39c94
--- /dev/null
+++ b/test/functional/python/ref/tetragonal/unitcell_139-ref.yaml
@@ -0,0 +1,65 @@
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diff --git a/test/functional/python/ref/tetragonal/unitcell_140-ref.yaml b/test/functional/python/ref/tetragonal/unitcell_140-ref.yaml
new file mode 100644
index 000000000..cfea77552
--- /dev/null
+++ b/test/functional/python/ref/tetragonal/unitcell_140-ref.yaml
@@ -0,0 +1,65 @@
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diff --git a/test/functional/python/ref/tetragonal/unitcell_141-ref.yaml b/test/functional/python/ref/tetragonal/unitcell_141-ref.yaml
new file mode 100644
index 000000000..b33664cdd
--- /dev/null
+++ b/test/functional/python/ref/tetragonal/unitcell_141-ref.yaml
@@ -0,0 +1,65 @@
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diff --git a/test/functional/python/ref/tetragonal/unitcell_142-ref.yaml b/test/functional/python/ref/tetragonal/unitcell_142-ref.yaml
new file mode 100644
index 000000000..8fbafb348
--- /dev/null
+++ b/test/functional/python/ref/tetragonal/unitcell_142-ref.yaml
@@ -0,0 +1,65 @@
+wyckoffs:
+- "g"
+- "g"
+- "g"
+- "g"
+- "g"
+- "g"
+- "g"
+- "g"
+- "g"
+- "g"
+- "g"
+- "g"
+- "g"
+- "g"
+- "g"
+- "g"
+- "g"
+- "g"
+- "g"
+- "g"
+- "g"
+- "g"
+- "g"
+- "g"
+- "g"
+- "g"
+- "g"
+- "g"
+- "g"
+- "g"
+- "g"
+- "g"
+- "g"
+- "g"
+- "g"
+- "g"
+- "g"
+- "g"
+- "g"
+- "g"
+- "g"
+- "g"
+- "g"
+- "g"
+- "g"
+- "g"
+- "g"
+- "g"
+- "g"
+- "g"
+- "g"
+- "g"
+- "g"
+- "g"
+- "g"
+- "g"
+- "g"
+- "g"
+- "g"
+- "g"
+- "g"
+- "g"
+- "g"
+- "g"
diff --git a/test/functional/python/ref/tetragonal/unitcell_75-ref.yaml b/test/functional/python/ref/tetragonal/unitcell_75-ref.yaml
new file mode 100644
index 000000000..ecbf38041
--- /dev/null
+++ b/test/functional/python/ref/tetragonal/unitcell_75-ref.yaml
@@ -0,0 +1,9 @@
+wyckoffs:
+- "d"
+- "d"
+- "d"
+- "d"
+- "d"
+- "d"
+- "d"
+- "d"
diff --git a/test/functional/python/ref/tetragonal/unitcell_76-ref.yaml b/test/functional/python/ref/tetragonal/unitcell_76-ref.yaml
new file mode 100644
index 000000000..357cfbc63
--- /dev/null
+++ b/test/functional/python/ref/tetragonal/unitcell_76-ref.yaml
@@ -0,0 +1,9 @@
+wyckoffs:
+- "a"
+- "a"
+- "a"
+- "a"
+- "a"
+- "a"
+- "a"
+- "a"
diff --git a/test/functional/python/ref/tetragonal/unitcell_77-ref.yaml b/test/functional/python/ref/tetragonal/unitcell_77-ref.yaml
new file mode 100644
index 000000000..ecbf38041
--- /dev/null
+++ b/test/functional/python/ref/tetragonal/unitcell_77-ref.yaml
@@ -0,0 +1,9 @@
+wyckoffs:
+- "d"
+- "d"
+- "d"
+- "d"
+- "d"
+- "d"
+- "d"
+- "d"
diff --git a/test/functional/python/ref/tetragonal/unitcell_78-ref.yaml b/test/functional/python/ref/tetragonal/unitcell_78-ref.yaml
new file mode 100644
index 000000000..357cfbc63
--- /dev/null
+++ b/test/functional/python/ref/tetragonal/unitcell_78-ref.yaml
@@ -0,0 +1,9 @@
+wyckoffs:
+- "a"
+- "a"
+- "a"
+- "a"
+- "a"
+- "a"
+- "a"
+- "a"
diff --git a/test/functional/python/ref/tetragonal/unitcell_79-ref.yaml b/test/functional/python/ref/tetragonal/unitcell_79-ref.yaml
new file mode 100644
index 000000000..2fc12caf4
--- /dev/null
+++ b/test/functional/python/ref/tetragonal/unitcell_79-ref.yaml
@@ -0,0 +1,17 @@
+wyckoffs:
+- "c"
+- "c"
+- "c"
+- "c"
+- "c"
+- "c"
+- "c"
+- "c"
+- "c"
+- "c"
+- "c"
+- "c"
+- "c"
+- "c"
+- "c"
+- "c"
diff --git a/test/functional/python/ref/tetragonal/unitcell_80-ref.yaml b/test/functional/python/ref/tetragonal/unitcell_80-ref.yaml
new file mode 100644
index 000000000..18b89487d
--- /dev/null
+++ b/test/functional/python/ref/tetragonal/unitcell_80-ref.yaml
@@ -0,0 +1,17 @@
+wyckoffs:
+- "b"
+- "b"
+- "b"
+- "b"
+- "b"
+- "b"
+- "b"
+- "b"
+- "b"
+- "b"
+- "b"
+- "b"
+- "b"
+- "b"
+- "b"
+- "b"
diff --git a/test/functional/python/ref/tetragonal/unitcell_81-ref.yaml b/test/functional/python/ref/tetragonal/unitcell_81-ref.yaml
new file mode 100644
index 000000000..273331d7b
--- /dev/null
+++ b/test/functional/python/ref/tetragonal/unitcell_81-ref.yaml
@@ -0,0 +1,9 @@
+wyckoffs:
+- "h"
+- "h"
+- "h"
+- "h"
+- "h"
+- "h"
+- "h"
+- "h"
diff --git a/test/functional/python/ref/tetragonal/unitcell_82-ref.yaml b/test/functional/python/ref/tetragonal/unitcell_82-ref.yaml
new file mode 100644
index 000000000..bf2bdd62f
--- /dev/null
+++ b/test/functional/python/ref/tetragonal/unitcell_82-ref.yaml
@@ -0,0 +1,17 @@
+wyckoffs:
+- "g"
+- "g"
+- "g"
+- "g"
+- "g"
+- "g"
+- "g"
+- "g"
+- "g"
+- "g"
+- "g"
+- "g"
+- "g"
+- "g"
+- "g"
+- "g"
diff --git a/test/functional/python/ref/tetragonal/unitcell_83-ref.yaml b/test/functional/python/ref/tetragonal/unitcell_83-ref.yaml
new file mode 100644
index 000000000..d992a6c1a
--- /dev/null
+++ b/test/functional/python/ref/tetragonal/unitcell_83-ref.yaml
@@ -0,0 +1,17 @@
+wyckoffs:
+- "l"
+- "l"
+- "l"
+- "l"
+- "l"
+- "l"
+- "l"
+- "l"
+- "l"
+- "l"
+- "l"
+- "l"
+- "l"
+- "l"
+- "l"
+- "l"
diff --git a/test/functional/python/ref/tetragonal/unitcell_84-ref.yaml b/test/functional/python/ref/tetragonal/unitcell_84-ref.yaml
new file mode 100644
index 000000000..7a14b8d54
--- /dev/null
+++ b/test/functional/python/ref/tetragonal/unitcell_84-ref.yaml
@@ -0,0 +1,17 @@
+wyckoffs:
+- "k"
+- "k"
+- "k"
+- "k"
+- "k"
+- "k"
+- "k"
+- "k"
+- "k"
+- "k"
+- "k"
+- "k"
+- "k"
+- "k"
+- "k"
+- "k"
diff --git a/test/functional/python/ref/tetragonal/unitcell_85-ref.yaml b/test/functional/python/ref/tetragonal/unitcell_85-ref.yaml
new file mode 100644
index 000000000..bf2bdd62f
--- /dev/null
+++ b/test/functional/python/ref/tetragonal/unitcell_85-ref.yaml
@@ -0,0 +1,17 @@
+wyckoffs:
+- "g"
+- "g"
+- "g"
+- "g"
+- "g"
+- "g"
+- "g"
+- "g"
+- "g"
+- "g"
+- "g"
+- "g"
+- "g"
+- "g"
+- "g"
+- "g"
diff --git a/test/functional/python/ref/tetragonal/unitcell_86-ref.yaml b/test/functional/python/ref/tetragonal/unitcell_86-ref.yaml
new file mode 100644
index 000000000..bf2bdd62f
--- /dev/null
+++ b/test/functional/python/ref/tetragonal/unitcell_86-ref.yaml
@@ -0,0 +1,17 @@
+wyckoffs:
+- "g"
+- "g"
+- "g"
+- "g"
+- "g"
+- "g"
+- "g"
+- "g"
+- "g"
+- "g"
+- "g"
+- "g"
+- "g"
+- "g"
+- "g"
+- "g"
diff --git a/test/functional/python/ref/tetragonal/unitcell_87-ref.yaml b/test/functional/python/ref/tetragonal/unitcell_87-ref.yaml
new file mode 100644
index 000000000..05837b8cc
--- /dev/null
+++ b/test/functional/python/ref/tetragonal/unitcell_87-ref.yaml
@@ -0,0 +1,33 @@
+wyckoffs:
+- "i"
+- "i"
+- "i"
+- "i"
+- "i"
+- "i"
+- "i"
+- "i"
+- "i"
+- "i"
+- "i"
+- "i"
+- "i"
+- "i"
+- "i"
+- "i"
+- "i"
+- "i"
+- "i"
+- "i"
+- "i"
+- "i"
+- "i"
+- "i"
+- "i"
+- "i"
+- "i"
+- "i"
+- "i"
+- "i"
+- "i"
+- "i"
diff --git a/test/functional/python/ref/tetragonal/unitcell_88-ref.yaml b/test/functional/python/ref/tetragonal/unitcell_88-ref.yaml
new file mode 100644
index 000000000..da922d43f
--- /dev/null
+++ b/test/functional/python/ref/tetragonal/unitcell_88-ref.yaml
@@ -0,0 +1,33 @@
+wyckoffs:
+- "f"
+- "f"
+- "f"
+- "f"
+- "f"
+- "f"
+- "f"
+- "f"
+- "f"
+- "f"
+- "f"
+- "f"
+- "f"
+- "f"
+- "f"
+- "f"
+- "f"
+- "f"
+- "f"
+- "f"
+- "f"
+- "f"
+- "f"
+- "f"
+- "f"
+- "f"
+- "f"
+- "f"
+- "f"
+- "f"
+- "f"
+- "f"
diff --git a/test/functional/python/ref/tetragonal/unitcell_89-ref.yaml b/test/functional/python/ref/tetragonal/unitcell_89-ref.yaml
new file mode 100644
index 000000000..c487cf8a8
--- /dev/null
+++ b/test/functional/python/ref/tetragonal/unitcell_89-ref.yaml
@@ -0,0 +1,17 @@
+wyckoffs:
+- "p"
+- "p"
+- "p"
+- "p"
+- "p"
+- "p"
+- "p"
+- "p"
+- "p"
+- "p"
+- "p"
+- "p"
+- "p"
+- "p"
+- "p"
+- "p"
diff --git a/test/functional/python/ref/tetragonal/unitcell_90-ref.yaml b/test/functional/python/ref/tetragonal/unitcell_90-ref.yaml
new file mode 100644
index 000000000..bf2bdd62f
--- /dev/null
+++ b/test/functional/python/ref/tetragonal/unitcell_90-ref.yaml
@@ -0,0 +1,17 @@
+wyckoffs:
+- "g"
+- "g"
+- "g"
+- "g"
+- "g"
+- "g"
+- "g"
+- "g"
+- "g"
+- "g"
+- "g"
+- "g"
+- "g"
+- "g"
+- "g"
+- "g"
diff --git a/test/functional/python/ref/tetragonal/unitcell_91-ref.yaml b/test/functional/python/ref/tetragonal/unitcell_91-ref.yaml
new file mode 100644
index 000000000..f6398c0e9
--- /dev/null
+++ b/test/functional/python/ref/tetragonal/unitcell_91-ref.yaml
@@ -0,0 +1,17 @@
+wyckoffs:
+- "d"
+- "d"
+- "d"
+- "d"
+- "d"
+- "d"
+- "d"
+- "d"
+- "d"
+- "d"
+- "d"
+- "d"
+- "d"
+- "d"
+- "d"
+- "d"
diff --git a/test/functional/python/ref/tetragonal/unitcell_92-ref.yaml b/test/functional/python/ref/tetragonal/unitcell_92-ref.yaml
new file mode 100644
index 000000000..18b89487d
--- /dev/null
+++ b/test/functional/python/ref/tetragonal/unitcell_92-ref.yaml
@@ -0,0 +1,17 @@
+wyckoffs:
+- "b"
+- "b"
+- "b"
+- "b"
+- "b"
+- "b"
+- "b"
+- "b"
+- "b"
+- "b"
+- "b"
+- "b"
+- "b"
+- "b"
+- "b"
+- "b"
diff --git a/test/functional/python/ref/tetragonal/unitcell_93-ref.yaml b/test/functional/python/ref/tetragonal/unitcell_93-ref.yaml
new file mode 100644
index 000000000..c487cf8a8
--- /dev/null
+++ b/test/functional/python/ref/tetragonal/unitcell_93-ref.yaml
@@ -0,0 +1,17 @@
+wyckoffs:
+- "p"
+- "p"
+- "p"
+- "p"
+- "p"
+- "p"
+- "p"
+- "p"
+- "p"
+- "p"
+- "p"
+- "p"
+- "p"
+- "p"
+- "p"
+- "p"
diff --git a/test/functional/python/ref/tetragonal/unitcell_94-ref.yaml b/test/functional/python/ref/tetragonal/unitcell_94-ref.yaml
new file mode 100644
index 000000000..bf2bdd62f
--- /dev/null
+++ b/test/functional/python/ref/tetragonal/unitcell_94-ref.yaml
@@ -0,0 +1,17 @@
+wyckoffs:
+- "g"
+- "g"
+- "g"
+- "g"
+- "g"
+- "g"
+- "g"
+- "g"
+- "g"
+- "g"
+- "g"
+- "g"
+- "g"
+- "g"
+- "g"
+- "g"
diff --git a/test/functional/python/ref/tetragonal/unitcell_95-ref.yaml b/test/functional/python/ref/tetragonal/unitcell_95-ref.yaml
new file mode 100644
index 000000000..f6398c0e9
--- /dev/null
+++ b/test/functional/python/ref/tetragonal/unitcell_95-ref.yaml
@@ -0,0 +1,17 @@
+wyckoffs:
+- "d"
+- "d"
+- "d"
+- "d"
+- "d"
+- "d"
+- "d"
+- "d"
+- "d"
+- "d"
+- "d"
+- "d"
+- "d"
+- "d"
+- "d"
+- "d"
diff --git a/test/functional/python/ref/tetragonal/unitcell_96-ref.yaml b/test/functional/python/ref/tetragonal/unitcell_96-ref.yaml
new file mode 100644
index 000000000..18b89487d
--- /dev/null
+++ b/test/functional/python/ref/tetragonal/unitcell_96-ref.yaml
@@ -0,0 +1,17 @@
+wyckoffs:
+- "b"
+- "b"
+- "b"
+- "b"
+- "b"
+- "b"
+- "b"
+- "b"
+- "b"
+- "b"
+- "b"
+- "b"
+- "b"
+- "b"
+- "b"
+- "b"
diff --git a/test/functional/python/ref/tetragonal/unitcell_97-ref.yaml b/test/functional/python/ref/tetragonal/unitcell_97-ref.yaml
new file mode 100644
index 000000000..7804f90b6
--- /dev/null
+++ b/test/functional/python/ref/tetragonal/unitcell_97-ref.yaml
@@ -0,0 +1,33 @@
+wyckoffs:
+- "k"
+- "k"
+- "k"
+- "k"
+- "k"
+- "k"
+- "k"
+- "k"
+- "k"
+- "k"
+- "k"
+- "k"
+- "k"
+- "k"
+- "k"
+- "k"
+- "k"
+- "k"
+- "k"
+- "k"
+- "k"
+- "k"
+- "k"
+- "k"
+- "k"
+- "k"
+- "k"
+- "k"
+- "k"
+- "k"
+- "k"
+- "k"
diff --git a/test/functional/python/ref/tetragonal/unitcell_98-ref.yaml b/test/functional/python/ref/tetragonal/unitcell_98-ref.yaml
new file mode 100644
index 000000000..ab795b2a8
--- /dev/null
+++ b/test/functional/python/ref/tetragonal/unitcell_98-ref.yaml
@@ -0,0 +1,33 @@
+wyckoffs:
+- "g"
+- "g"
+- "g"
+- "g"
+- "g"
+- "g"
+- "g"
+- "g"
+- "g"
+- "g"
+- "g"
+- "g"
+- "g"
+- "g"
+- "g"
+- "g"
+- "g"
+- "g"
+- "g"
+- "g"
+- "g"
+- "g"
+- "g"
+- "g"
+- "g"
+- "g"
+- "g"
+- "g"
+- "g"
+- "g"
+- "g"
+- "g"
diff --git a/test/functional/python/ref/tetragonal/unitcell_99-ref.yaml b/test/functional/python/ref/tetragonal/unitcell_99-ref.yaml
new file mode 100644
index 000000000..bf2bdd62f
--- /dev/null
+++ b/test/functional/python/ref/tetragonal/unitcell_99-ref.yaml
@@ -0,0 +1,17 @@
+wyckoffs:
+- "g"
+- "g"
+- "g"
+- "g"
+- "g"
+- "g"
+- "g"
+- "g"
+- "g"
+- "g"
+- "g"
+- "g"
+- "g"
+- "g"
+- "g"
+- "g"
diff --git a/test/functional/python/ref/triclinic/POSCAR-001-ref b/test/functional/python/ref/triclinic/POSCAR-001-ref
deleted file mode 100644
index 984cf636e..000000000
--- a/test/functional/python/ref/triclinic/POSCAR-001-ref
+++ /dev/null
@@ -1,10 +0,0 @@
-wyckoffs:
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
diff --git a/test/functional/python/ref/triclinic/POSCAR-002-ref b/test/functional/python/ref/triclinic/POSCAR-002-ref
deleted file mode 100644
index 2d7530115..000000000
--- a/test/functional/python/ref/triclinic/POSCAR-002-ref
+++ /dev/null
@@ -1,45 +0,0 @@
-wyckoffs:
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
diff --git a/test/functional/python/ref/virtual_structure/POSCAR-160-fcc-ref b/test/functional/python/ref/triclinic/unitcell_1-ref.yaml
similarity index 100%
rename from test/functional/python/ref/virtual_structure/POSCAR-160-fcc-ref
rename to test/functional/python/ref/triclinic/unitcell_1-ref.yaml
diff --git a/test/functional/python/ref/triclinic/unitcell_2-ref.yaml b/test/functional/python/ref/triclinic/unitcell_2-ref.yaml
new file mode 100644
index 000000000..9095705b0
--- /dev/null
+++ b/test/functional/python/ref/triclinic/unitcell_2-ref.yaml
@@ -0,0 +1,5 @@
+wyckoffs:
+- "i"
+- "i"
+- "i"
+- "i"
diff --git a/test/functional/python/ref/trigonal/POSCAR-143-2-ref b/test/functional/python/ref/trigonal/POSCAR-143-2-ref
deleted file mode 100644
index 412a2cce1..000000000
--- a/test/functional/python/ref/trigonal/POSCAR-143-2-ref
+++ /dev/null
@@ -1,37 +0,0 @@
-wyckoffs:
-- "a"
-- "c"
-- "a"
-- "c"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "b"
-- "b"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
diff --git a/test/functional/python/ref/trigonal/POSCAR-143-ref b/test/functional/python/ref/trigonal/POSCAR-143-ref
deleted file mode 100644
index 7ecaa1c72..000000000
--- a/test/functional/python/ref/trigonal/POSCAR-143-ref
+++ /dev/null
@@ -1,23 +0,0 @@
-wyckoffs:
-- "c"
-- "a"
-- "b"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "a"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
diff --git a/test/functional/python/ref/trigonal/POSCAR-144-2-ref b/test/functional/python/ref/trigonal/POSCAR-144-2-ref
deleted file mode 100644
index b84af07f6..000000000
--- a/test/functional/python/ref/trigonal/POSCAR-144-2-ref
+++ /dev/null
@@ -1,16 +0,0 @@
-wyckoffs:
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
diff --git a/test/functional/python/ref/trigonal/POSCAR-144-ref b/test/functional/python/ref/trigonal/POSCAR-144-ref
deleted file mode 100644
index 6e239bf17..000000000
--- a/test/functional/python/ref/trigonal/POSCAR-144-ref
+++ /dev/null
@@ -1,46 +0,0 @@
-wyckoffs:
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
diff --git a/test/functional/python/ref/trigonal/POSCAR-145-2-ref b/test/functional/python/ref/trigonal/POSCAR-145-2-ref
deleted file mode 100644
index 6e239bf17..000000000
--- a/test/functional/python/ref/trigonal/POSCAR-145-2-ref
+++ /dev/null
@@ -1,46 +0,0 @@
-wyckoffs:
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
diff --git a/test/functional/python/ref/trigonal/POSCAR-145-ref b/test/functional/python/ref/trigonal/POSCAR-145-ref
deleted file mode 100644
index 3293fb5ee..000000000
--- a/test/functional/python/ref/trigonal/POSCAR-145-ref
+++ /dev/null
@@ -1,157 +0,0 @@
-wyckoffs:
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
diff --git a/test/functional/python/ref/trigonal/POSCAR-146-2-ref b/test/functional/python/ref/trigonal/POSCAR-146-2-ref
deleted file mode 100644
index 8cb7c737a..000000000
--- a/test/functional/python/ref/trigonal/POSCAR-146-2-ref
+++ /dev/null
@@ -1,22 +0,0 @@
-wyckoffs:
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
diff --git a/test/functional/python/ref/trigonal/POSCAR-146-ref b/test/functional/python/ref/trigonal/POSCAR-146-ref
deleted file mode 100644
index 6a57d441c..000000000
--- a/test/functional/python/ref/trigonal/POSCAR-146-ref
+++ /dev/null
@@ -1,94 +0,0 @@
-wyckoffs:
-- "a"
-- "a"
-- "a"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
diff --git a/test/functional/python/ref/trigonal/POSCAR-147-2-ref b/test/functional/python/ref/trigonal/POSCAR-147-2-ref
deleted file mode 100644
index 2b47450b5..000000000
--- a/test/functional/python/ref/trigonal/POSCAR-147-2-ref
+++ /dev/null
@@ -1,39 +0,0 @@
-wyckoffs:
-- "d"
-- "d"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
diff --git a/test/functional/python/ref/trigonal/POSCAR-147-ref b/test/functional/python/ref/trigonal/POSCAR-147-ref
deleted file mode 100644
index f18fa97a8..000000000
--- a/test/functional/python/ref/trigonal/POSCAR-147-ref
+++ /dev/null
@@ -1,109 +0,0 @@
-wyckoffs:
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
diff --git a/test/functional/python/ref/trigonal/POSCAR-148-2-ref b/test/functional/python/ref/trigonal/POSCAR-148-2-ref
deleted file mode 100644
index 101aee901..000000000
--- a/test/functional/python/ref/trigonal/POSCAR-148-2-ref
+++ /dev/null
@@ -1,313 +0,0 @@
-wyckoffs:
-- "f"
-- "a"
-- "b"
-- "f"
-- "a"
-- "b"
-- "f"
-- "a"
-- "b"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
diff --git a/test/functional/python/ref/trigonal/POSCAR-148-ref b/test/functional/python/ref/trigonal/POSCAR-148-ref
deleted file mode 100644
index c762086a7..000000000
--- a/test/functional/python/ref/trigonal/POSCAR-148-ref
+++ /dev/null
@@ -1,52 +0,0 @@
-wyckoffs:
-- "f"
-- "f"
-- "c"
-- "b"
-- "f"
-- "f"
-- "c"
-- "b"
-- "f"
-- "f"
-- "c"
-- "b"
-- "f"
-- "f"
-- "c"
-- "f"
-- "f"
-- "c"
-- "f"
-- "f"
-- "c"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
diff --git a/test/functional/python/ref/trigonal/POSCAR-149-2-ref b/test/functional/python/ref/trigonal/POSCAR-149-2-ref
deleted file mode 100644
index b1b17f97e..000000000
--- a/test/functional/python/ref/trigonal/POSCAR-149-2-ref
+++ /dev/null
@@ -1,18 +0,0 @@
-wyckoffs:
-- "a"
-- "k"
-- "k"
-- "k"
-- "c"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
diff --git a/test/functional/python/ref/trigonal/POSCAR-149-ref b/test/functional/python/ref/trigonal/POSCAR-149-ref
deleted file mode 100644
index 3d8c17a46..000000000
--- a/test/functional/python/ref/trigonal/POSCAR-149-ref
+++ /dev/null
@@ -1,10 +0,0 @@
-wyckoffs:
-- "a"
-- "f"
-- "d"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
diff --git a/test/functional/python/ref/trigonal/POSCAR-150-2-ref b/test/functional/python/ref/trigonal/POSCAR-150-2-ref
deleted file mode 100644
index 6976627b7..000000000
--- a/test/functional/python/ref/trigonal/POSCAR-150-2-ref
+++ /dev/null
@@ -1,28 +0,0 @@
-wyckoffs:
-- "a"
-- "d"
-- "d"
-- "e"
-- "e"
-- "e"
-- "f"
-- "f"
-- "f"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
diff --git a/test/functional/python/ref/trigonal/POSCAR-150-ref b/test/functional/python/ref/trigonal/POSCAR-150-ref
deleted file mode 100644
index d528169f2..000000000
--- a/test/functional/python/ref/trigonal/POSCAR-150-ref
+++ /dev/null
@@ -1,28 +0,0 @@
-wyckoffs:
-- "e"
-- "f"
-- "e"
-- "f"
-- "e"
-- "f"
-- "a"
-- "d"
-- "d"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
diff --git a/test/functional/python/ref/trigonal/POSCAR-151-2-ref b/test/functional/python/ref/trigonal/POSCAR-151-2-ref
deleted file mode 100644
index 5a3e25c2a..000000000
--- a/test/functional/python/ref/trigonal/POSCAR-151-2-ref
+++ /dev/null
@@ -1,37 +0,0 @@
-wyckoffs:
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "b"
-- "b"
-- "b"
-- "a"
-- "a"
-- "b"
-- "b"
-- "b"
-- "a"
-- "a"
-- "b"
-- "b"
-- "b"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
diff --git a/test/functional/python/ref/trigonal/POSCAR-151-ref b/test/functional/python/ref/trigonal/POSCAR-151-ref
deleted file mode 100644
index c17b4fa2e..000000000
--- a/test/functional/python/ref/trigonal/POSCAR-151-ref
+++ /dev/null
@@ -1,25 +0,0 @@
-wyckoffs:
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
diff --git a/test/functional/python/ref/trigonal/POSCAR-152-2-ref b/test/functional/python/ref/trigonal/POSCAR-152-2-ref
deleted file mode 100644
index 902f63625..000000000
--- a/test/functional/python/ref/trigonal/POSCAR-152-2-ref
+++ /dev/null
@@ -1,19 +0,0 @@
-wyckoffs:
-- "a"
-- "a"
-- "a"
-- "b"
-- "b"
-- "b"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
diff --git a/test/functional/python/ref/trigonal/POSCAR-152-ref b/test/functional/python/ref/trigonal/POSCAR-152-ref
deleted file mode 100644
index 1e5fea701..000000000
--- a/test/functional/python/ref/trigonal/POSCAR-152-ref
+++ /dev/null
@@ -1,112 +0,0 @@
-wyckoffs:
-- "a"
-- "c"
-- "c"
-- "a"
-- "c"
-- "c"
-- "a"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
diff --git a/test/functional/python/ref/trigonal/POSCAR-153-ref b/test/functional/python/ref/trigonal/POSCAR-153-ref
deleted file mode 100644
index db79cff4b..000000000
--- a/test/functional/python/ref/trigonal/POSCAR-153-ref
+++ /dev/null
@@ -1,25 +0,0 @@
-wyckoffs:
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
diff --git a/test/functional/python/ref/trigonal/POSCAR-154-2-ref b/test/functional/python/ref/trigonal/POSCAR-154-2-ref
deleted file mode 100644
index 38b6a83f1..000000000
--- a/test/functional/python/ref/trigonal/POSCAR-154-2-ref
+++ /dev/null
@@ -1,49 +0,0 @@
-wyckoffs:
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "a"
-- "c"
-- "a"
-- "c"
-- "a"
-- "c"
-- "c"
-- "c"
-- "c"
-- "b"
-- "c"
-- "b"
-- "c"
-- "b"
-- "c"
-- "c"
-- "c"
diff --git a/test/functional/python/ref/trigonal/POSCAR-154-3-ref b/test/functional/python/ref/trigonal/POSCAR-154-3-ref
deleted file mode 100644
index 2dc021cb2..000000000
--- a/test/functional/python/ref/trigonal/POSCAR-154-3-ref
+++ /dev/null
@@ -1,10 +0,0 @@
-wyckoffs:
-- "a"
-- "a"
-- "a"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
diff --git a/test/functional/python/ref/trigonal/POSCAR-154-ref b/test/functional/python/ref/trigonal/POSCAR-154-ref
deleted file mode 100644
index 2dc021cb2..000000000
--- a/test/functional/python/ref/trigonal/POSCAR-154-ref
+++ /dev/null
@@ -1,10 +0,0 @@
-wyckoffs:
-- "a"
-- "a"
-- "a"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
diff --git a/test/functional/python/ref/trigonal/POSCAR-155-2-ref b/test/functional/python/ref/trigonal/POSCAR-155-2-ref
deleted file mode 100644
index fe40279e9..000000000
--- a/test/functional/python/ref/trigonal/POSCAR-155-2-ref
+++ /dev/null
@@ -1,82 +0,0 @@
-wyckoffs:
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "a"
-- "c"
-- "a"
-- "c"
-- "a"
-- "c"
-- "c"
-- "c"
-- "c"
-- "f"
-- "f"
-- "f"
-- "e"
-- "f"
-- "f"
-- "f"
-- "e"
-- "f"
-- "f"
-- "f"
-- "e"
-- "f"
-- "f"
-- "f"
-- "e"
-- "f"
-- "f"
-- "f"
-- "e"
-- "f"
-- "f"
-- "f"
-- "e"
-- "f"
-- "f"
-- "f"
-- "e"
-- "f"
-- "f"
-- "f"
-- "e"
-- "f"
-- "f"
-- "f"
-- "e"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
diff --git a/test/functional/python/ref/trigonal/POSCAR-155-ref b/test/functional/python/ref/trigonal/POSCAR-155-ref
deleted file mode 100644
index 118a5a246..000000000
--- a/test/functional/python/ref/trigonal/POSCAR-155-ref
+++ /dev/null
@@ -1,61 +0,0 @@
-wyckoffs:
-- "a"
-- "a"
-- "a"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "b"
-- "e"
-- "b"
-- "e"
-- "b"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "f"
-- "e"
-- "e"
-- "f"
-- "e"
-- "e"
-- "f"
-- "e"
-- "e"
-- "f"
-- "e"
-- "e"
-- "f"
-- "e"
-- "e"
-- "f"
-- "e"
-- "e"
-- "f"
-- "e"
-- "e"
-- "f"
-- "e"
-- "e"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
diff --git a/test/functional/python/ref/trigonal/POSCAR-156-2-ref b/test/functional/python/ref/trigonal/POSCAR-156-2-ref
deleted file mode 100644
index d50935f9d..000000000
--- a/test/functional/python/ref/trigonal/POSCAR-156-2-ref
+++ /dev/null
@@ -1,8 +0,0 @@
-wyckoffs:
-- "a"
-- "b"
-- "b"
-- "b"
-- "a"
-- "b"
-- "c"
diff --git a/test/functional/python/ref/trigonal/POSCAR-156-ref b/test/functional/python/ref/trigonal/POSCAR-156-ref
deleted file mode 100644
index b88d96fb8..000000000
--- a/test/functional/python/ref/trigonal/POSCAR-156-ref
+++ /dev/null
@@ -1,5 +0,0 @@
-wyckoffs:
-- "a"
-- "b"
-- "b"
-- "c"
diff --git a/test/functional/python/ref/trigonal/POSCAR-157-2-ref b/test/functional/python/ref/trigonal/POSCAR-157-2-ref
deleted file mode 100644
index 6f3954f8f..000000000
--- a/test/functional/python/ref/trigonal/POSCAR-157-2-ref
+++ /dev/null
@@ -1,21 +0,0 @@
-wyckoffs:
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "d"
-- "c"
-- "c"
-- "d"
-- "c"
-- "c"
-- "d"
-- "d"
-- "d"
-- "d"
-- "b"
-- "b"
diff --git a/test/functional/python/ref/trigonal/POSCAR-157-ref b/test/functional/python/ref/trigonal/POSCAR-157-ref
deleted file mode 100644
index 2099b0e4e..000000000
--- a/test/functional/python/ref/trigonal/POSCAR-157-ref
+++ /dev/null
@@ -1,190 +0,0 @@
-wyckoffs:
-- "a"
-- "b"
-- "b"
-- "a"
-- "b"
-- "a"
-- "b"
-- "a"
-- "b"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "b"
-- "b"
-- "b"
-- "c"
-- "d"
-- "c"
-- "d"
-- "c"
-- "d"
-- "c"
-- "d"
-- "c"
-- "d"
-- "c"
-- "d"
-- "c"
-- "d"
-- "c"
-- "d"
-- "c"
-- "d"
-- "c"
-- "d"
-- "c"
-- "d"
-- "c"
-- "d"
-- "c"
-- "d"
-- "c"
-- "d"
-- "c"
-- "d"
-- "c"
-- "d"
-- "c"
-- "d"
-- "c"
-- "d"
-- "c"
-- "d"
-- "c"
-- "d"
-- "c"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "a"
-- "c"
-- "b"
-- "d"
-- "a"
-- "c"
-- "b"
-- "d"
-- "a"
-- "c"
-- "b"
-- "d"
-- "c"
-- "c"
-- "d"
-- "c"
-- "c"
-- "d"
-- "c"
-- "c"
-- "d"
-- "c"
-- "c"
-- "d"
-- "c"
-- "d"
-- "c"
-- "d"
-- "c"
-- "d"
-- "c"
-- "c"
-- "d"
-- "c"
-- "c"
-- "d"
-- "c"
-- "c"
-- "d"
-- "c"
-- "c"
-- "d"
-- "c"
-- "d"
-- "c"
-- "d"
-- "c"
-- "d"
-- "c"
-- "c"
-- "d"
-- "c"
-- "c"
-- "d"
-- "c"
-- "c"
-- "d"
-- "c"
-- "c"
-- "d"
-- "b"
-- "d"
-- "b"
-- "d"
-- "b"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
diff --git a/test/functional/python/ref/trigonal/POSCAR-158-2-ref b/test/functional/python/ref/trigonal/POSCAR-158-2-ref
deleted file mode 100644
index 903ef8016..000000000
--- a/test/functional/python/ref/trigonal/POSCAR-158-2-ref
+++ /dev/null
@@ -1,85 +0,0 @@
-wyckoffs:
-- "b"
-- "d"
-- "c"
-- "d"
-- "a"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "b"
-- "d"
-- "c"
-- "d"
-- "a"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "b"
-- "d"
-- "c"
-- "d"
-- "a"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "b"
-- "d"
-- "c"
-- "d"
-- "a"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
diff --git a/test/functional/python/ref/trigonal/POSCAR-158-ref b/test/functional/python/ref/trigonal/POSCAR-158-ref
deleted file mode 100644
index cf5642a8f..000000000
--- a/test/functional/python/ref/trigonal/POSCAR-158-ref
+++ /dev/null
@@ -1,9 +0,0 @@
-wyckoffs:
-- "a"
-- "a"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
diff --git a/test/functional/python/ref/trigonal/POSCAR-159-ref b/test/functional/python/ref/trigonal/POSCAR-159-ref
deleted file mode 100644
index 77444133d..000000000
--- a/test/functional/python/ref/trigonal/POSCAR-159-ref
+++ /dev/null
@@ -1,81 +0,0 @@
-wyckoffs:
-- "c"
-- "b"
-- "c"
-- "a"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "b"
-- "c"
-- "a"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "a"
-- "b"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "a"
-- "b"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
diff --git a/test/functional/python/ref/trigonal/POSCAR-160-2-ref b/test/functional/python/ref/trigonal/POSCAR-160-2-ref
deleted file mode 100644
index edbb2c5a9..000000000
--- a/test/functional/python/ref/trigonal/POSCAR-160-2-ref
+++ /dev/null
@@ -1,16 +0,0 @@
-wyckoffs:
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
diff --git a/test/functional/python/ref/trigonal/POSCAR-160-ref b/test/functional/python/ref/trigonal/POSCAR-160-ref
deleted file mode 100644
index 802e37af9..000000000
--- a/test/functional/python/ref/trigonal/POSCAR-160-ref
+++ /dev/null
@@ -1,27 +0,0 @@
-wyckoffs:
-- "a"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "a"
-- "b"
-- "b"
-- "b"
-- "c"
-- "b"
-- "b"
-- "b"
-- "c"
-- "b"
-- "b"
-- "b"
-- "c"
-- "c"
-- "c"
-- "c"
diff --git a/test/functional/python/ref/trigonal/POSCAR-161-2-ref b/test/functional/python/ref/trigonal/POSCAR-161-2-ref
deleted file mode 100644
index 80366b6bf..000000000
--- a/test/functional/python/ref/trigonal/POSCAR-161-2-ref
+++ /dev/null
@@ -1,31 +0,0 @@
-wyckoffs:
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
diff --git a/test/functional/python/ref/trigonal/POSCAR-161-ref b/test/functional/python/ref/trigonal/POSCAR-161-ref
deleted file mode 100644
index a161ee062..000000000
--- a/test/functional/python/ref/trigonal/POSCAR-161-ref
+++ /dev/null
@@ -1,271 +0,0 @@
-wyckoffs:
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "a"
-- "b"
-- "b"
-- "a"
-- "b"
-- "b"
-- "a"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "a"
-- "b"
-- "b"
-- "a"
-- "b"
-- "b"
-- "a"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "a"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "a"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "a"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "a"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "a"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "a"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
diff --git a/test/functional/python/ref/trigonal/POSCAR-162-2-ref b/test/functional/python/ref/trigonal/POSCAR-162-2-ref
deleted file mode 100644
index b29fe5cd8..000000000
--- a/test/functional/python/ref/trigonal/POSCAR-162-2-ref
+++ /dev/null
@@ -1,10 +0,0 @@
-wyckoffs:
-- "a"
-- "d"
-- "d"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
diff --git a/test/functional/python/ref/trigonal/POSCAR-162-ref b/test/functional/python/ref/trigonal/POSCAR-162-ref
deleted file mode 100644
index 091649041..000000000
--- a/test/functional/python/ref/trigonal/POSCAR-162-ref
+++ /dev/null
@@ -1,15 +0,0 @@
-wyckoffs:
-- "a"
-- "b"
-- "h"
-- "h"
-- "h"
-- "h"
-- "c"
-- "k"
-- "c"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
diff --git a/test/functional/python/ref/trigonal/POSCAR-163-2-ref b/test/functional/python/ref/trigonal/POSCAR-163-2-ref
deleted file mode 100644
index 910867801..000000000
--- a/test/functional/python/ref/trigonal/POSCAR-163-2-ref
+++ /dev/null
@@ -1,21 +0,0 @@
-wyckoffs:
-- "f"
-- "f"
-- "f"
-- "f"
-- "a"
-- "d"
-- "a"
-- "d"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
diff --git a/test/functional/python/ref/trigonal/POSCAR-163-ref b/test/functional/python/ref/trigonal/POSCAR-163-ref
deleted file mode 100644
index 8750833bd..000000000
--- a/test/functional/python/ref/trigonal/POSCAR-163-ref
+++ /dev/null
@@ -1,17 +0,0 @@
-wyckoffs:
-- "b"
-- "b"
-- "c"
-- "c"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
diff --git a/test/functional/python/ref/trigonal/POSCAR-164-2-ref b/test/functional/python/ref/trigonal/POSCAR-164-2-ref
deleted file mode 100644
index 45659a897..000000000
--- a/test/functional/python/ref/trigonal/POSCAR-164-2-ref
+++ /dev/null
@@ -1,11 +0,0 @@
-wyckoffs:
-- "a"
-- "b"
-- "d"
-- "d"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
diff --git a/test/functional/python/ref/trigonal/POSCAR-164-ref b/test/functional/python/ref/trigonal/POSCAR-164-ref
deleted file mode 100644
index ee6b33baf..000000000
--- a/test/functional/python/ref/trigonal/POSCAR-164-ref
+++ /dev/null
@@ -1,4 +0,0 @@
-wyckoffs:
-- "a"
-- "d"
-- "d"
diff --git a/test/functional/python/ref/trigonal/POSCAR-165-2-ref b/test/functional/python/ref/trigonal/POSCAR-165-2-ref
deleted file mode 100644
index fe66f8160..000000000
--- a/test/functional/python/ref/trigonal/POSCAR-165-2-ref
+++ /dev/null
@@ -1,91 +0,0 @@
-wyckoffs:
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "b"
-- "d"
-- "d"
-- "b"
-- "d"
-- "d"
-- "f"
-- "g"
-- "f"
-- "g"
-- "f"
-- "g"
-- "f"
-- "g"
-- "f"
-- "g"
-- "f"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "f"
-- "g"
-- "g"
-- "g"
-- "g"
-- "f"
-- "g"
-- "g"
-- "g"
-- "g"
-- "f"
-- "g"
-- "g"
-- "g"
-- "g"
-- "f"
-- "g"
-- "g"
-- "g"
-- "g"
-- "f"
-- "g"
-- "g"
-- "g"
-- "g"
-- "f"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
diff --git a/test/functional/python/ref/trigonal/POSCAR-165-ref b/test/functional/python/ref/trigonal/POSCAR-165-ref
deleted file mode 100644
index 15e31179e..000000000
--- a/test/functional/python/ref/trigonal/POSCAR-165-ref
+++ /dev/null
@@ -1,25 +0,0 @@
-wyckoffs:
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "g"
-- "d"
-- "a"
-- "g"
-- "d"
-- "a"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "d"
-- "g"
-- "g"
-- "g"
-- "g"
-- "d"
-- "g"
diff --git a/test/functional/python/ref/trigonal/POSCAR-166-2-ref b/test/functional/python/ref/trigonal/POSCAR-166-2-ref
deleted file mode 100644
index 50c084530..000000000
--- a/test/functional/python/ref/trigonal/POSCAR-166-2-ref
+++ /dev/null
@@ -1,25 +0,0 @@
-wyckoffs:
-- "a"
-- "a"
-- "a"
-- "b"
-- "b"
-- "b"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
diff --git a/test/functional/python/ref/trigonal/POSCAR-166-ref b/test/functional/python/ref/trigonal/POSCAR-166-ref
deleted file mode 100644
index 0c2df9c00..000000000
--- a/test/functional/python/ref/trigonal/POSCAR-166-ref
+++ /dev/null
@@ -1,61 +0,0 @@
-wyckoffs:
-- "a"
-- "b"
-- "a"
-- "b"
-- "a"
-- "b"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
diff --git a/test/functional/python/ref/trigonal/POSCAR-167-2-ref b/test/functional/python/ref/trigonal/POSCAR-167-2-ref
deleted file mode 100644
index f7d169060..000000000
--- a/test/functional/python/ref/trigonal/POSCAR-167-2-ref
+++ /dev/null
@@ -1,127 +0,0 @@
-wyckoffs:
-- "b"
-- "c"
-- "b"
-- "c"
-- "b"
-- "c"
-- "c"
-- "c"
-- "c"
-- "b"
-- "c"
-- "b"
-- "c"
-- "b"
-- "c"
-- "c"
-- "c"
-- "c"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "f"
-- "f"
-- "e"
-- "f"
-- "f"
-- "e"
-- "f"
-- "f"
-- "e"
-- "f"
-- "f"
-- "e"
-- "f"
-- "f"
-- "e"
-- "f"
-- "f"
-- "e"
-- "f"
-- "f"
-- "e"
-- "f"
-- "f"
-- "e"
-- "f"
-- "f"
-- "e"
-- "f"
-- "f"
-- "e"
-- "f"
-- "f"
-- "e"
-- "f"
-- "f"
-- "e"
-- "f"
-- "f"
-- "e"
-- "f"
-- "f"
-- "e"
-- "f"
-- "f"
-- "e"
-- "f"
-- "f"
-- "e"
-- "f"
-- "f"
-- "e"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
diff --git a/test/functional/python/ref/trigonal/POSCAR-167-3-ref b/test/functional/python/ref/trigonal/POSCAR-167-3-ref
deleted file mode 100644
index bcd819e2f..000000000
--- a/test/functional/python/ref/trigonal/POSCAR-167-3-ref
+++ /dev/null
@@ -1,31 +0,0 @@
-wyckoffs:
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
diff --git a/test/functional/python/ref/trigonal/POSCAR-167-ref b/test/functional/python/ref/trigonal/POSCAR-167-ref
deleted file mode 100644
index 599230680..000000000
--- a/test/functional/python/ref/trigonal/POSCAR-167-ref
+++ /dev/null
@@ -1,265 +0,0 @@
-wyckoffs:
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "c"
-- "f"
-- "f"
-- "c"
-- "f"
-- "f"
-- "c"
-- "f"
-- "f"
-- "c"
-- "f"
-- "f"
-- "c"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "c"
-- "f"
-- "f"
-- "c"
-- "f"
-- "f"
-- "c"
-- "f"
-- "f"
-- "c"
-- "f"
-- "f"
-- "c"
-- "f"
-- "f"
-- "c"
-- "f"
-- "f"
-- "c"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
diff --git a/test/functional/python/ref/trigonal/unitcell_143-ref.yaml b/test/functional/python/ref/trigonal/unitcell_143-ref.yaml
new file mode 100644
index 000000000..17e5a5503
--- /dev/null
+++ b/test/functional/python/ref/trigonal/unitcell_143-ref.yaml
@@ -0,0 +1,7 @@
+wyckoffs:
+- "d"
+- "d"
+- "d"
+- "d"
+- "d"
+- "d"
diff --git a/test/functional/python/ref/trigonal/unitcell_144-ref.yaml b/test/functional/python/ref/trigonal/unitcell_144-ref.yaml
new file mode 100644
index 000000000..4d883e014
--- /dev/null
+++ b/test/functional/python/ref/trigonal/unitcell_144-ref.yaml
@@ -0,0 +1,7 @@
+wyckoffs:
+- "a"
+- "a"
+- "a"
+- "a"
+- "a"
+- "a"
diff --git a/test/functional/python/ref/trigonal/unitcell_145-ref.yaml b/test/functional/python/ref/trigonal/unitcell_145-ref.yaml
new file mode 100644
index 000000000..4d883e014
--- /dev/null
+++ b/test/functional/python/ref/trigonal/unitcell_145-ref.yaml
@@ -0,0 +1,7 @@
+wyckoffs:
+- "a"
+- "a"
+- "a"
+- "a"
+- "a"
+- "a"
diff --git a/test/functional/python/ref/trigonal/unitcell_146-ref.yaml b/test/functional/python/ref/trigonal/unitcell_146-ref.yaml
new file mode 100644
index 000000000..dd2430852
--- /dev/null
+++ b/test/functional/python/ref/trigonal/unitcell_146-ref.yaml
@@ -0,0 +1,19 @@
+wyckoffs:
+- "b"
+- "b"
+- "b"
+- "b"
+- "b"
+- "b"
+- "b"
+- "b"
+- "b"
+- "b"
+- "b"
+- "b"
+- "b"
+- "b"
+- "b"
+- "b"
+- "b"
+- "b"
diff --git a/test/functional/python/ref/trigonal/unitcell_147-ref.yaml b/test/functional/python/ref/trigonal/unitcell_147-ref.yaml
new file mode 100644
index 000000000..131c9aa63
--- /dev/null
+++ b/test/functional/python/ref/trigonal/unitcell_147-ref.yaml
@@ -0,0 +1,13 @@
+wyckoffs:
+- "g"
+- "g"
+- "g"
+- "g"
+- "g"
+- "g"
+- "g"
+- "g"
+- "g"
+- "g"
+- "g"
+- "g"
diff --git a/test/functional/python/ref/trigonal/unitcell_148-ref.yaml b/test/functional/python/ref/trigonal/unitcell_148-ref.yaml
new file mode 100644
index 000000000..53a201c54
--- /dev/null
+++ b/test/functional/python/ref/trigonal/unitcell_148-ref.yaml
@@ -0,0 +1,37 @@
+wyckoffs:
+- "f"
+- "f"
+- "f"
+- "f"
+- "f"
+- "f"
+- "f"
+- "f"
+- "f"
+- "f"
+- "f"
+- "f"
+- "f"
+- "f"
+- "f"
+- "f"
+- "f"
+- "f"
+- "f"
+- "f"
+- "f"
+- "f"
+- "f"
+- "f"
+- "f"
+- "f"
+- "f"
+- "f"
+- "f"
+- "f"
+- "f"
+- "f"
+- "f"
+- "f"
+- "f"
+- "f"
diff --git a/test/functional/python/ref/trigonal/unitcell_149-ref.yaml b/test/functional/python/ref/trigonal/unitcell_149-ref.yaml
new file mode 100644
index 000000000..3f0b54574
--- /dev/null
+++ b/test/functional/python/ref/trigonal/unitcell_149-ref.yaml
@@ -0,0 +1,13 @@
+wyckoffs:
+- "l"
+- "l"
+- "l"
+- "l"
+- "l"
+- "l"
+- "l"
+- "l"
+- "l"
+- "l"
+- "l"
+- "l"
diff --git a/test/functional/python/ref/trigonal/unitcell_150-ref.yaml b/test/functional/python/ref/trigonal/unitcell_150-ref.yaml
new file mode 100644
index 000000000..131c9aa63
--- /dev/null
+++ b/test/functional/python/ref/trigonal/unitcell_150-ref.yaml
@@ -0,0 +1,13 @@
+wyckoffs:
+- "g"
+- "g"
+- "g"
+- "g"
+- "g"
+- "g"
+- "g"
+- "g"
+- "g"
+- "g"
+- "g"
+- "g"
diff --git a/test/functional/python/ref/trigonal/unitcell_151-ref.yaml b/test/functional/python/ref/trigonal/unitcell_151-ref.yaml
new file mode 100644
index 000000000..f99d55fde
--- /dev/null
+++ b/test/functional/python/ref/trigonal/unitcell_151-ref.yaml
@@ -0,0 +1,13 @@
+wyckoffs:
+- "c"
+- "c"
+- "c"
+- "c"
+- "c"
+- "c"
+- "c"
+- "c"
+- "c"
+- "c"
+- "c"
+- "c"
diff --git a/test/functional/python/ref/trigonal/unitcell_152-ref.yaml b/test/functional/python/ref/trigonal/unitcell_152-ref.yaml
new file mode 100644
index 000000000..f99d55fde
--- /dev/null
+++ b/test/functional/python/ref/trigonal/unitcell_152-ref.yaml
@@ -0,0 +1,13 @@
+wyckoffs:
+- "c"
+- "c"
+- "c"
+- "c"
+- "c"
+- "c"
+- "c"
+- "c"
+- "c"
+- "c"
+- "c"
+- "c"
diff --git a/test/functional/python/ref/trigonal/unitcell_153-ref.yaml b/test/functional/python/ref/trigonal/unitcell_153-ref.yaml
new file mode 100644
index 000000000..f99d55fde
--- /dev/null
+++ b/test/functional/python/ref/trigonal/unitcell_153-ref.yaml
@@ -0,0 +1,13 @@
+wyckoffs:
+- "c"
+- "c"
+- "c"
+- "c"
+- "c"
+- "c"
+- "c"
+- "c"
+- "c"
+- "c"
+- "c"
+- "c"
diff --git a/test/functional/python/ref/trigonal/unitcell_154-ref.yaml b/test/functional/python/ref/trigonal/unitcell_154-ref.yaml
new file mode 100644
index 000000000..f99d55fde
--- /dev/null
+++ b/test/functional/python/ref/trigonal/unitcell_154-ref.yaml
@@ -0,0 +1,13 @@
+wyckoffs:
+- "c"
+- "c"
+- "c"
+- "c"
+- "c"
+- "c"
+- "c"
+- "c"
+- "c"
+- "c"
+- "c"
+- "c"
diff --git a/test/functional/python/ref/trigonal/unitcell_155-ref.yaml b/test/functional/python/ref/trigonal/unitcell_155-ref.yaml
new file mode 100644
index 000000000..53a201c54
--- /dev/null
+++ b/test/functional/python/ref/trigonal/unitcell_155-ref.yaml
@@ -0,0 +1,37 @@
+wyckoffs:
+- "f"
+- "f"
+- "f"
+- "f"
+- "f"
+- "f"
+- "f"
+- "f"
+- "f"
+- "f"
+- "f"
+- "f"
+- "f"
+- "f"
+- "f"
+- "f"
+- "f"
+- "f"
+- "f"
+- "f"
+- "f"
+- "f"
+- "f"
+- "f"
+- "f"
+- "f"
+- "f"
+- "f"
+- "f"
+- "f"
+- "f"
+- "f"
+- "f"
+- "f"
+- "f"
+- "f"
diff --git a/test/functional/python/ref/trigonal/unitcell_156-ref.yaml b/test/functional/python/ref/trigonal/unitcell_156-ref.yaml
new file mode 100644
index 000000000..4dbbb54a2
--- /dev/null
+++ b/test/functional/python/ref/trigonal/unitcell_156-ref.yaml
@@ -0,0 +1,13 @@
+wyckoffs:
+- "e"
+- "e"
+- "e"
+- "e"
+- "e"
+- "e"
+- "e"
+- "e"
+- "e"
+- "e"
+- "e"
+- "e"
diff --git a/test/functional/python/ref/trigonal/unitcell_157-ref.yaml b/test/functional/python/ref/trigonal/unitcell_157-ref.yaml
new file mode 100644
index 000000000..6aa36404d
--- /dev/null
+++ b/test/functional/python/ref/trigonal/unitcell_157-ref.yaml
@@ -0,0 +1,13 @@
+wyckoffs:
+- "d"
+- "d"
+- "d"
+- "d"
+- "d"
+- "d"
+- "d"
+- "d"
+- "d"
+- "d"
+- "d"
+- "d"
diff --git a/test/functional/python/ref/trigonal/unitcell_158-ref.yaml b/test/functional/python/ref/trigonal/unitcell_158-ref.yaml
new file mode 100644
index 000000000..6aa36404d
--- /dev/null
+++ b/test/functional/python/ref/trigonal/unitcell_158-ref.yaml
@@ -0,0 +1,13 @@
+wyckoffs:
+- "d"
+- "d"
+- "d"
+- "d"
+- "d"
+- "d"
+- "d"
+- "d"
+- "d"
+- "d"
+- "d"
+- "d"
diff --git a/test/functional/python/ref/trigonal/unitcell_159-ref.yaml b/test/functional/python/ref/trigonal/unitcell_159-ref.yaml
new file mode 100644
index 000000000..f99d55fde
--- /dev/null
+++ b/test/functional/python/ref/trigonal/unitcell_159-ref.yaml
@@ -0,0 +1,13 @@
+wyckoffs:
+- "c"
+- "c"
+- "c"
+- "c"
+- "c"
+- "c"
+- "c"
+- "c"
+- "c"
+- "c"
+- "c"
+- "c"
diff --git a/test/functional/python/ref/trigonal/POSCAR-159-2-ref b/test/functional/python/ref/trigonal/unitcell_160-ref.yaml
similarity index 100%
rename from test/functional/python/ref/trigonal/POSCAR-159-2-ref
rename to test/functional/python/ref/trigonal/unitcell_160-ref.yaml
diff --git a/test/functional/python/ref/trigonal/unitcell_161-ref.yaml b/test/functional/python/ref/trigonal/unitcell_161-ref.yaml
new file mode 100644
index 000000000..0398cebdc
--- /dev/null
+++ b/test/functional/python/ref/trigonal/unitcell_161-ref.yaml
@@ -0,0 +1,37 @@
+wyckoffs:
+- "b"
+- "b"
+- "b"
+- "b"
+- "b"
+- "b"
+- "b"
+- "b"
+- "b"
+- "b"
+- "b"
+- "b"
+- "b"
+- "b"
+- "b"
+- "b"
+- "b"
+- "b"
+- "b"
+- "b"
+- "b"
+- "b"
+- "b"
+- "b"
+- "b"
+- "b"
+- "b"
+- "b"
+- "b"
+- "b"
+- "b"
+- "b"
+- "b"
+- "b"
+- "b"
+- "b"
diff --git a/test/functional/python/ref/trigonal/unitcell_162-ref.yaml b/test/functional/python/ref/trigonal/unitcell_162-ref.yaml
new file mode 100644
index 000000000..9fc60d93e
--- /dev/null
+++ b/test/functional/python/ref/trigonal/unitcell_162-ref.yaml
@@ -0,0 +1,25 @@
+wyckoffs:
+- "l"
+- "l"
+- "l"
+- "l"
+- "l"
+- "l"
+- "l"
+- "l"
+- "l"
+- "l"
+- "l"
+- "l"
+- "l"
+- "l"
+- "l"
+- "l"
+- "l"
+- "l"
+- "l"
+- "l"
+- "l"
+- "l"
+- "l"
+- "l"
diff --git a/test/functional/python/ref/trigonal/unitcell_163-ref.yaml b/test/functional/python/ref/trigonal/unitcell_163-ref.yaml
new file mode 100644
index 000000000..a7bfcd853
--- /dev/null
+++ b/test/functional/python/ref/trigonal/unitcell_163-ref.yaml
@@ -0,0 +1,25 @@
+wyckoffs:
+- "i"
+- "i"
+- "i"
+- "i"
+- "i"
+- "i"
+- "i"
+- "i"
+- "i"
+- "i"
+- "i"
+- "i"
+- "i"
+- "i"
+- "i"
+- "i"
+- "i"
+- "i"
+- "i"
+- "i"
+- "i"
+- "i"
+- "i"
+- "i"
diff --git a/test/functional/python/ref/trigonal/unitcell_164-ref.yaml b/test/functional/python/ref/trigonal/unitcell_164-ref.yaml
new file mode 100644
index 000000000..214be73d9
--- /dev/null
+++ b/test/functional/python/ref/trigonal/unitcell_164-ref.yaml
@@ -0,0 +1,25 @@
+wyckoffs:
+- "j"
+- "j"
+- "j"
+- "j"
+- "j"
+- "j"
+- "j"
+- "j"
+- "j"
+- "j"
+- "j"
+- "j"
+- "j"
+- "j"
+- "j"
+- "j"
+- "j"
+- "j"
+- "j"
+- "j"
+- "j"
+- "j"
+- "j"
+- "j"
diff --git a/test/functional/python/ref/trigonal/unitcell_165-ref.yaml b/test/functional/python/ref/trigonal/unitcell_165-ref.yaml
new file mode 100644
index 000000000..eb60dd52f
--- /dev/null
+++ b/test/functional/python/ref/trigonal/unitcell_165-ref.yaml
@@ -0,0 +1,25 @@
+wyckoffs:
+- "g"
+- "g"
+- "g"
+- "g"
+- "g"
+- "g"
+- "g"
+- "g"
+- "g"
+- "g"
+- "g"
+- "g"
+- "g"
+- "g"
+- "g"
+- "g"
+- "g"
+- "g"
+- "g"
+- "g"
+- "g"
+- "g"
+- "g"
+- "g"
diff --git a/test/functional/python/ref/trigonal/unitcell_166-ref.yaml b/test/functional/python/ref/trigonal/unitcell_166-ref.yaml
new file mode 100644
index 000000000..10047e695
--- /dev/null
+++ b/test/functional/python/ref/trigonal/unitcell_166-ref.yaml
@@ -0,0 +1,73 @@
+wyckoffs:
+- "i"
+- "i"
+- "i"
+- "i"
+- "i"
+- "i"
+- "i"
+- "i"
+- "i"
+- "i"
+- "i"
+- "i"
+- "i"
+- "i"
+- "i"
+- "i"
+- "i"
+- "i"
+- "i"
+- "i"
+- "i"
+- "i"
+- "i"
+- "i"
+- "i"
+- "i"
+- "i"
+- "i"
+- "i"
+- "i"
+- "i"
+- "i"
+- "i"
+- "i"
+- "i"
+- "i"
+- "i"
+- "i"
+- "i"
+- "i"
+- "i"
+- "i"
+- "i"
+- "i"
+- "i"
+- "i"
+- "i"
+- "i"
+- "i"
+- "i"
+- "i"
+- "i"
+- "i"
+- "i"
+- "i"
+- "i"
+- "i"
+- "i"
+- "i"
+- "i"
+- "i"
+- "i"
+- "i"
+- "i"
+- "i"
+- "i"
+- "i"
+- "i"
+- "i"
+- "i"
+- "i"
+- "i"
diff --git a/test/functional/python/ref/trigonal/unitcell_167-ref.yaml b/test/functional/python/ref/trigonal/unitcell_167-ref.yaml
new file mode 100644
index 000000000..0c05b5f5a
--- /dev/null
+++ b/test/functional/python/ref/trigonal/unitcell_167-ref.yaml
@@ -0,0 +1,73 @@
+wyckoffs:
+- "f"
+- "f"
+- "f"
+- "f"
+- "f"
+- "f"
+- "f"
+- "f"
+- "f"
+- "f"
+- "f"
+- "f"
+- "f"
+- "f"
+- "f"
+- "f"
+- "f"
+- "f"
+- "f"
+- "f"
+- "f"
+- "f"
+- "f"
+- "f"
+- "f"
+- "f"
+- "f"
+- "f"
+- "f"
+- "f"
+- "f"
+- "f"
+- "f"
+- "f"
+- "f"
+- "f"
+- "f"
+- "f"
+- "f"
+- "f"
+- "f"
+- "f"
+- "f"
+- "f"
+- "f"
+- "f"
+- "f"
+- "f"
+- "f"
+- "f"
+- "f"
+- "f"
+- "f"
+- "f"
+- "f"
+- "f"
+- "f"
+- "f"
+- "f"
+- "f"
+- "f"
+- "f"
+- "f"
+- "f"
+- "f"
+- "f"
+- "f"
+- "f"
+- "f"
+- "f"
+- "f"
+- "f"
diff --git a/test/functional/python/ref/virtual_structure/POSCAR-1-221-33-ref b/test/functional/python/ref/virtual_structure/POSCAR-1-221-33-ref
deleted file mode 100644
index beccb72f5..000000000
--- a/test/functional/python/ref/virtual_structure/POSCAR-1-221-33-ref
+++ /dev/null
@@ -1,49 +0,0 @@
-wyckoffs:
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
diff --git a/test/functional/python/ref/virtual_structure/POSCAR-1-222-33-ref b/test/functional/python/ref/virtual_structure/POSCAR-1-222-33-ref
deleted file mode 100644
index beccb72f5..000000000
--- a/test/functional/python/ref/virtual_structure/POSCAR-1-222-33-ref
+++ /dev/null
@@ -1,49 +0,0 @@
-wyckoffs:
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
diff --git a/test/functional/python/ref/virtual_structure/POSCAR-1-223-33-ref b/test/functional/python/ref/virtual_structure/POSCAR-1-223-33-ref
deleted file mode 100644
index beccb72f5..000000000
--- a/test/functional/python/ref/virtual_structure/POSCAR-1-223-33-ref
+++ /dev/null
@@ -1,49 +0,0 @@
-wyckoffs:
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
diff --git a/test/functional/python/ref/virtual_structure/POSCAR-1-224-33-ref b/test/functional/python/ref/virtual_structure/POSCAR-1-224-33-ref
deleted file mode 100644
index beccb72f5..000000000
--- a/test/functional/python/ref/virtual_structure/POSCAR-1-224-33-ref
+++ /dev/null
@@ -1,49 +0,0 @@
-wyckoffs:
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
diff --git a/test/functional/python/ref/virtual_structure/POSCAR-1-227-73-ref b/test/functional/python/ref/virtual_structure/POSCAR-1-227-73-ref
deleted file mode 100644
index aececde24..000000000
--- a/test/functional/python/ref/virtual_structure/POSCAR-1-227-73-ref
+++ /dev/null
@@ -1,57 +0,0 @@
-wyckoffs:
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
diff --git a/test/functional/python/ref/virtual_structure/POSCAR-1-227-93-ref b/test/functional/python/ref/virtual_structure/POSCAR-1-227-93-ref
deleted file mode 100644
index aececde24..000000000
--- a/test/functional/python/ref/virtual_structure/POSCAR-1-227-93-ref
+++ /dev/null
@@ -1,57 +0,0 @@
-wyckoffs:
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
diff --git a/test/functional/python/ref/virtual_structure/POSCAR-1-227-99-ref b/test/functional/python/ref/virtual_structure/POSCAR-1-227-99-ref
deleted file mode 100644
index aececde24..000000000
--- a/test/functional/python/ref/virtual_structure/POSCAR-1-227-99-ref
+++ /dev/null
@@ -1,57 +0,0 @@
-wyckoffs:
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
diff --git a/test/functional/python/ref/virtual_structure/POSCAR-1-230-conv-56-ref b/test/functional/python/ref/virtual_structure/POSCAR-1-230-conv-56-ref
deleted file mode 100644
index 7e41a49a6..000000000
--- a/test/functional/python/ref/virtual_structure/POSCAR-1-230-conv-56-ref
+++ /dev/null
@@ -1,209 +0,0 @@
-wyckoffs:
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
diff --git a/test/functional/python/ref/virtual_structure/POSCAR-1-230-prim-33-ref b/test/functional/python/ref/virtual_structure/POSCAR-1-230-prim-33-ref
deleted file mode 100644
index bd8866611..000000000
--- a/test/functional/python/ref/virtual_structure/POSCAR-1-230-prim-33-ref
+++ /dev/null
@@ -1,105 +0,0 @@
-wyckoffs:
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
diff --git a/test/functional/python/ref/virtual_structure/POSCAR-1-bcc-33-ref b/test/functional/python/ref/virtual_structure/POSCAR-1-bcc-33-ref
deleted file mode 100644
index bd8866611..000000000
--- a/test/functional/python/ref/virtual_structure/POSCAR-1-bcc-33-ref
+++ /dev/null
@@ -1,105 +0,0 @@
-wyckoffs:
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
diff --git a/test/functional/python/ref/virtual_structure/POSCAR-10-221-18-ref b/test/functional/python/ref/virtual_structure/POSCAR-10-221-18-ref
deleted file mode 100644
index 4fffbd43d..000000000
--- a/test/functional/python/ref/virtual_structure/POSCAR-10-221-18-ref
+++ /dev/null
@@ -1,49 +0,0 @@
-wyckoffs:
-- "o"
-- "o"
-- "o"
-- "o"
-- "o"
-- "o"
-- "o"
-- "o"
-- "o"
-- "o"
-- "o"
-- "o"
-- "o"
-- "o"
-- "o"
-- "o"
-- "o"
-- "o"
-- "o"
-- "o"
-- "o"
-- "o"
-- "o"
-- "o"
-- "o"
-- "o"
-- "o"
-- "o"
-- "o"
-- "o"
-- "o"
-- "o"
-- "o"
-- "o"
-- "o"
-- "o"
-- "o"
-- "o"
-- "o"
-- "o"
-- "o"
-- "o"
-- "o"
-- "o"
-- "o"
-- "o"
-- "o"
-- "o"
diff --git a/test/functional/python/ref/virtual_structure/POSCAR-10-223-18-ref b/test/functional/python/ref/virtual_structure/POSCAR-10-223-18-ref
deleted file mode 100644
index 4fffbd43d..000000000
--- a/test/functional/python/ref/virtual_structure/POSCAR-10-223-18-ref
+++ /dev/null
@@ -1,49 +0,0 @@
-wyckoffs:
-- "o"
-- "o"
-- "o"
-- "o"
-- "o"
-- "o"
-- "o"
-- "o"
-- "o"
-- "o"
-- "o"
-- "o"
-- "o"
-- "o"
-- "o"
-- "o"
-- "o"
-- "o"
-- "o"
-- "o"
-- "o"
-- "o"
-- "o"
-- "o"
-- "o"
-- "o"
-- "o"
-- "o"
-- "o"
-- "o"
-- "o"
-- "o"
-- "o"
-- "o"
-- "o"
-- "o"
-- "o"
-- "o"
-- "o"
-- "o"
-- "o"
-- "o"
-- "o"
-- "o"
-- "o"
-- "o"
-- "o"
-- "o"
diff --git a/test/functional/python/ref/virtual_structure/POSCAR-10-227-50-ref b/test/functional/python/ref/virtual_structure/POSCAR-10-227-50-ref
deleted file mode 100644
index 5912be513..000000000
--- a/test/functional/python/ref/virtual_structure/POSCAR-10-227-50-ref
+++ /dev/null
@@ -1,57 +0,0 @@
-wyckoffs:
-- "m"
-- "m"
-- "m"
-- "m"
-- "n"
-- "n"
-- "n"
-- "n"
-- "o"
-- "o"
-- "o"
-- "o"
-- "o"
-- "o"
-- "o"
-- "o"
-- "g"
-- "g"
-- "b"
-- "b"
-- "f"
-- "f"
-- "d"
-- "d"
-- "o"
-- "o"
-- "o"
-- "o"
-- "o"
-- "o"
-- "o"
-- "o"
-- "o"
-- "o"
-- "o"
-- "o"
-- "o"
-- "o"
-- "o"
-- "o"
-- "m"
-- "m"
-- "m"
-- "m"
-- "n"
-- "n"
-- "n"
-- "n"
-- "n"
-- "n"
-- "n"
-- "n"
-- "m"
-- "m"
-- "m"
-- "m"
diff --git a/test/functional/python/ref/virtual_structure/POSCAR-105-223-13-ref b/test/functional/python/ref/virtual_structure/POSCAR-105-223-13-ref
deleted file mode 100644
index 45d370069..000000000
--- a/test/functional/python/ref/virtual_structure/POSCAR-105-223-13-ref
+++ /dev/null
@@ -1,49 +0,0 @@
-wyckoffs:
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
diff --git a/test/functional/python/ref/virtual_structure/POSCAR-109-227-13-ref b/test/functional/python/ref/virtual_structure/POSCAR-109-227-13-ref
deleted file mode 100644
index 663112719..000000000
--- a/test/functional/python/ref/virtual_structure/POSCAR-109-227-13-ref
+++ /dev/null
@@ -1,57 +0,0 @@
-wyckoffs:
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
diff --git a/test/functional/python/ref/virtual_structure/POSCAR-11-227-48-ref b/test/functional/python/ref/virtual_structure/POSCAR-11-227-48-ref
deleted file mode 100644
index a15e530cf..000000000
--- a/test/functional/python/ref/virtual_structure/POSCAR-11-227-48-ref
+++ /dev/null
@@ -1,57 +0,0 @@
-wyckoffs:
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "b"
-- "b"
-- "b"
-- "b"
-- "c"
-- "c"
-- "c"
-- "c"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
diff --git a/test/functional/python/ref/virtual_structure/POSCAR-110-230-conv-15-ref b/test/functional/python/ref/virtual_structure/POSCAR-110-230-conv-15-ref
deleted file mode 100644
index c2541c32b..000000000
--- a/test/functional/python/ref/virtual_structure/POSCAR-110-230-conv-15-ref
+++ /dev/null
@@ -1,209 +0,0 @@
-wyckoffs:
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
diff --git a/test/functional/python/ref/virtual_structure/POSCAR-110-230-prim-13-ref b/test/functional/python/ref/virtual_structure/POSCAR-110-230-prim-13-ref
deleted file mode 100644
index fb92b9b3c..000000000
--- a/test/functional/python/ref/virtual_structure/POSCAR-110-230-prim-13-ref
+++ /dev/null
@@ -1,105 +0,0 @@
-wyckoffs:
-- "a"
-- "a"
-- "a"
-- "a"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "a"
-- "a"
-- "a"
-- "a"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
diff --git a/test/functional/python/ref/virtual_structure/POSCAR-111-221-11-ref b/test/functional/python/ref/virtual_structure/POSCAR-111-221-11-ref
deleted file mode 100644
index 4fffbd43d..000000000
--- a/test/functional/python/ref/virtual_structure/POSCAR-111-221-11-ref
+++ /dev/null
@@ -1,49 +0,0 @@
-wyckoffs:
-- "o"
-- "o"
-- "o"
-- "o"
-- "o"
-- "o"
-- "o"
-- "o"
-- "o"
-- "o"
-- "o"
-- "o"
-- "o"
-- "o"
-- "o"
-- "o"
-- "o"
-- "o"
-- "o"
-- "o"
-- "o"
-- "o"
-- "o"
-- "o"
-- "o"
-- "o"
-- "o"
-- "o"
-- "o"
-- "o"
-- "o"
-- "o"
-- "o"
-- "o"
-- "o"
-- "o"
-- "o"
-- "o"
-- "o"
-- "o"
-- "o"
-- "o"
-- "o"
-- "o"
-- "o"
-- "o"
-- "o"
-- "o"
diff --git a/test/functional/python/ref/virtual_structure/POSCAR-111-224-11-ref b/test/functional/python/ref/virtual_structure/POSCAR-111-224-11-ref
deleted file mode 100644
index 4fffbd43d..000000000
--- a/test/functional/python/ref/virtual_structure/POSCAR-111-224-11-ref
+++ /dev/null
@@ -1,49 +0,0 @@
-wyckoffs:
-- "o"
-- "o"
-- "o"
-- "o"
-- "o"
-- "o"
-- "o"
-- "o"
-- "o"
-- "o"
-- "o"
-- "o"
-- "o"
-- "o"
-- "o"
-- "o"
-- "o"
-- "o"
-- "o"
-- "o"
-- "o"
-- "o"
-- "o"
-- "o"
-- "o"
-- "o"
-- "o"
-- "o"
-- "o"
-- "o"
-- "o"
-- "o"
-- "o"
-- "o"
-- "o"
-- "o"
-- "o"
-- "o"
-- "o"
-- "o"
-- "o"
-- "o"
-- "o"
-- "o"
-- "o"
-- "o"
-- "o"
-- "o"
diff --git a/test/functional/python/ref/virtual_structure/POSCAR-111-227-66-ref b/test/functional/python/ref/virtual_structure/POSCAR-111-227-66-ref
deleted file mode 100644
index 9f9e2e1fb..000000000
--- a/test/functional/python/ref/virtual_structure/POSCAR-111-227-66-ref
+++ /dev/null
@@ -1,57 +0,0 @@
-wyckoffs:
-- "a"
-- "f"
-- "f"
-- "d"
-- "n"
-- "n"
-- "n"
-- "n"
-- "n"
-- "n"
-- "n"
-- "n"
-- "o"
-- "o"
-- "o"
-- "o"
-- "o"
-- "o"
-- "o"
-- "o"
-- "n"
-- "n"
-- "n"
-- "n"
-- "n"
-- "n"
-- "n"
-- "n"
-- "o"
-- "o"
-- "o"
-- "o"
-- "o"
-- "o"
-- "o"
-- "o"
-- "n"
-- "n"
-- "n"
-- "n"
-- "o"
-- "o"
-- "o"
-- "o"
-- "o"
-- "o"
-- "o"
-- "o"
-- "n"
-- "n"
-- "n"
-- "n"
-- "n"
-- "n"
-- "n"
-- "n"
diff --git a/test/functional/python/ref/virtual_structure/POSCAR-112-222-11-ref b/test/functional/python/ref/virtual_structure/POSCAR-112-222-11-ref
deleted file mode 100644
index d47ae13e9..000000000
--- a/test/functional/python/ref/virtual_structure/POSCAR-112-222-11-ref
+++ /dev/null
@@ -1,49 +0,0 @@
-wyckoffs:
-- "n"
-- "n"
-- "n"
-- "n"
-- "n"
-- "n"
-- "n"
-- "n"
-- "n"
-- "n"
-- "n"
-- "n"
-- "n"
-- "n"
-- "n"
-- "n"
-- "n"
-- "n"
-- "n"
-- "n"
-- "n"
-- "n"
-- "n"
-- "n"
-- "n"
-- "n"
-- "n"
-- "n"
-- "n"
-- "n"
-- "n"
-- "n"
-- "n"
-- "n"
-- "n"
-- "n"
-- "n"
-- "n"
-- "n"
-- "n"
-- "n"
-- "n"
-- "n"
-- "n"
-- "n"
-- "n"
-- "n"
-- "n"
diff --git a/test/functional/python/ref/virtual_structure/POSCAR-112-223-11-ref b/test/functional/python/ref/virtual_structure/POSCAR-112-223-11-ref
deleted file mode 100644
index d47ae13e9..000000000
--- a/test/functional/python/ref/virtual_structure/POSCAR-112-223-11-ref
+++ /dev/null
@@ -1,49 +0,0 @@
-wyckoffs:
-- "n"
-- "n"
-- "n"
-- "n"
-- "n"
-- "n"
-- "n"
-- "n"
-- "n"
-- "n"
-- "n"
-- "n"
-- "n"
-- "n"
-- "n"
-- "n"
-- "n"
-- "n"
-- "n"
-- "n"
-- "n"
-- "n"
-- "n"
-- "n"
-- "n"
-- "n"
-- "n"
-- "n"
-- "n"
-- "n"
-- "n"
-- "n"
-- "n"
-- "n"
-- "n"
-- "n"
-- "n"
-- "n"
-- "n"
-- "n"
-- "n"
-- "n"
-- "n"
-- "n"
-- "n"
-- "n"
-- "n"
-- "n"
diff --git a/test/functional/python/ref/virtual_structure/POSCAR-113-227-68-ref b/test/functional/python/ref/virtual_structure/POSCAR-113-227-68-ref
deleted file mode 100644
index b3db1b266..000000000
--- a/test/functional/python/ref/virtual_structure/POSCAR-113-227-68-ref
+++ /dev/null
@@ -1,57 +0,0 @@
-wyckoffs:
-- "c"
-- "c"
-- "b"
-- "b"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "e"
-- "e"
-- "e"
-- "e"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
diff --git a/test/functional/python/ref/virtual_structure/POSCAR-115-227-33-ref b/test/functional/python/ref/virtual_structure/POSCAR-115-227-33-ref
deleted file mode 100644
index 07f614a37..000000000
--- a/test/functional/python/ref/virtual_structure/POSCAR-115-227-33-ref
+++ /dev/null
@@ -1,57 +0,0 @@
-wyckoffs:
-- "a"
-- "a"
-- "c"
-- "c"
-- "g"
-- "g"
-- "g"
-- "g"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
diff --git a/test/functional/python/ref/virtual_structure/POSCAR-116-230-conv-34-ref b/test/functional/python/ref/virtual_structure/POSCAR-116-230-conv-34-ref
deleted file mode 100644
index 6408907f9..000000000
--- a/test/functional/python/ref/virtual_structure/POSCAR-116-230-conv-34-ref
+++ /dev/null
@@ -1,209 +0,0 @@
-wyckoffs:
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "c"
-- "c"
-- "i"
-- "i"
-- "i"
-- "i"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "d"
-- "d"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "f"
-- "f"
-- "f"
-- "f"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "e"
-- "e"
-- "e"
-- "e"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "a"
-- "a"
-- "i"
-- "i"
-- "i"
-- "i"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "b"
-- "b"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
diff --git a/test/functional/python/ref/virtual_structure/POSCAR-117-230-conv-33-ref b/test/functional/python/ref/virtual_structure/POSCAR-117-230-conv-33-ref
deleted file mode 100644
index acb6acac7..000000000
--- a/test/functional/python/ref/virtual_structure/POSCAR-117-230-conv-33-ref
+++ /dev/null
@@ -1,209 +0,0 @@
-wyckoffs:
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "f"
-- "f"
-- "f"
-- "f"
-- "a"
-- "a"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "b"
-- "b"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "g"
-- "g"
-- "g"
-- "g"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "h"
-- "h"
-- "h"
-- "h"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "c"
-- "c"
-- "e"
-- "e"
-- "e"
-- "e"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "d"
-- "d"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
diff --git a/test/functional/python/ref/virtual_structure/POSCAR-118-224-14-ref b/test/functional/python/ref/virtual_structure/POSCAR-118-224-14-ref
deleted file mode 100644
index 708b40461..000000000
--- a/test/functional/python/ref/virtual_structure/POSCAR-118-224-14-ref
+++ /dev/null
@@ -1,49 +0,0 @@
-wyckoffs:
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
diff --git a/test/functional/python/ref/virtual_structure/POSCAR-12-224-19-ref b/test/functional/python/ref/virtual_structure/POSCAR-12-224-19-ref
deleted file mode 100644
index 5bea2b77a..000000000
--- a/test/functional/python/ref/virtual_structure/POSCAR-12-224-19-ref
+++ /dev/null
@@ -1,49 +0,0 @@
-wyckoffs:
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
diff --git a/test/functional/python/ref/virtual_structure/POSCAR-12-227-21-ref b/test/functional/python/ref/virtual_structure/POSCAR-12-227-21-ref
deleted file mode 100644
index 034155ad6..000000000
--- a/test/functional/python/ref/virtual_structure/POSCAR-12-227-21-ref
+++ /dev/null
@@ -1,57 +0,0 @@
-wyckoffs:
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "a"
-- "a"
-- "a"
-- "a"
-- "d"
-- "d"
-- "d"
-- "d"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
diff --git a/test/functional/python/ref/virtual_structure/POSCAR-12-227-83-ref b/test/functional/python/ref/virtual_structure/POSCAR-12-227-83-ref
deleted file mode 100644
index 6b589caec..000000000
--- a/test/functional/python/ref/virtual_structure/POSCAR-12-227-83-ref
+++ /dev/null
@@ -1,57 +0,0 @@
-wyckoffs:
-- "i"
-- "i"
-- "j"
-- "j"
-- "j"
-- "j"
-- "i"
-- "i"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "d"
-- "e"
-- "e"
-- "c"
-- "g"
-- "g"
-- "i"
-- "i"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "i"
-- "i"
-- "j"
-- "j"
-- "j"
-- "j"
-- "i"
-- "i"
-- "j"
-- "j"
-- "j"
-- "j"
-- "i"
-- "i"
-- "i"
-- "i"
diff --git a/test/functional/python/ref/virtual_structure/POSCAR-120-230-conv-16-ref b/test/functional/python/ref/virtual_structure/POSCAR-120-230-conv-16-ref
deleted file mode 100644
index 77313ba8c..000000000
--- a/test/functional/python/ref/virtual_structure/POSCAR-120-230-conv-16-ref
+++ /dev/null
@@ -1,209 +0,0 @@
-wyckoffs:
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "b"
-- "b"
-- "b"
-- "b"
-- "c"
-- "c"
-- "c"
-- "c"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "a"
-- "a"
-- "a"
-- "a"
-- "d"
-- "d"
-- "d"
-- "d"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
diff --git a/test/functional/python/ref/virtual_structure/POSCAR-120-230-prim-14-ref b/test/functional/python/ref/virtual_structure/POSCAR-120-230-prim-14-ref
deleted file mode 100644
index 746748807..000000000
--- a/test/functional/python/ref/virtual_structure/POSCAR-120-230-prim-14-ref
+++ /dev/null
@@ -1,105 +0,0 @@
-wyckoffs:
-- "c"
-- "c"
-- "b"
-- "b"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "h"
-- "h"
-- "h"
-- "h"
-- "e"
-- "e"
-- "e"
-- "e"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "d"
-- "d"
-- "a"
-- "a"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
diff --git a/test/functional/python/ref/virtual_structure/POSCAR-122-230-conv-13-ref b/test/functional/python/ref/virtual_structure/POSCAR-122-230-conv-13-ref
deleted file mode 100644
index 9b62778e3..000000000
--- a/test/functional/python/ref/virtual_structure/POSCAR-122-230-conv-13-ref
+++ /dev/null
@@ -1,209 +0,0 @@
-wyckoffs:
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "a"
-- "a"
-- "a"
-- "a"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "b"
-- "b"
-- "b"
-- "b"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
diff --git a/test/functional/python/ref/virtual_structure/POSCAR-122-230-prim-11-ref b/test/functional/python/ref/virtual_structure/POSCAR-122-230-prim-11-ref
deleted file mode 100644
index 2f173c72e..000000000
--- a/test/functional/python/ref/virtual_structure/POSCAR-122-230-prim-11-ref
+++ /dev/null
@@ -1,105 +0,0 @@
-wyckoffs:
-- "d"
-- "d"
-- "d"
-- "d"
-- "a"
-- "a"
-- "b"
-- "b"
-- "d"
-- "d"
-- "d"
-- "d"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "d"
-- "d"
-- "d"
-- "d"
-- "c"
-- "c"
-- "c"
-- "c"
-- "d"
-- "d"
-- "d"
-- "d"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
diff --git a/test/functional/python/ref/virtual_structure/POSCAR-123-221-05-ref b/test/functional/python/ref/virtual_structure/POSCAR-123-221-05-ref
deleted file mode 100644
index 7f5ced02a..000000000
--- a/test/functional/python/ref/virtual_structure/POSCAR-123-221-05-ref
+++ /dev/null
@@ -1,49 +0,0 @@
-wyckoffs:
-- "u"
-- "u"
-- "u"
-- "u"
-- "u"
-- "u"
-- "u"
-- "u"
-- "u"
-- "u"
-- "u"
-- "u"
-- "u"
-- "u"
-- "u"
-- "u"
-- "u"
-- "u"
-- "u"
-- "u"
-- "u"
-- "u"
-- "u"
-- "u"
-- "u"
-- "u"
-- "u"
-- "u"
-- "u"
-- "u"
-- "u"
-- "u"
-- "u"
-- "u"
-- "u"
-- "u"
-- "u"
-- "u"
-- "u"
-- "u"
-- "u"
-- "u"
-- "u"
-- "u"
-- "u"
-- "u"
-- "u"
-- "u"
diff --git a/test/functional/python/ref/virtual_structure/POSCAR-13-222-18-ref b/test/functional/python/ref/virtual_structure/POSCAR-13-222-18-ref
deleted file mode 100644
index 9eef58d0d..000000000
--- a/test/functional/python/ref/virtual_structure/POSCAR-13-222-18-ref
+++ /dev/null
@@ -1,49 +0,0 @@
-wyckoffs:
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
diff --git a/test/functional/python/ref/virtual_structure/POSCAR-13-224-18-ref b/test/functional/python/ref/virtual_structure/POSCAR-13-224-18-ref
deleted file mode 100644
index 9eef58d0d..000000000
--- a/test/functional/python/ref/virtual_structure/POSCAR-13-224-18-ref
+++ /dev/null
@@ -1,49 +0,0 @@
-wyckoffs:
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
diff --git a/test/functional/python/ref/virtual_structure/POSCAR-13-227-49-ref b/test/functional/python/ref/virtual_structure/POSCAR-13-227-49-ref
deleted file mode 100644
index 625b966f7..000000000
--- a/test/functional/python/ref/virtual_structure/POSCAR-13-227-49-ref
+++ /dev/null
@@ -1,57 +0,0 @@
-wyckoffs:
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "e"
-- "e"
-- "e"
-- "e"
-- "a"
-- "a"
-- "a"
-- "a"
-- "c"
-- "c"
-- "c"
-- "c"
-- "f"
-- "f"
-- "f"
-- "f"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
diff --git a/test/functional/python/ref/virtual_structure/POSCAR-13-230-conv-44-ref b/test/functional/python/ref/virtual_structure/POSCAR-13-230-conv-44-ref
deleted file mode 100644
index 8c2cd1cf3..000000000
--- a/test/functional/python/ref/virtual_structure/POSCAR-13-230-conv-44-ref
+++ /dev/null
@@ -1,209 +0,0 @@
-wyckoffs:
-- "g"
-- "g"
-- "g"
-- "g"
-- "f"
-- "f"
-- "e"
-- "e"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "e"
-- "e"
-- "g"
-- "g"
-- "g"
-- "g"
-- "f"
-- "f"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "f"
-- "f"
-- "e"
-- "e"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "e"
-- "e"
-- "f"
-- "f"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "a"
-- "a"
-- "c"
-- "c"
-- "d"
-- "d"
-- "b"
-- "b"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
diff --git a/test/functional/python/ref/virtual_structure/POSCAR-134-224-05-ref b/test/functional/python/ref/virtual_structure/POSCAR-134-224-05-ref
deleted file mode 100644
index d47ae13e9..000000000
--- a/test/functional/python/ref/virtual_structure/POSCAR-134-224-05-ref
+++ /dev/null
@@ -1,49 +0,0 @@
-wyckoffs:
-- "n"
-- "n"
-- "n"
-- "n"
-- "n"
-- "n"
-- "n"
-- "n"
-- "n"
-- "n"
-- "n"
-- "n"
-- "n"
-- "n"
-- "n"
-- "n"
-- "n"
-- "n"
-- "n"
-- "n"
-- "n"
-- "n"
-- "n"
-- "n"
-- "n"
-- "n"
-- "n"
-- "n"
-- "n"
-- "n"
-- "n"
-- "n"
-- "n"
-- "n"
-- "n"
-- "n"
-- "n"
-- "n"
-- "n"
-- "n"
-- "n"
-- "n"
-- "n"
-- "n"
-- "n"
-- "n"
-- "n"
-- "n"
diff --git a/test/functional/python/ref/virtual_structure/POSCAR-14-227-47-ref b/test/functional/python/ref/virtual_structure/POSCAR-14-227-47-ref
deleted file mode 100644
index 7666d36c2..000000000
--- a/test/functional/python/ref/virtual_structure/POSCAR-14-227-47-ref
+++ /dev/null
@@ -1,57 +0,0 @@
-wyckoffs:
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "a"
-- "a"
-- "a"
-- "a"
-- "b"
-- "b"
-- "b"
-- "b"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
diff --git a/test/functional/python/ref/virtual_structure/POSCAR-14-227-51-ref b/test/functional/python/ref/virtual_structure/POSCAR-14-227-51-ref
deleted file mode 100644
index 89ada18f2..000000000
--- a/test/functional/python/ref/virtual_structure/POSCAR-14-227-51-ref
+++ /dev/null
@@ -1,57 +0,0 @@
-wyckoffs:
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "b"
-- "b"
-- "b"
-- "b"
-- "a"
-- "a"
-- "a"
-- "a"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
diff --git a/test/functional/python/ref/virtual_structure/POSCAR-14-230-conv-45-ref b/test/functional/python/ref/virtual_structure/POSCAR-14-230-conv-45-ref
deleted file mode 100644
index 6c190e811..000000000
--- a/test/functional/python/ref/virtual_structure/POSCAR-14-230-conv-45-ref
+++ /dev/null
@@ -1,209 +0,0 @@
-wyckoffs:
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "c"
-- "c"
-- "b"
-- "b"
-- "d"
-- "d"
-- "a"
-- "a"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
diff --git a/test/functional/python/ref/virtual_structure/POSCAR-142-230-conv-05-ref b/test/functional/python/ref/virtual_structure/POSCAR-142-230-conv-05-ref
deleted file mode 100644
index 5619c4759..000000000
--- a/test/functional/python/ref/virtual_structure/POSCAR-142-230-conv-05-ref
+++ /dev/null
@@ -1,209 +0,0 @@
-wyckoffs:
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
diff --git a/test/functional/python/ref/virtual_structure/POSCAR-142-230-prim-05-ref b/test/functional/python/ref/virtual_structure/POSCAR-142-230-prim-05-ref
deleted file mode 100644
index 3531d4138..000000000
--- a/test/functional/python/ref/virtual_structure/POSCAR-142-230-prim-05-ref
+++ /dev/null
@@ -1,105 +0,0 @@
-wyckoffs:
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "a"
-- "a"
-- "a"
-- "a"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "b"
-- "b"
-- "b"
-- "b"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
diff --git a/test/functional/python/ref/virtual_structure/POSCAR-146-221-27-ref b/test/functional/python/ref/virtual_structure/POSCAR-146-221-27-ref
deleted file mode 100644
index 3736f0690..000000000
--- a/test/functional/python/ref/virtual_structure/POSCAR-146-221-27-ref
+++ /dev/null
@@ -1,49 +0,0 @@
-wyckoffs:
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
diff --git a/test/functional/python/ref/virtual_structure/POSCAR-146-222-27-ref b/test/functional/python/ref/virtual_structure/POSCAR-146-222-27-ref
deleted file mode 100644
index 3736f0690..000000000
--- a/test/functional/python/ref/virtual_structure/POSCAR-146-222-27-ref
+++ /dev/null
@@ -1,49 +0,0 @@
-wyckoffs:
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
diff --git a/test/functional/python/ref/virtual_structure/POSCAR-146-223-27-ref b/test/functional/python/ref/virtual_structure/POSCAR-146-223-27-ref
deleted file mode 100644
index 3736f0690..000000000
--- a/test/functional/python/ref/virtual_structure/POSCAR-146-223-27-ref
+++ /dev/null
@@ -1,49 +0,0 @@
-wyckoffs:
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
diff --git a/test/functional/python/ref/virtual_structure/POSCAR-146-224-27-ref b/test/functional/python/ref/virtual_structure/POSCAR-146-224-27-ref
deleted file mode 100644
index 3736f0690..000000000
--- a/test/functional/python/ref/virtual_structure/POSCAR-146-224-27-ref
+++ /dev/null
@@ -1,49 +0,0 @@
-wyckoffs:
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
diff --git a/test/functional/python/ref/virtual_structure/POSCAR-146-227-92-ref b/test/functional/python/ref/virtual_structure/POSCAR-146-227-92-ref
deleted file mode 100644
index f4a0aef4d..000000000
--- a/test/functional/python/ref/virtual_structure/POSCAR-146-227-92-ref
+++ /dev/null
@@ -1,57 +0,0 @@
-wyckoffs:
-- "a"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "a"
-- "a"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "a"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "a"
-- "b"
-- "b"
-- "b"
diff --git a/test/functional/python/ref/virtual_structure/POSCAR-146-230-conv-36-ref b/test/functional/python/ref/virtual_structure/POSCAR-146-230-conv-36-ref
deleted file mode 100644
index 347bca92f..000000000
--- a/test/functional/python/ref/virtual_structure/POSCAR-146-230-conv-36-ref
+++ /dev/null
@@ -1,209 +0,0 @@
-wyckoffs:
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "a"
-- "a"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "a"
-- "a"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
diff --git a/test/functional/python/ref/virtual_structure/POSCAR-146-230-conv-55-ref b/test/functional/python/ref/virtual_structure/POSCAR-146-230-conv-55-ref
deleted file mode 100644
index 40c0c2c36..000000000
--- a/test/functional/python/ref/virtual_structure/POSCAR-146-230-conv-55-ref
+++ /dev/null
@@ -1,209 +0,0 @@
-wyckoffs:
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "a"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "a"
-- "a"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "a"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
diff --git a/test/functional/python/ref/virtual_structure/POSCAR-146-230-prim-27-ref b/test/functional/python/ref/virtual_structure/POSCAR-146-230-prim-27-ref
deleted file mode 100644
index 326c543d7..000000000
--- a/test/functional/python/ref/virtual_structure/POSCAR-146-230-prim-27-ref
+++ /dev/null
@@ -1,105 +0,0 @@
-wyckoffs:
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "a"
-- "a"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
diff --git a/test/functional/python/ref/virtual_structure/POSCAR-146-bcc-27-ref b/test/functional/python/ref/virtual_structure/POSCAR-146-bcc-27-ref
deleted file mode 100644
index 326c543d7..000000000
--- a/test/functional/python/ref/virtual_structure/POSCAR-146-bcc-27-ref
+++ /dev/null
@@ -1,105 +0,0 @@
-wyckoffs:
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "a"
-- "a"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
diff --git a/test/functional/python/ref/virtual_structure/POSCAR-148-221-15-ref b/test/functional/python/ref/virtual_structure/POSCAR-148-221-15-ref
deleted file mode 100644
index 45d370069..000000000
--- a/test/functional/python/ref/virtual_structure/POSCAR-148-221-15-ref
+++ /dev/null
@@ -1,49 +0,0 @@
-wyckoffs:
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
diff --git a/test/functional/python/ref/virtual_structure/POSCAR-148-222-15-ref b/test/functional/python/ref/virtual_structure/POSCAR-148-222-15-ref
deleted file mode 100644
index 45d370069..000000000
--- a/test/functional/python/ref/virtual_structure/POSCAR-148-222-15-ref
+++ /dev/null
@@ -1,49 +0,0 @@
-wyckoffs:
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
diff --git a/test/functional/python/ref/virtual_structure/POSCAR-148-223-15-ref b/test/functional/python/ref/virtual_structure/POSCAR-148-223-15-ref
deleted file mode 100644
index 45d370069..000000000
--- a/test/functional/python/ref/virtual_structure/POSCAR-148-223-15-ref
+++ /dev/null
@@ -1,49 +0,0 @@
-wyckoffs:
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
diff --git a/test/functional/python/ref/virtual_structure/POSCAR-148-224-15-ref b/test/functional/python/ref/virtual_structure/POSCAR-148-224-15-ref
deleted file mode 100644
index 45d370069..000000000
--- a/test/functional/python/ref/virtual_structure/POSCAR-148-224-15-ref
+++ /dev/null
@@ -1,49 +0,0 @@
-wyckoffs:
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
diff --git a/test/functional/python/ref/virtual_structure/POSCAR-148-227-70-ref b/test/functional/python/ref/virtual_structure/POSCAR-148-227-70-ref
deleted file mode 100644
index e9b7eefce..000000000
--- a/test/functional/python/ref/virtual_structure/POSCAR-148-227-70-ref
+++ /dev/null
@@ -1,57 +0,0 @@
-wyckoffs:
-- "c"
-- "c"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "e"
-- "e"
-- "e"
-- "a"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "c"
-- "c"
diff --git a/test/functional/python/ref/virtual_structure/POSCAR-148-230-conv-17-ref b/test/functional/python/ref/virtual_structure/POSCAR-148-230-conv-17-ref
deleted file mode 100644
index 29f06fa69..000000000
--- a/test/functional/python/ref/virtual_structure/POSCAR-148-230-conv-17-ref
+++ /dev/null
@@ -1,209 +0,0 @@
-wyckoffs:
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "a"
-- "a"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "b"
-- "b"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
diff --git a/test/functional/python/ref/virtual_structure/POSCAR-148-230-conv-37-ref b/test/functional/python/ref/virtual_structure/POSCAR-148-230-conv-37-ref
deleted file mode 100644
index e7a822721..000000000
--- a/test/functional/python/ref/virtual_structure/POSCAR-148-230-conv-37-ref
+++ /dev/null
@@ -1,209 +0,0 @@
-wyckoffs:
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "c"
-- "c"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "d"
-- "d"
-- "d"
-- "b"
-- "e"
-- "e"
-- "e"
-- "a"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
diff --git a/test/functional/python/ref/virtual_structure/POSCAR-148-230-prim-15-ref b/test/functional/python/ref/virtual_structure/POSCAR-148-230-prim-15-ref
deleted file mode 100644
index 76f7048b1..000000000
--- a/test/functional/python/ref/virtual_structure/POSCAR-148-230-prim-15-ref
+++ /dev/null
@@ -1,105 +0,0 @@
-wyckoffs:
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "d"
-- "d"
-- "d"
-- "b"
-- "a"
-- "e"
-- "e"
-- "e"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
diff --git a/test/functional/python/ref/virtual_structure/POSCAR-148-bcc-15-ref b/test/functional/python/ref/virtual_structure/POSCAR-148-bcc-15-ref
deleted file mode 100644
index 76f7048b1..000000000
--- a/test/functional/python/ref/virtual_structure/POSCAR-148-bcc-15-ref
+++ /dev/null
@@ -1,105 +0,0 @@
-wyckoffs:
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "d"
-- "d"
-- "d"
-- "b"
-- "a"
-- "e"
-- "e"
-- "e"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
diff --git a/test/functional/python/ref/virtual_structure/POSCAR-15-222-19-ref b/test/functional/python/ref/virtual_structure/POSCAR-15-222-19-ref
deleted file mode 100644
index 45d370069..000000000
--- a/test/functional/python/ref/virtual_structure/POSCAR-15-222-19-ref
+++ /dev/null
@@ -1,49 +0,0 @@
-wyckoffs:
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
diff --git a/test/functional/python/ref/virtual_structure/POSCAR-15-223-19-ref b/test/functional/python/ref/virtual_structure/POSCAR-15-223-19-ref
deleted file mode 100644
index 45d370069..000000000
--- a/test/functional/python/ref/virtual_structure/POSCAR-15-223-19-ref
+++ /dev/null
@@ -1,49 +0,0 @@
-wyckoffs:
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
diff --git a/test/functional/python/ref/virtual_structure/POSCAR-15-230-conv-21-ref b/test/functional/python/ref/virtual_structure/POSCAR-15-230-conv-21-ref
deleted file mode 100644
index a73cb2e5f..000000000
--- a/test/functional/python/ref/virtual_structure/POSCAR-15-230-conv-21-ref
+++ /dev/null
@@ -1,209 +0,0 @@
-wyckoffs:
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "a"
-- "a"
-- "a"
-- "a"
-- "b"
-- "b"
-- "b"
-- "b"
-- "c"
-- "c"
-- "c"
-- "c"
-- "d"
-- "d"
-- "d"
-- "d"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
diff --git a/test/functional/python/ref/virtual_structure/POSCAR-15-230-conv-22-ref b/test/functional/python/ref/virtual_structure/POSCAR-15-230-conv-22-ref
deleted file mode 100644
index 0bb9cb13d..000000000
--- a/test/functional/python/ref/virtual_structure/POSCAR-15-230-conv-22-ref
+++ /dev/null
@@ -1,209 +0,0 @@
-wyckoffs:
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "e"
-- "e"
-- "e"
-- "e"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "e"
-- "e"
-- "e"
-- "e"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "d"
-- "d"
-- "d"
-- "d"
-- "b"
-- "b"
-- "b"
-- "b"
-- "a"
-- "a"
-- "a"
-- "a"
-- "c"
-- "c"
-- "c"
-- "c"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
diff --git a/test/functional/python/ref/virtual_structure/POSCAR-15-230-prim-18-ref b/test/functional/python/ref/virtual_structure/POSCAR-15-230-prim-18-ref
deleted file mode 100644
index e31bea082..000000000
--- a/test/functional/python/ref/virtual_structure/POSCAR-15-230-prim-18-ref
+++ /dev/null
@@ -1,105 +0,0 @@
-wyckoffs:
-- "e"
-- "e"
-- "e"
-- "e"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "e"
-- "e"
-- "e"
-- "e"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "a"
-- "a"
-- "b"
-- "b"
-- "d"
-- "d"
-- "c"
-- "c"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
diff --git a/test/functional/python/ref/virtual_structure/POSCAR-15-230-prim-19-ref b/test/functional/python/ref/virtual_structure/POSCAR-15-230-prim-19-ref
deleted file mode 100644
index 80d9ec286..000000000
--- a/test/functional/python/ref/virtual_structure/POSCAR-15-230-prim-19-ref
+++ /dev/null
@@ -1,105 +0,0 @@
-wyckoffs:
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "e"
-- "e"
-- "e"
-- "e"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "e"
-- "e"
-- "e"
-- "e"
-- "a"
-- "a"
-- "b"
-- "b"
-- "d"
-- "d"
-- "c"
-- "c"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
diff --git a/test/functional/python/ref/virtual_structure/POSCAR-15-bcc-18-ref b/test/functional/python/ref/virtual_structure/POSCAR-15-bcc-18-ref
deleted file mode 100644
index e31bea082..000000000
--- a/test/functional/python/ref/virtual_structure/POSCAR-15-bcc-18-ref
+++ /dev/null
@@ -1,105 +0,0 @@
-wyckoffs:
-- "e"
-- "e"
-- "e"
-- "e"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "e"
-- "e"
-- "e"
-- "e"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "a"
-- "a"
-- "b"
-- "b"
-- "d"
-- "d"
-- "c"
-- "c"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
diff --git a/test/functional/python/ref/virtual_structure/POSCAR-15-bcc-19-ref b/test/functional/python/ref/virtual_structure/POSCAR-15-bcc-19-ref
deleted file mode 100644
index 80d9ec286..000000000
--- a/test/functional/python/ref/virtual_structure/POSCAR-15-bcc-19-ref
+++ /dev/null
@@ -1,105 +0,0 @@
-wyckoffs:
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "e"
-- "e"
-- "e"
-- "e"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "e"
-- "e"
-- "e"
-- "e"
-- "a"
-- "a"
-- "b"
-- "b"
-- "d"
-- "d"
-- "c"
-- "c"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
diff --git a/test/functional/python/ref/virtual_structure/POSCAR-155-221-17-ref b/test/functional/python/ref/virtual_structure/POSCAR-155-221-17-ref
deleted file mode 100644
index 45d370069..000000000
--- a/test/functional/python/ref/virtual_structure/POSCAR-155-221-17-ref
+++ /dev/null
@@ -1,49 +0,0 @@
-wyckoffs:
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
diff --git a/test/functional/python/ref/virtual_structure/POSCAR-155-222-17-ref b/test/functional/python/ref/virtual_structure/POSCAR-155-222-17-ref
deleted file mode 100644
index 45d370069..000000000
--- a/test/functional/python/ref/virtual_structure/POSCAR-155-222-17-ref
+++ /dev/null
@@ -1,49 +0,0 @@
-wyckoffs:
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
diff --git a/test/functional/python/ref/virtual_structure/POSCAR-155-223-17-ref b/test/functional/python/ref/virtual_structure/POSCAR-155-223-17-ref
deleted file mode 100644
index 45d370069..000000000
--- a/test/functional/python/ref/virtual_structure/POSCAR-155-223-17-ref
+++ /dev/null
@@ -1,49 +0,0 @@
-wyckoffs:
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
diff --git a/test/functional/python/ref/virtual_structure/POSCAR-155-224-17-ref b/test/functional/python/ref/virtual_structure/POSCAR-155-224-17-ref
deleted file mode 100644
index 45d370069..000000000
--- a/test/functional/python/ref/virtual_structure/POSCAR-155-224-17-ref
+++ /dev/null
@@ -1,49 +0,0 @@
-wyckoffs:
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
diff --git a/test/functional/python/ref/virtual_structure/POSCAR-155-227-72-ref b/test/functional/python/ref/virtual_structure/POSCAR-155-227-72-ref
deleted file mode 100644
index 3fb1ba0ea..000000000
--- a/test/functional/python/ref/virtual_structure/POSCAR-155-227-72-ref
+++ /dev/null
@@ -1,57 +0,0 @@
-wyckoffs:
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "c"
-- "c"
-- "d"
-- "d"
-- "d"
-- "a"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "c"
-- "c"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
diff --git a/test/functional/python/ref/virtual_structure/POSCAR-155-230-conv-19-ref b/test/functional/python/ref/virtual_structure/POSCAR-155-230-conv-19-ref
deleted file mode 100644
index 3c4ba84ae..000000000
--- a/test/functional/python/ref/virtual_structure/POSCAR-155-230-conv-19-ref
+++ /dev/null
@@ -1,209 +0,0 @@
-wyckoffs:
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "c"
-- "c"
-- "c"
-- "c"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
diff --git a/test/functional/python/ref/virtual_structure/POSCAR-155-230-conv-38-ref b/test/functional/python/ref/virtual_structure/POSCAR-155-230-conv-38-ref
deleted file mode 100644
index 7e9be5fa5..000000000
--- a/test/functional/python/ref/virtual_structure/POSCAR-155-230-conv-38-ref
+++ /dev/null
@@ -1,209 +0,0 @@
-wyckoffs:
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "e"
-- "e"
-- "e"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "e"
-- "e"
-- "e"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "d"
-- "d"
-- "d"
-- "e"
-- "e"
-- "e"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "e"
-- "e"
-- "e"
-- "d"
-- "d"
-- "d"
-- "c"
-- "c"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "c"
-- "c"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
diff --git a/test/functional/python/ref/virtual_structure/POSCAR-155-230-prim-17-ref b/test/functional/python/ref/virtual_structure/POSCAR-155-230-prim-17-ref
deleted file mode 100644
index 41a3f0277..000000000
--- a/test/functional/python/ref/virtual_structure/POSCAR-155-230-prim-17-ref
+++ /dev/null
@@ -1,105 +0,0 @@
-wyckoffs:
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "e"
-- "e"
-- "e"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "c"
-- "c"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
diff --git a/test/functional/python/ref/virtual_structure/POSCAR-155-bcc-17-ref b/test/functional/python/ref/virtual_structure/POSCAR-155-bcc-17-ref
deleted file mode 100644
index 41a3f0277..000000000
--- a/test/functional/python/ref/virtual_structure/POSCAR-155-bcc-17-ref
+++ /dev/null
@@ -1,105 +0,0 @@
-wyckoffs:
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "e"
-- "e"
-- "e"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "c"
-- "c"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
diff --git a/test/functional/python/ref/virtual_structure/POSCAR-16-221-20-ref b/test/functional/python/ref/virtual_structure/POSCAR-16-221-20-ref
deleted file mode 100644
index 7f5ced02a..000000000
--- a/test/functional/python/ref/virtual_structure/POSCAR-16-221-20-ref
+++ /dev/null
@@ -1,49 +0,0 @@
-wyckoffs:
-- "u"
-- "u"
-- "u"
-- "u"
-- "u"
-- "u"
-- "u"
-- "u"
-- "u"
-- "u"
-- "u"
-- "u"
-- "u"
-- "u"
-- "u"
-- "u"
-- "u"
-- "u"
-- "u"
-- "u"
-- "u"
-- "u"
-- "u"
-- "u"
-- "u"
-- "u"
-- "u"
-- "u"
-- "u"
-- "u"
-- "u"
-- "u"
-- "u"
-- "u"
-- "u"
-- "u"
-- "u"
-- "u"
-- "u"
-- "u"
-- "u"
-- "u"
-- "u"
-- "u"
-- "u"
-- "u"
-- "u"
-- "u"
diff --git a/test/functional/python/ref/virtual_structure/POSCAR-16-222-20-ref b/test/functional/python/ref/virtual_structure/POSCAR-16-222-20-ref
deleted file mode 100644
index 7f5ced02a..000000000
--- a/test/functional/python/ref/virtual_structure/POSCAR-16-222-20-ref
+++ /dev/null
@@ -1,49 +0,0 @@
-wyckoffs:
-- "u"
-- "u"
-- "u"
-- "u"
-- "u"
-- "u"
-- "u"
-- "u"
-- "u"
-- "u"
-- "u"
-- "u"
-- "u"
-- "u"
-- "u"
-- "u"
-- "u"
-- "u"
-- "u"
-- "u"
-- "u"
-- "u"
-- "u"
-- "u"
-- "u"
-- "u"
-- "u"
-- "u"
-- "u"
-- "u"
-- "u"
-- "u"
-- "u"
-- "u"
-- "u"
-- "u"
-- "u"
-- "u"
-- "u"
-- "u"
-- "u"
-- "u"
-- "u"
-- "u"
-- "u"
-- "u"
-- "u"
-- "u"
diff --git a/test/functional/python/ref/virtual_structure/POSCAR-16-223-20-ref b/test/functional/python/ref/virtual_structure/POSCAR-16-223-20-ref
deleted file mode 100644
index 7f5ced02a..000000000
--- a/test/functional/python/ref/virtual_structure/POSCAR-16-223-20-ref
+++ /dev/null
@@ -1,49 +0,0 @@
-wyckoffs:
-- "u"
-- "u"
-- "u"
-- "u"
-- "u"
-- "u"
-- "u"
-- "u"
-- "u"
-- "u"
-- "u"
-- "u"
-- "u"
-- "u"
-- "u"
-- "u"
-- "u"
-- "u"
-- "u"
-- "u"
-- "u"
-- "u"
-- "u"
-- "u"
-- "u"
-- "u"
-- "u"
-- "u"
-- "u"
-- "u"
-- "u"
-- "u"
-- "u"
-- "u"
-- "u"
-- "u"
-- "u"
-- "u"
-- "u"
-- "u"
-- "u"
-- "u"
-- "u"
-- "u"
-- "u"
-- "u"
-- "u"
-- "u"
diff --git a/test/functional/python/ref/virtual_structure/POSCAR-16-224-20-ref b/test/functional/python/ref/virtual_structure/POSCAR-16-224-20-ref
deleted file mode 100644
index 7f5ced02a..000000000
--- a/test/functional/python/ref/virtual_structure/POSCAR-16-224-20-ref
+++ /dev/null
@@ -1,49 +0,0 @@
-wyckoffs:
-- "u"
-- "u"
-- "u"
-- "u"
-- "u"
-- "u"
-- "u"
-- "u"
-- "u"
-- "u"
-- "u"
-- "u"
-- "u"
-- "u"
-- "u"
-- "u"
-- "u"
-- "u"
-- "u"
-- "u"
-- "u"
-- "u"
-- "u"
-- "u"
-- "u"
-- "u"
-- "u"
-- "u"
-- "u"
-- "u"
-- "u"
-- "u"
-- "u"
-- "u"
-- "u"
-- "u"
-- "u"
-- "u"
-- "u"
-- "u"
-- "u"
-- "u"
-- "u"
-- "u"
-- "u"
-- "u"
-- "u"
-- "u"
diff --git a/test/functional/python/ref/virtual_structure/POSCAR-16-227-84-ref b/test/functional/python/ref/virtual_structure/POSCAR-16-227-84-ref
deleted file mode 100644
index 7ba4fd7f2..000000000
--- a/test/functional/python/ref/virtual_structure/POSCAR-16-227-84-ref
+++ /dev/null
@@ -1,57 +0,0 @@
-wyckoffs:
-- "a"
-- "g"
-- "f"
-- "e"
-- "u"
-- "u"
-- "u"
-- "u"
-- "u"
-- "u"
-- "u"
-- "u"
-- "u"
-- "u"
-- "u"
-- "u"
-- "u"
-- "u"
-- "u"
-- "u"
-- "u"
-- "u"
-- "u"
-- "u"
-- "u"
-- "u"
-- "u"
-- "u"
-- "u"
-- "u"
-- "u"
-- "u"
-- "u"
-- "u"
-- "u"
-- "u"
-- "u"
-- "u"
-- "u"
-- "u"
-- "u"
-- "u"
-- "u"
-- "u"
-- "u"
-- "u"
-- "u"
-- "u"
-- "u"
-- "u"
-- "u"
-- "u"
-- "u"
-- "u"
-- "u"
-- "u"
diff --git a/test/functional/python/ref/virtual_structure/POSCAR-160-221-16-ref b/test/functional/python/ref/virtual_structure/POSCAR-160-221-16-ref
deleted file mode 100644
index edcd08e4b..000000000
--- a/test/functional/python/ref/virtual_structure/POSCAR-160-221-16-ref
+++ /dev/null
@@ -1,49 +0,0 @@
-wyckoffs:
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
diff --git a/test/functional/python/ref/virtual_structure/POSCAR-160-224-16-ref b/test/functional/python/ref/virtual_structure/POSCAR-160-224-16-ref
deleted file mode 100644
index edcd08e4b..000000000
--- a/test/functional/python/ref/virtual_structure/POSCAR-160-224-16-ref
+++ /dev/null
@@ -1,49 +0,0 @@
-wyckoffs:
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
diff --git a/test/functional/python/ref/virtual_structure/POSCAR-160-227-16-ref b/test/functional/python/ref/virtual_structure/POSCAR-160-227-16-ref
deleted file mode 100644
index 5e6189797..000000000
--- a/test/functional/python/ref/virtual_structure/POSCAR-160-227-16-ref
+++ /dev/null
@@ -1,57 +0,0 @@
-wyckoffs:
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "a"
-- "a"
-- "a"
-- "a"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "a"
-- "a"
-- "a"
-- "a"
diff --git a/test/functional/python/ref/virtual_structure/POSCAR-160-227-71-ref b/test/functional/python/ref/virtual_structure/POSCAR-160-227-71-ref
deleted file mode 100644
index 73d10278a..000000000
--- a/test/functional/python/ref/virtual_structure/POSCAR-160-227-71-ref
+++ /dev/null
@@ -1,57 +0,0 @@
-wyckoffs:
-- "a"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "a"
-- "a"
-- "b"
-- "b"
-- "b"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "a"
-- "b"
-- "b"
-- "b"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "a"
-- "b"
-- "b"
-- "b"
diff --git a/test/functional/python/ref/virtual_structure/POSCAR-161-222-16-ref b/test/functional/python/ref/virtual_structure/POSCAR-161-222-16-ref
deleted file mode 100644
index 3736f0690..000000000
--- a/test/functional/python/ref/virtual_structure/POSCAR-161-222-16-ref
+++ /dev/null
@@ -1,49 +0,0 @@
-wyckoffs:
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
diff --git a/test/functional/python/ref/virtual_structure/POSCAR-161-223-16-ref b/test/functional/python/ref/virtual_structure/POSCAR-161-223-16-ref
deleted file mode 100644
index 3736f0690..000000000
--- a/test/functional/python/ref/virtual_structure/POSCAR-161-223-16-ref
+++ /dev/null
@@ -1,49 +0,0 @@
-wyckoffs:
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
diff --git a/test/functional/python/ref/virtual_structure/POSCAR-161-230-conv-18-ref b/test/functional/python/ref/virtual_structure/POSCAR-161-230-conv-18-ref
deleted file mode 100644
index 937e70a14..000000000
--- a/test/functional/python/ref/virtual_structure/POSCAR-161-230-conv-18-ref
+++ /dev/null
@@ -1,209 +0,0 @@
-wyckoffs:
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "a"
-- "a"
-- "a"
-- "a"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
diff --git a/test/functional/python/ref/virtual_structure/POSCAR-161-230-prim-16-ref b/test/functional/python/ref/virtual_structure/POSCAR-161-230-prim-16-ref
deleted file mode 100644
index 86c1be378..000000000
--- a/test/functional/python/ref/virtual_structure/POSCAR-161-230-prim-16-ref
+++ /dev/null
@@ -1,105 +0,0 @@
-wyckoffs:
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "a"
-- "a"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
diff --git a/test/functional/python/ref/virtual_structure/POSCAR-161-bcc-16-ref b/test/functional/python/ref/virtual_structure/POSCAR-161-bcc-16-ref
deleted file mode 100644
index 86c1be378..000000000
--- a/test/functional/python/ref/virtual_structure/POSCAR-161-bcc-16-ref
+++ /dev/null
@@ -1,105 +0,0 @@
-wyckoffs:
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "a"
-- "a"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
diff --git a/test/functional/python/ref/virtual_structure/POSCAR-166-221-06-ref b/test/functional/python/ref/virtual_structure/POSCAR-166-221-06-ref
deleted file mode 100644
index 708b40461..000000000
--- a/test/functional/python/ref/virtual_structure/POSCAR-166-221-06-ref
+++ /dev/null
@@ -1,49 +0,0 @@
-wyckoffs:
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
diff --git a/test/functional/python/ref/virtual_structure/POSCAR-166-224-06-ref b/test/functional/python/ref/virtual_structure/POSCAR-166-224-06-ref
deleted file mode 100644
index 708b40461..000000000
--- a/test/functional/python/ref/virtual_structure/POSCAR-166-224-06-ref
+++ /dev/null
@@ -1,49 +0,0 @@
-wyckoffs:
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
diff --git a/test/functional/python/ref/virtual_structure/POSCAR-166-227-06-ref b/test/functional/python/ref/virtual_structure/POSCAR-166-227-06-ref
deleted file mode 100644
index 3d6cc87e3..000000000
--- a/test/functional/python/ref/virtual_structure/POSCAR-166-227-06-ref
+++ /dev/null
@@ -1,57 +0,0 @@
-wyckoffs:
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "a"
-- "a"
-- "a"
-- "a"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
diff --git a/test/functional/python/ref/virtual_structure/POSCAR-166-227-38-ref b/test/functional/python/ref/virtual_structure/POSCAR-166-227-38-ref
deleted file mode 100644
index e56b28088..000000000
--- a/test/functional/python/ref/virtual_structure/POSCAR-166-227-38-ref
+++ /dev/null
@@ -1,57 +0,0 @@
-wyckoffs:
-- "c"
-- "c"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "e"
-- "e"
-- "e"
-- "a"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "c"
-- "c"
diff --git a/test/functional/python/ref/virtual_structure/POSCAR-167-222-06-ref b/test/functional/python/ref/virtual_structure/POSCAR-167-222-06-ref
deleted file mode 100644
index 45d370069..000000000
--- a/test/functional/python/ref/virtual_structure/POSCAR-167-222-06-ref
+++ /dev/null
@@ -1,49 +0,0 @@
-wyckoffs:
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
diff --git a/test/functional/python/ref/virtual_structure/POSCAR-167-223-06-ref b/test/functional/python/ref/virtual_structure/POSCAR-167-223-06-ref
deleted file mode 100644
index 45d370069..000000000
--- a/test/functional/python/ref/virtual_structure/POSCAR-167-223-06-ref
+++ /dev/null
@@ -1,49 +0,0 @@
-wyckoffs:
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
diff --git a/test/functional/python/ref/virtual_structure/POSCAR-167-230-conv-06-ref b/test/functional/python/ref/virtual_structure/POSCAR-167-230-conv-06-ref
deleted file mode 100644
index 815680b69..000000000
--- a/test/functional/python/ref/virtual_structure/POSCAR-167-230-conv-06-ref
+++ /dev/null
@@ -1,209 +0,0 @@
-wyckoffs:
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "b"
-- "b"
-- "b"
-- "b"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
diff --git a/test/functional/python/ref/virtual_structure/POSCAR-167-230-prim-06-ref b/test/functional/python/ref/virtual_structure/POSCAR-167-230-prim-06-ref
deleted file mode 100644
index 55ddd02c9..000000000
--- a/test/functional/python/ref/virtual_structure/POSCAR-167-230-prim-06-ref
+++ /dev/null
@@ -1,105 +0,0 @@
-wyckoffs:
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "b"
-- "b"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
diff --git a/test/functional/python/ref/virtual_structure/POSCAR-167-bcc-6-ref b/test/functional/python/ref/virtual_structure/POSCAR-167-bcc-6-ref
deleted file mode 100644
index 55ddd02c9..000000000
--- a/test/functional/python/ref/virtual_structure/POSCAR-167-bcc-6-ref
+++ /dev/null
@@ -1,105 +0,0 @@
-wyckoffs:
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "b"
-- "b"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
diff --git a/test/functional/python/ref/virtual_structure/POSCAR-17-227-60-ref b/test/functional/python/ref/virtual_structure/POSCAR-17-227-60-ref
deleted file mode 100644
index de412aa7f..000000000
--- a/test/functional/python/ref/virtual_structure/POSCAR-17-227-60-ref
+++ /dev/null
@@ -1,57 +0,0 @@
-wyckoffs:
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "d"
-- "d"
-- "d"
-- "d"
-- "c"
-- "c"
-- "c"
-- "c"
-- "a"
-- "a"
-- "a"
-- "a"
-- "b"
-- "b"
-- "b"
-- "b"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
diff --git a/test/functional/python/ref/virtual_structure/POSCAR-17-227-85-ref b/test/functional/python/ref/virtual_structure/POSCAR-17-227-85-ref
deleted file mode 100644
index 778b2e798..000000000
--- a/test/functional/python/ref/virtual_structure/POSCAR-17-227-85-ref
+++ /dev/null
@@ -1,57 +0,0 @@
-wyckoffs:
-- "c"
-- "c"
-- "d"
-- "d"
-- "a"
-- "a"
-- "b"
-- "b"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
diff --git a/test/functional/python/ref/virtual_structure/POSCAR-17-230-conv-46-ref b/test/functional/python/ref/virtual_structure/POSCAR-17-230-conv-46-ref
deleted file mode 100644
index e578a0b14..000000000
--- a/test/functional/python/ref/virtual_structure/POSCAR-17-230-conv-46-ref
+++ /dev/null
@@ -1,209 +0,0 @@
-wyckoffs:
-- "a"
-- "a"
-- "c"
-- "c"
-- "d"
-- "d"
-- "e"
-- "e"
-- "e"
-- "e"
-- "d"
-- "d"
-- "b"
-- "b"
-- "a"
-- "a"
-- "e"
-- "e"
-- "e"
-- "e"
-- "b"
-- "b"
-- "c"
-- "c"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "a"
-- "a"
-- "c"
-- "c"
-- "d"
-- "d"
-- "e"
-- "e"
-- "e"
-- "e"
-- "a"
-- "a"
-- "d"
-- "d"
-- "c"
-- "c"
-- "e"
-- "e"
-- "e"
-- "e"
-- "b"
-- "b"
-- "b"
-- "b"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
diff --git a/test/functional/python/ref/virtual_structure/POSCAR-18-227-86-ref b/test/functional/python/ref/virtual_structure/POSCAR-18-227-86-ref
deleted file mode 100644
index fdd3f1e34..000000000
--- a/test/functional/python/ref/virtual_structure/POSCAR-18-227-86-ref
+++ /dev/null
@@ -1,57 +0,0 @@
-wyckoffs:
-- "a"
-- "a"
-- "b"
-- "b"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
diff --git a/test/functional/python/ref/virtual_structure/POSCAR-19-227-59-ref b/test/functional/python/ref/virtual_structure/POSCAR-19-227-59-ref
deleted file mode 100644
index aececde24..000000000
--- a/test/functional/python/ref/virtual_structure/POSCAR-19-227-59-ref
+++ /dev/null
@@ -1,57 +0,0 @@
-wyckoffs:
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
diff --git a/test/functional/python/ref/virtual_structure/POSCAR-19-227-89-ref b/test/functional/python/ref/virtual_structure/POSCAR-19-227-89-ref
deleted file mode 100644
index aececde24..000000000
--- a/test/functional/python/ref/virtual_structure/POSCAR-19-227-89-ref
+++ /dev/null
@@ -1,57 +0,0 @@
-wyckoffs:
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
diff --git a/test/functional/python/ref/virtual_structure/POSCAR-19-230-conv-51-ref b/test/functional/python/ref/virtual_structure/POSCAR-19-230-conv-51-ref
deleted file mode 100644
index 7e41a49a6..000000000
--- a/test/functional/python/ref/virtual_structure/POSCAR-19-230-conv-51-ref
+++ /dev/null
@@ -1,209 +0,0 @@
-wyckoffs:
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
diff --git a/test/functional/python/ref/virtual_structure/POSCAR-195-221-07-ref b/test/functional/python/ref/virtual_structure/POSCAR-195-221-07-ref
deleted file mode 100644
index 5bea2b77a..000000000
--- a/test/functional/python/ref/virtual_structure/POSCAR-195-221-07-ref
+++ /dev/null
@@ -1,49 +0,0 @@
-wyckoffs:
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
diff --git a/test/functional/python/ref/virtual_structure/POSCAR-195-222-07-ref b/test/functional/python/ref/virtual_structure/POSCAR-195-222-07-ref
deleted file mode 100644
index 5bea2b77a..000000000
--- a/test/functional/python/ref/virtual_structure/POSCAR-195-222-07-ref
+++ /dev/null
@@ -1,49 +0,0 @@
-wyckoffs:
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
diff --git a/test/functional/python/ref/virtual_structure/POSCAR-195-223-07-ref b/test/functional/python/ref/virtual_structure/POSCAR-195-223-07-ref
deleted file mode 100644
index 5bea2b77a..000000000
--- a/test/functional/python/ref/virtual_structure/POSCAR-195-223-07-ref
+++ /dev/null
@@ -1,49 +0,0 @@
-wyckoffs:
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
diff --git a/test/functional/python/ref/virtual_structure/POSCAR-195-224-07-ref b/test/functional/python/ref/virtual_structure/POSCAR-195-224-07-ref
deleted file mode 100644
index 5bea2b77a..000000000
--- a/test/functional/python/ref/virtual_structure/POSCAR-195-224-07-ref
+++ /dev/null
@@ -1,49 +0,0 @@
-wyckoffs:
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
diff --git a/test/functional/python/ref/virtual_structure/POSCAR-198-227-40-ref b/test/functional/python/ref/virtual_structure/POSCAR-198-227-40-ref
deleted file mode 100644
index 5e6189797..000000000
--- a/test/functional/python/ref/virtual_structure/POSCAR-198-227-40-ref
+++ /dev/null
@@ -1,57 +0,0 @@
-wyckoffs:
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "a"
-- "a"
-- "a"
-- "a"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "a"
-- "a"
-- "a"
-- "a"
diff --git a/test/functional/python/ref/virtual_structure/POSCAR-198-230-conv-20-ref b/test/functional/python/ref/virtual_structure/POSCAR-198-230-conv-20-ref
deleted file mode 100644
index 2b356750d..000000000
--- a/test/functional/python/ref/virtual_structure/POSCAR-198-230-conv-20-ref
+++ /dev/null
@@ -1,209 +0,0 @@
-wyckoffs:
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
diff --git a/test/functional/python/ref/virtual_structure/POSCAR-199-230-conv-07-ref b/test/functional/python/ref/virtual_structure/POSCAR-199-230-conv-07-ref
deleted file mode 100644
index 15149844b..000000000
--- a/test/functional/python/ref/virtual_structure/POSCAR-199-230-conv-07-ref
+++ /dev/null
@@ -1,209 +0,0 @@
-wyckoffs:
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
diff --git a/test/functional/python/ref/virtual_structure/POSCAR-199-230-prim-07-ref b/test/functional/python/ref/virtual_structure/POSCAR-199-230-prim-07-ref
deleted file mode 100644
index e0f2463a6..000000000
--- a/test/functional/python/ref/virtual_structure/POSCAR-199-230-prim-07-ref
+++ /dev/null
@@ -1,105 +0,0 @@
-wyckoffs:
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
diff --git a/test/functional/python/ref/virtual_structure/POSCAR-2-221-28-ref b/test/functional/python/ref/virtual_structure/POSCAR-2-221-28-ref
deleted file mode 100644
index 708b40461..000000000
--- a/test/functional/python/ref/virtual_structure/POSCAR-2-221-28-ref
+++ /dev/null
@@ -1,49 +0,0 @@
-wyckoffs:
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
diff --git a/test/functional/python/ref/virtual_structure/POSCAR-2-222-28-ref b/test/functional/python/ref/virtual_structure/POSCAR-2-222-28-ref
deleted file mode 100644
index 708b40461..000000000
--- a/test/functional/python/ref/virtual_structure/POSCAR-2-222-28-ref
+++ /dev/null
@@ -1,49 +0,0 @@
-wyckoffs:
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
diff --git a/test/functional/python/ref/virtual_structure/POSCAR-2-223-28-ref b/test/functional/python/ref/virtual_structure/POSCAR-2-223-28-ref
deleted file mode 100644
index 708b40461..000000000
--- a/test/functional/python/ref/virtual_structure/POSCAR-2-223-28-ref
+++ /dev/null
@@ -1,49 +0,0 @@
-wyckoffs:
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
diff --git a/test/functional/python/ref/virtual_structure/POSCAR-2-224-28-ref b/test/functional/python/ref/virtual_structure/POSCAR-2-224-28-ref
deleted file mode 100644
index 708b40461..000000000
--- a/test/functional/python/ref/virtual_structure/POSCAR-2-224-28-ref
+++ /dev/null
@@ -1,49 +0,0 @@
-wyckoffs:
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
diff --git a/test/functional/python/ref/virtual_structure/POSCAR-2-227-41-ref b/test/functional/python/ref/virtual_structure/POSCAR-2-227-41-ref
deleted file mode 100644
index ec5567e74..000000000
--- a/test/functional/python/ref/virtual_structure/POSCAR-2-227-41-ref
+++ /dev/null
@@ -1,57 +0,0 @@
-wyckoffs:
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "g"
-- "g"
-- "g"
-- "g"
-- "e"
-- "e"
-- "e"
-- "e"
-- "h"
-- "h"
-- "h"
-- "h"
-- "f"
-- "f"
-- "f"
-- "f"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
diff --git a/test/functional/python/ref/virtual_structure/POSCAR-2-227-74-ref b/test/functional/python/ref/virtual_structure/POSCAR-2-227-74-ref
deleted file mode 100644
index 2ee23994c..000000000
--- a/test/functional/python/ref/virtual_structure/POSCAR-2-227-74-ref
+++ /dev/null
@@ -1,57 +0,0 @@
-wyckoffs:
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "b"
-- "b"
-- "e"
-- "e"
-- "d"
-- "d"
-- "g"
-- "g"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
diff --git a/test/functional/python/ref/virtual_structure/POSCAR-2-227-94-ref b/test/functional/python/ref/virtual_structure/POSCAR-2-227-94-ref
deleted file mode 100644
index 1e73aceaf..000000000
--- a/test/functional/python/ref/virtual_structure/POSCAR-2-227-94-ref
+++ /dev/null
@@ -1,57 +0,0 @@
-wyckoffs:
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "d"
-- "h"
-- "b"
-- "c"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
diff --git a/test/functional/python/ref/virtual_structure/POSCAR-2-230-conv-39-ref b/test/functional/python/ref/virtual_structure/POSCAR-2-230-conv-39-ref
deleted file mode 100644
index 89b9a1559..000000000
--- a/test/functional/python/ref/virtual_structure/POSCAR-2-230-conv-39-ref
+++ /dev/null
@@ -1,209 +0,0 @@
-wyckoffs:
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "a"
-- "a"
-- "f"
-- "f"
-- "e"
-- "e"
-- "g"
-- "g"
-- "c"
-- "c"
-- "d"
-- "d"
-- "h"
-- "h"
-- "b"
-- "b"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
diff --git a/test/functional/python/ref/virtual_structure/POSCAR-2-230-conv-57-ref b/test/functional/python/ref/virtual_structure/POSCAR-2-230-conv-57-ref
deleted file mode 100644
index dc3886b47..000000000
--- a/test/functional/python/ref/virtual_structure/POSCAR-2-230-conv-57-ref
+++ /dev/null
@@ -1,209 +0,0 @@
-wyckoffs:
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "d"
-- "h"
-- "b"
-- "c"
-- "g"
-- "a"
-- "e"
-- "f"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
diff --git a/test/functional/python/ref/virtual_structure/POSCAR-2-230-prim-28-ref b/test/functional/python/ref/virtual_structure/POSCAR-2-230-prim-28-ref
deleted file mode 100644
index 04735009c..000000000
--- a/test/functional/python/ref/virtual_structure/POSCAR-2-230-prim-28-ref
+++ /dev/null
@@ -1,105 +0,0 @@
-wyckoffs:
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "a"
-- "f"
-- "g"
-- "e"
-- "d"
-- "h"
-- "b"
-- "c"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
diff --git a/test/functional/python/ref/virtual_structure/POSCAR-2-bcc-28-ref b/test/functional/python/ref/virtual_structure/POSCAR-2-bcc-28-ref
deleted file mode 100644
index 04735009c..000000000
--- a/test/functional/python/ref/virtual_structure/POSCAR-2-bcc-28-ref
+++ /dev/null
@@ -1,105 +0,0 @@
-wyckoffs:
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "a"
-- "f"
-- "g"
-- "e"
-- "d"
-- "h"
-- "b"
-- "c"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
diff --git a/test/functional/python/ref/virtual_structure/POSCAR-20-227-53-ref b/test/functional/python/ref/virtual_structure/POSCAR-20-227-53-ref
deleted file mode 100644
index d0eb87ba5..000000000
--- a/test/functional/python/ref/virtual_structure/POSCAR-20-227-53-ref
+++ /dev/null
@@ -1,57 +0,0 @@
-wyckoffs:
-- "b"
-- "b"
-- "b"
-- "b"
-- "a"
-- "a"
-- "a"
-- "a"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
diff --git a/test/functional/python/ref/virtual_structure/POSCAR-20-227-90-ref b/test/functional/python/ref/virtual_structure/POSCAR-20-227-90-ref
deleted file mode 100644
index a935c2a6f..000000000
--- a/test/functional/python/ref/virtual_structure/POSCAR-20-227-90-ref
+++ /dev/null
@@ -1,57 +0,0 @@
-wyckoffs:
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "a"
-- "a"
-- "a"
-- "a"
-- "b"
-- "b"
-- "c"
-- "c"
-- "c"
-- "c"
-- "b"
-- "b"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
diff --git a/test/functional/python/ref/virtual_structure/POSCAR-20-230-conv-53-ref b/test/functional/python/ref/virtual_structure/POSCAR-20-230-conv-53-ref
deleted file mode 100644
index 06b995ba4..000000000
--- a/test/functional/python/ref/virtual_structure/POSCAR-20-230-conv-53-ref
+++ /dev/null
@@ -1,209 +0,0 @@
-wyckoffs:
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "a"
-- "a"
-- "b"
-- "b"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "a"
-- "a"
-- "b"
-- "b"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "a"
-- "a"
-- "b"
-- "b"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "b"
-- "b"
-- "a"
-- "a"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
diff --git a/test/functional/python/ref/virtual_structure/POSCAR-200-223-02-ref b/test/functional/python/ref/virtual_structure/POSCAR-200-223-02-ref
deleted file mode 100644
index 0df5cd1c9..000000000
--- a/test/functional/python/ref/virtual_structure/POSCAR-200-223-02-ref
+++ /dev/null
@@ -1,49 +0,0 @@
-wyckoffs:
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
diff --git a/test/functional/python/ref/virtual_structure/POSCAR-201-224-02-ref b/test/functional/python/ref/virtual_structure/POSCAR-201-224-02-ref
deleted file mode 100644
index 4110adf57..000000000
--- a/test/functional/python/ref/virtual_structure/POSCAR-201-224-02-ref
+++ /dev/null
@@ -1,49 +0,0 @@
-wyckoffs:
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
diff --git a/test/functional/python/ref/virtual_structure/POSCAR-205-230-conv-08-ref b/test/functional/python/ref/virtual_structure/POSCAR-205-230-conv-08-ref
deleted file mode 100644
index 6a59db122..000000000
--- a/test/functional/python/ref/virtual_structure/POSCAR-205-230-conv-08-ref
+++ /dev/null
@@ -1,209 +0,0 @@
-wyckoffs:
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "b"
-- "b"
-- "b"
-- "b"
-- "a"
-- "a"
-- "a"
-- "a"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
diff --git a/test/functional/python/ref/virtual_structure/POSCAR-206-230-conv-02-ref b/test/functional/python/ref/virtual_structure/POSCAR-206-230-conv-02-ref
deleted file mode 100644
index f5513c212..000000000
--- a/test/functional/python/ref/virtual_structure/POSCAR-206-230-conv-02-ref
+++ /dev/null
@@ -1,209 +0,0 @@
-wyckoffs:
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
diff --git a/test/functional/python/ref/virtual_structure/POSCAR-206-230-prim-02-ref b/test/functional/python/ref/virtual_structure/POSCAR-206-230-prim-02-ref
deleted file mode 100644
index 86d599e80..000000000
--- a/test/functional/python/ref/virtual_structure/POSCAR-206-230-prim-02-ref
+++ /dev/null
@@ -1,105 +0,0 @@
-wyckoffs:
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "a"
-- "a"
-- "a"
-- "a"
-- "b"
-- "b"
-- "b"
-- "b"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
diff --git a/test/functional/python/ref/virtual_structure/POSCAR-207-221-04-ref b/test/functional/python/ref/virtual_structure/POSCAR-207-221-04-ref
deleted file mode 100644
index 3459353c5..000000000
--- a/test/functional/python/ref/virtual_structure/POSCAR-207-221-04-ref
+++ /dev/null
@@ -1,49 +0,0 @@
-wyckoffs:
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
diff --git a/test/functional/python/ref/virtual_structure/POSCAR-207-222-04-ref b/test/functional/python/ref/virtual_structure/POSCAR-207-222-04-ref
deleted file mode 100644
index 3459353c5..000000000
--- a/test/functional/python/ref/virtual_structure/POSCAR-207-222-04-ref
+++ /dev/null
@@ -1,49 +0,0 @@
-wyckoffs:
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
diff --git a/test/functional/python/ref/virtual_structure/POSCAR-21-221-23-ref b/test/functional/python/ref/virtual_structure/POSCAR-21-221-23-ref
deleted file mode 100644
index 0df5cd1c9..000000000
--- a/test/functional/python/ref/virtual_structure/POSCAR-21-221-23-ref
+++ /dev/null
@@ -1,49 +0,0 @@
-wyckoffs:
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
diff --git a/test/functional/python/ref/virtual_structure/POSCAR-21-222-23-ref b/test/functional/python/ref/virtual_structure/POSCAR-21-222-23-ref
deleted file mode 100644
index 0df5cd1c9..000000000
--- a/test/functional/python/ref/virtual_structure/POSCAR-21-222-23-ref
+++ /dev/null
@@ -1,49 +0,0 @@
-wyckoffs:
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
diff --git a/test/functional/python/ref/virtual_structure/POSCAR-21-223-23-ref b/test/functional/python/ref/virtual_structure/POSCAR-21-223-23-ref
deleted file mode 100644
index 0df5cd1c9..000000000
--- a/test/functional/python/ref/virtual_structure/POSCAR-21-223-23-ref
+++ /dev/null
@@ -1,49 +0,0 @@
-wyckoffs:
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
diff --git a/test/functional/python/ref/virtual_structure/POSCAR-21-224-23-ref b/test/functional/python/ref/virtual_structure/POSCAR-21-224-23-ref
deleted file mode 100644
index 0df5cd1c9..000000000
--- a/test/functional/python/ref/virtual_structure/POSCAR-21-224-23-ref
+++ /dev/null
@@ -1,49 +0,0 @@
-wyckoffs:
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
diff --git a/test/functional/python/ref/virtual_structure/POSCAR-21-230-conv-49-ref b/test/functional/python/ref/virtual_structure/POSCAR-21-230-conv-49-ref
deleted file mode 100644
index 77d2da278..000000000
--- a/test/functional/python/ref/virtual_structure/POSCAR-21-230-conv-49-ref
+++ /dev/null
@@ -1,209 +0,0 @@
-wyckoffs:
-- "l"
-- "l"
-- "l"
-- "l"
-- "j"
-- "j"
-- "k"
-- "k"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "k"
-- "k"
-- "i"
-- "i"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "e"
-- "e"
-- "l"
-- "l"
-- "l"
-- "l"
-- "f"
-- "f"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "h"
-- "h"
-- "g"
-- "g"
-- "l"
-- "l"
-- "l"
-- "l"
-- "b"
-- "k"
-- "k"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "k"
-- "k"
-- "c"
-- "l"
-- "l"
-- "l"
-- "l"
-- "d"
-- "a"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
diff --git a/test/functional/python/ref/virtual_structure/POSCAR-212-227-19-ref b/test/functional/python/ref/virtual_structure/POSCAR-212-227-19-ref
deleted file mode 100644
index f9896a6fe..000000000
--- a/test/functional/python/ref/virtual_structure/POSCAR-212-227-19-ref
+++ /dev/null
@@ -1,57 +0,0 @@
-wyckoffs:
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "b"
-- "b"
-- "b"
-- "b"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
diff --git a/test/functional/python/ref/virtual_structure/POSCAR-213-230-conv-09-ref b/test/functional/python/ref/virtual_structure/POSCAR-213-230-conv-09-ref
deleted file mode 100644
index 659785df4..000000000
--- a/test/functional/python/ref/virtual_structure/POSCAR-213-230-conv-09-ref
+++ /dev/null
@@ -1,209 +0,0 @@
-wyckoffs:
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
diff --git a/test/functional/python/ref/virtual_structure/POSCAR-214-230-conv-04-ref b/test/functional/python/ref/virtual_structure/POSCAR-214-230-conv-04-ref
deleted file mode 100644
index 4139e4559..000000000
--- a/test/functional/python/ref/virtual_structure/POSCAR-214-230-conv-04-ref
+++ /dev/null
@@ -1,209 +0,0 @@
-wyckoffs:
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
diff --git a/test/functional/python/ref/virtual_structure/POSCAR-214-230-prim-04-ref b/test/functional/python/ref/virtual_structure/POSCAR-214-230-prim-04-ref
deleted file mode 100644
index bfb89e93d..000000000
--- a/test/functional/python/ref/virtual_structure/POSCAR-214-230-prim-04-ref
+++ /dev/null
@@ -1,105 +0,0 @@
-wyckoffs:
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
diff --git a/test/functional/python/ref/virtual_structure/POSCAR-215-221-03-ref b/test/functional/python/ref/virtual_structure/POSCAR-215-221-03-ref
deleted file mode 100644
index 5bea2b77a..000000000
--- a/test/functional/python/ref/virtual_structure/POSCAR-215-221-03-ref
+++ /dev/null
@@ -1,49 +0,0 @@
-wyckoffs:
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
diff --git a/test/functional/python/ref/virtual_structure/POSCAR-215-224-03-ref b/test/functional/python/ref/virtual_structure/POSCAR-215-224-03-ref
deleted file mode 100644
index 5bea2b77a..000000000
--- a/test/functional/python/ref/virtual_structure/POSCAR-215-224-03-ref
+++ /dev/null
@@ -1,49 +0,0 @@
-wyckoffs:
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
diff --git a/test/functional/python/ref/virtual_structure/POSCAR-215-227-18-ref b/test/functional/python/ref/virtual_structure/POSCAR-215-227-18-ref
deleted file mode 100644
index 32bfa5353..000000000
--- a/test/functional/python/ref/virtual_structure/POSCAR-215-227-18-ref
+++ /dev/null
@@ -1,57 +0,0 @@
-wyckoffs:
-- "a"
-- "c"
-- "c"
-- "c"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "e"
-- "e"
-- "e"
-- "e"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "e"
-- "e"
-- "e"
-- "e"
diff --git a/test/functional/python/ref/virtual_structure/POSCAR-216-227-03-ref b/test/functional/python/ref/virtual_structure/POSCAR-216-227-03-ref
deleted file mode 100644
index 86fb66fad..000000000
--- a/test/functional/python/ref/virtual_structure/POSCAR-216-227-03-ref
+++ /dev/null
@@ -1,57 +0,0 @@
-wyckoffs:
-- "a"
-- "a"
-- "a"
-- "a"
-- "c"
-- "c"
-- "c"
-- "c"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
diff --git a/test/functional/python/ref/virtual_structure/POSCAR-218-222-03-ref b/test/functional/python/ref/virtual_structure/POSCAR-218-222-03-ref
deleted file mode 100644
index 708b40461..000000000
--- a/test/functional/python/ref/virtual_structure/POSCAR-218-222-03-ref
+++ /dev/null
@@ -1,49 +0,0 @@
-wyckoffs:
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
diff --git a/test/functional/python/ref/virtual_structure/POSCAR-218-223-03-ref b/test/functional/python/ref/virtual_structure/POSCAR-218-223-03-ref
deleted file mode 100644
index 708b40461..000000000
--- a/test/functional/python/ref/virtual_structure/POSCAR-218-223-03-ref
+++ /dev/null
@@ -1,49 +0,0 @@
-wyckoffs:
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
diff --git a/test/functional/python/ref/virtual_structure/POSCAR-22-230-conv-26-ref b/test/functional/python/ref/virtual_structure/POSCAR-22-230-conv-26-ref
deleted file mode 100644
index 6f6ecc1f0..000000000
--- a/test/functional/python/ref/virtual_structure/POSCAR-22-230-conv-26-ref
+++ /dev/null
@@ -1,209 +0,0 @@
-wyckoffs:
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "j"
-- "j"
-- "j"
-- "j"
-- "e"
-- "e"
-- "e"
-- "e"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "i"
-- "i"
-- "i"
-- "i"
-- "g"
-- "g"
-- "g"
-- "g"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "f"
-- "f"
-- "f"
-- "f"
-- "h"
-- "h"
-- "h"
-- "h"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "d"
-- "d"
-- "b"
-- "b"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "a"
-- "a"
-- "c"
-- "c"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
diff --git a/test/functional/python/ref/virtual_structure/POSCAR-22-230-prim-23-ref b/test/functional/python/ref/virtual_structure/POSCAR-22-230-prim-23-ref
deleted file mode 100644
index c0afb8b5f..000000000
--- a/test/functional/python/ref/virtual_structure/POSCAR-22-230-prim-23-ref
+++ /dev/null
@@ -1,105 +0,0 @@
-wyckoffs:
-- "e"
-- "e"
-- "j"
-- "j"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "g"
-- "g"
-- "i"
-- "i"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "h"
-- "h"
-- "f"
-- "f"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "a"
-- "c"
-- "k"
-- "k"
-- "k"
-- "k"
-- "d"
-- "b"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
diff --git a/test/functional/python/ref/virtual_structure/POSCAR-220-230-conv-03-ref b/test/functional/python/ref/virtual_structure/POSCAR-220-230-conv-03-ref
deleted file mode 100644
index 665eb1465..000000000
--- a/test/functional/python/ref/virtual_structure/POSCAR-220-230-conv-03-ref
+++ /dev/null
@@ -1,209 +0,0 @@
-wyckoffs:
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
diff --git a/test/functional/python/ref/virtual_structure/POSCAR-220-230-prim-03-ref b/test/functional/python/ref/virtual_structure/POSCAR-220-230-prim-03-ref
deleted file mode 100644
index 7d4e85fb7..000000000
--- a/test/functional/python/ref/virtual_structure/POSCAR-220-230-prim-03-ref
+++ /dev/null
@@ -1,105 +0,0 @@
-wyckoffs:
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
diff --git a/test/functional/python/ref/virtual_structure/POSCAR-221-221-01-ref b/test/functional/python/ref/virtual_structure/POSCAR-221-221-01-ref
deleted file mode 100644
index d47ae13e9..000000000
--- a/test/functional/python/ref/virtual_structure/POSCAR-221-221-01-ref
+++ /dev/null
@@ -1,49 +0,0 @@
-wyckoffs:
-- "n"
-- "n"
-- "n"
-- "n"
-- "n"
-- "n"
-- "n"
-- "n"
-- "n"
-- "n"
-- "n"
-- "n"
-- "n"
-- "n"
-- "n"
-- "n"
-- "n"
-- "n"
-- "n"
-- "n"
-- "n"
-- "n"
-- "n"
-- "n"
-- "n"
-- "n"
-- "n"
-- "n"
-- "n"
-- "n"
-- "n"
-- "n"
-- "n"
-- "n"
-- "n"
-- "n"
-- "n"
-- "n"
-- "n"
-- "n"
-- "n"
-- "n"
-- "n"
-- "n"
-- "n"
-- "n"
-- "n"
-- "n"
diff --git a/test/functional/python/ref/virtual_structure/POSCAR-222-222-01-ref b/test/functional/python/ref/virtual_structure/POSCAR-222-222-01-ref
deleted file mode 100644
index 708b40461..000000000
--- a/test/functional/python/ref/virtual_structure/POSCAR-222-222-01-ref
+++ /dev/null
@@ -1,49 +0,0 @@
-wyckoffs:
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
diff --git a/test/functional/python/ref/virtual_structure/POSCAR-223-223-01-ref b/test/functional/python/ref/virtual_structure/POSCAR-223-223-01-ref
deleted file mode 100644
index 0df5cd1c9..000000000
--- a/test/functional/python/ref/virtual_structure/POSCAR-223-223-01-ref
+++ /dev/null
@@ -1,49 +0,0 @@
-wyckoffs:
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
diff --git a/test/functional/python/ref/virtual_structure/POSCAR-224-224-01-ref b/test/functional/python/ref/virtual_structure/POSCAR-224-224-01-ref
deleted file mode 100644
index 0df5cd1c9..000000000
--- a/test/functional/python/ref/virtual_structure/POSCAR-224-224-01-ref
+++ /dev/null
@@ -1,49 +0,0 @@
-wyckoffs:
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
diff --git a/test/functional/python/ref/virtual_structure/POSCAR-227-227-01-ref b/test/functional/python/ref/virtual_structure/POSCAR-227-227-01-ref
deleted file mode 100644
index b7964289c..000000000
--- a/test/functional/python/ref/virtual_structure/POSCAR-227-227-01-ref
+++ /dev/null
@@ -1,57 +0,0 @@
-wyckoffs:
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
diff --git a/test/functional/python/ref/virtual_structure/POSCAR-230-230-conv-01-ref b/test/functional/python/ref/virtual_structure/POSCAR-230-230-conv-01-ref
deleted file mode 100644
index bfb86b892..000000000
--- a/test/functional/python/ref/virtual_structure/POSCAR-230-230-conv-01-ref
+++ /dev/null
@@ -1,209 +0,0 @@
-wyckoffs:
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
diff --git a/test/functional/python/ref/virtual_structure/POSCAR-230-230-conv-62-ref b/test/functional/python/ref/virtual_structure/POSCAR-230-230-conv-62-ref
deleted file mode 100644
index bfb86b892..000000000
--- a/test/functional/python/ref/virtual_structure/POSCAR-230-230-conv-62-ref
+++ /dev/null
@@ -1,209 +0,0 @@
-wyckoffs:
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
diff --git a/test/functional/python/ref/virtual_structure/POSCAR-230-230-prim-01-ref b/test/functional/python/ref/virtual_structure/POSCAR-230-230-prim-01-ref
deleted file mode 100644
index 53b60e0a2..000000000
--- a/test/functional/python/ref/virtual_structure/POSCAR-230-230-prim-01-ref
+++ /dev/null
@@ -1,105 +0,0 @@
-wyckoffs:
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
diff --git a/test/functional/python/ref/virtual_structure/POSCAR-24-230-conv-23-ref b/test/functional/python/ref/virtual_structure/POSCAR-24-230-conv-23-ref
deleted file mode 100644
index 365a2218c..000000000
--- a/test/functional/python/ref/virtual_structure/POSCAR-24-230-conv-23-ref
+++ /dev/null
@@ -1,209 +0,0 @@
-wyckoffs:
-- "a"
-- "a"
-- "a"
-- "a"
-- "b"
-- "b"
-- "b"
-- "b"
-- "c"
-- "c"
-- "c"
-- "c"
-- "b"
-- "b"
-- "b"
-- "b"
-- "a"
-- "a"
-- "a"
-- "a"
-- "c"
-- "c"
-- "c"
-- "c"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "a"
-- "a"
-- "a"
-- "a"
-- "b"
-- "b"
-- "b"
-- "b"
-- "c"
-- "c"
-- "c"
-- "c"
-- "a"
-- "a"
-- "a"
-- "a"
-- "b"
-- "b"
-- "b"
-- "b"
-- "c"
-- "c"
-- "c"
-- "c"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
diff --git a/test/functional/python/ref/virtual_structure/POSCAR-24-230-prim-20-ref b/test/functional/python/ref/virtual_structure/POSCAR-24-230-prim-20-ref
deleted file mode 100644
index ce29b4ce0..000000000
--- a/test/functional/python/ref/virtual_structure/POSCAR-24-230-prim-20-ref
+++ /dev/null
@@ -1,105 +0,0 @@
-wyckoffs:
-- "a"
-- "a"
-- "b"
-- "b"
-- "c"
-- "c"
-- "b"
-- "b"
-- "a"
-- "a"
-- "c"
-- "c"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "a"
-- "a"
-- "b"
-- "b"
-- "c"
-- "c"
-- "a"
-- "a"
-- "b"
-- "b"
-- "c"
-- "c"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
diff --git a/test/functional/python/ref/virtual_structure/POSCAR-25-221-21-ref b/test/functional/python/ref/virtual_structure/POSCAR-25-221-21-ref
deleted file mode 100644
index 708b40461..000000000
--- a/test/functional/python/ref/virtual_structure/POSCAR-25-221-21-ref
+++ /dev/null
@@ -1,49 +0,0 @@
-wyckoffs:
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
diff --git a/test/functional/python/ref/virtual_structure/POSCAR-25-223-21-ref b/test/functional/python/ref/virtual_structure/POSCAR-25-223-21-ref
deleted file mode 100644
index 708b40461..000000000
--- a/test/functional/python/ref/virtual_structure/POSCAR-25-223-21-ref
+++ /dev/null
@@ -1,49 +0,0 @@
-wyckoffs:
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
diff --git a/test/functional/python/ref/virtual_structure/POSCAR-25-227-54-ref b/test/functional/python/ref/virtual_structure/POSCAR-25-227-54-ref
deleted file mode 100644
index 993580bbd..000000000
--- a/test/functional/python/ref/virtual_structure/POSCAR-25-227-54-ref
+++ /dev/null
@@ -1,57 +0,0 @@
-wyckoffs:
-- "a"
-- "a"
-- "d"
-- "d"
-- "b"
-- "b"
-- "c"
-- "c"
-- "e"
-- "e"
-- "e"
-- "e"
-- "f"
-- "f"
-- "f"
-- "f"
-- "g"
-- "g"
-- "g"
-- "g"
-- "h"
-- "h"
-- "h"
-- "h"
-- "e"
-- "e"
-- "e"
-- "e"
-- "f"
-- "f"
-- "f"
-- "f"
-- "g"
-- "g"
-- "g"
-- "g"
-- "h"
-- "h"
-- "h"
-- "h"
-- "g"
-- "g"
-- "g"
-- "g"
-- "h"
-- "h"
-- "h"
-- "h"
-- "e"
-- "e"
-- "e"
-- "e"
-- "f"
-- "f"
-- "f"
-- "f"
diff --git a/test/functional/python/ref/virtual_structure/POSCAR-26-227-64-ref b/test/functional/python/ref/virtual_structure/POSCAR-26-227-64-ref
deleted file mode 100644
index bab84eb30..000000000
--- a/test/functional/python/ref/virtual_structure/POSCAR-26-227-64-ref
+++ /dev/null
@@ -1,57 +0,0 @@
-wyckoffs:
-- "a"
-- "a"
-- "a"
-- "a"
-- "b"
-- "b"
-- "b"
-- "b"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "a"
-- "a"
-- "a"
-- "a"
-- "b"
-- "b"
-- "b"
-- "b"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "a"
-- "a"
-- "a"
-- "a"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "a"
-- "a"
-- "a"
-- "a"
diff --git a/test/functional/python/ref/virtual_structure/POSCAR-27-230-conv-48-ref b/test/functional/python/ref/virtual_structure/POSCAR-27-230-conv-48-ref
deleted file mode 100644
index 1bf8bb403..000000000
--- a/test/functional/python/ref/virtual_structure/POSCAR-27-230-conv-48-ref
+++ /dev/null
@@ -1,209 +0,0 @@
-wyckoffs:
-- "e"
-- "e"
-- "e"
-- "e"
-- "a"
-- "a"
-- "b"
-- "b"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "d"
-- "d"
-- "e"
-- "e"
-- "e"
-- "e"
-- "c"
-- "c"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "a"
-- "a"
-- "b"
-- "b"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "d"
-- "d"
-- "c"
-- "c"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
diff --git a/test/functional/python/ref/virtual_structure/POSCAR-28-227-62-ref b/test/functional/python/ref/virtual_structure/POSCAR-28-227-62-ref
deleted file mode 100644
index 303771e53..000000000
--- a/test/functional/python/ref/virtual_structure/POSCAR-28-227-62-ref
+++ /dev/null
@@ -1,57 +0,0 @@
-wyckoffs:
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "a"
-- "a"
-- "a"
-- "a"
-- "b"
-- "b"
-- "b"
-- "b"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
diff --git a/test/functional/python/ref/virtual_structure/POSCAR-29-230-conv-52-ref b/test/functional/python/ref/virtual_structure/POSCAR-29-230-conv-52-ref
deleted file mode 100644
index 7e41a49a6..000000000
--- a/test/functional/python/ref/virtual_structure/POSCAR-29-230-conv-52-ref
+++ /dev/null
@@ -1,209 +0,0 @@
-wyckoffs:
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
diff --git a/test/functional/python/ref/virtual_structure/POSCAR-3-223-29-ref b/test/functional/python/ref/virtual_structure/POSCAR-3-223-29-ref
deleted file mode 100644
index 29a936581..000000000
--- a/test/functional/python/ref/virtual_structure/POSCAR-3-223-29-ref
+++ /dev/null
@@ -1,49 +0,0 @@
-wyckoffs:
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
diff --git a/test/functional/python/ref/virtual_structure/POSCAR-3-224-29-ref b/test/functional/python/ref/virtual_structure/POSCAR-3-224-29-ref
deleted file mode 100644
index 29a936581..000000000
--- a/test/functional/python/ref/virtual_structure/POSCAR-3-224-29-ref
+++ /dev/null
@@ -1,49 +0,0 @@
-wyckoffs:
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
diff --git a/test/functional/python/ref/virtual_structure/POSCAR-3-227-82-ref b/test/functional/python/ref/virtual_structure/POSCAR-3-227-82-ref
deleted file mode 100644
index 1b06e9ffd..000000000
--- a/test/functional/python/ref/virtual_structure/POSCAR-3-227-82-ref
+++ /dev/null
@@ -1,57 +0,0 @@
-wyckoffs:
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "a"
-- "a"
-- "d"
-- "d"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "c"
-- "c"
-- "b"
-- "b"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
diff --git a/test/functional/python/ref/virtual_structure/POSCAR-3-227-95-ref b/test/functional/python/ref/virtual_structure/POSCAR-3-227-95-ref
deleted file mode 100644
index 5b1524c29..000000000
--- a/test/functional/python/ref/virtual_structure/POSCAR-3-227-95-ref
+++ /dev/null
@@ -1,57 +0,0 @@
-wyckoffs:
-- "a"
-- "b"
-- "d"
-- "c"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
diff --git a/test/functional/python/ref/virtual_structure/POSCAR-3-230-conv-58-ref b/test/functional/python/ref/virtual_structure/POSCAR-3-230-conv-58-ref
deleted file mode 100644
index 96802f042..000000000
--- a/test/functional/python/ref/virtual_structure/POSCAR-3-230-conv-58-ref
+++ /dev/null
@@ -1,209 +0,0 @@
-wyckoffs:
-- "e"
-- "e"
-- "a"
-- "c"
-- "e"
-- "e"
-- "e"
-- "e"
-- "c"
-- "d"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "d"
-- "b"
-- "b"
-- "a"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "a"
-- "c"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "c"
-- "a"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "d"
-- "b"
-- "e"
-- "e"
-- "b"
-- "d"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
diff --git a/test/functional/python/ref/virtual_structure/POSCAR-30-227-65-ref b/test/functional/python/ref/virtual_structure/POSCAR-30-227-65-ref
deleted file mode 100644
index fcca8ba33..000000000
--- a/test/functional/python/ref/virtual_structure/POSCAR-30-227-65-ref
+++ /dev/null
@@ -1,57 +0,0 @@
-wyckoffs:
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "b"
-- "b"
-- "b"
-- "b"
-- "a"
-- "a"
-- "a"
-- "a"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
diff --git a/test/functional/python/ref/virtual_structure/POSCAR-31-227-58-ref b/test/functional/python/ref/virtual_structure/POSCAR-31-227-58-ref
deleted file mode 100644
index b63521d43..000000000
--- a/test/functional/python/ref/virtual_structure/POSCAR-31-227-58-ref
+++ /dev/null
@@ -1,57 +0,0 @@
-wyckoffs:
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
diff --git a/test/functional/python/ref/virtual_structure/POSCAR-32-230-conv-47-ref b/test/functional/python/ref/virtual_structure/POSCAR-32-230-conv-47-ref
deleted file mode 100644
index fb739f125..000000000
--- a/test/functional/python/ref/virtual_structure/POSCAR-32-230-conv-47-ref
+++ /dev/null
@@ -1,209 +0,0 @@
-wyckoffs:
-- "c"
-- "c"
-- "c"
-- "c"
-- "a"
-- "a"
-- "b"
-- "b"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "b"
-- "b"
-- "c"
-- "c"
-- "c"
-- "c"
-- "a"
-- "a"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "a"
-- "a"
-- "b"
-- "b"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "b"
-- "b"
-- "a"
-- "a"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
diff --git a/test/functional/python/ref/virtual_structure/POSCAR-33-227-63-ref b/test/functional/python/ref/virtual_structure/POSCAR-33-227-63-ref
deleted file mode 100644
index aececde24..000000000
--- a/test/functional/python/ref/virtual_structure/POSCAR-33-227-63-ref
+++ /dev/null
@@ -1,57 +0,0 @@
-wyckoffs:
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
diff --git a/test/functional/python/ref/virtual_structure/POSCAR-34-222-21-ref b/test/functional/python/ref/virtual_structure/POSCAR-34-222-21-ref
deleted file mode 100644
index edcd08e4b..000000000
--- a/test/functional/python/ref/virtual_structure/POSCAR-34-222-21-ref
+++ /dev/null
@@ -1,49 +0,0 @@
-wyckoffs:
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
diff --git a/test/functional/python/ref/virtual_structure/POSCAR-34-224-21-ref b/test/functional/python/ref/virtual_structure/POSCAR-34-224-21-ref
deleted file mode 100644
index edcd08e4b..000000000
--- a/test/functional/python/ref/virtual_structure/POSCAR-34-224-21-ref
+++ /dev/null
@@ -1,49 +0,0 @@
-wyckoffs:
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
diff --git a/test/functional/python/ref/virtual_structure/POSCAR-35-221-22-ref b/test/functional/python/ref/virtual_structure/POSCAR-35-221-22-ref
deleted file mode 100644
index 45d370069..000000000
--- a/test/functional/python/ref/virtual_structure/POSCAR-35-221-22-ref
+++ /dev/null
@@ -1,49 +0,0 @@
-wyckoffs:
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
diff --git a/test/functional/python/ref/virtual_structure/POSCAR-35-224-22-ref b/test/functional/python/ref/virtual_structure/POSCAR-35-224-22-ref
deleted file mode 100644
index 45d370069..000000000
--- a/test/functional/python/ref/virtual_structure/POSCAR-35-224-22-ref
+++ /dev/null
@@ -1,49 +0,0 @@
-wyckoffs:
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
diff --git a/test/functional/python/ref/virtual_structure/POSCAR-35-227-87-ref b/test/functional/python/ref/virtual_structure/POSCAR-35-227-87-ref
deleted file mode 100644
index 7964e61fb..000000000
--- a/test/functional/python/ref/virtual_structure/POSCAR-35-227-87-ref
+++ /dev/null
@@ -1,57 +0,0 @@
-wyckoffs:
-- "a"
-- "c"
-- "c"
-- "b"
-- "e"
-- "e"
-- "d"
-- "d"
-- "e"
-- "e"
-- "f"
-- "f"
-- "f"
-- "f"
-- "e"
-- "e"
-- "f"
-- "f"
-- "f"
-- "f"
-- "d"
-- "d"
-- "d"
-- "d"
-- "e"
-- "e"
-- "f"
-- "f"
-- "f"
-- "f"
-- "e"
-- "e"
-- "f"
-- "f"
-- "f"
-- "f"
-- "d"
-- "d"
-- "d"
-- "d"
-- "f"
-- "f"
-- "f"
-- "f"
-- "d"
-- "d"
-- "d"
-- "d"
-- "e"
-- "e"
-- "f"
-- "f"
-- "f"
-- "f"
-- "e"
-- "e"
diff --git a/test/functional/python/ref/virtual_structure/POSCAR-37-222-22-ref b/test/functional/python/ref/virtual_structure/POSCAR-37-222-22-ref
deleted file mode 100644
index 1a3ae186e..000000000
--- a/test/functional/python/ref/virtual_structure/POSCAR-37-222-22-ref
+++ /dev/null
@@ -1,49 +0,0 @@
-wyckoffs:
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
diff --git a/test/functional/python/ref/virtual_structure/POSCAR-37-223-22-ref b/test/functional/python/ref/virtual_structure/POSCAR-37-223-22-ref
deleted file mode 100644
index 1a3ae186e..000000000
--- a/test/functional/python/ref/virtual_structure/POSCAR-37-223-22-ref
+++ /dev/null
@@ -1,49 +0,0 @@
-wyckoffs:
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
diff --git a/test/functional/python/ref/virtual_structure/POSCAR-38-221-26-ref b/test/functional/python/ref/virtual_structure/POSCAR-38-221-26-ref
deleted file mode 100644
index 45d370069..000000000
--- a/test/functional/python/ref/virtual_structure/POSCAR-38-221-26-ref
+++ /dev/null
@@ -1,49 +0,0 @@
-wyckoffs:
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
diff --git a/test/functional/python/ref/virtual_structure/POSCAR-39-224-26-ref b/test/functional/python/ref/virtual_structure/POSCAR-39-224-26-ref
deleted file mode 100644
index 1a3ae186e..000000000
--- a/test/functional/python/ref/virtual_structure/POSCAR-39-224-26-ref
+++ /dev/null
@@ -1,49 +0,0 @@
-wyckoffs:
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
diff --git a/test/functional/python/ref/virtual_structure/POSCAR-4-227-77-ref b/test/functional/python/ref/virtual_structure/POSCAR-4-227-77-ref
deleted file mode 100644
index aececde24..000000000
--- a/test/functional/python/ref/virtual_structure/POSCAR-4-227-77-ref
+++ /dev/null
@@ -1,57 +0,0 @@
-wyckoffs:
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
diff --git a/test/functional/python/ref/virtual_structure/POSCAR-4-227-81-ref b/test/functional/python/ref/virtual_structure/POSCAR-4-227-81-ref
deleted file mode 100644
index aececde24..000000000
--- a/test/functional/python/ref/virtual_structure/POSCAR-4-227-81-ref
+++ /dev/null
@@ -1,57 +0,0 @@
-wyckoffs:
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
diff --git a/test/functional/python/ref/virtual_structure/POSCAR-4-227-96-ref b/test/functional/python/ref/virtual_structure/POSCAR-4-227-96-ref
deleted file mode 100644
index aececde24..000000000
--- a/test/functional/python/ref/virtual_structure/POSCAR-4-227-96-ref
+++ /dev/null
@@ -1,57 +0,0 @@
-wyckoffs:
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
diff --git a/test/functional/python/ref/virtual_structure/POSCAR-4-230-conv-59-ref b/test/functional/python/ref/virtual_structure/POSCAR-4-230-conv-59-ref
deleted file mode 100644
index 7e41a49a6..000000000
--- a/test/functional/python/ref/virtual_structure/POSCAR-4-230-conv-59-ref
+++ /dev/null
@@ -1,209 +0,0 @@
-wyckoffs:
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
diff --git a/test/functional/python/ref/virtual_structure/POSCAR-40-223-26-ref b/test/functional/python/ref/virtual_structure/POSCAR-40-223-26-ref
deleted file mode 100644
index edcd08e4b..000000000
--- a/test/functional/python/ref/virtual_structure/POSCAR-40-223-26-ref
+++ /dev/null
@@ -1,49 +0,0 @@
-wyckoffs:
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
diff --git a/test/functional/python/ref/virtual_structure/POSCAR-41-222-26-ref b/test/functional/python/ref/virtual_structure/POSCAR-41-222-26-ref
deleted file mode 100644
index 3736f0690..000000000
--- a/test/functional/python/ref/virtual_structure/POSCAR-41-222-26-ref
+++ /dev/null
@@ -1,49 +0,0 @@
-wyckoffs:
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
diff --git a/test/functional/python/ref/virtual_structure/POSCAR-43-230-conv-25-ref b/test/functional/python/ref/virtual_structure/POSCAR-43-230-conv-25-ref
deleted file mode 100644
index 163984919..000000000
--- a/test/functional/python/ref/virtual_structure/POSCAR-43-230-conv-25-ref
+++ /dev/null
@@ -1,209 +0,0 @@
-wyckoffs:
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
diff --git a/test/functional/python/ref/virtual_structure/POSCAR-43-230-conv-29-ref b/test/functional/python/ref/virtual_structure/POSCAR-43-230-conv-29-ref
deleted file mode 100644
index ec58f2151..000000000
--- a/test/functional/python/ref/virtual_structure/POSCAR-43-230-conv-29-ref
+++ /dev/null
@@ -1,209 +0,0 @@
-wyckoffs:
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
diff --git a/test/functional/python/ref/virtual_structure/POSCAR-43-230-prim-22-ref b/test/functional/python/ref/virtual_structure/POSCAR-43-230-prim-22-ref
deleted file mode 100644
index 9c57fa9b0..000000000
--- a/test/functional/python/ref/virtual_structure/POSCAR-43-230-prim-22-ref
+++ /dev/null
@@ -1,105 +0,0 @@
-wyckoffs:
-- "a"
-- "a"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "a"
-- "a"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "a"
-- "a"
-- "a"
-- "a"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
diff --git a/test/functional/python/ref/virtual_structure/POSCAR-43-230-prim-26-ref b/test/functional/python/ref/virtual_structure/POSCAR-43-230-prim-26-ref
deleted file mode 100644
index 7d9a934f8..000000000
--- a/test/functional/python/ref/virtual_structure/POSCAR-43-230-prim-26-ref
+++ /dev/null
@@ -1,105 +0,0 @@
-wyckoffs:
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "a"
-- "a"
-- "b"
-- "b"
-- "b"
-- "b"
-- "a"
-- "a"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "a"
-- "a"
-- "a"
-- "a"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
diff --git a/test/functional/python/ref/virtual_structure/POSCAR-43-bcc-22-ref b/test/functional/python/ref/virtual_structure/POSCAR-43-bcc-22-ref
deleted file mode 100644
index 9c57fa9b0..000000000
--- a/test/functional/python/ref/virtual_structure/POSCAR-43-bcc-22-ref
+++ /dev/null
@@ -1,105 +0,0 @@
-wyckoffs:
-- "a"
-- "a"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "a"
-- "a"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "a"
-- "a"
-- "a"
-- "a"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
diff --git a/test/functional/python/ref/virtual_structure/POSCAR-43-bcc-26-ref b/test/functional/python/ref/virtual_structure/POSCAR-43-bcc-26-ref
deleted file mode 100644
index 7d9a934f8..000000000
--- a/test/functional/python/ref/virtual_structure/POSCAR-43-bcc-26-ref
+++ /dev/null
@@ -1,105 +0,0 @@
-wyckoffs:
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "a"
-- "a"
-- "b"
-- "b"
-- "b"
-- "b"
-- "a"
-- "a"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "a"
-- "a"
-- "a"
-- "a"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
diff --git a/test/functional/python/ref/virtual_structure/POSCAR-44-227-24-ref b/test/functional/python/ref/virtual_structure/POSCAR-44-227-24-ref
deleted file mode 100644
index 4811273a0..000000000
--- a/test/functional/python/ref/virtual_structure/POSCAR-44-227-24-ref
+++ /dev/null
@@ -1,57 +0,0 @@
-wyckoffs:
-- "a"
-- "a"
-- "a"
-- "a"
-- "b"
-- "b"
-- "b"
-- "b"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
diff --git a/test/functional/python/ref/virtual_structure/POSCAR-45-230-conv-24-ref b/test/functional/python/ref/virtual_structure/POSCAR-45-230-conv-24-ref
deleted file mode 100644
index d8cc5d9fe..000000000
--- a/test/functional/python/ref/virtual_structure/POSCAR-45-230-conv-24-ref
+++ /dev/null
@@ -1,209 +0,0 @@
-wyckoffs:
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "a"
-- "a"
-- "a"
-- "a"
-- "b"
-- "b"
-- "b"
-- "b"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "a"
-- "a"
-- "a"
-- "a"
-- "b"
-- "b"
-- "b"
-- "b"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
diff --git a/test/functional/python/ref/virtual_structure/POSCAR-45-230-prim-21-ref b/test/functional/python/ref/virtual_structure/POSCAR-45-230-prim-21-ref
deleted file mode 100644
index e9142f492..000000000
--- a/test/functional/python/ref/virtual_structure/POSCAR-45-230-prim-21-ref
+++ /dev/null
@@ -1,105 +0,0 @@
-wyckoffs:
-- "a"
-- "a"
-- "b"
-- "b"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "a"
-- "a"
-- "b"
-- "b"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
diff --git a/test/functional/python/ref/virtual_structure/POSCAR-46-227-28-ref b/test/functional/python/ref/virtual_structure/POSCAR-46-227-28-ref
deleted file mode 100644
index 6bf9d7898..000000000
--- a/test/functional/python/ref/virtual_structure/POSCAR-46-227-28-ref
+++ /dev/null
@@ -1,57 +0,0 @@
-wyckoffs:
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
diff --git a/test/functional/python/ref/virtual_structure/POSCAR-47-221-08-ref b/test/functional/python/ref/virtual_structure/POSCAR-47-221-08-ref
deleted file mode 100644
index 2bd509de6..000000000
--- a/test/functional/python/ref/virtual_structure/POSCAR-47-221-08-ref
+++ /dev/null
@@ -1,49 +0,0 @@
-wyckoffs:
-- "A"
-- "A"
-- "A"
-- "A"
-- "A"
-- "A"
-- "A"
-- "A"
-- "A"
-- "A"
-- "A"
-- "A"
-- "A"
-- "A"
-- "A"
-- "A"
-- "A"
-- "A"
-- "A"
-- "A"
-- "A"
-- "A"
-- "A"
-- "A"
-- "A"
-- "A"
-- "A"
-- "A"
-- "A"
-- "A"
-- "A"
-- "A"
-- "A"
-- "A"
-- "A"
-- "A"
-- "A"
-- "A"
-- "A"
-- "A"
-- "A"
-- "A"
-- "A"
-- "A"
-- "A"
-- "A"
-- "A"
-- "A"
diff --git a/test/functional/python/ref/virtual_structure/POSCAR-47-223-08-ref b/test/functional/python/ref/virtual_structure/POSCAR-47-223-08-ref
deleted file mode 100644
index 2bd509de6..000000000
--- a/test/functional/python/ref/virtual_structure/POSCAR-47-223-08-ref
+++ /dev/null
@@ -1,49 +0,0 @@
-wyckoffs:
-- "A"
-- "A"
-- "A"
-- "A"
-- "A"
-- "A"
-- "A"
-- "A"
-- "A"
-- "A"
-- "A"
-- "A"
-- "A"
-- "A"
-- "A"
-- "A"
-- "A"
-- "A"
-- "A"
-- "A"
-- "A"
-- "A"
-- "A"
-- "A"
-- "A"
-- "A"
-- "A"
-- "A"
-- "A"
-- "A"
-- "A"
-- "A"
-- "A"
-- "A"
-- "A"
-- "A"
-- "A"
-- "A"
-- "A"
-- "A"
-- "A"
-- "A"
-- "A"
-- "A"
-- "A"
-- "A"
-- "A"
-- "A"
diff --git a/test/functional/python/ref/virtual_structure/POSCAR-48-222-08-ref b/test/functional/python/ref/virtual_structure/POSCAR-48-222-08-ref
deleted file mode 100644
index 14dc74b95..000000000
--- a/test/functional/python/ref/virtual_structure/POSCAR-48-222-08-ref
+++ /dev/null
@@ -1,49 +0,0 @@
-wyckoffs:
-- "m"
-- "m"
-- "m"
-- "m"
-- "m"
-- "m"
-- "m"
-- "m"
-- "m"
-- "m"
-- "m"
-- "m"
-- "m"
-- "m"
-- "m"
-- "m"
-- "m"
-- "m"
-- "m"
-- "m"
-- "m"
-- "m"
-- "m"
-- "m"
-- "m"
-- "m"
-- "m"
-- "m"
-- "m"
-- "m"
-- "m"
-- "m"
-- "m"
-- "m"
-- "m"
-- "m"
-- "m"
-- "m"
-- "m"
-- "m"
-- "m"
-- "m"
-- "m"
-- "m"
-- "m"
-- "m"
-- "m"
-- "m"
diff --git a/test/functional/python/ref/virtual_structure/POSCAR-48-224-08-ref b/test/functional/python/ref/virtual_structure/POSCAR-48-224-08-ref
deleted file mode 100644
index 14dc74b95..000000000
--- a/test/functional/python/ref/virtual_structure/POSCAR-48-224-08-ref
+++ /dev/null
@@ -1,49 +0,0 @@
-wyckoffs:
-- "m"
-- "m"
-- "m"
-- "m"
-- "m"
-- "m"
-- "m"
-- "m"
-- "m"
-- "m"
-- "m"
-- "m"
-- "m"
-- "m"
-- "m"
-- "m"
-- "m"
-- "m"
-- "m"
-- "m"
-- "m"
-- "m"
-- "m"
-- "m"
-- "m"
-- "m"
-- "m"
-- "m"
-- "m"
-- "m"
-- "m"
-- "m"
-- "m"
-- "m"
-- "m"
-- "m"
-- "m"
-- "m"
-- "m"
-- "m"
-- "m"
-- "m"
-- "m"
-- "m"
-- "m"
-- "m"
-- "m"
-- "m"
diff --git a/test/functional/python/ref/virtual_structure/POSCAR-5-221-32-ref b/test/functional/python/ref/virtual_structure/POSCAR-5-221-32-ref
deleted file mode 100644
index edcd08e4b..000000000
--- a/test/functional/python/ref/virtual_structure/POSCAR-5-221-32-ref
+++ /dev/null
@@ -1,49 +0,0 @@
-wyckoffs:
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
diff --git a/test/functional/python/ref/virtual_structure/POSCAR-5-222-32-ref b/test/functional/python/ref/virtual_structure/POSCAR-5-222-32-ref
deleted file mode 100644
index edcd08e4b..000000000
--- a/test/functional/python/ref/virtual_structure/POSCAR-5-222-32-ref
+++ /dev/null
@@ -1,49 +0,0 @@
-wyckoffs:
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
diff --git a/test/functional/python/ref/virtual_structure/POSCAR-5-223-32-ref b/test/functional/python/ref/virtual_structure/POSCAR-5-223-32-ref
deleted file mode 100644
index edcd08e4b..000000000
--- a/test/functional/python/ref/virtual_structure/POSCAR-5-223-32-ref
+++ /dev/null
@@ -1,49 +0,0 @@
-wyckoffs:
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
diff --git a/test/functional/python/ref/virtual_structure/POSCAR-5-224-32-ref b/test/functional/python/ref/virtual_structure/POSCAR-5-224-32-ref
deleted file mode 100644
index edcd08e4b..000000000
--- a/test/functional/python/ref/virtual_structure/POSCAR-5-224-32-ref
+++ /dev/null
@@ -1,49 +0,0 @@
-wyckoffs:
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
diff --git a/test/functional/python/ref/virtual_structure/POSCAR-5-227-45-ref b/test/functional/python/ref/virtual_structure/POSCAR-5-227-45-ref
deleted file mode 100644
index 0dd9441b8..000000000
--- a/test/functional/python/ref/virtual_structure/POSCAR-5-227-45-ref
+++ /dev/null
@@ -1,57 +0,0 @@
-wyckoffs:
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "a"
-- "a"
-- "a"
-- "a"
-- "b"
-- "b"
-- "b"
-- "b"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
diff --git a/test/functional/python/ref/virtual_structure/POSCAR-5-227-75-ref b/test/functional/python/ref/virtual_structure/POSCAR-5-227-75-ref
deleted file mode 100644
index fdd3f1e34..000000000
--- a/test/functional/python/ref/virtual_structure/POSCAR-5-227-75-ref
+++ /dev/null
@@ -1,57 +0,0 @@
-wyckoffs:
-- "a"
-- "a"
-- "b"
-- "b"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
diff --git a/test/functional/python/ref/virtual_structure/POSCAR-5-227-98-ref b/test/functional/python/ref/virtual_structure/POSCAR-5-227-98-ref
deleted file mode 100644
index e6a2ebe0b..000000000
--- a/test/functional/python/ref/virtual_structure/POSCAR-5-227-98-ref
+++ /dev/null
@@ -1,57 +0,0 @@
-wyckoffs:
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "a"
-- "a"
-- "c"
-- "c"
-- "b"
-- "b"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
diff --git a/test/functional/python/ref/virtual_structure/POSCAR-5-230-conv-40-ref b/test/functional/python/ref/virtual_structure/POSCAR-5-230-conv-40-ref
deleted file mode 100644
index df36419fc..000000000
--- a/test/functional/python/ref/virtual_structure/POSCAR-5-230-conv-40-ref
+++ /dev/null
@@ -1,209 +0,0 @@
-wyckoffs:
-- "c"
-- "c"
-- "c"
-- "c"
-- "b"
-- "b"
-- "a"
-- "a"
-- "c"
-- "c"
-- "c"
-- "c"
-- "a"
-- "a"
-- "b"
-- "b"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "b"
-- "b"
-- "a"
-- "a"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "a"
-- "a"
-- "b"
-- "b"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
diff --git a/test/functional/python/ref/virtual_structure/POSCAR-5-230-conv-43-ref b/test/functional/python/ref/virtual_structure/POSCAR-5-230-conv-43-ref
deleted file mode 100644
index 83cf2a485..000000000
--- a/test/functional/python/ref/virtual_structure/POSCAR-5-230-conv-43-ref
+++ /dev/null
@@ -1,209 +0,0 @@
-wyckoffs:
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "b"
-- "b"
-- "c"
-- "c"
-- "c"
-- "c"
-- "b"
-- "b"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "a"
-- "a"
-- "c"
-- "c"
-- "c"
-- "c"
-- "a"
-- "a"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "b"
-- "b"
-- "a"
-- "a"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "a"
-- "a"
-- "b"
-- "b"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
diff --git a/test/functional/python/ref/virtual_structure/POSCAR-5-230-conv-61-ref b/test/functional/python/ref/virtual_structure/POSCAR-5-230-conv-61-ref
deleted file mode 100644
index 06643379b..000000000
--- a/test/functional/python/ref/virtual_structure/POSCAR-5-230-conv-61-ref
+++ /dev/null
@@ -1,209 +0,0 @@
-wyckoffs:
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "a"
-- "c"
-- "c"
-- "b"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "b"
-- "c"
-- "c"
-- "a"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "b"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "a"
-- "c"
-- "c"
-- "c"
-- "c"
-- "a"
-- "c"
-- "c"
-- "b"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
diff --git a/test/functional/python/ref/virtual_structure/POSCAR-5-230-prim-29-ref b/test/functional/python/ref/virtual_structure/POSCAR-5-230-prim-29-ref
deleted file mode 100644
index 430b927e8..000000000
--- a/test/functional/python/ref/virtual_structure/POSCAR-5-230-prim-29-ref
+++ /dev/null
@@ -1,105 +0,0 @@
-wyckoffs:
-- "b"
-- "a"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "a"
-- "b"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "b"
-- "a"
-- "c"
-- "c"
-- "c"
-- "c"
-- "a"
-- "b"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
diff --git a/test/functional/python/ref/virtual_structure/POSCAR-5-230-prim-32-ref b/test/functional/python/ref/virtual_structure/POSCAR-5-230-prim-32-ref
deleted file mode 100644
index 2e0561436..000000000
--- a/test/functional/python/ref/virtual_structure/POSCAR-5-230-prim-32-ref
+++ /dev/null
@@ -1,105 +0,0 @@
-wyckoffs:
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "a"
-- "a"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "b"
-- "b"
-- "c"
-- "c"
-- "c"
-- "c"
-- "b"
-- "a"
-- "c"
-- "c"
-- "c"
-- "c"
-- "a"
-- "b"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
diff --git a/test/functional/python/ref/virtual_structure/POSCAR-5-bcc-29-ref b/test/functional/python/ref/virtual_structure/POSCAR-5-bcc-29-ref
deleted file mode 100644
index 430b927e8..000000000
--- a/test/functional/python/ref/virtual_structure/POSCAR-5-bcc-29-ref
+++ /dev/null
@@ -1,105 +0,0 @@
-wyckoffs:
-- "b"
-- "a"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "a"
-- "b"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "b"
-- "a"
-- "c"
-- "c"
-- "c"
-- "c"
-- "a"
-- "b"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
diff --git a/test/functional/python/ref/virtual_structure/POSCAR-5-bcc-32-ref b/test/functional/python/ref/virtual_structure/POSCAR-5-bcc-32-ref
deleted file mode 100644
index 2e0561436..000000000
--- a/test/functional/python/ref/virtual_structure/POSCAR-5-bcc-32-ref
+++ /dev/null
@@ -1,105 +0,0 @@
-wyckoffs:
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "a"
-- "a"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "b"
-- "b"
-- "c"
-- "c"
-- "c"
-- "c"
-- "b"
-- "a"
-- "c"
-- "c"
-- "c"
-- "c"
-- "a"
-- "b"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
diff --git a/test/functional/python/ref/virtual_structure/POSCAR-51-227-29-ref b/test/functional/python/ref/virtual_structure/POSCAR-51-227-29-ref
deleted file mode 100644
index b4ccde545..000000000
--- a/test/functional/python/ref/virtual_structure/POSCAR-51-227-29-ref
+++ /dev/null
@@ -1,57 +0,0 @@
-wyckoffs:
-- "e"
-- "e"
-- "e"
-- "e"
-- "f"
-- "f"
-- "f"
-- "f"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "c"
-- "c"
-- "c"
-- "c"
-- "b"
-- "b"
-- "b"
-- "b"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
-- "j"
diff --git a/test/functional/python/ref/virtual_structure/POSCAR-53-227-32-ref b/test/functional/python/ref/virtual_structure/POSCAR-53-227-32-ref
deleted file mode 100644
index 606a15d4e..000000000
--- a/test/functional/python/ref/virtual_structure/POSCAR-53-227-32-ref
+++ /dev/null
@@ -1,57 +0,0 @@
-wyckoffs:
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "a"
-- "a"
-- "a"
-- "a"
-- "d"
-- "d"
-- "d"
-- "d"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
diff --git a/test/functional/python/ref/virtual_structure/POSCAR-54-230-conv-30-ref b/test/functional/python/ref/virtual_structure/POSCAR-54-230-conv-30-ref
deleted file mode 100644
index b7159a96b..000000000
--- a/test/functional/python/ref/virtual_structure/POSCAR-54-230-conv-30-ref
+++ /dev/null
@@ -1,209 +0,0 @@
-wyckoffs:
-- "c"
-- "c"
-- "c"
-- "c"
-- "d"
-- "d"
-- "d"
-- "d"
-- "e"
-- "e"
-- "e"
-- "e"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "c"
-- "c"
-- "c"
-- "c"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "c"
-- "c"
-- "c"
-- "c"
-- "d"
-- "d"
-- "d"
-- "d"
-- "e"
-- "e"
-- "e"
-- "e"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "c"
-- "c"
-- "c"
-- "c"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "b"
-- "b"
-- "b"
-- "b"
-- "a"
-- "a"
-- "a"
-- "a"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
diff --git a/test/functional/python/ref/virtual_structure/POSCAR-6-221-30-ref b/test/functional/python/ref/virtual_structure/POSCAR-6-221-30-ref
deleted file mode 100644
index edcd08e4b..000000000
--- a/test/functional/python/ref/virtual_structure/POSCAR-6-221-30-ref
+++ /dev/null
@@ -1,49 +0,0 @@
-wyckoffs:
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
diff --git a/test/functional/python/ref/virtual_structure/POSCAR-6-223-30-ref b/test/functional/python/ref/virtual_structure/POSCAR-6-223-30-ref
deleted file mode 100644
index edcd08e4b..000000000
--- a/test/functional/python/ref/virtual_structure/POSCAR-6-223-30-ref
+++ /dev/null
@@ -1,49 +0,0 @@
-wyckoffs:
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
diff --git a/test/functional/python/ref/virtual_structure/POSCAR-6-227-79-ref b/test/functional/python/ref/virtual_structure/POSCAR-6-227-79-ref
deleted file mode 100644
index ed0cc4c0e..000000000
--- a/test/functional/python/ref/virtual_structure/POSCAR-6-227-79-ref
+++ /dev/null
@@ -1,57 +0,0 @@
-wyckoffs:
-- "a"
-- "a"
-- "b"
-- "b"
-- "b"
-- "b"
-- "a"
-- "a"
-- "a"
-- "a"
-- "b"
-- "b"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "b"
-- "b"
-- "a"
-- "a"
-- "a"
-- "a"
-- "b"
-- "b"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "b"
-- "b"
-- "a"
-- "a"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "a"
-- "a"
-- "b"
-- "b"
-- "b"
-- "b"
-- "a"
-- "a"
diff --git a/test/functional/python/ref/virtual_structure/POSCAR-61-230-conv-31-ref b/test/functional/python/ref/virtual_structure/POSCAR-61-230-conv-31-ref
deleted file mode 100644
index 4d42fb56c..000000000
--- a/test/functional/python/ref/virtual_structure/POSCAR-61-230-conv-31-ref
+++ /dev/null
@@ -1,209 +0,0 @@
-wyckoffs:
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "b"
-- "b"
-- "b"
-- "b"
-- "a"
-- "a"
-- "a"
-- "a"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
diff --git a/test/functional/python/ref/virtual_structure/POSCAR-62-227-31-ref b/test/functional/python/ref/virtual_structure/POSCAR-62-227-31-ref
deleted file mode 100644
index 82e7580d5..000000000
--- a/test/functional/python/ref/virtual_structure/POSCAR-62-227-31-ref
+++ /dev/null
@@ -1,57 +0,0 @@
-wyckoffs:
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
diff --git a/test/functional/python/ref/virtual_structure/POSCAR-65-221-09-ref b/test/functional/python/ref/virtual_structure/POSCAR-65-221-09-ref
deleted file mode 100644
index 4e9ca8f48..000000000
--- a/test/functional/python/ref/virtual_structure/POSCAR-65-221-09-ref
+++ /dev/null
@@ -1,49 +0,0 @@
-wyckoffs:
-- "r"
-- "r"
-- "r"
-- "r"
-- "r"
-- "r"
-- "r"
-- "r"
-- "r"
-- "r"
-- "r"
-- "r"
-- "r"
-- "r"
-- "r"
-- "r"
-- "r"
-- "r"
-- "r"
-- "r"
-- "r"
-- "r"
-- "r"
-- "r"
-- "r"
-- "r"
-- "r"
-- "r"
-- "r"
-- "r"
-- "r"
-- "r"
-- "r"
-- "r"
-- "r"
-- "r"
-- "r"
-- "r"
-- "r"
-- "r"
-- "r"
-- "r"
-- "r"
-- "r"
-- "r"
-- "r"
-- "r"
-- "r"
diff --git a/test/functional/python/ref/virtual_structure/POSCAR-66-223-09-ref b/test/functional/python/ref/virtual_structure/POSCAR-66-223-09-ref
deleted file mode 100644
index 14dc74b95..000000000
--- a/test/functional/python/ref/virtual_structure/POSCAR-66-223-09-ref
+++ /dev/null
@@ -1,49 +0,0 @@
-wyckoffs:
-- "m"
-- "m"
-- "m"
-- "m"
-- "m"
-- "m"
-- "m"
-- "m"
-- "m"
-- "m"
-- "m"
-- "m"
-- "m"
-- "m"
-- "m"
-- "m"
-- "m"
-- "m"
-- "m"
-- "m"
-- "m"
-- "m"
-- "m"
-- "m"
-- "m"
-- "m"
-- "m"
-- "m"
-- "m"
-- "m"
-- "m"
-- "m"
-- "m"
-- "m"
-- "m"
-- "m"
-- "m"
-- "m"
-- "m"
-- "m"
-- "m"
-- "m"
-- "m"
-- "m"
-- "m"
-- "m"
-- "m"
-- "m"
diff --git a/test/functional/python/ref/virtual_structure/POSCAR-67-224-09-ref b/test/functional/python/ref/virtual_structure/POSCAR-67-224-09-ref
deleted file mode 100644
index 4fffbd43d..000000000
--- a/test/functional/python/ref/virtual_structure/POSCAR-67-224-09-ref
+++ /dev/null
@@ -1,49 +0,0 @@
-wyckoffs:
-- "o"
-- "o"
-- "o"
-- "o"
-- "o"
-- "o"
-- "o"
-- "o"
-- "o"
-- "o"
-- "o"
-- "o"
-- "o"
-- "o"
-- "o"
-- "o"
-- "o"
-- "o"
-- "o"
-- "o"
-- "o"
-- "o"
-- "o"
-- "o"
-- "o"
-- "o"
-- "o"
-- "o"
-- "o"
-- "o"
-- "o"
-- "o"
-- "o"
-- "o"
-- "o"
-- "o"
-- "o"
-- "o"
-- "o"
-- "o"
-- "o"
-- "o"
-- "o"
-- "o"
-- "o"
-- "o"
-- "o"
-- "o"
diff --git a/test/functional/python/ref/virtual_structure/POSCAR-68-222-09-ref b/test/functional/python/ref/virtual_structure/POSCAR-68-222-09-ref
deleted file mode 100644
index 708b40461..000000000
--- a/test/functional/python/ref/virtual_structure/POSCAR-68-222-09-ref
+++ /dev/null
@@ -1,49 +0,0 @@
-wyckoffs:
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
diff --git a/test/functional/python/ref/virtual_structure/POSCAR-7-222-30-ref b/test/functional/python/ref/virtual_structure/POSCAR-7-222-30-ref
deleted file mode 100644
index beccb72f5..000000000
--- a/test/functional/python/ref/virtual_structure/POSCAR-7-222-30-ref
+++ /dev/null
@@ -1,49 +0,0 @@
-wyckoffs:
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
diff --git a/test/functional/python/ref/virtual_structure/POSCAR-7-224-30-ref b/test/functional/python/ref/virtual_structure/POSCAR-7-224-30-ref
deleted file mode 100644
index beccb72f5..000000000
--- a/test/functional/python/ref/virtual_structure/POSCAR-7-224-30-ref
+++ /dev/null
@@ -1,49 +0,0 @@
-wyckoffs:
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
diff --git a/test/functional/python/ref/virtual_structure/POSCAR-7-227-78-ref b/test/functional/python/ref/virtual_structure/POSCAR-7-227-78-ref
deleted file mode 100644
index aececde24..000000000
--- a/test/functional/python/ref/virtual_structure/POSCAR-7-227-78-ref
+++ /dev/null
@@ -1,57 +0,0 @@
-wyckoffs:
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
diff --git a/test/functional/python/ref/virtual_structure/POSCAR-7-227-80-ref b/test/functional/python/ref/virtual_structure/POSCAR-7-227-80-ref
deleted file mode 100644
index aececde24..000000000
--- a/test/functional/python/ref/virtual_structure/POSCAR-7-227-80-ref
+++ /dev/null
@@ -1,57 +0,0 @@
-wyckoffs:
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
diff --git a/test/functional/python/ref/virtual_structure/POSCAR-7-230-conv-60-ref b/test/functional/python/ref/virtual_structure/POSCAR-7-230-conv-60-ref
deleted file mode 100644
index 7e41a49a6..000000000
--- a/test/functional/python/ref/virtual_structure/POSCAR-7-230-conv-60-ref
+++ /dev/null
@@ -1,209 +0,0 @@
-wyckoffs:
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
diff --git a/test/functional/python/ref/virtual_structure/POSCAR-70-230-conv-11-ref b/test/functional/python/ref/virtual_structure/POSCAR-70-230-conv-11-ref
deleted file mode 100644
index 64d13a915..000000000
--- a/test/functional/python/ref/virtual_structure/POSCAR-70-230-conv-11-ref
+++ /dev/null
@@ -1,209 +0,0 @@
-wyckoffs:
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "b"
-- "b"
-- "b"
-- "b"
-- "a"
-- "a"
-- "a"
-- "a"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
diff --git a/test/functional/python/ref/virtual_structure/POSCAR-70-230-prim-09-ref b/test/functional/python/ref/virtual_structure/POSCAR-70-230-prim-09-ref
deleted file mode 100644
index 5a347da44..000000000
--- a/test/functional/python/ref/virtual_structure/POSCAR-70-230-prim-09-ref
+++ /dev/null
@@ -1,105 +0,0 @@
-wyckoffs:
-- "e"
-- "e"
-- "e"
-- "e"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "g"
-- "g"
-- "g"
-- "g"
-- "f"
-- "f"
-- "f"
-- "f"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "a"
-- "a"
-- "b"
-- "b"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "c"
-- "c"
-- "c"
-- "c"
-- "d"
-- "d"
-- "d"
-- "d"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
diff --git a/test/functional/python/ref/virtual_structure/POSCAR-70-bcc-9-ref b/test/functional/python/ref/virtual_structure/POSCAR-70-bcc-9-ref
deleted file mode 100644
index 5a347da44..000000000
--- a/test/functional/python/ref/virtual_structure/POSCAR-70-bcc-9-ref
+++ /dev/null
@@ -1,105 +0,0 @@
-wyckoffs:
-- "e"
-- "e"
-- "e"
-- "e"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "g"
-- "g"
-- "g"
-- "g"
-- "f"
-- "f"
-- "f"
-- "f"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "a"
-- "a"
-- "b"
-- "b"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "c"
-- "c"
-- "c"
-- "c"
-- "d"
-- "d"
-- "d"
-- "d"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
diff --git a/test/functional/python/ref/virtual_structure/POSCAR-73-230-conv-10-ref b/test/functional/python/ref/virtual_structure/POSCAR-73-230-conv-10-ref
deleted file mode 100644
index 09dd076c5..000000000
--- a/test/functional/python/ref/virtual_structure/POSCAR-73-230-conv-10-ref
+++ /dev/null
@@ -1,209 +0,0 @@
-wyckoffs:
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
diff --git a/test/functional/python/ref/virtual_structure/POSCAR-73-230-prim-08-ref b/test/functional/python/ref/virtual_structure/POSCAR-73-230-prim-08-ref
deleted file mode 100644
index 67cea9aee..000000000
--- a/test/functional/python/ref/virtual_structure/POSCAR-73-230-prim-08-ref
+++ /dev/null
@@ -1,105 +0,0 @@
-wyckoffs:
-- "d"
-- "d"
-- "d"
-- "d"
-- "c"
-- "c"
-- "c"
-- "c"
-- "e"
-- "e"
-- "e"
-- "e"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "d"
-- "d"
-- "d"
-- "d"
-- "c"
-- "c"
-- "c"
-- "c"
-- "e"
-- "e"
-- "e"
-- "e"
-- "b"
-- "b"
-- "b"
-- "b"
-- "a"
-- "a"
-- "a"
-- "a"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
diff --git a/test/functional/python/ref/virtual_structure/POSCAR-74-227-09-ref b/test/functional/python/ref/virtual_structure/POSCAR-74-227-09-ref
deleted file mode 100644
index 33c5f4651..000000000
--- a/test/functional/python/ref/virtual_structure/POSCAR-74-227-09-ref
+++ /dev/null
@@ -1,57 +0,0 @@
-wyckoffs:
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "i"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
diff --git a/test/functional/python/ref/virtual_structure/POSCAR-75-221-25-ref b/test/functional/python/ref/virtual_structure/POSCAR-75-221-25-ref
deleted file mode 100644
index 1a3ae186e..000000000
--- a/test/functional/python/ref/virtual_structure/POSCAR-75-221-25-ref
+++ /dev/null
@@ -1,49 +0,0 @@
-wyckoffs:
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
diff --git a/test/functional/python/ref/virtual_structure/POSCAR-75-222-25-ref b/test/functional/python/ref/virtual_structure/POSCAR-75-222-25-ref
deleted file mode 100644
index 1a3ae186e..000000000
--- a/test/functional/python/ref/virtual_structure/POSCAR-75-222-25-ref
+++ /dev/null
@@ -1,49 +0,0 @@
-wyckoffs:
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
diff --git a/test/functional/python/ref/virtual_structure/POSCAR-76-227-61-ref b/test/functional/python/ref/virtual_structure/POSCAR-76-227-61-ref
deleted file mode 100644
index aececde24..000000000
--- a/test/functional/python/ref/virtual_structure/POSCAR-76-227-61-ref
+++ /dev/null
@@ -1,57 +0,0 @@
-wyckoffs:
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
diff --git a/test/functional/python/ref/virtual_structure/POSCAR-77-223-25-ref b/test/functional/python/ref/virtual_structure/POSCAR-77-223-25-ref
deleted file mode 100644
index 1a3ae186e..000000000
--- a/test/functional/python/ref/virtual_structure/POSCAR-77-223-25-ref
+++ /dev/null
@@ -1,49 +0,0 @@
-wyckoffs:
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
diff --git a/test/functional/python/ref/virtual_structure/POSCAR-77-224-25-ref b/test/functional/python/ref/virtual_structure/POSCAR-77-224-25-ref
deleted file mode 100644
index 1a3ae186e..000000000
--- a/test/functional/python/ref/virtual_structure/POSCAR-77-224-25-ref
+++ /dev/null
@@ -1,49 +0,0 @@
-wyckoffs:
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
diff --git a/test/functional/python/ref/virtual_structure/POSCAR-78-227-91-ref b/test/functional/python/ref/virtual_structure/POSCAR-78-227-91-ref
deleted file mode 100644
index aececde24..000000000
--- a/test/functional/python/ref/virtual_structure/POSCAR-78-227-91-ref
+++ /dev/null
@@ -1,57 +0,0 @@
-wyckoffs:
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
diff --git a/test/functional/python/ref/virtual_structure/POSCAR-78-230-conv-54-ref b/test/functional/python/ref/virtual_structure/POSCAR-78-230-conv-54-ref
deleted file mode 100644
index 7e41a49a6..000000000
--- a/test/functional/python/ref/virtual_structure/POSCAR-78-230-conv-54-ref
+++ /dev/null
@@ -1,209 +0,0 @@
-wyckoffs:
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
diff --git a/test/functional/python/ref/virtual_structure/POSCAR-8-221-31-ref b/test/functional/python/ref/virtual_structure/POSCAR-8-221-31-ref
deleted file mode 100644
index 3736f0690..000000000
--- a/test/functional/python/ref/virtual_structure/POSCAR-8-221-31-ref
+++ /dev/null
@@ -1,49 +0,0 @@
-wyckoffs:
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
diff --git a/test/functional/python/ref/virtual_structure/POSCAR-8-224-31-ref b/test/functional/python/ref/virtual_structure/POSCAR-8-224-31-ref
deleted file mode 100644
index 3736f0690..000000000
--- a/test/functional/python/ref/virtual_structure/POSCAR-8-224-31-ref
+++ /dev/null
@@ -1,49 +0,0 @@
-wyckoffs:
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
diff --git a/test/functional/python/ref/virtual_structure/POSCAR-8-227-44-ref b/test/functional/python/ref/virtual_structure/POSCAR-8-227-44-ref
deleted file mode 100644
index 87441f0cc..000000000
--- a/test/functional/python/ref/virtual_structure/POSCAR-8-227-44-ref
+++ /dev/null
@@ -1,57 +0,0 @@
-wyckoffs:
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
diff --git a/test/functional/python/ref/virtual_structure/POSCAR-8-227-97-ref b/test/functional/python/ref/virtual_structure/POSCAR-8-227-97-ref
deleted file mode 100644
index b194c863c..000000000
--- a/test/functional/python/ref/virtual_structure/POSCAR-8-227-97-ref
+++ /dev/null
@@ -1,57 +0,0 @@
-wyckoffs:
-- "a"
-- "b"
-- "b"
-- "a"
-- "b"
-- "b"
-- "a"
-- "a"
-- "a"
-- "b"
-- "b"
-- "a"
-- "b"
-- "b"
-- "a"
-- "a"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "a"
-- "b"
-- "b"
-- "a"
-- "b"
-- "b"
-- "a"
-- "a"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "a"
-- "a"
-- "a"
-- "b"
-- "b"
-- "a"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
diff --git a/test/functional/python/ref/virtual_structure/POSCAR-80-230-conv-28-ref b/test/functional/python/ref/virtual_structure/POSCAR-80-230-conv-28-ref
deleted file mode 100644
index 6543cc6d9..000000000
--- a/test/functional/python/ref/virtual_structure/POSCAR-80-230-conv-28-ref
+++ /dev/null
@@ -1,209 +0,0 @@
-wyckoffs:
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "a"
-- "a"
-- "a"
-- "a"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "a"
-- "a"
-- "a"
-- "a"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
diff --git a/test/functional/python/ref/virtual_structure/POSCAR-80-230-prim-25-ref b/test/functional/python/ref/virtual_structure/POSCAR-80-230-prim-25-ref
deleted file mode 100644
index 726032370..000000000
--- a/test/functional/python/ref/virtual_structure/POSCAR-80-230-prim-25-ref
+++ /dev/null
@@ -1,105 +0,0 @@
-wyckoffs:
-- "a"
-- "a"
-- "a"
-- "a"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "a"
-- "a"
-- "b"
-- "b"
-- "b"
-- "b"
-- "a"
-- "a"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
diff --git a/test/functional/python/ref/virtual_structure/POSCAR-81-221-24-ref b/test/functional/python/ref/virtual_structure/POSCAR-81-221-24-ref
deleted file mode 100644
index 4110adf57..000000000
--- a/test/functional/python/ref/virtual_structure/POSCAR-81-221-24-ref
+++ /dev/null
@@ -1,49 +0,0 @@
-wyckoffs:
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
diff --git a/test/functional/python/ref/virtual_structure/POSCAR-81-222-24-ref b/test/functional/python/ref/virtual_structure/POSCAR-81-222-24-ref
deleted file mode 100644
index 4110adf57..000000000
--- a/test/functional/python/ref/virtual_structure/POSCAR-81-222-24-ref
+++ /dev/null
@@ -1,49 +0,0 @@
-wyckoffs:
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
diff --git a/test/functional/python/ref/virtual_structure/POSCAR-81-223-24-ref b/test/functional/python/ref/virtual_structure/POSCAR-81-223-24-ref
deleted file mode 100644
index 4110adf57..000000000
--- a/test/functional/python/ref/virtual_structure/POSCAR-81-223-24-ref
+++ /dev/null
@@ -1,49 +0,0 @@
-wyckoffs:
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
diff --git a/test/functional/python/ref/virtual_structure/POSCAR-81-224-24-ref b/test/functional/python/ref/virtual_structure/POSCAR-81-224-24-ref
deleted file mode 100644
index 4110adf57..000000000
--- a/test/functional/python/ref/virtual_structure/POSCAR-81-224-24-ref
+++ /dev/null
@@ -1,49 +0,0 @@
-wyckoffs:
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
diff --git a/test/functional/python/ref/virtual_structure/POSCAR-81-227-88-ref b/test/functional/python/ref/virtual_structure/POSCAR-81-227-88-ref
deleted file mode 100644
index 03a296bfa..000000000
--- a/test/functional/python/ref/virtual_structure/POSCAR-81-227-88-ref
+++ /dev/null
@@ -1,57 +0,0 @@
-wyckoffs:
-- "a"
-- "g"
-- "g"
-- "c"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
diff --git a/test/functional/python/ref/virtual_structure/POSCAR-81-230-conv-50-ref b/test/functional/python/ref/virtual_structure/POSCAR-81-230-conv-50-ref
deleted file mode 100644
index 9daa2eb52..000000000
--- a/test/functional/python/ref/virtual_structure/POSCAR-81-230-conv-50-ref
+++ /dev/null
@@ -1,209 +0,0 @@
-wyckoffs:
-- "h"
-- "h"
-- "h"
-- "h"
-- "g"
-- "g"
-- "a"
-- "h"
-- "h"
-- "h"
-- "h"
-- "b"
-- "g"
-- "g"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "d"
-- "c"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "g"
-- "g"
-- "e"
-- "e"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "g"
-- "g"
-- "h"
-- "h"
-- "h"
-- "h"
-- "f"
-- "f"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
-- "h"
diff --git a/test/functional/python/ref/virtual_structure/POSCAR-82-230-conv-27-ref b/test/functional/python/ref/virtual_structure/POSCAR-82-230-conv-27-ref
deleted file mode 100644
index 56435b209..000000000
--- a/test/functional/python/ref/virtual_structure/POSCAR-82-230-conv-27-ref
+++ /dev/null
@@ -1,209 +0,0 @@
-wyckoffs:
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "b"
-- "b"
-- "d"
-- "d"
-- "c"
-- "c"
-- "a"
-- "a"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "e"
-- "e"
-- "e"
-- "e"
-- "f"
-- "f"
-- "f"
-- "f"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
diff --git a/test/functional/python/ref/virtual_structure/POSCAR-82-230-prim-24-ref b/test/functional/python/ref/virtual_structure/POSCAR-82-230-prim-24-ref
deleted file mode 100644
index cd266540c..000000000
--- a/test/functional/python/ref/virtual_structure/POSCAR-82-230-prim-24-ref
+++ /dev/null
@@ -1,105 +0,0 @@
-wyckoffs:
-- "d"
-- "a"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "b"
-- "c"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "f"
-- "f"
-- "e"
-- "e"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
diff --git a/test/functional/python/ref/virtual_structure/POSCAR-83-221-10-ref b/test/functional/python/ref/virtual_structure/POSCAR-83-221-10-ref
deleted file mode 100644
index 0df5cd1c9..000000000
--- a/test/functional/python/ref/virtual_structure/POSCAR-83-221-10-ref
+++ /dev/null
@@ -1,49 +0,0 @@
-wyckoffs:
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
-- "l"
diff --git a/test/functional/python/ref/virtual_structure/POSCAR-84-223-10-ref b/test/functional/python/ref/virtual_structure/POSCAR-84-223-10-ref
deleted file mode 100644
index 3459353c5..000000000
--- a/test/functional/python/ref/virtual_structure/POSCAR-84-223-10-ref
+++ /dev/null
@@ -1,49 +0,0 @@
-wyckoffs:
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
-- "k"
diff --git a/test/functional/python/ref/virtual_structure/POSCAR-85-222-10-ref b/test/functional/python/ref/virtual_structure/POSCAR-85-222-10-ref
deleted file mode 100644
index 9eef58d0d..000000000
--- a/test/functional/python/ref/virtual_structure/POSCAR-85-222-10-ref
+++ /dev/null
@@ -1,49 +0,0 @@
-wyckoffs:
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
diff --git a/test/functional/python/ref/virtual_structure/POSCAR-86-224-10-ref b/test/functional/python/ref/virtual_structure/POSCAR-86-224-10-ref
deleted file mode 100644
index 9eef58d0d..000000000
--- a/test/functional/python/ref/virtual_structure/POSCAR-86-224-10-ref
+++ /dev/null
@@ -1,49 +0,0 @@
-wyckoffs:
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
diff --git a/test/functional/python/ref/virtual_structure/POSCAR-88-230-conv-12-ref b/test/functional/python/ref/virtual_structure/POSCAR-88-230-conv-12-ref
deleted file mode 100644
index ab5b94b25..000000000
--- a/test/functional/python/ref/virtual_structure/POSCAR-88-230-conv-12-ref
+++ /dev/null
@@ -1,209 +0,0 @@
-wyckoffs:
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "b"
-- "b"
-- "b"
-- "b"
-- "a"
-- "a"
-- "a"
-- "a"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
diff --git a/test/functional/python/ref/virtual_structure/POSCAR-88-230-prim-10-ref b/test/functional/python/ref/virtual_structure/POSCAR-88-230-prim-10-ref
deleted file mode 100644
index 3a2ba2fe7..000000000
--- a/test/functional/python/ref/virtual_structure/POSCAR-88-230-prim-10-ref
+++ /dev/null
@@ -1,105 +0,0 @@
-wyckoffs:
-- "a"
-- "a"
-- "b"
-- "b"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "e"
-- "e"
-- "e"
-- "e"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "d"
-- "d"
-- "d"
-- "d"
-- "c"
-- "c"
-- "c"
-- "c"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
diff --git a/test/functional/python/ref/virtual_structure/POSCAR-89-221-12-ref b/test/functional/python/ref/virtual_structure/POSCAR-89-221-12-ref
deleted file mode 100644
index 41fc8493e..000000000
--- a/test/functional/python/ref/virtual_structure/POSCAR-89-221-12-ref
+++ /dev/null
@@ -1,49 +0,0 @@
-wyckoffs:
-- "p"
-- "p"
-- "p"
-- "p"
-- "p"
-- "p"
-- "p"
-- "p"
-- "p"
-- "p"
-- "p"
-- "p"
-- "p"
-- "p"
-- "p"
-- "p"
-- "p"
-- "p"
-- "p"
-- "p"
-- "p"
-- "p"
-- "p"
-- "p"
-- "p"
-- "p"
-- "p"
-- "p"
-- "p"
-- "p"
-- "p"
-- "p"
-- "p"
-- "p"
-- "p"
-- "p"
-- "p"
-- "p"
-- "p"
-- "p"
-- "p"
-- "p"
-- "p"
-- "p"
-- "p"
-- "p"
-- "p"
-- "p"
diff --git a/test/functional/python/ref/virtual_structure/POSCAR-89-222-12-ref b/test/functional/python/ref/virtual_structure/POSCAR-89-222-12-ref
deleted file mode 100644
index 41fc8493e..000000000
--- a/test/functional/python/ref/virtual_structure/POSCAR-89-222-12-ref
+++ /dev/null
@@ -1,49 +0,0 @@
-wyckoffs:
-- "p"
-- "p"
-- "p"
-- "p"
-- "p"
-- "p"
-- "p"
-- "p"
-- "p"
-- "p"
-- "p"
-- "p"
-- "p"
-- "p"
-- "p"
-- "p"
-- "p"
-- "p"
-- "p"
-- "p"
-- "p"
-- "p"
-- "p"
-- "p"
-- "p"
-- "p"
-- "p"
-- "p"
-- "p"
-- "p"
-- "p"
-- "p"
-- "p"
-- "p"
-- "p"
-- "p"
-- "p"
-- "p"
-- "p"
-- "p"
-- "p"
-- "p"
-- "p"
-- "p"
-- "p"
-- "p"
-- "p"
-- "p"
diff --git a/test/functional/python/ref/virtual_structure/POSCAR-9-222-31-ref b/test/functional/python/ref/virtual_structure/POSCAR-9-222-31-ref
deleted file mode 100644
index beccb72f5..000000000
--- a/test/functional/python/ref/virtual_structure/POSCAR-9-222-31-ref
+++ /dev/null
@@ -1,49 +0,0 @@
-wyckoffs:
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
diff --git a/test/functional/python/ref/virtual_structure/POSCAR-9-223-31-ref b/test/functional/python/ref/virtual_structure/POSCAR-9-223-31-ref
deleted file mode 100644
index beccb72f5..000000000
--- a/test/functional/python/ref/virtual_structure/POSCAR-9-223-31-ref
+++ /dev/null
@@ -1,49 +0,0 @@
-wyckoffs:
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
diff --git a/test/functional/python/ref/virtual_structure/POSCAR-9-227-43-ref b/test/functional/python/ref/virtual_structure/POSCAR-9-227-43-ref
deleted file mode 100644
index aececde24..000000000
--- a/test/functional/python/ref/virtual_structure/POSCAR-9-227-43-ref
+++ /dev/null
@@ -1,57 +0,0 @@
-wyckoffs:
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
diff --git a/test/functional/python/ref/virtual_structure/POSCAR-9-230-conv-41-ref b/test/functional/python/ref/virtual_structure/POSCAR-9-230-conv-41-ref
deleted file mode 100644
index 7e41a49a6..000000000
--- a/test/functional/python/ref/virtual_structure/POSCAR-9-230-conv-41-ref
+++ /dev/null
@@ -1,209 +0,0 @@
-wyckoffs:
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
diff --git a/test/functional/python/ref/virtual_structure/POSCAR-9-230-conv-42-ref b/test/functional/python/ref/virtual_structure/POSCAR-9-230-conv-42-ref
deleted file mode 100644
index 7e41a49a6..000000000
--- a/test/functional/python/ref/virtual_structure/POSCAR-9-230-conv-42-ref
+++ /dev/null
@@ -1,209 +0,0 @@
-wyckoffs:
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
diff --git a/test/functional/python/ref/virtual_structure/POSCAR-9-230-prim-30-ref b/test/functional/python/ref/virtual_structure/POSCAR-9-230-prim-30-ref
deleted file mode 100644
index bd8866611..000000000
--- a/test/functional/python/ref/virtual_structure/POSCAR-9-230-prim-30-ref
+++ /dev/null
@@ -1,105 +0,0 @@
-wyckoffs:
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
diff --git a/test/functional/python/ref/virtual_structure/POSCAR-9-230-prim-31-ref b/test/functional/python/ref/virtual_structure/POSCAR-9-230-prim-31-ref
deleted file mode 100644
index bd8866611..000000000
--- a/test/functional/python/ref/virtual_structure/POSCAR-9-230-prim-31-ref
+++ /dev/null
@@ -1,105 +0,0 @@
-wyckoffs:
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
diff --git a/test/functional/python/ref/virtual_structure/POSCAR-9-bcc-30-ref b/test/functional/python/ref/virtual_structure/POSCAR-9-bcc-30-ref
deleted file mode 100644
index bd8866611..000000000
--- a/test/functional/python/ref/virtual_structure/POSCAR-9-bcc-30-ref
+++ /dev/null
@@ -1,105 +0,0 @@
-wyckoffs:
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
diff --git a/test/functional/python/ref/virtual_structure/POSCAR-9-bcc-31-ref b/test/functional/python/ref/virtual_structure/POSCAR-9-bcc-31-ref
deleted file mode 100644
index bd8866611..000000000
--- a/test/functional/python/ref/virtual_structure/POSCAR-9-bcc-31-ref
+++ /dev/null
@@ -1,105 +0,0 @@
-wyckoffs:
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
diff --git a/test/functional/python/ref/virtual_structure/POSCAR-91-227-67-ref b/test/functional/python/ref/virtual_structure/POSCAR-91-227-67-ref
deleted file mode 100644
index a16cd85ec..000000000
--- a/test/functional/python/ref/virtual_structure/POSCAR-91-227-67-ref
+++ /dev/null
@@ -1,57 +0,0 @@
-wyckoffs:
-- "a"
-- "a"
-- "a"
-- "a"
-- "b"
-- "b"
-- "b"
-- "b"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
diff --git a/test/functional/python/ref/virtual_structure/POSCAR-92-227-35-ref b/test/functional/python/ref/virtual_structure/POSCAR-92-227-35-ref
deleted file mode 100644
index 663112719..000000000
--- a/test/functional/python/ref/virtual_structure/POSCAR-92-227-35-ref
+++ /dev/null
@@ -1,57 +0,0 @@
-wyckoffs:
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
diff --git a/test/functional/python/ref/virtual_structure/POSCAR-92-230-conv-35-ref b/test/functional/python/ref/virtual_structure/POSCAR-92-230-conv-35-ref
deleted file mode 100644
index df00fbfbf..000000000
--- a/test/functional/python/ref/virtual_structure/POSCAR-92-230-conv-35-ref
+++ /dev/null
@@ -1,209 +0,0 @@
-wyckoffs:
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "a"
-- "a"
-- "a"
-- "a"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "a"
-- "a"
-- "a"
-- "a"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "a"
-- "a"
-- "a"
-- "a"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "a"
-- "a"
-- "a"
-- "a"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
diff --git a/test/functional/python/ref/virtual_structure/POSCAR-93-223-12-ref b/test/functional/python/ref/virtual_structure/POSCAR-93-223-12-ref
deleted file mode 100644
index 41fc8493e..000000000
--- a/test/functional/python/ref/virtual_structure/POSCAR-93-223-12-ref
+++ /dev/null
@@ -1,49 +0,0 @@
-wyckoffs:
-- "p"
-- "p"
-- "p"
-- "p"
-- "p"
-- "p"
-- "p"
-- "p"
-- "p"
-- "p"
-- "p"
-- "p"
-- "p"
-- "p"
-- "p"
-- "p"
-- "p"
-- "p"
-- "p"
-- "p"
-- "p"
-- "p"
-- "p"
-- "p"
-- "p"
-- "p"
-- "p"
-- "p"
-- "p"
-- "p"
-- "p"
-- "p"
-- "p"
-- "p"
-- "p"
-- "p"
-- "p"
-- "p"
-- "p"
-- "p"
-- "p"
-- "p"
-- "p"
-- "p"
-- "p"
-- "p"
-- "p"
-- "p"
diff --git a/test/functional/python/ref/virtual_structure/POSCAR-93-224-12-ref b/test/functional/python/ref/virtual_structure/POSCAR-93-224-12-ref
deleted file mode 100644
index 41fc8493e..000000000
--- a/test/functional/python/ref/virtual_structure/POSCAR-93-224-12-ref
+++ /dev/null
@@ -1,49 +0,0 @@
-wyckoffs:
-- "p"
-- "p"
-- "p"
-- "p"
-- "p"
-- "p"
-- "p"
-- "p"
-- "p"
-- "p"
-- "p"
-- "p"
-- "p"
-- "p"
-- "p"
-- "p"
-- "p"
-- "p"
-- "p"
-- "p"
-- "p"
-- "p"
-- "p"
-- "p"
-- "p"
-- "p"
-- "p"
-- "p"
-- "p"
-- "p"
-- "p"
-- "p"
-- "p"
-- "p"
-- "p"
-- "p"
-- "p"
-- "p"
-- "p"
-- "p"
-- "p"
-- "p"
-- "p"
-- "p"
-- "p"
-- "p"
-- "p"
-- "p"
diff --git a/test/functional/python/ref/virtual_structure/POSCAR-95-227-36-ref b/test/functional/python/ref/virtual_structure/POSCAR-95-227-36-ref
deleted file mode 100644
index 266bd315b..000000000
--- a/test/functional/python/ref/virtual_structure/POSCAR-95-227-36-ref
+++ /dev/null
@@ -1,57 +0,0 @@
-wyckoffs:
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
diff --git a/test/functional/python/ref/virtual_structure/POSCAR-95-230-conv-32-ref b/test/functional/python/ref/virtual_structure/POSCAR-95-230-conv-32-ref
deleted file mode 100644
index 9912b9baa..000000000
--- a/test/functional/python/ref/virtual_structure/POSCAR-95-230-conv-32-ref
+++ /dev/null
@@ -1,209 +0,0 @@
-wyckoffs:
-- "b"
-- "b"
-- "b"
-- "b"
-- "a"
-- "a"
-- "a"
-- "a"
-- "b"
-- "b"
-- "b"
-- "b"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "a"
-- "a"
-- "a"
-- "a"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "b"
-- "b"
-- "b"
-- "b"
-- "a"
-- "a"
-- "a"
-- "a"
-- "c"
-- "c"
-- "c"
-- "c"
-- "b"
-- "b"
-- "b"
-- "b"
-- "a"
-- "a"
-- "a"
-- "a"
-- "c"
-- "c"
-- "c"
-- "c"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
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-- "d"
diff --git a/test/functional/python/ref/virtual_structure/POSCAR-96-227-69-ref b/test/functional/python/ref/virtual_structure/POSCAR-96-227-69-ref
deleted file mode 100644
index ef5d55138..000000000
--- a/test/functional/python/ref/virtual_structure/POSCAR-96-227-69-ref
+++ /dev/null
@@ -1,57 +0,0 @@
-wyckoffs:
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
-- "b"
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-- "b"
-- "b"
-- "a"
-- "a"
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-- "a"
-- "a"
-- "a"
-- "a"
-- "a"
-- "b"
-- "b"
-- "b"
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-- "b"
-- "b"
-- "b"
-- "b"
diff --git a/test/functional/python/ref/virtual_structure/POSCAR-98-230-conv-14-ref b/test/functional/python/ref/virtual_structure/POSCAR-98-230-conv-14-ref
deleted file mode 100644
index 3d4948f96..000000000
--- a/test/functional/python/ref/virtual_structure/POSCAR-98-230-conv-14-ref
+++ /dev/null
@@ -1,209 +0,0 @@
-wyckoffs:
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "c"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "e"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "d"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "a"
-- "a"
-- "a"
-- "a"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "f"
-- "b"
-- "b"
-- "b"
-- "b"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
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-- "g"
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-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
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-- "g"
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-- "g"
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-- "g"
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-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
diff --git a/test/functional/python/ref/virtual_structure/POSCAR-98-230-prim-12-ref b/test/functional/python/ref/virtual_structure/POSCAR-98-230-prim-12-ref
deleted file mode 100644
index 3681697b6..000000000
--- a/test/functional/python/ref/virtual_structure/POSCAR-98-230-prim-12-ref
+++ /dev/null
@@ -1,105 +0,0 @@
-wyckoffs:
-- "f"
-- "f"
-- "f"
-- "f"
-- "c"
-- "c"
-- "c"
-- "c"
-- "f"
-- "f"
-- "f"
-- "f"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "e"
-- "e"
-- "e"
-- "e"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "d"
-- "d"
-- "d"
-- "d"
-- "f"
-- "f"
-- "f"
-- "f"
-- "a"
-- "a"
-- "f"
-- "f"
-- "f"
-- "f"
-- "b"
-- "b"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
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-- "g"
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-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
diff --git a/test/functional/python/ref/virtual_structure/POSCAR-99-221-13-ref b/test/functional/python/ref/virtual_structure/POSCAR-99-221-13-ref
deleted file mode 100644
index 9eef58d0d..000000000
--- a/test/functional/python/ref/virtual_structure/POSCAR-99-221-13-ref
+++ /dev/null
@@ -1,49 +0,0 @@
-wyckoffs:
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
-- "g"
diff --git a/test/functional/python/si_prim.yaml b/test/functional/python/si_prim.yaml
new file mode 100644
index 000000000..a1979762b
--- /dev/null
+++ b/test/functional/python/si_prim.yaml
@@ -0,0 +1,10 @@
+unitcell:
+  lattice:
+  - [     0.000000000000000,     2.800000000000000,     2.800000000000000 ]
+  - [     2.800000000000000,     0.000000000000000,     2.800000000000000 ]
+  - [     2.800000000000000,     2.800000000000000,     0.000000000000000 ]
+  points:
+  - number: 1
+    coordinates: [  0.875000000000000,  0.875000000000000,  0.875000000000000 ]
+  - number: 1
+    coordinates: [  0.125000000000000,  0.125000000000000,  0.125000000000000 ]
diff --git a/test/functional/python/test_benchmark.py b/test/functional/python/test_benchmark.py
index a8d8ec0e8..1ce8288bb 100644
--- a/test/functional/python/test_benchmark.py
+++ b/test/functional/python/test_benchmark.py
@@ -1,25 +1,24 @@
 from __future__ import annotations
 
-from pathlib import Path
-from typing import Callable
+from typing import TYPE_CHECKING
 
 import pytest
 from spglib import get_symmetry_dataset
 
+if TYPE_CHECKING:
+    from conftest import CrystalData
+
 
 @pytest.mark.benchmark(group="space-group")
 def test_get_symmetry_dataset(
     benchmark,
-    all_filenames: list[Path],
-    read_vasp: Callable,
+    crystal_data: CrystalData,
 ):
     """Benchmarking get_symmetry_dataset on all structures under test/data."""
-    # Load all cells beforehand
-    cells = [read_vasp(fname) for fname in all_filenames]
-    print(f"Benchmark get_symmetry_dataset on {len(cells)} structures")
+    # TODO: This benchmarks individual crystal data. Is it useful?
+    print(f"Benchmark get_symmetry_dataset on {crystal_data.name} structures")
 
     def _get_symmetry_dataset_for_cells():
-        for cell in cells:
-            _ = get_symmetry_dataset(cell, symprec=1e-5)
+        _ = get_symmetry_dataset(crystal_data.cell, symprec=1e-5)
 
     benchmark.pedantic(_get_symmetry_dataset_for_cells, rounds=4)
diff --git a/test/functional/python/test_cell.py b/test/functional/python/test_cell.py
new file mode 100644
index 000000000..3a7d3aa13
--- /dev/null
+++ b/test/functional/python/test_cell.py
@@ -0,0 +1,7 @@
+import pytest
+from spglib.spglib import _expand_cell
+
+
+def test_expand_cell():
+    with pytest.raises(TypeError, match="cell has to be a tuple of 3 or 4 elements."):
+        _expand_cell(([], [], [], [], []))
diff --git a/test/functional/python/test_change_of_basis.py b/test/functional/python/test_change_of_basis.py
index c5c9e8a61..d2d577dd1 100644
--- a/test/functional/python/test_change_of_basis.py
+++ b/test/functional/python/test_change_of_basis.py
@@ -1,152 +1,62 @@
-import os
-import unittest
+from __future__ import annotations
 
 import numpy as np
-from spglib import get_symmetry, get_symmetry_dataset, get_symmetry_from_database
-from vasp import read_vasp
-
-data_dir = os.path.dirname(os.path.abspath(__file__))
-
-dirnames = (
-    "cubic",
-    "hexagonal",
-    "monoclinic",
-    "orthorhombic",
-    "tetragonal",
-    "triclinic",
-    "trigonal",
-    "distorted",
-    "virtual_structure",
-)
-
-
-class TestChangeOfBasis(unittest.TestCase):
-    def setUp(self):
-        self._filenames = []
-        self._datasets = []
-        self._cells = []
-        self._symprecs = []
-        for d in dirnames:
-            dirname = os.path.join(data_dir, "data", d)
-            filenames = os.listdir(dirname)
-            self._filenames += [os.path.join(dirname, fname) for fname in filenames]
-
-        for fname in self._filenames:
-            cell = read_vasp(fname)
-            if "distorted" in fname:
-                symprec = 1e-1
-            else:
-                symprec = 1e-5
-            self._datasets.append(get_symmetry_dataset(cell, symprec=symprec))
-            self._cells.append(cell)
-            self._symprecs.append(symprec)
-
-    def tearDown(self):
-        pass
-
-    def test_change_of_basis(self):
-        for fname, dataset, cell, symprec in zip(
-            self._filenames,
-            self._datasets,
-            self._cells,
-            self._symprecs,
-        ):
-            # std_lat = dataset["std_lattice"]
-            std_pos = dataset["std_positions"]
-            tmat = dataset["transformation_matrix"]
-            orig_shift = dataset["origin_shift"]
-            lat = np.dot(cell[0].T, np.linalg.inv(tmat))
-            pos = np.dot(cell[1], tmat.T) + orig_shift
-            for p in pos:
-                diff = std_pos - p
-                diff -= np.rint(diff)
-                diff = np.dot(diff, lat.T)
-                delta = np.sqrt((diff**2).sum(axis=1))
-                indices = np.where(delta < symprec)[0]
-                self.assertEqual(len(indices), 1, msg=("multi: %s %s" % (p, indices)))
-
-    def test_std_symmetry(self):
-        for fname, dataset, cell, symprec in zip(
-            self._filenames,
-            self._datasets,
-            self._cells,
-            self._symprecs,
-        ):
-            symmetry = get_symmetry_from_database(dataset["hall_number"])
-            std_pos = dataset["std_positions"]
-
-            # for r, t in zip(symmetry['rotations'], symmetry['translations']):
-            #     for rp in (np.dot(std_pos, r.T) + t):
-            #         diff = std_pos - rp
-            #         diff -= np.rint(diff)
-            #         num_match = len(np.where(abs(diff).sum(axis=1) < 1e-3)[0])
-            #         self.assertEqual(num_match, 1, msg="%s" % fname)
-
-            # Equivalent above by numpy hack
-            # 15 sec on macOS 2.3 GHz Intel Core i5 (4times faster than above)
-            rot = symmetry["rotations"]
-            trans = symmetry["translations"]
-            # (n_sym, 3, n_atom)
-            rot_pos = np.dot(rot, std_pos.T) + trans[:, :, None]
-            for p in std_pos:
-                diff = rot_pos - p[None, :, None]
-                diff -= np.rint(diff)
-                num_match = (abs(diff).sum(axis=1) < 1e-3).sum(axis=1)
-                self.assertTrue((num_match == 1).all(), msg="%s" % fname)
-
-    def test_std_rotation(self):
-        for fname, dataset, cell, symprec in zip(
-            self._filenames,
-            self._datasets,
-            self._cells,
-            self._symprecs,
-        ):
-            std_lat = dataset["std_lattice"]
-            tmat = dataset["transformation_matrix"]
-            lat = np.dot(cell[0].T, np.linalg.inv(tmat))
-            lat_rot = np.dot(dataset["std_rotation_matrix"], lat)
-            np.testing.assert_allclose(
-                std_lat,
-                lat_rot.T,
-                atol=symprec,
-                err_msg="%s" % fname,
-            )
-
-    def _test_get_symmetry(self):
-        """Caution!: This test must be executed with spglib compiled with -DSPGTEST."""
-        for fname, dataset, cell, symprec in zip(
-            self._filenames,
-            self._datasets,
-            self._cells,
-            self._symprecs,
-        ):
-            cell_spin = cell + (
-                [
-                    1,
-                ]
-                * len(cell[2]),
-            )
-            symmetry = get_symmetry(cell_spin, symprec=symprec)
-
-            self.assertEqual(
-                len(dataset["rotations"]),
-                len(symmetry["rotations"]),
-                msg=("%s" % fname),
-            )
-
-            for r, t in zip(dataset["rotations"], dataset["translations"]):
-                found = False
-                for r_, t_ in zip(symmetry["rotations"], symmetry["translations"]):
-                    if (r == r_).all():
-                        diff = t - t_
-                        diff -= np.rint(diff)
-                        if (abs(diff) < symprec).all():
-                            found = True
-                            break
-                self.assertTrue(found, msg="%s" % fname)
-
-
-if __name__ == "__main__":
-    suite = unittest.TestLoader().loadTestsFromTestCase(TestChangeOfBasis)
-    unittest.TextTestRunner(verbosity=2).run(suite)
-    # unittest.main()
+from spglib import get_symmetry_from_database
+
+
+def test_change_of_basis(crystal_data_dataset):
+    crystal_data = crystal_data_dataset["crystal_data"]
+    dataset = crystal_data_dataset["dataset"]
+    symprec = crystal_data_dataset["symprec"]
+    std_pos = dataset.std_positions
+    tmat = dataset.transformation_matrix
+    orig_shift = dataset.origin_shift
+    lat = np.dot(crystal_data.cell[0].T, np.linalg.inv(tmat))
+    pos = np.dot(crystal_data.cell[1], tmat.T) + orig_shift
+    for p in pos:
+        diff = std_pos - p
+        diff -= np.rint(diff)
+        diff = np.dot(diff, lat.T)
+        delta = np.sqrt((diff**2).sum(axis=1))
+        indices = np.where(delta < symprec)[0]
+        assert len(indices) == 1
+
+
+def test_std_symmetry(crystal_data_dataset):
+    dataset = crystal_data_dataset["dataset"]
+    symmetry = get_symmetry_from_database(dataset.hall_number)
+    std_pos = dataset.std_positions
+
+    # for r, t in zip(symmetry['rotations'], symmetry['translations']):
+    #     for rp in (np.dot(std_pos, r.T) + t):
+    #         diff = std_pos - rp
+    #         diff -= np.rint(diff)
+    #         num_match = len(np.where(abs(diff).sum(axis=1) < 1e-3)[0])
+    #         self.assertEqual(num_match, 1, msg="%s" % fname)
+
+    # Equivalent above by numpy hack
+    # 15 sec on macOS 2.3 GHz Intel Core i5 (4times faster than above)
+    rot = symmetry["rotations"]
+    trans = symmetry["translations"]
+    # (n_sym, 3, n_atom)
+    rot_pos = np.dot(rot, std_pos.T) + trans[:, :, None]
+    for p in std_pos:
+        diff = rot_pos - p[None, :, None]
+        diff -= np.rint(diff)
+        num_match = (abs(diff).sum(axis=1) < 1e-3).sum(axis=1)
+        assert all(num_match == 1)
+
+
+def test_std_rotation(crystal_data_dataset):
+    crystal_data = crystal_data_dataset["crystal_data"]
+    dataset = crystal_data_dataset["dataset"]
+    symprec = crystal_data_dataset["symprec"]
+    std_lat = dataset.std_lattice
+    tmat = dataset.transformation_matrix
+    lat = np.dot(crystal_data.cell[0].T, np.linalg.inv(tmat))
+    lat_rot = np.dot(dataset.std_rotation_matrix, lat)
+    np.testing.assert_allclose(
+        std_lat,
+        lat_rot.T,
+        atol=symprec,
+    )
diff --git a/test/functional/python/test_hall_number_from_symmetry.py b/test/functional/python/test_hall_number_from_symmetry.py
index d99ef45e5..f5efbaa9c 100644
--- a/test/functional/python/test_hall_number_from_symmetry.py
+++ b/test/functional/python/test_hall_number_from_symmetry.py
@@ -1,54 +1,18 @@
 """Test of get_hall_number_from_symmetry."""
-from __future__ import annotations
 
-import os
-from pathlib import Path
-from typing import Callable
+from __future__ import annotations
 
 import pytest
-from spglib import get_hall_number_from_symmetry, get_symmetry_dataset
-
-data_dir = os.path.dirname(os.path.abspath(__file__))
+from spglib import get_hall_number_from_symmetry
 
 
 @pytest.mark.filterwarnings("ignore::DeprecationWarning")
-def test_get_hall_number_from_symmetry(all_filenames: list[Path], read_vasp: Callable):
+def test_get_hall_number_from_symmetry(crystal_data_dataset):
     """Test get_hall_number_from_symmetry."""
-    for fname in all_filenames:
-        cell = read_vasp(fname)
-        if "distorted" in str(fname):
-            dataset = get_symmetry_dataset(cell, symprec=1e-1)
-            hall_number = get_hall_number_from_symmetry(
-                dataset["rotations"],
-                dataset["translations"],
-                symprec=1e-1,
-            )
-            if hall_number != dataset["hall_number"]:
-                print("%d != %d in %s" % (hall_number, dataset["hall_number"], fname))
-                ref_cell = (
-                    dataset["std_lattice"],
-                    dataset["std_positions"],
-                    dataset["std_types"],
-                )
-                dataset = get_symmetry_dataset(ref_cell, symprec=1e-5)
-                hall_number = get_hall_number_from_symmetry(
-                    dataset["rotations"],
-                    dataset["translations"],
-                    symprec=1e-5,
-                )
-                print(
-                    "Using refined cell: %d, %d in %s"
-                    % (hall_number, dataset["hall_number"], fname),
-                )
-        else:
-            dataset = get_symmetry_dataset(cell, symprec=1e-5)
-            hall_number = get_hall_number_from_symmetry(
-                dataset["rotations"],
-                dataset["translations"],
-                symprec=1e-5,
-            )
-        assert hall_number == dataset["hall_number"], "%d != %d in %s" % (
-            hall_number,
-            dataset["hall_number"],
-            fname,
-        )
+    dataset = crystal_data_dataset["dataset"]
+    hall_number = get_hall_number_from_symmetry(
+        dataset.rotations,
+        dataset.translations,
+        symprec=crystal_data_dataset["symprec"],
+    )
+    assert hall_number == dataset.hall_number
diff --git a/test/functional/python/test_layergroup.py b/test/functional/python/test_layergroup.py
deleted file mode 100644
index 6f501d176..000000000
--- a/test/functional/python/test_layergroup.py
+++ /dev/null
@@ -1,7 +0,0 @@
-from spglib import get_layergroup
-
-
-def test_MoS2(root_data_dir, read_vasp):
-    cell = read_vasp(root_data_dir / "layer" / "POSCAR-78")
-    lg = get_layergroup(cell, aperiodic_dir=2, symprec=1e-5)
-    assert lg["number"] == 78
diff --git a/test/functional/python/test_magnetic_dataset.py b/test/functional/python/test_magnetic_dataset.py
index 285a30e92..dbcabe86a 100644
--- a/test/functional/python/test_magnetic_dataset.py
+++ b/test/functional/python/test_magnetic_dataset.py
@@ -1,665 +1,718 @@
-import unittest
+from __future__ import annotations
 
 import numpy as np
 from spglib import (
+    SpglibMagneticDataset,
+    get_magnetic_spacegroup_type_from_symmetry,
     get_magnetic_symmetry,
     get_magnetic_symmetry_dataset,
     get_symmetry_dataset,
 )
 
 
-class TestMagneticDataset(unittest.TestCase):
-    def test_type1(self):
-        # 0.107_Ho2Ge2O7.mcif
-        # Type-I: 92.111 P 4abw 2nw
-        lattice = np.diag([6.8083, 6.8083, 12.3795])
-        positions = np.array(
-            [
-                [0.87664, 0.35295, 0.13499],
-                [0.14705, 0.37664, 0.38499],
-                [0.85295, 0.62336, 0.88499],
-                [0.37664, 0.14705, 0.61501],
-                [0.62336, 0.85295, 0.11501],
-                [0.12336, 0.64705, 0.63499],
-                [0.35295, 0.87664, 0.86501],
-                [0.64705, 0.12336, 0.36501],
-            ],
-        )
-        numbers = [0, 0, 0, 0, 0, 0, 0, 0]
-        magmoms = np.array(
-            [
-                [1.67, -8.9, 0.0],
-                [8.9, 1.67, 0.0],
-                [-8.9, -1.67, 0.0],
-                [1.67, 8.9, 0.0],
-                [-1.67, -8.9, 0.0],
-                [-1.67, 8.9, 0.0],
-                [-8.9, 1.67, 0.0],
-                [8.9, -1.67, 0.0],
-            ],
-        )
-
-        dataset = get_magnetic_symmetry_dataset((lattice, positions, numbers, magmoms))
-        assert dataset["hall_number"] == 369
-        assert dataset["msg_type"] == 1
-        assert dataset["uni_number"] == 771  # BNS=92.111
-        # all dataset['time_reversals'] should be False
-        assert not np.any(dataset["time_reversals"])
-
-    def test_type3(self):
-        # MAGNDATA 0.101_Mn2GeO4.mcif
-        # Type-III
-        # BNS: Pn'm'a" (62.446)
-        # MHall: -P 2ac 2n'
-        lattice = np.array(
-            [
-                [1.06949000e01, 0.00000000e00, 0.00000000e00],
-                [3.84998337e-16, 6.28750000e00, 0.00000000e00],
-                [3.09590711e-16, 3.09590711e-16, 5.05600000e00],
-            ],
-        )
-        positions = np.array(
-            [
-                [0.0, 0.0, 0.0],
-                [0.5, 0.0, 0.5],
-                [0.5, 0.5, 0.5],
-                [0.0, 0.5, 0.0],
-                [0.2794, 0.25, 0.9906],
-                [0.2206, 0.75, 0.4906],
-                [0.7206, 0.75, 0.0094],
-                [0.7794, 0.25, 0.5094],
-            ],
-        )
-        numbers = [0, 0, 0, 0, 0, 0, 0, 0]
-        magmoms = np.array(
-            [
-                [3.0, 0.4, 0.0],
-                [-3.0, -0.4, 0.0],
-                [-3.0, 0.4, 0.0],
-                [3.0, -0.4, 0.0],
-                [4.5, 0.0, 0.0],
-                [-4.5, 0.0, 0.0],
-                [4.5, 0.0, 0.0],
-                [-4.5, 0.0, 0.0],
-            ],
-        )
-
-        dataset = get_magnetic_symmetry_dataset((lattice, positions, numbers, magmoms))
-        assert dataset["hall_number"] == 292
-        assert dataset["msg_type"] == 3
-        assert dataset["uni_number"] == 544
-
-    def test_monoclinic(self):
-        # MAGNDATA 0.103_Mn2GeO4.mcif
-        # Type-I
-        # unique axis-c
-        a = 10.69260000
-        b = 6.28510000
-        c = 5.05570000
-        lattice = np.diag([a, b, c])
-        positions = np.array(
-            [
-                [0.00000000, 0.00000000, 0.00000000],
-                [0.50000000, 0.00000000, 0.50000000],
-                [0.00000000, 0.50000000, 0.00000000],
-                [0.50000000, 0.50000000, 0.50000000],
-                [0.27940000, 0.25000000, 0.99030000],
-                [0.22060000, 0.75000000, 0.49030000],
-                [0.72060000, 0.75000000, 0.00970000],
-                [0.77940000, 0.25000000, 0.50970000],
-            ],
-        )
-        numbers = np.array([0, 0, 0, 0, 0, 0, 0, 0])
-        magmoms = np.array(
-            [
-                [1.90000000, 2.80000000, 0.30000000],
-                [-1.90000000, -2.80000000, 0.30000000],
-                [1.70000000, 2.40000000, -0.30000000],
-                [-1.70000000, -2.40000000, -0.30000000],
-                [2.90000000, 3.40000000, 0.00000000],
-                [-2.90000000, -3.40000000, 0.00000000],
-                [2.90000000, 3.40000000, 0.00000000],
-                [-2.90000000, -3.40000000, 0.00000000],
-            ],
-        )
-
-        dataset = get_magnetic_symmetry_dataset((lattice, positions, numbers, magmoms))
-        assert dataset["msg_type"] == 1
-        assert dataset["uni_number"] == 82  # BNS: 14.75
-        assert np.allclose(
-            dataset["transformation_matrix"],
-            np.array([[0, 1, 0], [0, 0, 1], [1, 0, 0]]),
-        )
-        assert np.allclose(dataset["std_rotation_matrix"], np.eye(3))
-        std_lattice_expect = np.array([[0, b, 0], [0, 0, c], [a, 0, 0]])  # unique-axis
-        assert np.allclose(dataset["std_lattice"], std_lattice_expect)
-        std_positions_expect = np.array(
-            [
-                [0.00000000, 0.00000000, 0.00000000],
-                [0.00000000, 0.50000000, 0.50000000],
-                [0.50000000, 0.00000000, 0.00000000],
-                [0.50000000, 0.50000000, 0.50000000],
-                [0.25000000, 0.99030000, 0.27940000],
-                [0.75000000, 0.49030000, 0.22060000],
-                [0.75000000, 0.00970000, 0.72060000],
-                [0.25000000, 0.50970000, 0.77940000],
-            ],
-        )
-        assert np.allclose(dataset["std_positions"], std_positions_expect)
-        assert np.allclose(dataset["std_tensors"], magmoms)
-
-    def test_centered_monoclinic(self):
-        # MAGNDATA: 0.208_TlFe1.6Se2.mcif
-        lattice = np.array(
-            [
-                [8.62700000, 0.00000000, 0.00000000],
-                [0.00000000, 8.62700000, 0.00000000],
-                [0.00000000, 0.00000000, 13.82200000],
-            ],
-        )
-        positions = np.array(
-            [
-                [0.09250000, 0.19644000, 0.24573000],
-                [0.59250000, 0.69644000, 0.74573000],
-                [0.09250000, 0.19644000, 0.75427000],
-                [0.59250000, 0.69644000, 0.25427000],
-                [0.90750000, 0.80356000, 0.24573000],
-                [0.40750000, 0.30356000, 0.74573000],
-                [0.90750000, 0.80356000, 0.75427000],
-                [0.40750000, 0.30356000, 0.25427000],
-                [0.80356000, 0.09250000, 0.24573000],
-                [0.30356000, 0.59250000, 0.74573000],
-                [0.80356000, 0.09250000, 0.75427000],
-                [0.30356000, 0.59250000, 0.25427000],
-                [0.19644000, 0.90750000, 0.24573000],
-                [0.69644000, 0.40750000, 0.74573000],
-                [0.19644000, 0.90750000, 0.75427000],
-                [0.69644000, 0.40750000, 0.25427000],
-            ],
-        )
-        numbers = np.array([0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0])
-        magmoms = np.array(
-            [
-                [2.67400000, -1.33700000, 0.00000000],
-                [2.67400000, -1.33700000, 0.00000000],
-                [-2.67400000, 1.33700000, 0.00000000],
-                [-2.67400000, 1.33700000, 0.00000000],
-                [2.67400000, -1.33700000, 0.00000000],
-                [2.67400000, -1.33700000, 0.00000000],
-                [-2.67400000, 1.33700000, 0.00000000],
-                [-2.67400000, 1.33700000, 0.00000000],
-                [2.67400000, -1.33700000, 0.00000000],
-                [2.67400000, -1.33700000, 0.00000000],
-                [-2.67400000, 1.33700000, 0.00000000],
-                [-2.67400000, 1.33700000, 0.00000000],
-                [2.67400000, -1.33700000, 0.00000000],
-                [2.67400000, -1.33700000, 0.00000000],
-                [-2.67400000, 1.33700000, 0.00000000],
-                [-2.67400000, 1.33700000, 0.00000000],
-            ],
-        )
-
-        dataset = get_magnetic_symmetry_dataset((lattice, positions, numbers, magmoms))
-        assert dataset["uni_number"] == 67
-
-    def test_trigonal(self):
-        # MAGNDATA: 0.108_Mn3Ir.mcif
-        # hall_number=459 (166:R)
-        # Type-III, BNS: 166.101
-        lattice = np.array(
-            [
-                [3.77000000, 0.00000000, 0.00000000],
-                [0.00000000, 3.77000000, 0.00000000],
-                [0.00000000, 0.00000000, 3.77000000],
-            ],
-        )
-        positions = np.array(
-            [
-                [0.00000000, 0.00000000, 0.00000000],
-                [0.00000000, 0.50000000, 0.50000000],
-                [0.50000000, 0.00000000, 0.50000000],
-                [0.50000000, 0.50000000, 0.00000000],
-            ],
-        )
-        numbers = np.array([0, 1, 1, 1])
-        magmoms = np.array(
-            [
-                [0.00000000, 0.00000000, 0.00000000],
-                [2.00000000, -1.00000000, -1.00000000],
-                [-1.00000000, 2.00000000, -1.00000000],
-                [-1.00000000, -1.00000000, 2.00000000],
-            ],
-        )
-
-        dataset = get_magnetic_symmetry_dataset((lattice, positions, numbers, magmoms))
-        assert dataset["uni_number"] == 1331
-        assert dataset["hall_number"] == 458  # choose hexagonal axes in default
-        assert dataset["msg_type"] == 3
-        assert len(dataset["time_reversals"]) == 12
-        # Use hexagonal axes for standardized cell
-        assert np.around(1 / np.linalg.det(dataset["transformation_matrix"])) == 3
-        assert dataset["std_positions"].shape[0] == positions.shape[0] * 3
-        assert dataset["std_types"].shape[0] == numbers.shape[0] * 3
-        assert dataset["std_tensors"].shape[0] == magmoms.shape[0] * 3
-
-        # Test hR with the standardized cell
-        std_cell = (
-            dataset["std_lattice"],
-            dataset["std_positions"],
-            dataset["std_types"],
-            dataset["std_tensors"],
-        )
-        dataset2 = get_magnetic_symmetry_dataset(std_cell)
-        assert dataset2["uni_number"] == 1331
-        assert dataset2["hall_number"] == 458
-        assert dataset2["n_operations"] == 12 * 3
-        assert np.isclose(
-            np.linalg.det(dataset2["primitive_lattice"]),
-            np.linalg.det(lattice),
-        )
-
-    def test_conventional(self):
-        # MAGNDATA: 0.110_Cr2O3.mcif
-        # BNS: 15.87, MHall: C 2yc' -1'
-        lattice = np.array(
-            [
-                [4.95700000, 0.00000000, 0.00000000],
-                [-2.47850000, 4.29288793, 0.00000000],
-                [0.00000000, 0.00000000, 13.59230000],
-            ],
-        )
-        positions = np.array(
-            [
-                [0.00000000, 0.00000000, 0.34751000],
-                [0.33333333, 0.66666667, 0.01417667],
-                [0.66666667, 0.33333333, 0.68084333],
-                [0.33333333, 0.66666667, 0.51417667],
-                [0.66666667, 0.33333333, 0.18084333],
-                [0.00000000, 0.00000000, 0.84751000],
-                [0.33333333, 0.66666667, 0.81915667],
-                [0.00000000, 0.00000000, 0.15249000],
-                [0.66666667, 0.33333333, 0.48582333],
-                [0.00000000, 0.00000000, 0.65249000],
-                [0.66666667, 0.33333333, 0.98582333],
-                [0.33333333, 0.66666667, 0.31915667],
-                [0.30570000, 0.00000000, 0.25000000],
-                [0.63903333, 0.66666667, 0.91666667],
-                [0.97236667, 0.33333333, 0.58333333],
-                [0.02763333, 0.66666667, 0.41666667],
-                [0.36096667, 0.33333333, 0.08333333],
-                [0.69430000, 0.00000000, 0.75000000],
-            ],
-        )
-        numbers = np.array([0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 1, 1, 1, 1, 1])
-        magmoms = np.array(
-            [
-                [-1.00000000, 0.00000000, 0.00000000],
-                [-1.00000000, 0.00000000, 0.00000000],
-                [-1.00000000, 0.00000000, 0.00000000],
-                [-1.00000000, 0.00000000, 0.00000000],
-                [-1.00000000, 0.00000000, 0.00000000],
-                [-1.00000000, 0.00000000, 0.00000000],
-                [1.00000000, 0.00000000, 0.00000000],
-                [1.00000000, 0.00000000, 0.00000000],
-                [1.00000000, 0.00000000, 0.00000000],
-                [1.00000000, 0.00000000, 0.00000000],
-                [1.00000000, 0.00000000, 0.00000000],
-                [1.00000000, 0.00000000, 0.00000000],
-                [0.00000000, 0.00000000, 0.00000000],
-                [0.00000000, 0.00000000, 0.00000000],
-                [0.00000000, 0.00000000, 0.00000000],
-                [0.00000000, 0.00000000, 0.00000000],
-                [0.00000000, 0.00000000, 0.00000000],
-                [0.00000000, 0.00000000, 0.00000000],
-            ],
-        )
-
-        dataset = get_magnetic_symmetry_dataset((lattice, positions, numbers, magmoms))
-        assert dataset["uni_number"] == 94
-        assert dataset["hall_number"] == 90
-        assert dataset["rotations"].shape[0] == 12
-        # Original hP setting with 18 atoms are converted to mS
-        # with 12 (= 18 / 3 * 2) atoms
-        assert dataset["n_std_atoms"] == 12
-
-    def test_type4(self):
-        # MAGNDATA: 0.651_Er3Cu4Sn4.mcif
-        # _space_group_magn.number_BNS  12.63
-        lattice = np.array(
-            [
-                [16.08310000, 0.00000000, 0.00000000],
-                [0.00000000, 4.38870000, 0.00000000],
-                [-5.97205829, 0.00000000, 12.38135828],
-            ],
-        )
-        positions = np.array(
-            [
-                [0.00000000, 0.00000000, 0.25000000],
-                [0.50000000, 0.50000000, 0.25000000],
-                [0.00000000, 0.00000000, 0.75000000],
-                [0.50000000, 0.50000000, 0.75000000],
-                [0.12900000, 0.00000000, 0.05850000],
-                [0.62900000, 0.50000000, 0.05850000],
-                [0.12900000, 0.00000000, 0.55850000],
-                [0.62900000, 0.50000000, 0.55850000],
-                [0.87100000, 0.00000000, 0.44150000],
-                [0.37100000, 0.50000000, 0.44150000],
-                [0.87100000, 0.00000000, 0.94150000],
-                [0.37100000, 0.50000000, 0.94150000],
-            ],
-        )
-        numbers = np.array([0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0])
-        magmoms = np.array(
-            [
-                [0.00000000, 8.86000000, 0.00000000],
-                [0.00000000, 8.86000000, 0.00000000],
-                [-0.00000000, -8.86000000, 0.00000000],
-                [-0.00000000, -8.86000000, 0.00000000],
-                [0.00000000, 0.00000000, 0.00000000],
-                [0.00000000, 0.00000000, 0.00000000],
-                [0.00000000, 0.00000000, 0.00000000],
-                [0.00000000, 0.00000000, 0.00000000],
-                [0.00000000, 0.00000000, 0.00000000],
-                [0.00000000, 0.00000000, 0.00000000],
-                [0.00000000, 0.00000000, 0.00000000],
-                [0.00000000, 0.00000000, 0.00000000],
-            ],
-        )
-        dataset = get_magnetic_symmetry_dataset((lattice, positions, numbers, magmoms))
-
-        assert dataset["uni_number"] == 70
-        assert dataset["hall_number"] == 63
-        assert dataset["msg_type"] == 4
-
-    def test_nonstandard_setting(self):
-        # MAGNDATA: 0.131_Mn\(N\(CN2\)\)2.mcif
-        # BNS: 58.398
-        lattice = np.array(
-            [
-                [6.10960000, 0.00000000, 0.00000000],
-                [0.00000000, 7.25550000, 0.00000000],
-                [0.00000000, 0.00000000, 7.57080000],
-            ],
-        )
-        positions = np.array(
-            [
-                [0.00000000, 0.00000000, 0.00000000],
-                [0.50000000, 0.50000000, 0.50000000],
-                [0.27320000, 0.85790000, 0.35200000],
-                [0.22680000, 0.35790000, 0.14800000],
-                [0.72680000, 0.14210000, 0.64800000],
-                [0.77320000, 0.64210000, 0.85200000],
-                [0.77320000, 0.64210000, 0.14800000],
-                [0.72680000, 0.14210000, 0.35200000],
-                [0.22680000, 0.35790000, 0.85200000],
-                [0.27320000, 0.85790000, 0.64800000],
-            ],
-        )
-        numbers = np.array([0, 0, 1, 1, 1, 1, 1, 1, 1, 1])
-        magmoms = np.array(
-            [
-                [5.01000000, 0.00000000, 0.00000000],
-                [-5.01000000, 0.00000000, 0.00000000],
-                [0.00000000, 0.00000000, 0.00000000],
-                [0.00000000, 0.00000000, 0.00000000],
-                [0.00000000, 0.00000000, 0.00000000],
-                [0.00000000, 0.00000000, 0.00000000],
-                [0.00000000, 0.00000000, 0.00000000],
-                [0.00000000, 0.00000000, 0.00000000],
-                [0.00000000, 0.00000000, 0.00000000],
-                [0.00000000, 0.00000000, 0.00000000],
-            ],
-        )
-
-        dataset = get_magnetic_symmetry_dataset((lattice, positions, numbers, magmoms))
-        assert dataset["uni_number"] == 496
-        assert dataset["msg_type"] == 3
-
-    def test_nonstandard_setting2(self):
-        # MAGNDATA: 0.129_Cu3Mo2O9.mcif
-        # _space_group_magn.number_BNS  19.27
-        lattice = np.array(
-            [
-                [7.64760000, 0.00000000, 0.00000000],
-                [0.00000000, 6.88550000, 0.00000000],
-                [0.00000000, 0.00000000, 14.60580000],
-            ],
-        )
-        positions = np.array(
-            [
-                [0.00000000, 0.00000000, 0.00000000],
-                [0.00000000, 0.50000000, 0.00000000],
-                [0.50000000, 0.50000000, 0.50000000],
-                [0.50000000, 0.00000000, 0.50000000],
-                [0.33860000, 0.25000000, 0.64260000],
-                [0.66140000, 0.75000000, 0.35740000],
-                [0.83860000, 0.25000000, 0.85740000],
-                [0.16140000, 0.75000000, 0.14260000],
-                [0.20550000, 0.25000000, 0.43720000],
-                [0.79450000, 0.75000000, 0.56280000],
-                [0.70550000, 0.25000000, 0.06280000],
-                [0.29450000, 0.75000000, 0.93720000],
-            ],
-        )
-        numbers = np.array([0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0])
-        magmoms = np.array(
-            [
-                [0.70000000, 0.00000000, 0.70000000],
-                [-0.70000000, -0.00000000, -0.70000000],
-                [-0.70000000, 0.00000000, 0.70000000],
-                [0.70000000, -0.00000000, -0.70000000],
-                [0.00000000, 0.00000000, 0.00000000],
-                [0.00000000, 0.00000000, 0.00000000],
-                [0.00000000, 0.00000000, 0.00000000],
-                [0.00000000, 0.00000000, 0.00000000],
-                [0.70000000, 0.00000000, 0.70000000],
-                [-0.70000000, -0.00000000, -0.70000000],
-                [-0.70000000, 0.00000000, 0.70000000],
-                [0.70000000, -0.00000000, -0.70000000],
-            ],
-        )
-
-        dataset = get_magnetic_symmetry_dataset((lattice, positions, numbers, magmoms))
-        assert dataset["uni_number"] == 125
-
-    def test_nonstandard_setting3(self):
-        lattice = np.array(
-            [
-                [19.27760000, 0.00000000, 0.00000000],
-                [0.00000000, 9.24090000, 0.00000000],
-                [0.00000000, 0.00000000, 5.46760000],
-            ],
-        )
-        positions = np.array(
-            [
-                [0.12280000, 0.34560000, 0.35920000],
-                [0.37720000, 0.65440000, 0.85920000],
-                [0.37720000, 0.84560000, 0.35920000],
-                [0.12280000, 0.15440000, 0.85920000],
-                [0.62280000, 0.15440000, 0.64080000],
-                [0.87720000, 0.84560000, 0.14080000],
-                [0.87720000, 0.65440000, 0.64080000],
-                [0.62280000, 0.34560000, 0.14080000],
-                [0.37770000, 0.48180000, 0.34870000],
-                [0.12230000, 0.51820000, 0.84870000],
-                [0.12230000, 0.98180000, 0.34870000],
-                [0.37770000, 0.01820000, 0.84870000],
-                [0.87770000, 0.01820000, 0.65130000],
-                [0.62230000, 0.98180000, 0.15130000],
-                [0.62230000, 0.51820000, 0.65130000],
-                [0.87770000, 0.48180000, 0.15130000],
-            ],
-        )
-        numbers = np.array([0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0])
-        magmoms = np.array(
-            [
-                [4.05000000, 0.00000000, 0.10000000],
-                [-4.05000000, 0.00000000, 0.10000000],
-                [4.05000000, -0.00000000, -0.10000000],
-                [-4.05000000, -0.00000000, -0.10000000],
-                [-4.05000000, 0.00000000, 0.10000000],
-                [4.05000000, 0.00000000, 0.10000000],
-                [-4.05000000, -0.00000000, -0.10000000],
-                [4.05000000, -0.00000000, -0.10000000],
-                [4.05000000, 0.00000000, 0.10000000],
-                [-4.05000000, 0.00000000, 0.10000000],
-                [4.05000000, -0.00000000, -0.10000000],
-                [-4.05000000, -0.00000000, -0.10000000],
-                [-4.05000000, 0.00000000, 0.10000000],
-                [4.05000000, 0.00000000, 0.10000000],
-                [-4.05000000, -0.00000000, -0.10000000],
-                [4.05000000, -0.00000000, -0.10000000],
-            ],
-        )
-
-        dataset = get_magnetic_symmetry_dataset((lattice, positions, numbers, magmoms))
-        assert dataset["uni_number"] == 533
-
-    def test_nonstandard_type4(self):
-        # MAGNDATA: 1.14_Ho2BaNiO5.mcif
-        # Non-standard centering
-        lattice = np.array(
-            [
-                [7.50910000, 0.00000000, 0.00000000],
-                [0.00000000, 5.73190000, 0.00000000],
-                [0.00000000, 0.00000000, 22.54300000],
-            ],
-        )
-        positions = np.array(
-            [
-                [0.25000000, 0.00000000, 0.10125000],
-                [0.50000000, 0.50000000, 0.85125000],
-                [0.75000000, 0.00000000, 0.60125000],
-                [0.00000000, 0.50000000, 0.35125000],
-                [0.75000000, 0.00000000, 0.10125000],
-                [0.00000000, 0.50000000, 0.85125000],
-                [0.50000000, 0.50000000, 0.35125000],
-                [0.25000000, 0.00000000, 0.60125000],
-                [0.75000000, 0.00000000, 0.39875000],
-                [0.50000000, 0.50000000, 0.64875000],
-                [0.25000000, 0.00000000, 0.89875000],
-                [0.00000000, 0.50000000, 0.14875000],
-                [0.25000000, 0.00000000, 0.39875000],
-                [0.00000000, 0.50000000, 0.64875000],
-                [0.50000000, 0.50000000, 0.14875000],
-                [0.75000000, 0.00000000, 0.89875000],
-                [0.00000000, 0.00000000, 0.00000000],
-                [0.25000000, 0.50000000, 0.75000000],
-                [0.50000000, 0.00000000, 0.50000000],
-                [0.75000000, 0.50000000, 0.25000000],
-                [0.50000000, 0.00000000, 0.00000000],
-                [0.75000000, 0.50000000, 0.75000000],
-                [0.25000000, 0.50000000, 0.25000000],
-                [0.00000000, 0.00000000, 0.50000000],
-            ],
-        )
-        numbers = np.array(
-            [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 1, 1, 1, 1, 1, 1, 1],
-        )
-        magmoms = np.array(
-            [
-                [0.12000000, 0.00000000, 9.06000000],
-                [0.12000000, 0.00000000, 9.06000000],
-                [0.12000000, 0.00000000, 9.06000000],
-                [0.12000000, 0.00000000, 9.06000000],
-                [-0.12000000, -0.00000000, -9.06000000],
-                [-0.12000000, -0.00000000, -9.06000000],
-                [-0.12000000, -0.00000000, -9.06000000],
-                [-0.12000000, -0.00000000, -9.06000000],
-                [-0.12000000, -0.00000000, -9.06000000],
-                [-0.12000000, -0.00000000, -9.06000000],
-                [-0.12000000, -0.00000000, -9.06000000],
-                [-0.12000000, -0.00000000, -9.06000000],
-                [0.12000000, 0.00000000, 9.06000000],
-                [0.12000000, 0.00000000, 9.06000000],
-                [0.12000000, 0.00000000, 9.06000000],
-                [0.12000000, 0.00000000, 9.06000000],
-                [0.58000000, -0.00000000, -1.26000000],
-                [0.58000000, -0.00000000, -1.26000000],
-                [0.58000000, -0.00000000, -1.26000000],
-                [0.58000000, -0.00000000, -1.26000000],
-                [-0.58000000, 0.00000000, 1.26000000],
-                [-0.58000000, 0.00000000, 1.26000000],
-                [-0.58000000, 0.00000000, 1.26000000],
-                [-0.58000000, 0.00000000, 1.26000000],
-            ],
-        )
-
-        dataset = get_magnetic_symmetry_dataset((lattice, positions, numbers, magmoms))
-        assert dataset["uni_number"] == 97
-
-    def test_std_rotation(self):
-        # Cmce
-        rigid_rotation = np.array(
-            [
-                [1 / np.sqrt(2), -1 / np.sqrt(2), 0],
-                [1 / np.sqrt(2), 1 / np.sqrt(2), 0],
-                [0, 0, 1],
-            ],
-        )
-        a = 7.17851431
-        b = 3.99943947
-        c = 8.57154746
-        lattice = np.diag([a, b, c]) @ rigid_rotation.T
-        positions = [
-            [0.0, 0.84688439, 0.1203133],
-            [0.0, 0.65311561, 0.6203133],
-            [0.0, 0.34688439, 0.3796867],
-            [0.0, 0.15311561, 0.8796867],
-            [0.5, 0.34688439, 0.1203133],
-            [0.5, 0.15311561, 0.6203133],
-            [0.5, 0.84688439, 0.3796867],
-            [0.5, 0.65311561, 0.8796867],
-        ]
-        numbers = [
-            35,
-        ] * len(positions)
-        dataset_sg = get_symmetry_dataset((lattice, positions, numbers))
-        assert np.allclose(dataset_sg["std_lattice"], np.diag([a, b, c]))
-        assert np.allclose(dataset_sg["transformation_matrix"], np.eye(3))
-        assert np.allclose(dataset_sg["std_rotation_matrix"], rigid_rotation.T)
-
-        magmoms = [1.0] * len(positions)
-        dataset_msg = get_symmetry_dataset((lattice, positions, numbers, magmoms))
-        assert np.allclose(dataset_msg["std_lattice"], np.diag([a, b, c]))
-        assert np.allclose(dataset_msg["transformation_matrix"], np.eye(3))
-        assert np.allclose(dataset_msg["std_rotation_matrix"], rigid_rotation.T)
-
-    def test_primitive_lattice(self):
-        # https://github.com/spglib/spglib/issues/370
-        lattice = np.array(
-            [
-                [10.6949, 0, 0],
-                [0, 6.2875, 0],
-                [0, 0, 5.056],
-            ],
-        )
-        positions = np.array(
-            [
-                [0.0, 0.0, 0.0],
-                [0.5, 0.0, 0.5],
-                [0.5, 0.5, 0.5],
-                [0.0, 0.5, 0.0],
-            ],
-        )
-        numbers = [0, 0, 0, 0]
-        magmoms = np.array(
-            [
-                [3.0, 0.4, 0.0],
-                [-3.0, -0.4, 0.0],
-                [-3.0, 0.4, 0.0],
-                [3.0, -0.4, 0.0],
-            ],
-        )
-        primitive_lattice1 = get_magnetic_symmetry_dataset(
-            (lattice, positions, numbers, magmoms),
-        )["primitive_lattice"]
-        primitive_lattice2 = get_magnetic_symmetry(
-            (lattice, positions, numbers, magmoms),
-        )["primitive_lattice"]
-        assert np.allclose(primitive_lattice1, primitive_lattice2)
-
-
-if __name__ == "__main__":
-    suite = unittest.TestLoader().loadTestsFromTestCase(TestMagneticDataset)
-    unittest.TextTestRunner(verbosity=2).run(suite)
+def _check_magnetic_spacegroup_type(
+    dataset: SpglibMagneticDataset, lattice: np.ndarray, uni_number: int
+):
+    msg_type = get_magnetic_spacegroup_type_from_symmetry(
+        rotations=dataset.rotations,
+        translations=dataset.translations,
+        time_reversals=dataset.time_reversals,
+        lattice=lattice,
+    )
+    assert msg_type.uni_number == uni_number
+
+
+def test_type1():
+    # 0.107_Ho2Ge2O7.mcif
+    # Type-I: 92.111 P 4abw 2nw
+    lattice = np.diag([6.8083, 6.8083, 12.3795])
+    positions = np.array(
+        [
+            [0.87664, 0.35295, 0.13499],
+            [0.14705, 0.37664, 0.38499],
+            [0.85295, 0.62336, 0.88499],
+            [0.37664, 0.14705, 0.61501],
+            [0.62336, 0.85295, 0.11501],
+            [0.12336, 0.64705, 0.63499],
+            [0.35295, 0.87664, 0.86501],
+            [0.64705, 0.12336, 0.36501],
+        ],
+    )
+    numbers = [0, 0, 0, 0, 0, 0, 0, 0]
+    magmoms = np.array(
+        [
+            [1.67, -8.9, 0.0],
+            [8.9, 1.67, 0.0],
+            [-8.9, -1.67, 0.0],
+            [1.67, 8.9, 0.0],
+            [-1.67, -8.9, 0.0],
+            [-1.67, 8.9, 0.0],
+            [-8.9, 1.67, 0.0],
+            [8.9, -1.67, 0.0],
+        ],
+    )
+
+    dataset = get_magnetic_symmetry_dataset((lattice, positions, numbers, magmoms))
+    uni_number = 771  # BNS=92.111
+    assert dataset.hall_number == 369
+    assert dataset.msg_type == 1
+    assert dataset.uni_number == uni_number
+    # all dataset['time_reversals'] should be False
+    assert not np.any(dataset.time_reversals)
+
+    _check_magnetic_spacegroup_type(dataset, lattice, uni_number)
+
+
+def test_type3():
+    # MAGNDATA 0.101_Mn2GeO4.mcif
+    # Type-III
+    # BNS: Pn'm'a" (62.446)
+    # MHall: -P 2ac 2n'
+    lattice = np.array(
+        [
+            [1.06949000e01, 0.00000000e00, 0.00000000e00],
+            [3.84998337e-16, 6.28750000e00, 0.00000000e00],
+            [3.09590711e-16, 3.09590711e-16, 5.05600000e00],
+        ],
+    )
+    positions = np.array(
+        [
+            [0.0, 0.0, 0.0],
+            [0.5, 0.0, 0.5],
+            [0.5, 0.5, 0.5],
+            [0.0, 0.5, 0.0],
+            [0.2794, 0.25, 0.9906],
+            [0.2206, 0.75, 0.4906],
+            [0.7206, 0.75, 0.0094],
+            [0.7794, 0.25, 0.5094],
+        ],
+    )
+    numbers = [0, 0, 0, 0, 0, 0, 0, 0]
+    magmoms = np.array(
+        [
+            [3.0, 0.4, 0.0],
+            [-3.0, -0.4, 0.0],
+            [-3.0, 0.4, 0.0],
+            [3.0, -0.4, 0.0],
+            [4.5, 0.0, 0.0],
+            [-4.5, 0.0, 0.0],
+            [4.5, 0.0, 0.0],
+            [-4.5, 0.0, 0.0],
+        ],
+    )
+
+    dataset = get_magnetic_symmetry_dataset((lattice, positions, numbers, magmoms))
+    uni_number = 544
+    assert dataset.hall_number == 292
+    assert dataset.msg_type == 3
+    assert dataset.uni_number == uni_number
+
+    _check_magnetic_spacegroup_type(dataset, lattice, uni_number)
+
+
+def test_monoclinic():
+    # MAGNDATA 0.103_Mn2GeO4.mcif
+    # Type-I
+    # unique axis-c
+    a = 10.69260000
+    b = 6.28510000
+    c = 5.05570000
+    lattice = np.diag([a, b, c])
+    positions = np.array(
+        [
+            [0.00000000, 0.00000000, 0.00000000],
+            [0.50000000, 0.00000000, 0.50000000],
+            [0.00000000, 0.50000000, 0.00000000],
+            [0.50000000, 0.50000000, 0.50000000],
+            [0.27940000, 0.25000000, 0.99030000],
+            [0.22060000, 0.75000000, 0.49030000],
+            [0.72060000, 0.75000000, 0.00970000],
+            [0.77940000, 0.25000000, 0.50970000],
+        ],
+    )
+    numbers = np.array([0, 0, 0, 0, 0, 0, 0, 0])
+    magmoms = np.array(
+        [
+            [1.90000000, 2.80000000, 0.30000000],
+            [-1.90000000, -2.80000000, 0.30000000],
+            [1.70000000, 2.40000000, -0.30000000],
+            [-1.70000000, -2.40000000, -0.30000000],
+            [2.90000000, 3.40000000, 0.00000000],
+            [-2.90000000, -3.40000000, 0.00000000],
+            [2.90000000, 3.40000000, 0.00000000],
+            [-2.90000000, -3.40000000, 0.00000000],
+        ],
+    )
+
+    dataset = get_magnetic_symmetry_dataset((lattice, positions, numbers, magmoms))
+    uni_number = 82  # BNS: 14.75
+    assert dataset.msg_type == 1
+    assert dataset.uni_number == uni_number
+    assert np.allclose(
+        dataset.transformation_matrix,
+        np.array([[0, 1, 0], [0, 0, 1], [1, 0, 0]]),
+    )
+    assert np.allclose(dataset.std_rotation_matrix, np.eye(3))
+    std_lattice_expect = np.array([[0, b, 0], [0, 0, c], [a, 0, 0]])  # unique-axis
+    assert np.allclose(dataset.std_lattice, std_lattice_expect)
+    std_positions_expect = np.array(
+        [
+            [0.00000000, 0.00000000, 0.00000000],
+            [0.00000000, 0.50000000, 0.50000000],
+            [0.50000000, 0.00000000, 0.00000000],
+            [0.50000000, 0.50000000, 0.50000000],
+            [0.25000000, 0.99030000, 0.27940000],
+            [0.75000000, 0.49030000, 0.22060000],
+            [0.75000000, 0.00970000, 0.72060000],
+            [0.25000000, 0.50970000, 0.77940000],
+        ],
+    )
+    assert np.allclose(dataset.std_positions, std_positions_expect)
+    assert np.allclose(dataset.std_tensors, magmoms)
+
+    _check_magnetic_spacegroup_type(dataset, lattice, uni_number)
+
+
+def test_centered_monoclinic():
+    # MAGNDATA: 0.208_TlFe1.6Se2.mcif
+    lattice = np.array(
+        [
+            [8.62700000, 0.00000000, 0.00000000],
+            [0.00000000, 8.62700000, 0.00000000],
+            [0.00000000, 0.00000000, 13.82200000],
+        ],
+    )
+    positions = np.array(
+        [
+            [0.09250000, 0.19644000, 0.24573000],
+            [0.59250000, 0.69644000, 0.74573000],
+            [0.09250000, 0.19644000, 0.75427000],
+            [0.59250000, 0.69644000, 0.25427000],
+            [0.90750000, 0.80356000, 0.24573000],
+            [0.40750000, 0.30356000, 0.74573000],
+            [0.90750000, 0.80356000, 0.75427000],
+            [0.40750000, 0.30356000, 0.25427000],
+            [0.80356000, 0.09250000, 0.24573000],
+            [0.30356000, 0.59250000, 0.74573000],
+            [0.80356000, 0.09250000, 0.75427000],
+            [0.30356000, 0.59250000, 0.25427000],
+            [0.19644000, 0.90750000, 0.24573000],
+            [0.69644000, 0.40750000, 0.74573000],
+            [0.19644000, 0.90750000, 0.75427000],
+            [0.69644000, 0.40750000, 0.25427000],
+        ],
+    )
+    numbers = np.array([0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0])
+    magmoms = np.array(
+        [
+            [2.67400000, -1.33700000, 0.00000000],
+            [2.67400000, -1.33700000, 0.00000000],
+            [-2.67400000, 1.33700000, 0.00000000],
+            [-2.67400000, 1.33700000, 0.00000000],
+            [2.67400000, -1.33700000, 0.00000000],
+            [2.67400000, -1.33700000, 0.00000000],
+            [-2.67400000, 1.33700000, 0.00000000],
+            [-2.67400000, 1.33700000, 0.00000000],
+            [2.67400000, -1.33700000, 0.00000000],
+            [2.67400000, -1.33700000, 0.00000000],
+            [-2.67400000, 1.33700000, 0.00000000],
+            [-2.67400000, 1.33700000, 0.00000000],
+            [2.67400000, -1.33700000, 0.00000000],
+            [2.67400000, -1.33700000, 0.00000000],
+            [-2.67400000, 1.33700000, 0.00000000],
+            [-2.67400000, 1.33700000, 0.00000000],
+        ],
+    )
+
+    dataset = get_magnetic_symmetry_dataset((lattice, positions, numbers, magmoms))
+    uni_number = 67
+    assert dataset.uni_number == uni_number
+
+    _check_magnetic_spacegroup_type(dataset, lattice, uni_number)
+
+
+def test_trigonal():
+    # MAGNDATA: 0.108_Mn3Ir.mcif
+    # hall_number=459 (166:R)
+    # Type-III, BNS: 166.101
+    lattice = np.array(
+        [
+            [3.77000000, 0.00000000, 0.00000000],
+            [0.00000000, 3.77000000, 0.00000000],
+            [0.00000000, 0.00000000, 3.77000000],
+        ],
+    )
+    positions = np.array(
+        [
+            [0.00000000, 0.00000000, 0.00000000],
+            [0.00000000, 0.50000000, 0.50000000],
+            [0.50000000, 0.00000000, 0.50000000],
+            [0.50000000, 0.50000000, 0.00000000],
+        ],
+    )
+    numbers = np.array([0, 1, 1, 1])
+    magmoms = np.array(
+        [
+            [0.00000000, 0.00000000, 0.00000000],
+            [2.00000000, -1.00000000, -1.00000000],
+            [-1.00000000, 2.00000000, -1.00000000],
+            [-1.00000000, -1.00000000, 2.00000000],
+        ],
+    )
+
+    dataset = get_magnetic_symmetry_dataset((lattice, positions, numbers, magmoms))
+    uni_number = 1331
+    assert dataset.uni_number == uni_number
+    assert dataset.hall_number == 458  # choose hexagonal axes in default
+    assert dataset.msg_type == 3
+    assert len(dataset.time_reversals) == 12
+    # Use hexagonal axes for standardized cell
+    assert np.around(1 / np.linalg.det(dataset.transformation_matrix)) == 3
+    assert dataset.std_positions.shape[0] == positions.shape[0] * 3
+    assert dataset.std_types.shape[0] == numbers.shape[0] * 3
+    assert dataset.std_tensors.shape[0] == magmoms.shape[0] * 3
+
+    # Test hR with the standardized cell
+    std_cell = (
+        dataset.std_lattice,
+        dataset.std_positions,
+        dataset.std_types,
+        dataset.std_tensors,
+    )
+    dataset2 = get_magnetic_symmetry_dataset(std_cell)
+    assert dataset2.uni_number == 1331
+    assert dataset2.hall_number == 458
+    assert dataset2.n_operations == 12 * 3
+    assert np.isclose(
+        np.linalg.det(dataset2.primitive_lattice),
+        np.linalg.det(lattice),
+    )
+
+    _check_magnetic_spacegroup_type(dataset, lattice, uni_number)
+
+
+def test_conventional():
+    # MAGNDATA: 0.110_Cr2O3.mcif
+    # BNS: 15.87, MHall: C 2yc' -1'
+    lattice = np.array(
+        [
+            [4.95700000, 0.00000000, 0.00000000],
+            [-2.47850000, 4.29288793, 0.00000000],
+            [0.00000000, 0.00000000, 13.59230000],
+        ],
+    )
+    positions = np.array(
+        [
+            [0.00000000, 0.00000000, 0.34751000],
+            [0.33333333, 0.66666667, 0.01417667],
+            [0.66666667, 0.33333333, 0.68084333],
+            [0.33333333, 0.66666667, 0.51417667],
+            [0.66666667, 0.33333333, 0.18084333],
+            [0.00000000, 0.00000000, 0.84751000],
+            [0.33333333, 0.66666667, 0.81915667],
+            [0.00000000, 0.00000000, 0.15249000],
+            [0.66666667, 0.33333333, 0.48582333],
+            [0.00000000, 0.00000000, 0.65249000],
+            [0.66666667, 0.33333333, 0.98582333],
+            [0.33333333, 0.66666667, 0.31915667],
+            [0.30570000, 0.00000000, 0.25000000],
+            [0.63903333, 0.66666667, 0.91666667],
+            [0.97236667, 0.33333333, 0.58333333],
+            [0.02763333, 0.66666667, 0.41666667],
+            [0.36096667, 0.33333333, 0.08333333],
+            [0.69430000, 0.00000000, 0.75000000],
+        ],
+    )
+    numbers = np.array([0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 1, 1, 1, 1, 1])
+    magmoms = np.array(
+        [
+            [-1.00000000, 0.00000000, 0.00000000],
+            [-1.00000000, 0.00000000, 0.00000000],
+            [-1.00000000, 0.00000000, 0.00000000],
+            [-1.00000000, 0.00000000, 0.00000000],
+            [-1.00000000, 0.00000000, 0.00000000],
+            [-1.00000000, 0.00000000, 0.00000000],
+            [1.00000000, 0.00000000, 0.00000000],
+            [1.00000000, 0.00000000, 0.00000000],
+            [1.00000000, 0.00000000, 0.00000000],
+            [1.00000000, 0.00000000, 0.00000000],
+            [1.00000000, 0.00000000, 0.00000000],
+            [1.00000000, 0.00000000, 0.00000000],
+            [0.00000000, 0.00000000, 0.00000000],
+            [0.00000000, 0.00000000, 0.00000000],
+            [0.00000000, 0.00000000, 0.00000000],
+            [0.00000000, 0.00000000, 0.00000000],
+            [0.00000000, 0.00000000, 0.00000000],
+            [0.00000000, 0.00000000, 0.00000000],
+        ],
+    )
+
+    dataset = get_magnetic_symmetry_dataset((lattice, positions, numbers, magmoms))
+    uni_number = 94
+    assert dataset.uni_number == uni_number
+    assert dataset.hall_number == 90
+    assert dataset.rotations.shape[0] == 12
+    # Original hP setting with 18 atoms are converted to mS
+    # with 12 (= 18 / 3 * 2) atoms
+    assert dataset.n_std_atoms == 12
+
+    _check_magnetic_spacegroup_type(dataset, lattice, uni_number)
+
+
+def test_type4():
+    # MAGNDATA: 0.651_Er3Cu4Sn4.mcif
+    # _space_group_magn.number_BNS  12.63
+    lattice = np.array(
+        [
+            [16.08310000, 0.00000000, 0.00000000],
+            [0.00000000, 4.38870000, 0.00000000],
+            [-5.97205829, 0.00000000, 12.38135828],
+        ],
+    )
+    positions = np.array(
+        [
+            [0.00000000, 0.00000000, 0.25000000],
+            [0.50000000, 0.50000000, 0.25000000],
+            [0.00000000, 0.00000000, 0.75000000],
+            [0.50000000, 0.50000000, 0.75000000],
+            [0.12900000, 0.00000000, 0.05850000],
+            [0.62900000, 0.50000000, 0.05850000],
+            [0.12900000, 0.00000000, 0.55850000],
+            [0.62900000, 0.50000000, 0.55850000],
+            [0.87100000, 0.00000000, 0.44150000],
+            [0.37100000, 0.50000000, 0.44150000],
+            [0.87100000, 0.00000000, 0.94150000],
+            [0.37100000, 0.50000000, 0.94150000],
+        ],
+    )
+    numbers = np.array([0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0])
+    magmoms = np.array(
+        [
+            [0.00000000, 8.86000000, 0.00000000],
+            [0.00000000, 8.86000000, 0.00000000],
+            [-0.00000000, -8.86000000, 0.00000000],
+            [-0.00000000, -8.86000000, 0.00000000],
+            [0.00000000, 0.00000000, 0.00000000],
+            [0.00000000, 0.00000000, 0.00000000],
+            [0.00000000, 0.00000000, 0.00000000],
+            [0.00000000, 0.00000000, 0.00000000],
+            [0.00000000, 0.00000000, 0.00000000],
+            [0.00000000, 0.00000000, 0.00000000],
+            [0.00000000, 0.00000000, 0.00000000],
+            [0.00000000, 0.00000000, 0.00000000],
+        ],
+    )
+
+    dataset = get_magnetic_symmetry_dataset((lattice, positions, numbers, magmoms))
+    uni_number = 70
+    assert dataset.uni_number == uni_number
+    assert dataset.hall_number == 63
+    assert dataset.msg_type == 4
+
+    _check_magnetic_spacegroup_type(dataset, lattice, uni_number)
+
+
+def test_nonstandard_setting():
+    # MAGNDATA: 0.131_Mn\(N\(CN2\)\)2.mcif
+    # BNS: 58.398
+    lattice = np.array(
+        [
+            [6.10960000, 0.00000000, 0.00000000],
+            [0.00000000, 7.25550000, 0.00000000],
+            [0.00000000, 0.00000000, 7.57080000],
+        ],
+    )
+    positions = np.array(
+        [
+            [0.00000000, 0.00000000, 0.00000000],
+            [0.50000000, 0.50000000, 0.50000000],
+            [0.27320000, 0.85790000, 0.35200000],
+            [0.22680000, 0.35790000, 0.14800000],
+            [0.72680000, 0.14210000, 0.64800000],
+            [0.77320000, 0.64210000, 0.85200000],
+            [0.77320000, 0.64210000, 0.14800000],
+            [0.72680000, 0.14210000, 0.35200000],
+            [0.22680000, 0.35790000, 0.85200000],
+            [0.27320000, 0.85790000, 0.64800000],
+        ],
+    )
+    numbers = np.array([0, 0, 1, 1, 1, 1, 1, 1, 1, 1])
+    magmoms = np.array(
+        [
+            [5.01000000, 0.00000000, 0.00000000],
+            [-5.01000000, 0.00000000, 0.00000000],
+            [0.00000000, 0.00000000, 0.00000000],
+            [0.00000000, 0.00000000, 0.00000000],
+            [0.00000000, 0.00000000, 0.00000000],
+            [0.00000000, 0.00000000, 0.00000000],
+            [0.00000000, 0.00000000, 0.00000000],
+            [0.00000000, 0.00000000, 0.00000000],
+            [0.00000000, 0.00000000, 0.00000000],
+            [0.00000000, 0.00000000, 0.00000000],
+        ],
+    )
+
+    dataset = get_magnetic_symmetry_dataset((lattice, positions, numbers, magmoms))
+    uni_number = 496
+    assert dataset.uni_number == uni_number
+    assert dataset.msg_type == 3
+
+    _check_magnetic_spacegroup_type(dataset, lattice, uni_number)
+
+
+def test_nonstandard_setting2():
+    # MAGNDATA: 0.129_Cu3Mo2O9.mcif
+    # _space_group_magn.number_BNS  19.27
+    lattice = np.array(
+        [
+            [7.64760000, 0.00000000, 0.00000000],
+            [0.00000000, 6.88550000, 0.00000000],
+            [0.00000000, 0.00000000, 14.60580000],
+        ],
+    )
+    positions = np.array(
+        [
+            [0.00000000, 0.00000000, 0.00000000],
+            [0.00000000, 0.50000000, 0.00000000],
+            [0.50000000, 0.50000000, 0.50000000],
+            [0.50000000, 0.00000000, 0.50000000],
+            [0.33860000, 0.25000000, 0.64260000],
+            [0.66140000, 0.75000000, 0.35740000],
+            [0.83860000, 0.25000000, 0.85740000],
+            [0.16140000, 0.75000000, 0.14260000],
+            [0.20550000, 0.25000000, 0.43720000],
+            [0.79450000, 0.75000000, 0.56280000],
+            [0.70550000, 0.25000000, 0.06280000],
+            [0.29450000, 0.75000000, 0.93720000],
+        ],
+    )
+    numbers = np.array([0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0])
+    magmoms = np.array(
+        [
+            [0.70000000, 0.00000000, 0.70000000],
+            [-0.70000000, -0.00000000, -0.70000000],
+            [-0.70000000, 0.00000000, 0.70000000],
+            [0.70000000, -0.00000000, -0.70000000],
+            [0.00000000, 0.00000000, 0.00000000],
+            [0.00000000, 0.00000000, 0.00000000],
+            [0.00000000, 0.00000000, 0.00000000],
+            [0.00000000, 0.00000000, 0.00000000],
+            [0.70000000, 0.00000000, 0.70000000],
+            [-0.70000000, -0.00000000, -0.70000000],
+            [-0.70000000, 0.00000000, 0.70000000],
+            [0.70000000, -0.00000000, -0.70000000],
+        ],
+    )
+
+    dataset = get_magnetic_symmetry_dataset((lattice, positions, numbers, magmoms))
+    uni_number = 125
+    assert dataset.uni_number == uni_number
+
+    _check_magnetic_spacegroup_type(dataset, lattice, uni_number)
+
+
+def test_nonstandard_setting3():
+    lattice = np.array(
+        [
+            [19.27760000, 0.00000000, 0.00000000],
+            [0.00000000, 9.24090000, 0.00000000],
+            [0.00000000, 0.00000000, 5.46760000],
+        ],
+    )
+    positions = np.array(
+        [
+            [0.12280000, 0.34560000, 0.35920000],
+            [0.37720000, 0.65440000, 0.85920000],
+            [0.37720000, 0.84560000, 0.35920000],
+            [0.12280000, 0.15440000, 0.85920000],
+            [0.62280000, 0.15440000, 0.64080000],
+            [0.87720000, 0.84560000, 0.14080000],
+            [0.87720000, 0.65440000, 0.64080000],
+            [0.62280000, 0.34560000, 0.14080000],
+            [0.37770000, 0.48180000, 0.34870000],
+            [0.12230000, 0.51820000, 0.84870000],
+            [0.12230000, 0.98180000, 0.34870000],
+            [0.37770000, 0.01820000, 0.84870000],
+            [0.87770000, 0.01820000, 0.65130000],
+            [0.62230000, 0.98180000, 0.15130000],
+            [0.62230000, 0.51820000, 0.65130000],
+            [0.87770000, 0.48180000, 0.15130000],
+        ],
+    )
+    numbers = np.array([0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0])
+    magmoms = np.array(
+        [
+            [4.05000000, 0.00000000, 0.10000000],
+            [-4.05000000, 0.00000000, 0.10000000],
+            [4.05000000, -0.00000000, -0.10000000],
+            [-4.05000000, -0.00000000, -0.10000000],
+            [-4.05000000, 0.00000000, 0.10000000],
+            [4.05000000, 0.00000000, 0.10000000],
+            [-4.05000000, -0.00000000, -0.10000000],
+            [4.05000000, -0.00000000, -0.10000000],
+            [4.05000000, 0.00000000, 0.10000000],
+            [-4.05000000, 0.00000000, 0.10000000],
+            [4.05000000, -0.00000000, -0.10000000],
+            [-4.05000000, -0.00000000, -0.10000000],
+            [-4.05000000, 0.00000000, 0.10000000],
+            [4.05000000, 0.00000000, 0.10000000],
+            [-4.05000000, -0.00000000, -0.10000000],
+            [4.05000000, -0.00000000, -0.10000000],
+        ],
+    )
+
+    dataset = get_magnetic_symmetry_dataset((lattice, positions, numbers, magmoms))
+    uni_number = 533
+    assert dataset.uni_number == uni_number
+
+    _check_magnetic_spacegroup_type(dataset, lattice, uni_number)
+
+
+def test_nonstandard_type4():
+    # MAGNDATA: 1.14_Ho2BaNiO5.mcif
+    # Non-standard centering
+    lattice = np.array(
+        [
+            [7.50910000, 0.00000000, 0.00000000],
+            [0.00000000, 5.73190000, 0.00000000],
+            [0.00000000, 0.00000000, 22.54300000],
+        ],
+    )
+    positions = np.array(
+        [
+            [0.25000000, 0.00000000, 0.10125000],
+            [0.50000000, 0.50000000, 0.85125000],
+            [0.75000000, 0.00000000, 0.60125000],
+            [0.00000000, 0.50000000, 0.35125000],
+            [0.75000000, 0.00000000, 0.10125000],
+            [0.00000000, 0.50000000, 0.85125000],
+            [0.50000000, 0.50000000, 0.35125000],
+            [0.25000000, 0.00000000, 0.60125000],
+            [0.75000000, 0.00000000, 0.39875000],
+            [0.50000000, 0.50000000, 0.64875000],
+            [0.25000000, 0.00000000, 0.89875000],
+            [0.00000000, 0.50000000, 0.14875000],
+            [0.25000000, 0.00000000, 0.39875000],
+            [0.00000000, 0.50000000, 0.64875000],
+            [0.50000000, 0.50000000, 0.14875000],
+            [0.75000000, 0.00000000, 0.89875000],
+            [0.00000000, 0.00000000, 0.00000000],
+            [0.25000000, 0.50000000, 0.75000000],
+            [0.50000000, 0.00000000, 0.50000000],
+            [0.75000000, 0.50000000, 0.25000000],
+            [0.50000000, 0.00000000, 0.00000000],
+            [0.75000000, 0.50000000, 0.75000000],
+            [0.25000000, 0.50000000, 0.25000000],
+            [0.00000000, 0.00000000, 0.50000000],
+        ],
+    )
+    numbers = np.array(
+        [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 1, 1, 1, 1, 1, 1, 1],
+    )
+    magmoms = np.array(
+        [
+            [0.12000000, 0.00000000, 9.06000000],
+            [0.12000000, 0.00000000, 9.06000000],
+            [0.12000000, 0.00000000, 9.06000000],
+            [0.12000000, 0.00000000, 9.06000000],
+            [-0.12000000, -0.00000000, -9.06000000],
+            [-0.12000000, -0.00000000, -9.06000000],
+            [-0.12000000, -0.00000000, -9.06000000],
+            [-0.12000000, -0.00000000, -9.06000000],
+            [-0.12000000, -0.00000000, -9.06000000],
+            [-0.12000000, -0.00000000, -9.06000000],
+            [-0.12000000, -0.00000000, -9.06000000],
+            [-0.12000000, -0.00000000, -9.06000000],
+            [0.12000000, 0.00000000, 9.06000000],
+            [0.12000000, 0.00000000, 9.06000000],
+            [0.12000000, 0.00000000, 9.06000000],
+            [0.12000000, 0.00000000, 9.06000000],
+            [0.58000000, -0.00000000, -1.26000000],
+            [0.58000000, -0.00000000, -1.26000000],
+            [0.58000000, -0.00000000, -1.26000000],
+            [0.58000000, -0.00000000, -1.26000000],
+            [-0.58000000, 0.00000000, 1.26000000],
+            [-0.58000000, 0.00000000, 1.26000000],
+            [-0.58000000, 0.00000000, 1.26000000],
+            [-0.58000000, 0.00000000, 1.26000000],
+        ],
+    )
+
+    dataset = get_magnetic_symmetry_dataset((lattice, positions, numbers, magmoms))
+    uni_number = 97
+    assert dataset.uni_number == uni_number
+
+    _check_magnetic_spacegroup_type(dataset, lattice, uni_number)
+
+
+def test_std_rotation():
+    # Cmce
+    rigid_rotation = np.array(
+        [
+            [1 / np.sqrt(2), -1 / np.sqrt(2), 0],
+            [1 / np.sqrt(2), 1 / np.sqrt(2), 0],
+            [0, 0, 1],
+        ],
+    )
+    a = 7.17851431
+    b = 3.99943947
+    c = 8.57154746
+    lattice = np.diag([a, b, c]) @ rigid_rotation.T
+    positions = [
+        [0.0, 0.84688439, 0.1203133],
+        [0.0, 0.65311561, 0.6203133],
+        [0.0, 0.34688439, 0.3796867],
+        [0.0, 0.15311561, 0.8796867],
+        [0.5, 0.34688439, 0.1203133],
+        [0.5, 0.15311561, 0.6203133],
+        [0.5, 0.84688439, 0.3796867],
+        [0.5, 0.65311561, 0.8796867],
+    ]
+    numbers = [
+        35,
+    ] * len(positions)
+    dataset_sg = get_symmetry_dataset((lattice, positions, numbers))
+    assert np.allclose(dataset_sg.std_lattice, np.diag([a, b, c]))
+    assert np.allclose(dataset_sg.transformation_matrix, np.eye(3))
+    assert np.allclose(dataset_sg.std_rotation_matrix, rigid_rotation.T)
+
+    magmoms = [1.0] * len(positions)
+    dataset_msg = get_symmetry_dataset((lattice, positions, numbers, magmoms))
+    assert np.allclose(dataset_msg.std_lattice, np.diag([a, b, c]))
+    assert np.allclose(dataset_msg.transformation_matrix, np.eye(3))
+    assert np.allclose(dataset_msg.std_rotation_matrix, rigid_rotation.T)
+
+
+def test_primitive_lattice():
+    # https://github.com/spglib/spglib/issues/370
+    lattice = np.array(
+        [
+            [10.6949, 0, 0],
+            [0, 6.2875, 0],
+            [0, 0, 5.056],
+        ],
+    )
+    positions = np.array(
+        [
+            [0.0, 0.0, 0.0],
+            [0.5, 0.0, 0.5],
+            [0.5, 0.5, 0.5],
+            [0.0, 0.5, 0.0],
+        ],
+    )
+    numbers = [0, 0, 0, 0]
+    magmoms = np.array(
+        [
+            [3.0, 0.4, 0.0],
+            [-3.0, -0.4, 0.0],
+            [-3.0, 0.4, 0.0],
+            [3.0, -0.4, 0.0],
+        ],
+    )
+    primitive_lattice1 = get_magnetic_symmetry_dataset(
+        (lattice, positions, numbers, magmoms),
+    ).primitive_lattice
+    primitive_lattice2 = get_magnetic_symmetry(
+        (lattice, positions, numbers, magmoms),
+    )["primitive_lattice"]
+    assert np.allclose(primitive_lattice1, primitive_lattice2)
diff --git a/test/functional/python/test_niggli_delaunay.py b/test/functional/python/test_niggli_delaunay.py
index f7c58ecc9..d3f0cec82 100644
--- a/test/functional/python/test_niggli_delaunay.py
+++ b/test/functional/python/test_niggli_delaunay.py
@@ -1,4 +1,5 @@
 """Tests of delaunay_reduce and niggli_reduce."""
+
 from pathlib import Path
 
 import numpy as np
diff --git a/test/functional/python/test_pure_trans.py b/test/functional/python/test_pure_trans.py
index 6660c6522..7f21ea7af 100644
--- a/test/functional/python/test_pure_trans.py
+++ b/test/functional/python/test_pure_trans.py
@@ -1,49 +1,13 @@
-import unittest
+from pathlib import Path
+from typing import TYPE_CHECKING
 
 import numpy as np
 from spglib import get_symmetry
-from vasp import read_vasp_from_strings
 
-Al222 = """Al
-   1.0
-     8.0786564361761641    0.0000000000000000    0.0000000000000000
-     0.0000000000000000    8.0786564361761641    0.0000000000000000
-     0.0000000000000000    0.0000000000000000    8.0786564361761641
-  32
-Direct
-  0.0000000000000000  0.0000000000000000  0.0000000000000000
-  0.5000000000000000  0.0000000000000000  0.0000000000000000
-  0.0000000000000000  0.5000000000000000  0.0000000000000000
-  0.5000000000000000  0.5000000000000000  0.0000000000000000
-  0.0000000000000000  0.0000000000000000  0.5000000000000000
-  0.5000000000000000  0.0000000000000000  0.5000000000000000
-  0.0000000000000000  0.5000000000000000  0.5000000000000000
-  0.5000000000000000  0.5000000000000000  0.5000000000000000
-  0.0000000000000000  0.2500000000000000  0.2500000000000000
-  0.5000000000000000  0.2500000000000000  0.2500000000000000
-  0.0000000000000000  0.7500000000000000  0.2500000000000000
-  0.5000000000000000  0.7500000000000000  0.2500000000000000
-  0.0000000000000000  0.2500000000000000  0.7500000000000000
-  0.5000000000000000  0.2500000000000000  0.7500000000000000
-  0.0000000000000000  0.7500000000000000  0.7500000000000000
-  0.5000000000000000  0.7500000000000000  0.7500000000000000
-  0.2500000000000000  0.0000000000000000  0.2500000000000000
-  0.7500000000000000  0.0000000000000000  0.2500000000000000
-  0.2500000000000000  0.5000000000000000  0.2500000000000000
-  0.7500000000000000  0.5000000000000000  0.2500000000000000
-  0.2500000000000000  0.0000000000000000  0.7500000000000000
-  0.7500000000000000  0.0000000000000000  0.7500000000000000
-  0.2500000000000000  0.5000000000000000  0.7500000000000000
-  0.7500000000000000  0.5000000000000000  0.7500000000000000
-  0.2500000000000000  0.2500000000000000  0.0000000000000000
-  0.7500000000000000  0.2500000000000000  0.0000000000000000
-  0.2500000000000000  0.7500000000000000  0.0000000000000000
-  0.7500000000000000  0.7500000000000000  0.0000000000000000
-  0.2500000000000000  0.2500000000000000  0.5000000000000000
-  0.7500000000000000  0.2500000000000000  0.5000000000000000
-  0.2500000000000000  0.7500000000000000  0.5000000000000000
-  0.7500000000000000  0.7500000000000000  0.5000000000000000"""
+if TYPE_CHECKING:
+    from conftest import CrystalData
 
+# TODO: Move this to static list
 sym_ops_str = """ 1  0  0  0  1  0  0  0  1    0.0000000    0.0000000    0.0000000
 -1  0  0  0 -1  0  0  0 -1    0.0000000    0.0000000    0.0000000
  0  0 -1  0  1  0  1  0  0    0.0000000    0.0000000    0.0000000
@@ -1582,43 +1546,32 @@
 -1  0  0  0  0 -1  0  1  0    0.7500000    0.5000000    0.2500000"""
 
 
-class TestPureTrans(unittest.TestCase):
+def test_pure_trans(get_crystal_data):
     """Test for new implementation of search_pure_translations in
     symmetry.c (ee97ad17) against a previous version. The order of
     symmetry operations found by this new implementation may be
     different from that obtained by the older version but the set must
     be the same in rotations and very close in translations.
     """
+    Al222_file = Path(__file__).parent / "Al222.yaml"
+    crystal_data: CrystalData = get_crystal_data(Al222_file)
+    sym_ops = get_symmetry(crystal_data.cell)
 
-    def setUp(self):
-        cell = read_vasp_from_strings(Al222)
-        self._sym_ops = get_symmetry(cell)
-        rot = []
-        trans = []
-        for i, line in enumerate(sym_ops_str.split("\n")):
-            arr = line.split()
-            rot += [int(x) for x in arr[:9]]
-            trans += [float(x) for x in arr[9:]]
-        self._rot_ref = np.reshape(rot, (-1, 3, 3))
-        self._trans_ref = np.reshape(trans, (-1, 3))
+    rot_ref = []
+    trans_ref = []
+    for i, line in enumerate(sym_ops_str.split("\n")):
+        arr = line.split()
+        rot_ref += [int(x) for x in arr[:9]]
+        trans_ref += [float(x) for x in arr[9:]]
+    rot_ref = np.reshape(rot_ref, (-1, 3, 3))
+    trans_ref = np.reshape(trans_ref, (-1, 3))
+    nums = []
+    for i, (r, t) in enumerate(
+        zip(sym_ops["rotations"], sym_ops["translations"]),
+    ):
+        for j, (rr, tr) in enumerate(zip(rot_ref, trans_ref)):
+            if (r == rr).all() and (np.abs(t - tr) < 1e-5).all():
+                nums.append(j)
+                break
 
-    def tearDown(self):
-        pass
-
-    def test_pure_trans(self):
-        nums = []
-        for i, (r, t) in enumerate(
-            zip(self._sym_ops["rotations"], self._sym_ops["translations"]),
-        ):
-            for j, (rr, tr) in enumerate(zip(self._rot_ref, self._trans_ref)):
-                if (r == rr).all() and (np.abs(t - tr) < 1e-5).all():
-                    nums.append(j)
-                    break
-
-        np.testing.assert_array_equal(np.sort(nums), np.arange(len(self._rot_ref)))
-
-
-if __name__ == "__main__":
-    suite = unittest.TestLoader().loadTestsFromTestCase(TestPureTrans)
-    unittest.TextTestRunner(verbosity=2).run(suite)
-    # unittest.main()
+    np.testing.assert_array_equal(np.sort(nums), np.arange(len(rot_ref)))
diff --git a/test/functional/python/test_reciprocal_mesh.py b/test/functional/python/test_reciprocal_mesh.py
index cd242a0cb..216af2c29 100644
--- a/test/functional/python/test_reciprocal_mesh.py
+++ b/test/functional/python/test_reciprocal_mesh.py
@@ -1,12 +1,8 @@
-import os
-import unittest
-
-try:
-    from StringIO import StringIO
-except ImportError:
-    from io import StringIO
+from io import StringIO
+from pathlib import Path
 
 import numpy as np
+import pytest
 from spglib import (
     get_BZ_grid_points_by_rotations,
     get_grid_point_from_address,
@@ -16,10 +12,8 @@
     get_symmetry_dataset,
     relocate_BZ_grid_address,
 )
-from vasp import read_vasp
-
-data_dir = os.path.dirname(os.path.abspath(__file__))
 
+# TODO: Move these to static data
 result_ir_rec_mesh = (
     """   0    0   0   0
    1    1   0   0
@@ -619,39 +613,45 @@
 )
 
 
-class TestReciprocalMesh(unittest.TestCase):
-    def setUp(self):
+class TestReciprocalMesh:
+    @pytest.fixture
+    def mesh_data(self, get_crystal_data):
         identity = np.eye(3, dtype="intc")
-        file_and_mesh = (
-            [os.path.join(data_dir, "data", "cubic", "POSCAR-217"), [4, 4, 4]],
-            [os.path.join(data_dir, "data", "hexagonal", "POSCAR-182"), [4, 4, 2]],
-            [os.path.join(data_dir, "POSCAR_Si_prim"), [3, 3, 3]],
-        )
-
-        self.meshes = []
-        self.cells = []
-        self.rotations = []
-        self.grid_addresses = []
-        for i, (fname, mesh) in enumerate(file_and_mesh):
-            self.meshes.append(mesh)
-            self.cells.append(read_vasp(fname))
-            self.rotations.append(get_symmetry_dataset(self.cells[i])["rotations"])
+        # TODO: organize this better
+        si_prim_file = Path(__file__).parent / "si_prim.yaml"
+        crystal_data_and_mesh = [
+            (get_crystal_data("cubic/unitcell_225"), [4, 4, 4]),
+            (get_crystal_data("hexagonal/unitcell_186"), [4, 4, 2]),
+            (get_crystal_data(si_prim_file), [3, 3, 3]),
+        ]
+        ret_data = {
+            "meshes": [],
+            "cells": [],
+            "rotations": [],
+            "grid_addresses": [],
+        }
+        for i, (crystal_data, mesh) in enumerate(crystal_data_and_mesh):
+            ret_data["meshes"].append(mesh)
+            ret_data["cells"].append(crystal_data.cell)
+            dataset = get_symmetry_dataset(crystal_data.cell)
+            ret_data["rotations"].append(dataset.rotations)
             _, ga = get_stabilized_reciprocal_mesh(
                 mesh,
                 [
                     identity,
                 ],
             )
-            self.grid_addresses.append(ga)
+            ret_data["grid_addresses"].append(ga)
+        return ret_data
 
     def tearDown(self):
         pass
 
-    def test_get_ir_reciprocal_mesh(self):
-        for i in range(len(self.cells)):
+    def test_get_ir_reciprocal_mesh(self, mesh_data):
+        for i in range(len(mesh_data["cells"])):
             ir_rec_mesh = get_ir_reciprocal_mesh(
-                self.meshes[i],
-                self.cells[i],
+                mesh_data["meshes"][i],
+                mesh_data["cells"][i],
                 is_dense=False,
             )
             (mapping_table, grid_address) = ir_rec_mesh
@@ -663,21 +663,21 @@ def test_get_ir_reciprocal_mesh(self):
             np.testing.assert_equal(data[:, 1:4], grid_address)
 
             ir_rec_mesh = get_ir_reciprocal_mesh(
-                self.meshes[i],
-                self.cells[i],
+                mesh_data["meshes"][i],
+                mesh_data["cells"][i],
                 is_dense=True,
             )
             (mapping_table, grid_address) = ir_rec_mesh
             np.testing.assert_equal(data[:, 0], mapping_table)
             np.testing.assert_equal(data[:, 1:4], grid_address)
 
-    def test_get_ir_reciprocal_mesh_distortion(self):
+    def test_get_ir_reciprocal_mesh_distortion(self, mesh_data):
         j = 0
         for is_shift in ([0, 0, 0], [0, 1, 0]):
             for i, mesh in enumerate(([3, 4, 4], [3, 5, 1])):
                 ir_rec_mesh = get_ir_reciprocal_mesh(
                     mesh,
-                    self.cells[i],
+                    mesh_data["cells"][i],
                     is_shift=is_shift,
                     is_dense=False,
                 )
@@ -694,7 +694,7 @@ def test_get_ir_reciprocal_mesh_distortion(self):
 
                 ir_rec_mesh = get_ir_reciprocal_mesh(
                     mesh,
-                    self.cells[i],
+                    mesh_data["cells"][i],
                     is_shift=is_shift,
                     is_dense=True,
                 )
@@ -704,10 +704,10 @@ def test_get_ir_reciprocal_mesh_distortion(self):
 
                 j += 1
 
-    def test_get_ir_reciprocal_mesh_Si_shift_111(self):
+    def test_get_ir_reciprocal_mesh_Si_shift_111(self, mesh_data):
         ir_rec_mesh = get_ir_reciprocal_mesh(
             [3, 3, 3],
-            self.cells[2],
+            mesh_data["cells"][2],
             is_shift=[1, 1, 1],
             is_dense=False,
         )
@@ -721,7 +721,7 @@ def test_get_ir_reciprocal_mesh_Si_shift_111(self):
 
         ir_rec_mesh = get_ir_reciprocal_mesh(
             [3, 3, 3],
-            self.cells[2],
+            mesh_data["cells"][2],
             is_shift=[1, 1, 1],
             is_dense=True,
         )
@@ -729,11 +729,11 @@ def test_get_ir_reciprocal_mesh_Si_shift_111(self):
         np.testing.assert_equal(data[:, 0], mapping_table)
         np.testing.assert_equal(data[:, 1:4], grid_address)
 
-    def test_get_stabilized_reciprocal_mesh(self):
-        for i in range(len(self.cells)):
+    def test_get_stabilized_reciprocal_mesh(self, mesh_data):
+        for i in range(len(mesh_data["cells"])):
             ir_rec_mesh = get_stabilized_reciprocal_mesh(
-                self.meshes[i],
-                self.rotations[i],
+                mesh_data["meshes"][i],
+                mesh_data["rotations"][i],
                 is_dense=False,
             )
             (mapping_table, grid_address) = ir_rec_mesh
@@ -742,17 +742,17 @@ def test_get_stabilized_reciprocal_mesh(self):
             np.testing.assert_equal(data[:, 1:4], grid_address)
 
             ir_rec_mesh = get_stabilized_reciprocal_mesh(
-                self.meshes[i],
-                self.rotations[i],
+                mesh_data["meshes"][i],
+                mesh_data["rotations"][i],
                 is_dense=True,
             )
             (mapping_table, grid_address) = ir_rec_mesh
             np.testing.assert_equal(data[:, 0], mapping_table)
             np.testing.assert_equal(data[:, 1:4], grid_address)
 
-    def test_relocate_BZ_grid_address(self):
+    def test_relocate_BZ_grid_address(self, mesh_data):
         for i, (cell, mesh, grid_address) in enumerate(
-            zip(self.cells, self.meshes, self.grid_addresses),
+            zip(mesh_data["cells"], mesh_data["meshes"], mesh_data["grid_addresses"]),
         ):
             reclat = np.linalg.inv(cell[0])
             bz_grid_address, bz_map = relocate_BZ_grid_address(
@@ -789,22 +789,37 @@ def test_relocate_BZ_grid_address(self):
             np.testing.assert_equal(data_adrs, bz_grid_address)
             np.testing.assert_equal(data_map, bz_map)
 
-    def test_get_grid_points_and_bz_grid_points_by_rotations(self):
+    def test_get_grid_points_and_bz_grid_points_by_rotations(self, mesh_data):
         # fmt: off
-        data = [[21, 55, 31, 61, 61, 21, 55, 31, 21, 55, 31, 61,
-                 61, 21, 55, 31, 21, 55, 31, 61, 61, 21, 55, 31,
-                 21, 55, 31, 61, 61, 21, 55, 31, 21, 55, 31, 61,
-                 61, 21, 55, 31, 21, 55, 31, 61, 61, 21, 55, 31],
-                [21, 30, 25, 31, 22, 27, 31, 22, 27, 21, 30, 25],
+        data = [[21, 63, 29, 55, 31, 53, 23, 61, 61, 23, 63, 21, 55, 29, 53, 31, 21, 63,
+                 29, 55, 31, 53, 23, 61, 61, 23, 63, 21, 55, 29, 53, 31, 21, 63, 29, 55,
+                 31, 53, 23, 61, 61, 23, 63, 21, 55, 29, 53, 31, 21, 63, 29, 55, 31, 53,
+                 23, 61, 61, 23, 63, 21, 55, 29, 53, 31, 21, 63, 29, 55, 31, 53, 23, 61,
+                 61, 23, 63, 21, 55, 29, 53, 31, 21, 63, 29, 55, 31, 53, 23, 61, 61, 23,
+                 63, 21, 55, 29, 53, 31, 21, 63, 29, 55, 31, 53, 23, 61, 61, 23, 63, 21,
+                 55, 29, 53, 31, 21, 63, 29, 55, 31, 53, 23, 61, 61, 23, 63, 21, 55, 29,
+                 53, 31, 21, 63, 29, 55, 31, 53, 23, 61, 61, 23, 63, 21, 55, 29, 53, 31,
+                 21, 63, 29, 55, 31, 53, 23, 61, 61, 23, 63, 21, 55, 29, 53, 31, 21, 63,
+                 29, 55, 31, 53, 23, 61, 61, 23, 63, 21, 55, 29, 53, 31, 21, 63, 29, 55,
+                 31, 53, 23, 61, 61, 23, 63, 21, 55, 29, 53, 31],
+                [21, 30, 25, 31, 22, 27, 21, 30, 25, 31, 22, 27],
                 [13, 3, 18, 1, 2, 26, 6, 9, 13, 3, 18, 1, 2, 26,
                  6, 9, 13, 3, 18, 1, 2, 26, 6, 9, 26, 6, 9, 2, 1,
                  13, 3, 18, 26, 6, 9, 2, 1, 13, 3, 18, 26, 6, 9,
                  2, 1, 13, 3, 18]]
-        data_bz = [[21, 55, 31, 61, 61, 21, 55, 31, 21, 55, 31, 61,
-                    61, 21, 55, 31, 21, 55, 31, 61, 61, 21, 55, 31,
-                    21, 55, 31, 61, 61, 21, 55, 31, 21, 55, 31, 61,
-                    61, 21, 55, 31, 21, 55, 31, 61, 61, 21, 55, 31],
-                   [21, 30, 25, 31, 22, 27, 56, 43, 52, 42, 55, 48],
+        data_bz = [[21, 63, 29, 55, 31, 53, 23, 61, 61, 23, 63, 21, 55, 29, 53, 31, 21,
+                    63, 29, 55, 31, 53, 23, 61, 61, 23, 63, 21, 55, 29, 53, 31, 21, 63,
+                    29, 55, 31, 53, 23, 61, 61, 23, 63, 21, 55, 29, 53, 31, 21, 63, 29,
+                    55, 31, 53, 23, 61, 61, 23, 63, 21, 55, 29, 53, 31, 21, 63, 29, 55,
+                    31, 53, 23, 61, 61, 23, 63, 21, 55, 29, 53, 31, 21, 63, 29, 55, 31,
+                    53, 23, 61, 61, 23, 63, 21, 55, 29, 53, 31, 21, 63, 29, 55, 31, 53,
+                    23, 61, 61, 23, 63, 21, 55, 29, 53, 31, 21, 63, 29, 55, 31, 53, 23,
+                    61, 61, 23, 63, 21, 55, 29, 53, 31, 21, 63, 29, 55, 31, 53, 23, 61,
+                    61, 23, 63, 21, 55, 29, 53, 31, 21, 63, 29, 55, 31, 53, 23, 61, 61,
+                    23, 63, 21, 55, 29, 53, 31, 21, 63, 29, 55, 31, 53, 23, 61, 61, 23,
+                    63, 21, 55, 29, 53, 31, 21, 63, 29, 55, 31, 53, 23, 61, 61, 23, 63,
+                    21, 55, 29, 53, 31],
+                   [21, 30, 25, 31, 22, 27, 21, 30, 25, 31, 22, 27],
                    [13, 3, 18, 1, 2, 26, 6, 9, 13, 3, 18, 1, 2, 26,
                     6, 9, 13, 3, 18, 1, 2, 26, 6, 9, 26, 6, 9, 2, 1,
                     13, 3, 18, 26, 6, 9, 2, 1, 13, 3, 18, 26, 6, 9,
@@ -812,7 +827,12 @@ def test_get_grid_points_and_bz_grid_points_by_rotations(self):
         # fmt: on
 
         for i, (cell, mesh, grid_address, rotations) in enumerate(
-            zip(self.cells, self.meshes, self.grid_addresses, self.rotations),
+            zip(
+                mesh_data["cells"],
+                mesh_data["meshes"],
+                mesh_data["grid_addresses"],
+                mesh_data["rotations"],
+            ),
         ):
             rec_rots = [r.T for r in rotations]
 
@@ -830,8 +850,8 @@ def test_get_grid_points_and_bz_grid_points_by_rotations(self):
             # for n in np.unique(gps):
             #     print(n, (gps == n).sum())
 
-            # print(i)
-            # print(", ".join(["%d" % g for g in gps]))
+            print(i)
+            print(", ".join(["%d" % g for g in gps]))
 
             np.testing.assert_equal(data[i], gps)
             gps = get_grid_points_by_rotations([1, 1, 1], rec_rots, mesh, is_dense=True)
@@ -850,8 +870,8 @@ def test_get_grid_points_and_bz_grid_points_by_rotations(self):
                 is_dense=False,
             )
 
-            # print(i)
-            # print(", ".join(["%d" % g for g in bz_gps]))
+            print(i)
+            print(", ".join(["%d" % g for g in bz_gps]))
 
             np.testing.assert_equal(data_bz[i], bz_gps)
             diff_address = bz_grid_address[: len(grid_address)] - grid_address
@@ -884,9 +904,3 @@ def test_get_grid_point_from_address(self):
             for i, j, k in list(np.ndindex(mesh))
         ]
         np.testing.assert_equal(adrs_ref, adrs)
-
-
-if __name__ == "__main__":
-    suite = unittest.TestLoader().loadTestsFromTestCase(TestReciprocalMesh)
-    unittest.TextTestRunner(verbosity=2).run(suite)
-    # unittest.main()
diff --git a/test/functional/python/test_rhomb_H_and_R.py b/test/functional/python/test_rhomb_H_and_R.py
deleted file mode 100644
index 78220cfdd..000000000
--- a/test/functional/python/test_rhomb_H_and_R.py
+++ /dev/null
@@ -1,57 +0,0 @@
-import os
-import unittest
-
-import numpy as np
-from spglib import find_primitive, get_symmetry_dataset
-from vasp import read_vasp
-
-data_dir = os.path.dirname(os.path.abspath(__file__))
-dirnames = ("trigonal",)
-rhomb_numbers = (146, 148, 155, 160, 161, 166, 167)
-tmat = [
-    [0.6666666666666666, -0.3333333333333333, -0.3333333333333333],
-    [0.3333333333333333, 0.3333333333333333, -0.6666666666666666],
-    [0.3333333333333333, 0.3333333333333333, 0.3333333333333333],
-]
-
-
-class TestRhombSettingHR(unittest.TestCase):
-    def setUp(self):
-        """Extract filename of rhombohedral cell."""
-        self._filenames = []
-        for d in dirnames:
-            dirname = os.path.join(data_dir, "data", d)
-            filenames = []
-            trigo_filenames = os.listdir(dirname)
-            for number in rhomb_numbers:
-                filenames += [
-                    fname for fname in trigo_filenames if str(number) in fname
-                ]
-            self._filenames += [os.path.join(dirname, fname) for fname in filenames]
-
-    def tearDown(self):
-        pass
-
-    def test_rhomb_prim_agreement_over_settings(self):
-        for fname in self._filenames:
-            cell = read_vasp(fname)
-            symprec = 1e-5
-            dataset_H = get_symmetry_dataset(cell, symprec=symprec)
-            hall_number_R = dataset_H["hall_number"] + 1
-            dataset_R = get_symmetry_dataset(
-                cell,
-                hall_number=hall_number_R,
-                symprec=symprec,
-            )
-            plat, _, _ = find_primitive(cell)
-            plat_H = np.dot(dataset_H["std_lattice"].T, tmat).T
-            plat_R = dataset_R["std_lattice"]
-            np.testing.assert_allclose(plat, plat_H, atol=1e-5, err_msg="%s" % fname)
-            np.testing.assert_allclose(plat_R, plat_H, atol=1e-5, err_msg="%s" % fname)
-            np.testing.assert_allclose(plat_R, plat, atol=1e-5, err_msg="%s" % fname)
-
-
-if __name__ == "__main__":
-    suite = unittest.TestLoader().loadTestsFromTestCase(TestRhombSettingHR)
-    unittest.TextTestRunner(verbosity=2).run(suite)
-    # unittest.main()
diff --git a/test/functional/python/test_spacegrouop_type_from_symmetry.py b/test/functional/python/test_spacegrouop_type_from_symmetry.py
index c19bee2b0..5a9ab0754 100644
--- a/test/functional/python/test_spacegrouop_type_from_symmetry.py
+++ b/test/functional/python/test_spacegrouop_type_from_symmetry.py
@@ -1,9 +1,8 @@
 """Test of spacegroup_type_from_symmetry."""
+
 from __future__ import annotations
 
-import os
-from pathlib import Path
-from typing import Callable
+from typing import TYPE_CHECKING
 
 import pytest
 from spglib import (
@@ -12,62 +11,63 @@
     get_symmetry_dataset,
 )
 
-data_dir = os.path.dirname(os.path.abspath(__file__))
+if TYPE_CHECKING:
+    pass
 
 
 @pytest.mark.parametrize("lattice_None", [True, False])
 def test_spacegroup_type_from_symmetry(
-    all_filenames: list[Path],
-    read_vasp: Callable,
     lattice_None: bool,
+    crystal_data_dataset,
 ):
     """Test spacegroup_type_from_symmetry."""
-    for fname in all_filenames:
-        cell = read_vasp(fname)
-        if lattice_None:
-            lattice = None
-        else:
-            lattice = cell[0]
-        if "distorted" in str(fname):
-            dataset = get_symmetry_dataset(cell, symprec=1e-1)
-            spgtype = get_spacegroup_type_from_symmetry(
-                dataset["rotations"],
-                dataset["translations"],
-                lattice=lattice,
-                symprec=1e-1,
-            )
-            if spgtype["number"] != dataset["number"]:
-                print("%d != %d in %s" % (spgtype["number"], dataset["number"], fname))
-                ref_cell = (
-                    dataset["std_lattice"],
-                    dataset["std_positions"],
-                    dataset["std_types"],
-                )
-                dataset = get_symmetry_dataset(ref_cell, symprec=1e-5)
-                spgtype = get_spacegroup_type_from_symmetry(
-                    dataset["rotations"],
-                    dataset["translations"],
-                    lattice=lattice,
-                    symprec=1e-5,
-                )
-                print(
-                    "Using refined cell: %d, %d in %s"
-                    % (spgtype["number"], dataset["number"], fname),
-                )
-        else:
-            dataset = get_symmetry_dataset(cell, symprec=1e-5)
-            spgtype = get_spacegroup_type_from_symmetry(
-                dataset["rotations"],
-                dataset["translations"],
-                lattice=lattice,
-                symprec=1e-5,
-            )
+    if lattice_None:
+        lattice = None
+    else:
+        lattice = crystal_data_dataset["crystal_data"].cell[0]
+
+    dataset = crystal_data_dataset["dataset"]
+    spgtype = get_spacegroup_type_from_symmetry(
+        dataset.rotations,
+        dataset.translations,
+        lattice=lattice,
+        symprec=crystal_data_dataset["symprec"],
+    )
+
+    assert spgtype.number == dataset.number
+    spgtype_ref = get_spacegroup_type(dataset.hall_number)
+    assert spgtype == spgtype_ref
+
+
+def test_spacegroup_type_from_symmetry_with_oblique_basis_vectors():
+    """Test spacegroup_type_from_symmetry with oblique basis vectors."""
+    # Structure derived from 1509692 in the crystallography open database.
+    lattice = [
+        [0.0000, 6.4345, 1.8319],
+        [5.245, -6.4345, 0.0000],
+        [0.0000, 0.0000, -3.6638],
+    ]
+    position = [
+        [0.6416, 0.7350, 0.0708],
+        [0.8284, 0.2350, 0.4142],
+        [0.3584, 0.2650, 0.4292],
+        [0.1716, 0.7650, 0.5858],
+        [0.6994, 0.5334, 0.2150],
+        [0.3674, 0.0334, 0.2990],
+        [0.3006, 0.4666, 0.5156],
+        [0.0000, 0.0000, 0.5902],
+        [0.0000, 0.5000, 0.8402],
+        [0.6326, 0.9666, 0.9316],
+    ]
+    types = [1, 1, 1, 1, 6, 6, 6, 6, 6, 6]
+
+    dataset = get_symmetry_dataset((lattice, position, types), symprec=1e-5)
+    assert dataset.hall_number == 212
 
-        assert spgtype["number"] == dataset["number"], "%d != %d in %s" % (
-            spgtype["number"],
-            dataset["number"],
-            fname,
-        )
-        spgtype_ref = get_spacegroup_type(dataset["hall_number"])
-        for key in spgtype:
-            assert spgtype[key] == spgtype_ref[key]
+    spg_type = get_spacegroup_type_from_symmetry(
+        dataset.rotations,
+        dataset.translations,
+        lattice=lattice,
+        symprec=1e-5,
+    )
+    assert spg_type.hall_number == 212
diff --git a/test/functional/python/test_spglib.py b/test/functional/python/test_spglib.py
index 3bee159eb..66a1b3405 100644
--- a/test/functional/python/test_spglib.py
+++ b/test/functional/python/test_spglib.py
@@ -1,32 +1,23 @@
-import os
-import unittest
+from __future__ import annotations
+
+import pathlib
+from typing import TYPE_CHECKING
 
 import numpy as np
-import yaml
 from spglib import (
+    MagneticSpaceGroupType,
     find_primitive,
     get_magnetic_spacegroup_type,
     get_magnetic_symmetry_from_database,
     get_pointgroup,
+    get_spacegroup,
     get_spacegroup_type,
     get_symmetry_dataset,
     standardize_cell,
 )
-from vasp import read_vasp
-
-data_dir = os.path.dirname(os.path.abspath(__file__))
-
-dirnames = (
-    "cubic",
-    "hexagonal",
-    "monoclinic",
-    "orthorhombic",
-    "tetragonal",
-    "triclinic",
-    "trigonal",
-    "distorted",
-    "virtual_structure",
-)
+
+if TYPE_CHECKING:
+    from conftest import CrystalData
 
 # fmt: off
 spg_to_hall = [
@@ -56,333 +47,268 @@
 # fmt: on
 
 
-class TestSpglib(unittest.TestCase):
-    def setUp(self):
-        self._filenames = []
-        self._ref_filenames = []
-        self._spgnum_ref = []
-        for d in dirnames:
-            dirname = os.path.join(data_dir, "data", d)
-            refdirname = os.path.join(data_dir, "ref", d)
-            filenames = os.listdir(dirname)
-            self._spgnum_ref += [int(fname.split("-")[1]) for fname in filenames]
-            self._filenames += [os.path.join(dirname, fname) for fname in filenames]
-            self._ref_filenames += [
-                os.path.join(refdirname, fname + "-ref") for fname in filenames
-            ]
-
-    def _create_symref(self):
-        pass
-
-    def tearDown(self):
-        pass
-
-    def test_get_symmetry_dataset(self):
-        for fname, spgnum, reffname in zip(
-            self._filenames,
-            self._spgnum_ref,
-            self._ref_filenames,
-        ):
-            cell = read_vasp(fname)
-
-            if "distorted" in fname:
-                symprec = 1e-1
-            else:
-                symprec = 1e-5
-            dataset = get_symmetry_dataset(cell, symprec=symprec)
-            self.assertEqual(dataset["number"], spgnum, msg=("%s" % fname))
-
-            for i in range(spg_to_hall[spgnum - 1], spg_to_hall[spgnum]):
-                dataset = get_symmetry_dataset(cell, hall_number=i, symprec=symprec)
-                self.assertEqual(type(dataset), dict, msg=("%s/%d" % (fname, i)))
-                self.assertEqual(dataset["hall_number"], i, msg=("%s" % fname))
-                spg_type = get_spacegroup_type(dataset["hall_number"])
-                self.assertEqual(
-                    dataset["international"],
-                    spg_type["international_short"],
-                    msg=("%s" % fname),
-                )
-                self.assertEqual(
-                    dataset["hall"],
-                    spg_type["hall_symbol"],
-                    msg=("%s" % fname),
-                )
-                self.assertEqual(
-                    dataset["choice"],
-                    spg_type["choice"],
-                    msg=("%s" % fname),
-                )
-                self.assertEqual(
-                    dataset["pointgroup"],
-                    spg_type["pointgroup_international"],
-                    msg=("%s" % fname),
-                )
-
-            wyckoffs = dataset["wyckoffs"]
-            with open(reffname) as f:
-                wyckoffs_ref = yaml.load(f, Loader=yaml.FullLoader)["wyckoffs"]
-            for w, w_ref in zip(wyckoffs, wyckoffs_ref):
-                self.assertEqual(w, w_ref, msg=("%s" % fname))
-
-            # This is for writing out detailed symmetry info into files.
-            # Now it is only for Wyckoff positions.
-            # with open(reffname, 'w') as f:
-            #     f.write("wyckoffs:\n")
-            #     for w in dataset['wyckoffs']:
-            #         f.write("- \"%s\"\n" % w)
-
-    def test_standardize_cell_and_pointgroup(self):
-        for fname, spgnum in zip(self._filenames, self._spgnum_ref):
-            cell = read_vasp(fname)
-            if "distorted" in fname:
-                symprec = 1e-1
-            else:
-                symprec = 1e-5
-
-            std_cell = standardize_cell(
-                cell,
-                to_primitive=False,
-                no_idealize=True,
-                symprec=symprec,
-            )
-            dataset = get_symmetry_dataset(std_cell, symprec=symprec)
-            self.assertEqual(dataset["number"], spgnum, msg=("%s" % fname))
-
-            # The test for point group has to be done after standardization.
-            ptg_symbol, _, _ = get_pointgroup(dataset["rotations"])
-            self.assertEqual(dataset["pointgroup"], ptg_symbol, msg=("%s" % fname))
-
-    def test_standardize_cell_from_primitive(self):
-        for fname, spgnum in zip(self._filenames, self._spgnum_ref):
-            cell = read_vasp(fname)
-            if "distorted" in fname:
-                symprec = 1e-1
-            else:
-                symprec = 1e-5
-
-            prim_cell = standardize_cell(
-                cell,
-                to_primitive=True,
-                no_idealize=True,
-                symprec=symprec,
-            )
-            std_cell = standardize_cell(
-                prim_cell,
-                to_primitive=False,
-                no_idealize=True,
-                symprec=symprec,
-            )
-            dataset = get_symmetry_dataset(std_cell, symprec=symprec)
-            self.assertEqual(dataset["number"], spgnum, msg=("%s" % fname))
-
-    def test_standardize_cell_to_primitive(self):
-        for fname, spgnum in zip(self._filenames, self._spgnum_ref):
-            cell = read_vasp(fname)
-            if "distorted" in fname:
-                symprec = 1e-1
-            else:
-                symprec = 1e-5
-
-            prim_cell = standardize_cell(
-                cell,
-                to_primitive=True,
-                no_idealize=True,
-                symprec=symprec,
-            )
-            dataset = get_symmetry_dataset(prim_cell, symprec=symprec)
-            self.assertEqual(dataset["number"], spgnum, msg=("%s" % fname))
-
-    def test_refine_cell(self):
-        for fname, spgnum in zip(self._filenames, self._spgnum_ref):
-            cell = read_vasp(fname)
-            if "distorted" in fname:
-                dataset_0 = get_symmetry_dataset(cell, symprec=1e-1)
-            else:
-                dataset_0 = get_symmetry_dataset(cell, symprec=1e-5)
-            ref_cell_0 = (
-                dataset_0["std_lattice"],
-                dataset_0["std_positions"],
-                dataset_0["std_types"],
-            )
-            dataset_1 = get_symmetry_dataset(ref_cell_0, symprec=1e-5)
-            # Check the same space group type is found.
-            self.assertEqual(dataset_1["number"], spgnum, msg=("%s" % fname))
-
-            # Check if the same structure is obtained when applying
-            # standardization again, i.e., examining non cycling behaviour.
-            # Currently only for orthorhombic.
-            if (
-                "cubic" in fname
-                or "hexagonal" in fname
-                or "monoclinic" in fname
-                or "orthorhombic" in fname
-                or "tetragonal" in fname
-                or "triclinic" in fname
-                or "trigonal" in fname
-                or "distorted" in fname
-            ):
-                ref_cell_1 = (
-                    dataset_1["std_lattice"],
-                    dataset_1["std_positions"],
-                    dataset_1["std_types"],
-                )
-                dataset_2 = get_symmetry_dataset(ref_cell_1, symprec=1e-5)
-                np.testing.assert_equal(
-                    dataset_1["std_types"],
-                    dataset_2["std_types"],
-                    err_msg="%s" % fname,
-                )
-                np.testing.assert_allclose(
-                    dataset_1["std_lattice"],
-                    dataset_2["std_lattice"],
-                    atol=1e-5,
-                    err_msg="%s" % fname,
-                )
-                diff = dataset_1["std_positions"] - dataset_2["std_positions"]
-                diff -= np.rint(diff)
-                np.testing.assert_allclose(diff, 0, atol=1e-5, err_msg="%s" % fname)
-
-    def test_find_primitive(self):
-        for fname in self._filenames:
-            cell = read_vasp(fname)
-            if "distorted" in fname:
-                symprec = 1e-1
-            else:
-                symprec = 1e-5
-
-            dataset = get_symmetry_dataset(cell, symprec=symprec)
-            primitive = find_primitive(cell, symprec=symprec)
-
-            spg_type = get_spacegroup_type(dataset["hall_number"])
-            c = spg_type["international_short"][0]
-            if c in ["A", "B", "C", "I"]:
-                multiplicity = 2
-            elif c == "F":
-                multiplicity = 4
-            elif c == "R":
-                self.assertEqual(spg_type["choice"], "H")
-                if spg_type["choice"] == "H":
-                    multiplicity = 3
-                else:  # spg_type['choice'] == 'R'
-                    multiplicity = 1
-            else:
-                multiplicity = 1
-            self.assertEqual(
-                len(dataset["std_types"]),
-                len(primitive[2]) * multiplicity,
-                msg=("multi: %d, %s" % (multiplicity, fname)),
-            )
-
-    def test_magnetic_spacegroup_type(self):
-        # P 3 -2"
-        actual1 = get_magnetic_spacegroup_type(1279)
-        expect1 = {
-            "uni_number": 1279,
-            "litvin_number": 1279,
-            "bns_number": "156.49",
-            "og_number": "156.1.1279",
-            "number": 156,
-            "type": 1,
-        }
-        assert actual1 == expect1
-
-        # -P 2 2ab 1'
-        actual2 = get_magnetic_spacegroup_type(452)
-        expect2 = {
-            "uni_number": 452,
-            "litvin_number": 442,
-            "bns_number": "55.354",
-            "og_number": "55.2.442",
-            "number": 55,
-            "type": 2,
-        }
-        assert actual2 == expect2
-
-        # P 31 2 1c' (0 0 1)
-        actual3 = get_magnetic_spacegroup_type(1262)
-        expect3 = {
-            "uni_number": 1262,
-            "litvin_number": 1270,
-            "bns_number": "151.32",
-            "og_number": "153.4.1270",
-            "number": 151,
-            "type": 4,
-        }
-        assert actual3 == expect3
-
-    def test_magnetic_symmetry_database(self):
-        # UNI: R31'_c[R3] (1242), BNS: R_I3 (146.12)
-
-        # Hexagonal axes: hall_number: 433
-        data_h_actual = get_magnetic_symmetry_from_database(1242)
-        for key in ["rotations", "translations", "time_reversals"]:
-            assert len(data_h_actual[key]) == 18
-
-        # Rhombohedral axes: hall_number: 434
-        data_r_actual = get_magnetic_symmetry_from_database(1242, hall_number=434)
-        data_r_expect = {
-            "rotations": np.array(
+def get_spgnum(name: str) -> int:
+    """Get number reference from filename."""
+    file_name = pathlib.Path(name).stem
+    spgnum = int(file_name.split("_")[1])
+    return spgnum
+
+
+def test_get_symmetry_dataset(crystal_data: CrystalData):
+    symprec = 1e-5
+    dataset = get_symmetry_dataset(crystal_data.cell, symprec=symprec)
+    spgnum = get_spgnum(crystal_data.name)
+    assert dataset.number == spgnum
+
+    for i in range(spg_to_hall[spgnum - 1], spg_to_hall[spgnum]):
+        dataset_with_hall_number = get_symmetry_dataset(
+            crystal_data.cell, hall_number=i, symprec=symprec
+        )
+        assert dataset_with_hall_number.hall_number == i
+        spg_type = get_spacegroup_type(dataset_with_hall_number.hall_number)
+        assert dataset_with_hall_number.international == spg_type.international_short
+        assert dataset_with_hall_number.hall == spg_type.hall_symbol
+        assert dataset_with_hall_number.choice == spg_type.choice
+        assert dataset_with_hall_number.pointgroup == spg_type.pointgroup_international
+
+    wyckoffs = dataset.wyckoffs
+    assert wyckoffs == crystal_data.ref["wyckoffs"]
+
+
+def test_standardize_cell_and_pointgroup(crystal_data: CrystalData):
+    spgnum = get_spgnum(crystal_data.name)
+    symprec = 1e-5
+    std_cell = standardize_cell(
+        crystal_data.cell,
+        to_primitive=False,
+        no_idealize=True,
+        symprec=symprec,
+    )
+    dataset = get_symmetry_dataset(std_cell, symprec=symprec)
+    assert dataset.number == spgnum
+
+    # The test for point group has to be done after standardization.
+    ptg_symbol, _, _ = get_pointgroup(dataset.rotations)
+    assert dataset.pointgroup == ptg_symbol
+
+
+def test_standardize_cell_from_primitive(crystal_data: CrystalData):
+    spgnum = get_spgnum(crystal_data.name)
+    symprec = 1e-5
+    prim_cell = standardize_cell(
+        crystal_data.cell,
+        to_primitive=True,
+        no_idealize=True,
+        symprec=symprec,
+    )
+    std_cell = standardize_cell(
+        prim_cell,
+        to_primitive=False,
+        no_idealize=True,
+        symprec=symprec,
+    )
+    dataset = get_symmetry_dataset(std_cell, symprec=symprec)
+    assert dataset.number == spgnum
+
+
+def test_standardize_cell_to_primitive(crystal_data: CrystalData):
+    spgnum = get_spgnum(crystal_data.name)
+    symprec = 1e-5
+    prim_cell = standardize_cell(
+        crystal_data.cell,
+        to_primitive=True,
+        no_idealize=True,
+        symprec=symprec,
+    )
+    dataset = get_symmetry_dataset(prim_cell, symprec=symprec)
+    assert dataset.number == spgnum
+
+
+def test_refine_cell(crystal_data_dataset):
+    crystal_data = crystal_data_dataset["crystal_data"]
+    dataset_0 = crystal_data_dataset["dataset"]
+    symprec = crystal_data_dataset["symprec"]
+    spgnum = get_spgnum(crystal_data.name)
+    ref_cell_0 = (
+        dataset_0.std_lattice,
+        dataset_0.std_positions,
+        dataset_0.std_types,
+    )
+    dataset_1 = get_symmetry_dataset(ref_cell_0, symprec=symprec)
+    # Check the same space group type is found.
+    assert dataset_1.number == spgnum
+
+    # Check if the same structure is obtained when applying
+    # standardization again, i.e., examining non cycling behaviour.
+    # Currently only for orthorhombic.
+
+    ref_cell_1 = (
+        dataset_1.std_lattice,
+        dataset_1.std_positions,
+        dataset_1.std_types,
+    )
+    dataset_2 = get_symmetry_dataset(ref_cell_1, symprec=symprec)
+    np.testing.assert_equal(
+        dataset_1.std_types,
+        dataset_2.std_types,
+    )
+    np.testing.assert_allclose(
+        dataset_1.std_lattice,
+        dataset_2.std_lattice,
+        atol=symprec,
+    )
+    diff = dataset_1.std_positions - dataset_2.std_positions
+    diff -= np.rint(diff)
+    np.testing.assert_allclose(diff, 0, atol=symprec)
+
+
+def test_get_spacegroup():
+    cell = (
+        [
+            [1.0, 0.0, 0.0],
+            [0.0, 1.0, 0.0],
+            [0.0, 0.0, 1.0],
+        ],
+        [
+            [0.0, 0.0, 0.0],
+            [0.0, 0.5, 0.5],
+            [0.5, 0.0, 0.5],
+            [0.5, 0.5, 0.0],
+        ],
+        [0, 0, 0, 0],
+    )
+    assert get_spacegroup(cell) == "Fm-3m (225)"
+    assert get_spacegroup(cell, symbol_type=1) == "Oh^5 (225)"
+
+
+def test_find_primitive(crystal_data_dataset):
+    crystal_data = crystal_data_dataset["crystal_data"]
+    dataset = crystal_data_dataset["dataset"]
+    symprec = crystal_data_dataset["symprec"]
+    primitive = find_primitive(crystal_data.cell, symprec=symprec)
+
+    spg_type = get_spacegroup_type(dataset.hall_number)
+    c = spg_type.international_short[0]
+    if c in ["A", "B", "C", "I"]:
+        multiplicity = 2
+    elif c == "F":
+        multiplicity = 4
+    elif c == "R":
+        assert spg_type.choice == "H"
+        if spg_type.choice == "H":
+            multiplicity = 3
+        else:  # spg_type['choice'] == 'R'
+            multiplicity = 1
+    else:
+        multiplicity = 1
+    assert len(dataset.std_types) == len(primitive[2]) * multiplicity
+
+
+def test_magnetic_spacegroup_type():
+    # P 3 -2"
+    actual1 = get_magnetic_spacegroup_type(1279)
+    expect1 = MagneticSpaceGroupType(
+        uni_number=1279,
+        litvin_number=1279,
+        bns_number="156.49",
+        og_number="156.1.1279",
+        number=156,
+        type=1,
+    )
+    assert actual1 == expect1
+
+    # -P 2 2ab 1'
+    actual2 = get_magnetic_spacegroup_type(452)
+    expect2 = MagneticSpaceGroupType(
+        uni_number=452,
+        litvin_number=442,
+        bns_number="55.354",
+        og_number="55.2.442",
+        number=55,
+        type=2,
+    )
+    assert actual2 == expect2
+
+    # P 31 2 1c' (0 0 1)
+    actual3 = get_magnetic_spacegroup_type(1262)
+    expect3 = MagneticSpaceGroupType(
+        uni_number=1262,
+        litvin_number=1270,
+        bns_number="151.32",
+        og_number="153.4.1270",
+        number=151,
+        type=4,
+    )
+    assert actual3 == expect3
+
+
+def test_magnetic_symmetry_database():
+    # UNI: R31'_c[R3] (1242), BNS: R_I3 (146.12)
+
+    # Hexagonal axes: hall_number: 433
+    data_h_actual = get_magnetic_symmetry_from_database(1242)
+    for key in ["rotations", "translations", "time_reversals"]:
+        assert len(data_h_actual[key]) == 18
+
+    # Rhombohedral axes: hall_number: 434
+    data_r_actual = get_magnetic_symmetry_from_database(1242, hall_number=434)
+    data_r_expect = {
+        "rotations": np.array(
+            [
+                # x,y,z
                 [
-                    # x,y,z
-                    [
-                        [1, 0, 0],
-                        [0, 1, 0],
-                        [0, 0, 1],
-                    ],
-                    # y,z,x
-                    [
-                        [0, 0, 1],
-                        [1, 0, 0],
-                        [0, 1, 0],
-                    ],
-                    # y+1/2,z+1/2,x+1/2'
-                    [
-                        [0, 0, 1],
-                        [1, 0, 0],
-                        [0, 1, 0],
-                    ],
-                    # z,x,y
-                    [
-                        [0, 1, 0],
-                        [0, 0, 1],
-                        [1, 0, 0],
-                    ],
-                    # x+1/2,y+1/2,z+1/2'
-                    [
-                        [1, 0, 0],
-                        [0, 1, 0],
-                        [0, 0, 1],
-                    ],
-                    # z+1/2,x+1/2,y+1/2'
-                    [
-                        [0, 1, 0],
-                        [0, 0, 1],
-                        [1, 0, 0],
-                    ],
+                    [1, 0, 0],
+                    [0, 1, 0],
+                    [0, 0, 1],
                 ],
-                dtype=np.int32,
-            ),
-            "translations": np.array(
+                # y,z,x
                 [
-                    [0, 0, 0],
-                    [0, 0, 0],
-                    [0.5, 0.5, 0.5],
-                    [0, 0, 0],
-                    [0.5, 0.5, 0.5],
-                    [0.5, 0.5, 0.5],
+                    [0, 0, 1],
+                    [1, 0, 0],
+                    [0, 1, 0],
                 ],
-            ),
-            "time_reversals": np.array(
+                # y+1/2,z+1/2,x+1/2'
                 [
-                    [0, 0, 1, 0, 1, 1],
+                    [0, 0, 1],
+                    [1, 0, 0],
+                    [0, 1, 0],
                 ],
-            ),
-        }
-        for key in ["rotations", "translations", "time_reversals"]:
-            assert np.allclose(data_r_actual[key], data_r_expect[key])
-
-
-if __name__ == "__main__":
-    suite = unittest.TestLoader().loadTestsFromTestCase(TestSpglib)
-    unittest.TextTestRunner(verbosity=2).run(suite)
-    # unittest.main()
+                # z,x,y
+                [
+                    [0, 1, 0],
+                    [0, 0, 1],
+                    [1, 0, 0],
+                ],
+                # x+1/2,y+1/2,z+1/2'
+                [
+                    [1, 0, 0],
+                    [0, 1, 0],
+                    [0, 0, 1],
+                ],
+                # z+1/2,x+1/2,y+1/2'
+                [
+                    [0, 1, 0],
+                    [0, 0, 1],
+                    [1, 0, 0],
+                ],
+            ],
+            dtype=np.int32,
+        ),
+        "translations": np.array(
+            [
+                [0, 0, 0],
+                [0, 0, 0],
+                [0.5, 0.5, 0.5],
+                [0, 0, 0],
+                [0.5, 0.5, 0.5],
+                [0.5, 0.5, 0.5],
+            ],
+        ),
+        "time_reversals": np.array(
+            [
+                [0, 0, 1, 0, 1, 1],
+            ],
+        ),
+    }
+    for key in ["rotations", "translations", "time_reversals"]:
+        assert np.allclose(data_r_actual[key], data_r_expect[key])
diff --git a/test/functional/python/vasp.py b/test/functional/python/vasp.py
deleted file mode 100644
index 3c2d34d2e..000000000
--- a/test/functional/python/vasp.py
+++ /dev/null
@@ -1,251 +0,0 @@
-# Copyright (C) 2011 Atsushi Togo
-# All rights reserved.
-#
-# This file is part of phonopy.
-#
-# Redistribution and use in source and binary forms, with or without
-# modification, are permitted provided that the following conditions
-# are met:
-#
-# * Redistributions of source code must retain the above copyright
-#   notice, this list of conditions and the following disclaimer.
-#
-# * Redistributions in binary form must reproduce the above copyright
-#   notice, this list of conditions and the following disclaimer in
-#   the documentation and/or other materials provided with the
-#   distribution.
-#
-# * Neither the name of the phonopy project nor the names of its
-#   contributors may be used to endorse or promote products derived
-#   from this software without specific prior written permission.
-#
-# THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS
-# "AS IS" AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT
-# LIMITED TO, THE IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS
-# FOR A PARTICULAR PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL THE
-# COPYRIGHT HOLDER OR CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT,
-# INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING,
-# BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES;
-# LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER
-# CAUSED AND ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT
-# LIABILITY, OR TORT (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN
-# ANY WAY OUT OF THE USE OF THIS SOFTWARE, EVEN IF ADVISED OF THE
-# POSSIBILITY OF SUCH DAMAGE.
-
-import numpy as np
-
-try:
-    from StringIO import StringIO
-except ImportError:
-    from io import StringIO
-
-
-def read_vasp(filename):
-    with open(filename) as f:
-        lines = f.readlines()
-        return _get_cell(lines)
-    return None
-
-
-def read_vasp_from_strings(strings):
-    return _get_cell(StringIO(strings).readlines())
-
-
-def _get_cell(lines):
-    line1 = [x for x in lines[0].split()]
-    if _is_exist_symbols(line1):
-        symbols = line1
-    else:
-        symbols = None
-
-    scale = float(lines[1])
-
-    lattice = []
-    for i in range(2, 5):
-        lattice.append([float(x) for x in lines[i].split()[:3]])
-    lattice = np.array(lattice) * scale
-
-    try:
-        num_atoms = np.array([int(x) for x in lines[5].split()])
-        line_at = 6
-    except ValueError:
-        symbols = [x for x in lines[5].split()]
-        num_atoms = np.array([int(x) for x in lines[6].split()])
-        line_at = 7
-
-    numbers = _expand_symbols(num_atoms, symbols)
-
-    if lines[line_at][0].lower() == "s":
-        line_at += 1
-
-    is_cartesian = False
-    if lines[line_at][0].lower() == "c" or lines[line_at][0].lower() == "k":
-        is_cartesian = True
-
-    line_at += 1
-
-    positions = []
-    for i in range(line_at, line_at + num_atoms.sum()):
-        positions.append([float(x) for x in lines[i].split()[:3]])
-
-    if is_cartesian:
-        positions = np.dot(positions, np.linalg.inv(lattice))
-
-    return (lattice, positions, numbers)
-
-
-def _expand_symbols(num_atoms, symbols=None):
-    expanded_symbols = []
-    is_symbols = True
-    if symbols is None:
-        is_symbols = False
-    else:
-        if len(symbols) != len(num_atoms):
-            is_symbols = False
-        else:
-            for s in symbols:
-                if s not in symbol_map:
-                    is_symbols = False
-                    break
-
-    if is_symbols:
-        for s, num in zip(symbols, num_atoms):
-            expanded_symbols += [
-                symbol_map[s],
-            ] * num
-    else:
-        for i, num in enumerate(num_atoms):
-            expanded_symbols += [
-                i + 1,
-            ] * num
-
-    return expanded_symbols
-
-
-def _is_exist_symbols(symbols):
-    for s in symbols:
-        if s not in symbol_map:
-            return False
-    return True
-
-
-symbol_map = {
-    "H": 1,
-    "He": 2,
-    "Li": 3,
-    "Be": 4,
-    "B": 5,
-    "C": 6,
-    "N": 7,
-    "O": 8,
-    "F": 9,
-    "Ne": 10,
-    "Na": 11,
-    "Mg": 12,
-    "Al": 13,
-    "Si": 14,
-    "P": 15,
-    "S": 16,
-    "Cl": 17,
-    "Ar": 18,
-    "K": 19,
-    "Ca": 20,
-    "Sc": 21,
-    "Ti": 22,
-    "V": 23,
-    "Cr": 24,
-    "Mn": 25,
-    "Fe": 26,
-    "Co": 27,
-    "Ni": 28,
-    "Cu": 29,
-    "Zn": 30,
-    "Ga": 31,
-    "Ge": 32,
-    "As": 33,
-    "Se": 34,
-    "Br": 35,
-    "Kr": 36,
-    "Rb": 37,
-    "Sr": 38,
-    "Y": 39,
-    "Zr": 40,
-    "Nb": 41,
-    "Mo": 42,
-    "Tc": 43,
-    "Ru": 44,
-    "Rh": 45,
-    "Pd": 46,
-    "Ag": 47,
-    "Cd": 48,
-    "In": 49,
-    "Sn": 50,
-    "Sb": 51,
-    "Te": 52,
-    "I": 53,
-    "Xe": 54,
-    "Cs": 55,
-    "Ba": 56,
-    "La": 57,
-    "Ce": 58,
-    "Pr": 59,
-    "Nd": 60,
-    "Pm": 61,
-    "Sm": 62,
-    "Eu": 63,
-    "Gd": 64,
-    "Tb": 65,
-    "Dy": 66,
-    "Ho": 67,
-    "Er": 68,
-    "Tm": 69,
-    "Yb": 70,
-    "Lu": 71,
-    "Hf": 72,
-    "Ta": 73,
-    "W": 74,
-    "Re": 75,
-    "Os": 76,
-    "Ir": 77,
-    "Pt": 78,
-    "Au": 79,
-    "Hg": 80,
-    "Tl": 81,
-    "Pb": 82,
-    "Bi": 83,
-    "Po": 84,
-    "At": 85,
-    "Rn": 86,
-    "Fr": 87,
-    "Ra": 88,
-    "Ac": 89,
-    "Th": 90,
-    "Pa": 91,
-    "U": 92,
-    "Np": 93,
-    "Pu": 94,
-    "Am": 95,
-    "Cm": 96,
-    "Bk": 97,
-    "Cf": 98,
-    "Es": 99,
-    "Fm": 100,
-    "Md": 101,
-    "No": 102,
-    "Lr": 103,
-    "Rf": 104,
-    "Db": 105,
-    "Sg": 106,
-    "Bh": 107,
-    "Hs": 108,
-    "Mt": 109,
-    "Ds": 110,
-    "Rg": 111,
-    "Cn": 112,
-    "Nh": 113,
-    "Fl": 114,
-    "Mc": 115,
-    "Lv": 116,
-    "Ts": 117,
-    "Og": 118,
-}
diff --git a/test/integration/CMakeLists.txt b/test/integration/CMakeLists.txt
index 08deaf92c..c80b4845f 100644
--- a/test/integration/CMakeLists.txt
+++ b/test/integration/CMakeLists.txt
@@ -1,8 +1,5 @@
-list(APPEND ctest_labels integration_tests)
-set(test_sources "")
-if (test_sources)
-	configure_spglib_tests(TARGET Spglib_tests
-			SOURCES ${test_sources}
-			LABELS ${ctest_labels}
-			)
-endif ()
+set_property(DIRECTORY APPEND
+        PROPERTY LABELS integration_tests
+)
+#Spglib_add_gtest(TARGET Spglib_tests SOURCES
+#)
diff --git a/test/package/CMakeLists.txt b/test/package/CMakeLists.txt
new file mode 100644
index 000000000..bc17c9d3a
--- /dev/null
+++ b/test/package/CMakeLists.txt
@@ -0,0 +1,15 @@
+set_property(DIRECTORY APPEND
+        PROPERTY LABELS package
+)
+
+set(test_list
+        FetchContent
+        find_package
+)
+if (NOT Spglib_IS_TOP_LEVEL)
+    list(APPEND test_list pkg-config)
+endif ()
+
+foreach (test IN LISTS test_list)
+    Spglib_add_test(${test} TEST_NAME test-${test})
+endforeach ()
diff --git a/test/package/FetchContent/CMakeLists.txt b/test/package/FetchContent/CMakeLists.txt
new file mode 100644
index 000000000..816e25d23
--- /dev/null
+++ b/test/package/FetchContent/CMakeLists.txt
@@ -0,0 +1,60 @@
+cmake_minimum_required(VERSION 3.25...3.29)
+project(example_spglib LANGUAGES C)
+
+include(FetchContent)
+
+if (DEFINED ENV{PACKIT_SOURCE_URL})
+    set(git_repo $ENV{PACKIT_SOURCE_URL})
+else ()
+    set(git_repo https://github.com/spglib/spglib)
+endif ()
+if (DEFINED ENV{PACKIT_SOURCE_SHA})
+    set(git_tag $ENV{PACKIT_SOURCE_SHA})
+elseif (DEFINED ENV{PACKIT_COMMIT_SHA})
+    set(git_tag $ENV{PACKIT_COMMIT_SHA})
+else ()
+    set(git_tag develop)
+endif ()
+
+FetchContent_Declare(Spglib
+        GIT_REPOSITORY ${git_repo}
+        GIT_TAG ${git_tag}
+)
+FetchContent_MakeAvailable(Spglib)
+
+add_executable(main_c src/main.c)
+target_link_libraries(main_c PRIVATE Spglib::symspg)
+
+enable_testing()
+
+add_test(NAME smoke_test_c
+        COMMAND $<TARGET_FILE:main_c>
+)
+set_tests_properties(smoke_test_c PROPERTIES
+        PASS_REGULAR_EXPRESSION "^Spglib version: ${Spglib_VERSION}\n*$"
+)
+if (CMAKE_VERSION VERSION_GREATER_EQUAL 3.27)
+    # https://stackoverflow.com/a/77990416
+    set_property(TEST smoke_test_c APPEND PROPERTY
+            ENVIRONMENT_MODIFICATION "PATH=path_list_prepend:$<JOIN:$<TARGET_RUNTIME_DLL_DIRS:main_c>,\;>"
+    )
+endif ()
+
+if (SPGLIB_WITH_Fortran)
+    enable_language(Fortran)
+    add_executable(main_Fortran src/main.F90)
+    target_link_libraries(main_Fortran PRIVATE Spglib::fortran)
+    add_test(NAME smoke_test_Fortran
+            COMMAND $<TARGET_FILE:main_Fortran>
+    )
+    set_tests_properties(smoke_test_Fortran PROPERTIES
+            PASS_REGULAR_EXPRESSION
+            "^[ \n]*Spglib version: ${Spglib_VERSION}[ \n]*Spglib_Fortran version: ${Spglib_VERSION}[ \n]*$"
+    )
+    if (CMAKE_VERSION VERSION_GREATER_EQUAL 3.27)
+        # https://stackoverflow.com/a/77990416
+        set_property(TEST smoke_test_Fortran APPEND PROPERTY
+                ENVIRONMENT_MODIFICATION "PATH=path_list_prepend:$<JOIN:$<TARGET_RUNTIME_DLL_DIRS:main_Fortran>,\;>"
+        )
+    endif ()
+endif ()
diff --git a/test/package/FetchContent/c/CMakeLists.txt b/test/package/FetchContent/c/CMakeLists.txt
deleted file mode 100644
index f44727249..000000000
--- a/test/package/FetchContent/c/CMakeLists.txt
+++ /dev/null
@@ -1,26 +0,0 @@
-cmake_minimum_required(VERSION 3.11)
-project(example_spglib LANGUAGES C)
-
-include(FetchContent)
-
-if (DEFINED ENV{PACKIT_SOURCE_URL})
-	set(git_repo $ENV{PACKIT_SOURCE_URL})
-else ()
-	set(git_repo https://github.com/spglib/spglib)
-endif ()
-if (DEFINED ENV{PACKIT_SOURCE_SHA})
-	set(git_tag $ENV{PACKIT_SOURCE_SHA})
-elseif (DEFINED ENV{PACKIT_COMMIT_SHA})
-	set(git_tag $ENV{PACKIT_COMMIT_SHA})
-else ()
-	set(git_tag develop)
-endif ()
-
-FetchContent_Declare(Spglib
-		GIT_REPOSITORY ${git_repo}
-		GIT_TAG ${git_tag}
-)
-FetchContent_MakeAvailable(Spglib)
-
-add_executable(main main.c)
-target_link_libraries(main PRIVATE Spglib::symspg)
diff --git a/test/package/FetchContent/c/main.c b/test/package/FetchContent/c/main.c
deleted file mode 120000
index 45f666c70..000000000
--- a/test/package/FetchContent/c/main.c
+++ /dev/null
@@ -1 +0,0 @@
-../../main.c
\ No newline at end of file
diff --git a/test/package/FetchContent/c/main.fmf b/test/package/FetchContent/c/main.fmf
deleted file mode 100644
index a4949ab67..000000000
--- a/test/package/FetchContent/c/main.fmf
+++ /dev/null
@@ -1,5 +0,0 @@
-summary:
-  Test FetchContent for C library
-require+:
-  - gcc
-tag+: [ c_api ]
diff --git a/test/package/FetchContent/fortran/CMakeLists.txt b/test/package/FetchContent/fortran/CMakeLists.txt
deleted file mode 100644
index dfeae884e..000000000
--- a/test/package/FetchContent/fortran/CMakeLists.txt
+++ /dev/null
@@ -1,27 +0,0 @@
-cmake_minimum_required(VERSION 3.11)
-project(example_spglib LANGUAGES Fortran)
-
-include(FetchContent)
-set(SPGLIB_WITH_Fortran ON CACHE BOOL "Overwrite" FORCE)
-
-if (DEFINED ENV{PACKIT_SOURCE_URL})
-	set(git_repo $ENV{PACKIT_SOURCE_URL})
-else ()
-	set(git_repo https://github.com/spglib/spglib)
-endif ()
-if (DEFINED ENV{PACKIT_SOURCE_SHA})
-	set(git_tag $ENV{PACKIT_SOURCE_SHA})
-elseif (DEFINED ENV{PACKIT_COMMIT_SHA})
-	set(git_tag $ENV{PACKIT_COMMIT_SHA})
-else ()
-	set(git_tag develop)
-endif ()
-
-FetchContent_Declare(Spglib
-		GIT_REPOSITORY ${git_repo}
-		GIT_TAG ${git_tag}
-)
-FetchContent_MakeAvailable(Spglib)
-
-add_executable(main main.F90)
-target_link_libraries(main PRIVATE Spglib::fortran)
diff --git a/test/package/FetchContent/fortran/main.F90 b/test/package/FetchContent/fortran/main.F90
deleted file mode 120000
index 50e068fff..000000000
--- a/test/package/FetchContent/fortran/main.F90
+++ /dev/null
@@ -1 +0,0 @@
-../../main.F90
\ No newline at end of file
diff --git a/test/package/FetchContent/fortran/main.fmf b/test/package/FetchContent/fortran/main.fmf
deleted file mode 100644
index 8ba91efce..000000000
--- a/test/package/FetchContent/fortran/main.fmf
+++ /dev/null
@@ -1,5 +0,0 @@
-summary:
-  Test FetchContent for Fortran library
-require+:
-  - gcc-gfortran
-tag+: [ fortran_api ]
diff --git a/test/package/FetchContent/main.fmf b/test/package/FetchContent/main.fmf
deleted file mode 100644
index 968f215e6..000000000
--- a/test/package/FetchContent/main.fmf
+++ /dev/null
@@ -1,3 +0,0 @@
-require+:
-  - git
-tag+: [ FetchContent ]
diff --git a/test/package/FetchContent/src b/test/package/FetchContent/src
new file mode 120000
index 000000000..e057607ed
--- /dev/null
+++ b/test/package/FetchContent/src
@@ -0,0 +1 @@
+../src/
\ No newline at end of file
diff --git a/test/package/find_package/CMakeLists.txt b/test/package/find_package/CMakeLists.txt
new file mode 100644
index 000000000..107c08465
--- /dev/null
+++ b/test/package/find_package/CMakeLists.txt
@@ -0,0 +1,47 @@
+cmake_minimum_required(VERSION 3.25...3.29)
+project(example_spglib LANGUAGES C)
+
+set(extra_args)
+if (SPGLIB_WITH_Fortran)
+    list(APPEND extra_args
+            COMPONENTS fortran
+    )
+    enable_language(Fortran)
+endif ()
+find_package(Spglib REQUIRED ${extra_args})
+
+add_executable(main_c src/main.c)
+target_link_libraries(main_c PRIVATE Spglib::symspg)
+
+enable_testing()
+
+add_test(NAME smoke_test_c
+        COMMAND $<TARGET_FILE:main_c>
+)
+set_tests_properties(smoke_test_c PROPERTIES
+        PASS_REGULAR_EXPRESSION "^Spglib version: ${Spglib_VERSION}\n*$"
+)
+if (CMAKE_VERSION VERSION_GREATER_EQUAL 3.27)
+    # https://stackoverflow.com/a/77990416
+    set_property(TEST smoke_test_c APPEND PROPERTY
+            ENVIRONMENT_MODIFICATION "PATH=path_list_prepend:$<JOIN:$<TARGET_RUNTIME_DLL_DIRS:main_c>,\;>"
+    )
+endif ()
+
+if (SPGLIB_WITH_Fortran)
+    add_executable(main_Fortran src/main.F90)
+    target_link_libraries(main_Fortran PRIVATE Spglib::fortran)
+    add_test(NAME smoke_test_Fortran
+            COMMAND $<TARGET_FILE:main_Fortran>
+    )
+    set_tests_properties(smoke_test_Fortran PROPERTIES
+            PASS_REGULAR_EXPRESSION
+            "^[ \n]*Spglib version: ${Spglib_VERSION}[ \n]*Spglib_Fortran version: ${Spglib_VERSION}[ \n]*$"
+    )
+    if (CMAKE_VERSION VERSION_GREATER_EQUAL 3.27)
+        # https://stackoverflow.com/a/77990416
+        set_property(TEST smoke_test_Fortran APPEND PROPERTY
+                ENVIRONMENT_MODIFICATION "PATH=path_list_prepend:$<JOIN:$<TARGET_RUNTIME_DLL_DIRS:main_Fortran>,\;>"
+        )
+    endif ()
+endif ()
diff --git a/test/package/find_package/c/CMakeLists.txt b/test/package/find_package/c/CMakeLists.txt
deleted file mode 100644
index fc2dba998..000000000
--- a/test/package/find_package/c/CMakeLists.txt
+++ /dev/null
@@ -1,7 +0,0 @@
-cmake_minimum_required(VERSION 3.11)
-project(example_spglib LANGUAGES C)
-
-find_package(Spglib REQUIRED)
-
-add_executable(main main.c)
-target_link_libraries(main PRIVATE Spglib::symspg)
diff --git a/test/package/find_package/c/main.c b/test/package/find_package/c/main.c
deleted file mode 120000
index 45f666c70..000000000
--- a/test/package/find_package/c/main.c
+++ /dev/null
@@ -1 +0,0 @@
-../../main.c
\ No newline at end of file
diff --git a/test/package/find_package/c/main.fmf b/test/package/find_package/c/main.fmf
deleted file mode 100644
index aff8ea878..000000000
--- a/test/package/find_package/c/main.fmf
+++ /dev/null
@@ -1,5 +0,0 @@
-summary:
-  Test find_package for C library
-require+:
-  - gcc
-tag+: [ c_api ]
diff --git a/test/package/find_package/fortran/CMakeLists.txt b/test/package/find_package/fortran/CMakeLists.txt
deleted file mode 100644
index 574df7153..000000000
--- a/test/package/find_package/fortran/CMakeLists.txt
+++ /dev/null
@@ -1,7 +0,0 @@
-cmake_minimum_required(VERSION 3.11)
-project(example_spglib LANGUAGES Fortran)
-
-find_package(Spglib REQUIRED COMPONENTS fortran)
-
-add_executable(main main.F90)
-target_link_libraries(main PRIVATE Spglib::fortran)
diff --git a/test/package/find_package/fortran/main.F90 b/test/package/find_package/fortran/main.F90
deleted file mode 120000
index 50e068fff..000000000
--- a/test/package/find_package/fortran/main.F90
+++ /dev/null
@@ -1 +0,0 @@
-../../main.F90
\ No newline at end of file
diff --git a/test/package/find_package/fortran/main.fmf b/test/package/find_package/fortran/main.fmf
deleted file mode 100644
index fd111ec97..000000000
--- a/test/package/find_package/fortran/main.fmf
+++ /dev/null
@@ -1,5 +0,0 @@
-summary:
-  Test find_package for Fortran library
-require+:
-  - gcc-gfortran
-tag+: [ fortran_api ]
diff --git a/test/package/find_package/main.fmf b/test/package/find_package/main.fmf
deleted file mode 100644
index 3844cb707..000000000
--- a/test/package/find_package/main.fmf
+++ /dev/null
@@ -1 +0,0 @@
-tag+: [ find_package ]
diff --git a/test/package/find_package/src b/test/package/find_package/src
new file mode 120000
index 000000000..e057607ed
--- /dev/null
+++ b/test/package/find_package/src
@@ -0,0 +1 @@
+../src/
\ No newline at end of file
diff --git a/test/package/main.F90 b/test/package/main.F90
deleted file mode 100644
index 49752c4be..000000000
--- a/test/package/main.F90
+++ /dev/null
@@ -1,32 +0,0 @@
-program spglib_example
-    use, intrinsic :: iso_c_binding
-    use spglib_f08, only: SpglibDataset, spg_get_dataset
-    implicit none
-
-    ! TODO: This should be more minimal, with only get_version()
-
-    ! Wurtzite structure (P6_3mc)
-    real(c_double) :: lattice(3, 3)
-    real(c_double) :: positions(3, 4)
-    integer(c_int) :: atom_types(4)
-    integer(c_int) :: num_atom = 4
-    real(c_double) :: symprec = 1e-5
-    type(SpglibDataset) :: dset
-    integer :: number
-
-    ! Transposed arrays with respect to those in C format
-    ! to keep the same memory order.
-    lattice(:, 1) = [3.111, -1.5555, 0.0]
-    lattice(:, 2) = [0.0, 2.6942050311733885, 0.0]
-    lattice(:, 3) = [0.0, 0.0, 4.988]
-    positions(:, 1) = [1.0/3, 2.0/3, 0.0]
-    positions(:, 2) = [2.0/3, 1.0/3, 0.5]
-    positions(:, 3) = [1.0/3, 2.0/3, 0.6181]
-    positions(:, 4) = [2.0/3, 1.0/3, 0.1181]
-    atom_types(:) = [1, 1, 2, 2]
-
-    ! No need to deallocate SpglibDataset manually as contrasted to C
-    dset = spg_get_dataset(lattice, positions, atom_types, num_atom, symprec)
-    print '(a)', dset%international_symbol
-    print '(i0)', dset%spacegroup_number
-end program spglib_example
diff --git a/test/package/main.c b/test/package/main.c
deleted file mode 100644
index d204dc117..000000000
--- a/test/package/main.c
+++ /dev/null
@@ -1,9 +0,0 @@
-#include <stdio.h>
-
-#include "spglib.h"
-
-int main(int argc, char* argv[]) {
-    printf("Spglib version: %d.%d.%d", spg_get_major_version(),
-           spg_get_minor_version(), spg_get_micro_version());
-    return 0;
-}
diff --git a/test/package/main.fmf b/test/package/main.fmf
deleted file mode 100644
index d6adafdac..000000000
--- a/test/package/main.fmf
+++ /dev/null
@@ -1,8 +0,0 @@
-tag: [ cmake, package ]
-require:
-  - cmake
-  - rsync
-  - tree
-framework: beakerlib
-path: /
-test: ./package/test.sh
diff --git a/test/package/pkg-config/CMakeLists.txt b/test/package/pkg-config/CMakeLists.txt
new file mode 100644
index 000000000..e890434b3
--- /dev/null
+++ b/test/package/pkg-config/CMakeLists.txt
@@ -0,0 +1,44 @@
+cmake_minimum_required(VERSION 3.25...3.29)
+project(example_spglib LANGUAGES C)
+
+
+find_package(PkgConfig REQUIRED)
+pkg_check_modules(spglib REQUIRED IMPORTED_TARGET spglib)
+
+add_executable(main_c src/main.c)
+target_link_libraries(main_c PRIVATE PkgConfig::spglib)
+
+enable_testing()
+
+add_test(NAME smoke_test_c
+        COMMAND $<TARGET_FILE:main_c>
+)
+set_tests_properties(smoke_test_c PROPERTIES
+        PASS_REGULAR_EXPRESSION "^Spglib version: ${spglib_VERSION}\n*$"
+)
+if (CMAKE_VERSION VERSION_GREATER_EQUAL 3.27)
+    # https://stackoverflow.com/a/77990416
+    set_property(TEST smoke_test_c APPEND PROPERTY
+            ENVIRONMENT_MODIFICATION "PATH=path_list_prepend:$<JOIN:$<TARGET_RUNTIME_DLL_DIRS:main_c>,\;>"
+    )
+endif ()
+
+if (SPGLIB_WITH_Fortran)
+    enable_language(Fortran)
+    pkg_check_modules(spglib_fortran REQUIRED IMPORTED_TARGET spglib_f08)
+    add_executable(main_Fortran src/main.F90)
+    target_link_libraries(main_Fortran PRIVATE PkgConfig::spglib_fortran)
+    add_test(NAME smoke_test_Fortran
+            COMMAND $<TARGET_FILE:main_Fortran>
+    )
+    set_tests_properties(smoke_test_Fortran PROPERTIES
+            PASS_REGULAR_EXPRESSION
+            "^[ \n]*Spglib version: ${spglib_VERSION}[ \n]*Spglib_Fortran version: ${spglib_fortran_VERSION}[ \n]*$"
+    )
+    if (CMAKE_VERSION VERSION_GREATER_EQUAL 3.27)
+        # https://stackoverflow.com/a/77990416
+        set_property(TEST smoke_test_Fortran APPEND PROPERTY
+                ENVIRONMENT_MODIFICATION "PATH=path_list_prepend:$<JOIN:$<TARGET_RUNTIME_DLL_DIRS:main_Fortran>,\;>"
+        )
+    endif ()
+endif ()
diff --git a/test/package/pkg-config/c/CMakeLists.txt b/test/package/pkg-config/c/CMakeLists.txt
deleted file mode 100644
index 0cf37a6a0..000000000
--- a/test/package/pkg-config/c/CMakeLists.txt
+++ /dev/null
@@ -1,8 +0,0 @@
-cmake_minimum_required(VERSION 3.11)
-project(example_spglib LANGUAGES C)
-
-find_package(PkgConfig REQUIRED)
-pkg_check_modules(spglib REQUIRED IMPORTED_TARGET spglib)
-
-add_executable(main main.c)
-target_link_libraries(main PRIVATE PkgConfig::spglib)
diff --git a/test/package/pkg-config/c/main.c b/test/package/pkg-config/c/main.c
deleted file mode 120000
index 45f666c70..000000000
--- a/test/package/pkg-config/c/main.c
+++ /dev/null
@@ -1 +0,0 @@
-../../main.c
\ No newline at end of file
diff --git a/test/package/pkg-config/c/main.fmf b/test/package/pkg-config/c/main.fmf
deleted file mode 100644
index 74aa3a623..000000000
--- a/test/package/pkg-config/c/main.fmf
+++ /dev/null
@@ -1,5 +0,0 @@
-summary:
-  Test pkg-config for C library
-require+:
-  - gcc
-tag+: [ c_api ]
diff --git a/test/package/pkg-config/fortran/CMakeLists.txt b/test/package/pkg-config/fortran/CMakeLists.txt
deleted file mode 100644
index 96874799c..000000000
--- a/test/package/pkg-config/fortran/CMakeLists.txt
+++ /dev/null
@@ -1,8 +0,0 @@
-cmake_minimum_required(VERSION 3.11)
-project(example_spglib LANGUAGES Fortran)
-
-find_package(PkgConfig REQUIRED)
-pkg_check_modules(spglib REQUIRED IMPORTED_TARGET spglib_f08)
-
-add_executable(main main.F90)
-target_link_libraries(main PRIVATE PkgConfig::spglib)
diff --git a/test/package/pkg-config/fortran/main.F90 b/test/package/pkg-config/fortran/main.F90
deleted file mode 120000
index 50e068fff..000000000
--- a/test/package/pkg-config/fortran/main.F90
+++ /dev/null
@@ -1 +0,0 @@
-../../main.F90
\ No newline at end of file
diff --git a/test/package/pkg-config/fortran/main.fmf b/test/package/pkg-config/fortran/main.fmf
deleted file mode 100644
index 97a47e76c..000000000
--- a/test/package/pkg-config/fortran/main.fmf
+++ /dev/null
@@ -1,5 +0,0 @@
-summary:
-  Test pkg-config for Fortran library
-require+:
-  - gcc-gfortran
-tag+: [ fortran_api ]
diff --git a/test/package/pkg-config/main.fmf b/test/package/pkg-config/main.fmf
deleted file mode 100644
index 539f9fcdd..000000000
--- a/test/package/pkg-config/main.fmf
+++ /dev/null
@@ -1,3 +0,0 @@
-require+:
-  - pkgconf
-tag+: [ pkg-config ]
diff --git a/test/package/pkg-config/src b/test/package/pkg-config/src
new file mode 120000
index 000000000..e057607ed
--- /dev/null
+++ b/test/package/pkg-config/src
@@ -0,0 +1 @@
+../src/
\ No newline at end of file
diff --git a/test/package/src/main.F90 b/test/package/src/main.F90
new file mode 100644
index 000000000..3db6f3647
--- /dev/null
+++ b/test/package/src/main.F90
@@ -0,0 +1,8 @@
+program spglib_example
+    use, intrinsic :: iso_c_binding
+    use spglib_f08, only: spg_get_version, version
+    implicit none
+
+    print *, "Spglib version: ", spg_get_version()
+    print *, "Spglib_Fortran version: ", version
+end program spglib_example
diff --git a/test/package/src/main.c b/test/package/src/main.c
new file mode 100644
index 000000000..73fb718bd
--- /dev/null
+++ b/test/package/src/main.c
@@ -0,0 +1,8 @@
+#include <stdio.h>
+
+#include "spglib.h"
+
+int main(int argc, char* argv[]) {
+    printf("Spglib version: %s\n", spg_get_version());
+    return 0;
+}
diff --git a/test/package/test.sh b/test/package/test.sh
deleted file mode 100755
index ceb3fdce2..000000000
--- a/test/package/test.sh
+++ /dev/null
@@ -1,25 +0,0 @@
-#!/bin/bash
-# vim: dict+=/usr/share/beakerlib/dictionary.vim cpt=.,w,b,u,t,i,k
-# shellcheck disable=all
-source /usr/share/beakerlib/beakerlib.sh || exit 1
-
-rlJournalStart
-    rlPhaseStartSetup
-        rlRun "tmp=\$(mktemp -d)" 0 "Create tmp directory"
-		rlRun "rsync -rL .$TMT_TEST_NAME/ $tmp" 0 "Copy example project"
-        rlRun "pushd $tmp"
-        rlRun "tree" 0 "Show directory tree"
-        rlRun "set -o pipefail"
-    rlPhaseEnd
-
-    rlPhaseStartTest
-    	rlRun "cmake -B ./build"
-    	rlRun "cmake --build ./build"
-    	rlRun "./build/main"
-    rlPhaseEnd
-
-    rlPhaseStartCleanup
-        rlRun "popd"
-        rlRun "rm -r $tmp" 0 "Remove tmp directory"
-    rlPhaseEnd
-rlJournalEnd
diff --git a/test/pytest.fmf b/test/pytest.fmf
new file mode 100644
index 000000000..7220d966c
--- /dev/null
+++ b/test/pytest.fmf
@@ -0,0 +1,9 @@
+tag: [ pytest ]
+require:
+  - python3-pytest
+  - python3-pyyaml
+path: /functional/python
+test: python3 -m pytest -m 'not benchmark'
+adjust:
+  enabled: false
+  when: distro <= rhel-9 or distro <= centos-stream-9
diff --git a/test/unit/CMakeLists.txt b/test/unit/CMakeLists.txt
index af593331a..ad6a0a153 100644
--- a/test/unit/CMakeLists.txt
+++ b/test/unit/CMakeLists.txt
@@ -1,17 +1,27 @@
-list(APPEND ctest_labels unit_tests)
-set(test_sources
-		test_dataset_access.cpp
-		test_error.cpp
-		test_version.cpp
-		)
+set_property(DIRECTORY APPEND
+        PROPERTY LABELS unit_tests
+)
+
+Spglib_add_gtest(TARGET Spglib_tests SOURCES
+        test_dataset_access.cpp
+        test_error.cpp
+        test_version.cpp
+)
 target_compile_definitions(Spglib_tests PRIVATE
-		Spglib_VERSION=${Spglib_VERSION}
-		Spglib_VERSION_FULL=${Spglib_VERSION_FULL}
-		Spglib_COMMIT=${Spglib_COMMIT}
+        Spglib_VERSION=${Spglib_VERSION}
+        Spglib_VERSION_FULL=${Spglib_VERSION_FULL}
+        Spglib_COMMIT=${Spglib_COMMIT}
 )
-if (test_sources)
-	configure_spglib_tests(TARGET Spglib_tests
-			SOURCES ${test_sources}
-			LABELS ${ctest_labels}
-			)
+
+if (TARGET Spglib_symspg)
+    # Add non-public tests only if test-suite is run by main project
+    target_include_directories(Spglib_tests PRIVATE
+            ${Spglib_SOURCE_DIR}/src
+    )
+    target_compile_definitions(Spglib_symspg PRIVATE SPG_TESTING)
+    Spglib_add_gtest(TARGET Spglib_tests SOURCES
+            test_delaunay.cpp
+            test_niggli.cpp
+            test_symmetry.cpp
+    )
 endif ()
diff --git a/test/functional/c/test_delaunay.cpp b/test/unit/test_delaunay.cpp
similarity index 95%
rename from test/functional/c/test_delaunay.cpp
rename to test/unit/test_delaunay.cpp
index 1df99728d..73657b19d 100644
--- a/test/functional/c/test_delaunay.cpp
+++ b/test/unit/test_delaunay.cpp
@@ -18,8 +18,8 @@ TEST(Delaunay, Delaunay_reduce_layer) {
         {0, 37, 10},
         {0, 11, 3},
     };
-    const int aperiodic_axis = 0;
-    const double symprec = 1e-5;
+    int const aperiodic_axis = 0;
+    double const symprec = 1e-5;
 
     del_layer_delaunay_reduce(min_lattice, lattice, aperiodic_axis, symprec);
 
@@ -44,7 +44,7 @@ TEST(Delaunay, Delaunay_reduce) {
     auto setenv_result = setenv("SPGLIB_NUM_ATTEMPTS", "100", 1);
     ASSERT_EQ(setenv_result, 0);
 
-    const double symprec = 1e-5;
+    double const symprec = 1e-5;
     int succeeded = del_delaunay_reduce(min_lattice, lattice, symprec);
     // Default get_num_attempts() == 1000 --> succeeded == 1.
     // With get_num_attempts() == 100 --> succeeded == 0.
diff --git a/test/functional/c/test_niggli.cpp b/test/unit/test_niggli.cpp
similarity index 98%
rename from test/functional/c/test_niggli.cpp
rename to test/unit/test_niggli.cpp
index 980395d6d..d38641a02 100644
--- a/test/functional/c/test_niggli.cpp
+++ b/test/unit/test_niggli.cpp
@@ -19,7 +19,7 @@ TEST(Niggli, Niggli_reduce) {
     double inv_lat[3][3], tmat[3][3], metric[3][3];
     int int_tmat[3][3];
 
-    const double symprec = 1e-5;
+    double const symprec = 1e-5;
     mat_copy_matrix_d3(min_lattice, lattice);
 
     auto setenv_result = setenv("SPGLIB_NUM_ATTEMPTS", "100", 1);
diff --git a/test/functional/c/test_symmetry.cpp b/test/unit/test_symmetry.cpp
similarity index 88%
rename from test/functional/c/test_symmetry.cpp
rename to test/unit/test_symmetry.cpp
index e768a0738..1eb8aca98 100644
--- a/test/functional/c/test_symmetry.cpp
+++ b/test/unit/test_symmetry.cpp
@@ -13,16 +13,16 @@ TEST(Symmetry, test_get_lattice_symmetry_layer) {
     cell = nullptr;
     symmetry = nullptr;
 
-    const int size = 1;
+    int const size = 1;
     double lattice[3][3] = {
         {1, 0, 0},
         {0, 1, 0},
         {0, 0, 1},
     };
     double positions[1][3] = {{0, 0, 0}};
-    const int types[1] = {0};
-    const double symprec = 1e-5;
-    const double angle_tolerance = -1;
+    int const types[1] = {0};
+    double const symprec = 1e-5;
+    double const angle_tolerance = -1;
 
     cell = cel_alloc_cell(size, NOSPIN);
     EXPECT_EQ(spg_get_error_code(), SPGLIB_SUCCESS);
diff --git a/test/utils.c b/test/utils.c
index e6e35101b..0b944e9e1 100644
--- a/test/utils.c
+++ b/test/utils.c
@@ -3,8 +3,8 @@
 
 #include "spglib.h"
 
-void show_symmetry_operations(const int (*rotations)[3][3],
-                              const double (*translations)[3], const int size) {
+void show_symmetry_operations(int const (*rotations)[3][3],
+                              double const (*translations)[3], int const size) {
     int i, j;
     for (i = 0; i < size; i++) {
         printf("--- %d ---\n", i + 1);
@@ -17,14 +17,14 @@ void show_symmetry_operations(const int (*rotations)[3][3],
     }
 }
 
-void show_matrix_3d(const double lattice[3][3]) {
+void show_matrix_3d(double const lattice[3][3]) {
     for (int i = 0; i < 3; i++) {
         printf("%f %f %f\n", lattice[0][i], lattice[1][i], lattice[2][i]);
     }
 }
 
-void show_cell(const double lattice[3][3], const double positions[][3],
-               const int types[], const int num_atoms) {
+void show_cell(double const lattice[3][3], double const positions[][3],
+               int const types[], int const num_atoms) {
     printf("Lattice parameter:\n");
     show_matrix_3d(lattice);
     printf("Atomic positions:\n");
@@ -34,7 +34,7 @@ void show_cell(const double lattice[3][3], const double positions[][3],
     }
 }
 
-void show_spacegroup_type(const SpglibSpacegroupType spgtype) {
+void show_spacegroup_type(SpglibSpacegroupType const spgtype) {
     printf("Number:            %d\n", spgtype.number);
     printf("International:     %s\n", spgtype.international_short);
     printf("International:     %s\n", spgtype.international_full);
@@ -47,10 +47,10 @@ void show_spacegroup_type(const SpglibSpacegroupType spgtype) {
     printf("Arithmetic cc sym. %s\n", spgtype.arithmetic_crystal_class_symbol);
 }
 
-void show_magnetic_symmetry_operations(const int (*rotations)[3][3],
-                                       const double (*translations)[3],
-                                       const int *time_reversals,
-                                       const int size) {
+void show_magnetic_symmetry_operations(int const (*rotations)[3][3],
+                                       double const (*translations)[3],
+                                       int const *time_reversals,
+                                       int const size) {
     int i, j;
     for (i = 0; i < size; i++) {
         printf("--- %d ---\n", i + 1);
@@ -64,7 +64,7 @@ void show_magnetic_symmetry_operations(const int (*rotations)[3][3],
     }
 }
 
-void show_magnetic_spacegroup_type(const SpglibMagneticSpacegroupType msgtype) {
+void show_magnetic_spacegroup_type(SpglibMagneticSpacegroupType const msgtype) {
     printf("UNI Number:    %d\n", msgtype.uni_number);
     printf("Litvin Number: %d\n", msgtype.litvin_number);
     printf("BNS Number:    %s\n", msgtype.bns_number);
@@ -73,7 +73,7 @@ void show_magnetic_spacegroup_type(const SpglibMagneticSpacegroupType msgtype) {
     printf("Type:          %d\n", msgtype.type);
 }
 
-void show_spg_magnetic_dataset(const SpglibMagneticDataset *dataset) {
+void show_spg_magnetic_dataset(SpglibMagneticDataset const *dataset) {
     int i, p, s;
     printf("UNI number: %d\n", dataset->uni_number);
     printf("Type: %d\n", dataset->msg_type);
@@ -135,15 +135,15 @@ void show_spg_magnetic_dataset(const SpglibMagneticDataset *dataset) {
 }
 
 int sub_spg_standardize_cell(double lattice[3][3], double position[][3],
-                             int types[], const int num_atom,
-                             const double symprec, const int to_primitive,
-                             const int no_idealize) {
+                             int types[], int const num_atom,
+                             double const symprec, int const to_primitive,
+                             int const no_idealize) {
     int i, num_primitive_atom, retval;
     double lat[3][3];
-    double(*pos)[3];
+    double (*pos)[3];
     int *typ;
 
-    pos = (double(*)[3])malloc(sizeof(double[3]) * num_atom);
+    pos = (double (*)[3])malloc(sizeof(double[3]) * num_atom);
     typ = (int *)malloc(sizeof(int) * num_atom);
 
     for (i = 0; i < 3; i++) {
@@ -199,15 +199,15 @@ int sub_spg_standardize_cell(double lattice[3][3], double position[][3],
     return retval;
 }
 
-int show_spg_dataset(double lattice[3][3], const double origin_shift[3],
-                     double position[][3], const int num_atom,
-                     const int types[]) {
+int show_spg_dataset(double lattice[3][3], double const origin_shift[3],
+                     double position[][3], int const num_atom,
+                     int const types[]) {
     SpglibDataset *dataset;
     char ptsymbol[6];
     int pt_trans_mat[3][3];
     int i, j;
     int retval = 0;
-    const char *wl = "abcdefghijklmnopqrstuvwxyz";
+    char const *wl = "abcdefghijklmnopqrstuvwxyz";
 
     for (i = 0; i < num_atom; i++) {
         for (j = 0; j < 3; j++) {
@@ -269,7 +269,7 @@ int show_spg_dataset(double lattice[3][3], const double origin_shift[3],
 
 #ifdef _MSC_VER
 // https://stackoverflow.com/a/23616164
-int setenv(const char *name, const char *value, int overwrite) {
+int setenv(char const *name, char const *value, int overwrite) {
     int errcode = 0;
     if (!overwrite) {
         size_t envsize = 0;
diff --git a/test/utils.h b/test/utils.h
index 24076556c..9d93ad065 100644
--- a/test/utils.h
+++ b/test/utils.h
@@ -3,29 +3,29 @@
 
 #include "spglib.h"
 
-void show_symmetry_operations(const int (*rotations)[3][3],
-                              const double (*translations)[3], const int size);
-void show_matrix_3d(const double lattice[3][3]);
-void show_cell(const double lattice[3][3], const double positions[][3],
-               const int types[], const int num_atoms);
-void show_spacegroup_type(const SpglibSpacegroupType spgtype);
-void show_magnetic_symmetry_operations(const int (*rotations)[3][3],
-                                       const double (*translations)[3],
-                                       const int *time_reversals,
-                                       const int size);
-void show_magnetic_spacegroup_type(const SpglibMagneticSpacegroupType msgtype);
-void show_spg_magnetic_dataset(const SpglibMagneticDataset *dataset);
+void show_symmetry_operations(int const (*rotations)[3][3],
+                              double const (*translations)[3], int const size);
+void show_matrix_3d(double const lattice[3][3]);
+void show_cell(double const lattice[3][3], double const positions[][3],
+               int const types[], int const num_atoms);
+void show_spacegroup_type(SpglibSpacegroupType const spgtype);
+void show_magnetic_symmetry_operations(int const (*rotations)[3][3],
+                                       double const (*translations)[3],
+                                       int const *time_reversals,
+                                       int const size);
+void show_magnetic_spacegroup_type(SpglibMagneticSpacegroupType const msgtype);
+void show_spg_magnetic_dataset(SpglibMagneticDataset const *dataset);
 int sub_spg_standardize_cell(double lattice[3][3], double position[][3],
-                             int types[], const int num_atom,
-                             const double symprec, const int to_primitive,
-                             const int no_idealize);
-int show_spg_dataset(double lattice[3][3], const double origin_shift[3],
-                     double position[][3], const int num_atom,
-                     const int types[]);
+                             int types[], int const num_atom,
+                             double const symprec, int const to_primitive,
+                             int const no_idealize);
+int show_spg_dataset(double lattice[3][3], double const origin_shift[3],
+                     double position[][3], int const num_atom,
+                     int const types[]);
 
 #ifdef _MSC_VER
 // https://stackoverflow.com/a/23616164
-int setenv(const char *name, const char *value, int overwrite);
+int setenv(char const *name, char const *value, int overwrite);
 #endif
 
 #endif  // __test_utils_H__