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changeset 0:53df1118d404 draft

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planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/cif2cell commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
author muon-spectroscopy-computational-project
date Thu, 25 Aug 2022 16:15:39 +0000
parents
children a2583fac03ab
files cif2cell.xml test-data/Si.cif test-data/Si_out.cell test-data/diamond.cif test-data/diamond_out.cell
diffstat 5 files changed, 647 insertions(+), 0 deletions(-) [+]
line wrap: on
line diff
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/cif2cell.xml	Thu Aug 25 16:15:39 2022 +0000
@@ -0,0 +1,62 @@
+<tool id="cif2cell" name="cif2cell" version="@TOOL_VERSION@+galaxy@WRAPPER_VERSION@" python_template_version="3.5" profile="22.01">
+    <description>convert .cif file to .cell</description>
+    <macros>
+        <!-- version of underlying tool (PEP 440) -->
+        <token name="@TOOL_VERSION@">2.0.0a3</token>
+        <!-- version of this tool wrapper (integer) -->
+        <token name="@WRAPPER_VERSION@">0</token>
+    </macros>
+    <creator>
+        <person givenName="Anish" familyName="Mudaraddi" identifier="https://orcid.org/0000-0002-2135-2705"/>
+        <person givenName="Eli" familyName="Chadwick" url="https://github.com/elichad" identifier="https://orcid.org/0000-0002-0035-6475"/>
+        <organization url="https://muon-spectroscopy-computational-project.github.io/index.html" name="The Muon Spectroscopy Computational Project"/>
+    </creator>
+    <requirements>
+        <requirement type="package" version="2.0.0a3">cif2cell</requirement>
+    </requirements>
+    <command detect_errors="exit_code"><![CDATA[
+        cif_structure_name=\$(sed 's/ //g' <<< "$cif_structure.name") &&
+        ln -s $cif_structure \$cif_structure_name &&
+        cif2cell -f \$cif_structure_name -p castep -o out.cell
+    ]]></command>
+    <inputs>
+        <param type="data" name="cif_structure" format="cif" label="Structure file to Convert (.cif)" />
+    </inputs>
+    <outputs>
+        <data label="Conversion of $cif_structure.name to .cell" name="out_cell" format="cell" from_work_dir="out.cell" />
+    </outputs>
+    <tests>
+        <test>
+            <param name="cif_structure" value="Si.cif" ftype="cif" />
+            <output name="out_cell" file="Si_out.cell" compare="diff" lines_diff="2" ftype="cell" />
+        </test>
+        <test>
+            <param name="cif_structure" value="diamond.cif" ftype="cif" />
+            <output name="out_cell" file="diamond_out.cell" compare="diff" lines_diff="2" ftype="cell" />
+        </test>
+    </tests>
+    <help><![CDATA[
+        usage: cif2cell -f file.cif -p castep -o file.cell
+
+        Given an input .cif structure file, convert to equivalent .cell structure file.
+        Uses electronic structure program 'castep'
+    ]]></help>
+    <citations>
+        <citation type="bibtex">
+            @article{cif2cell,
+                author = {Torbj\"orn Bj\"orkman},
+                title = {CIF2Cell: Generating geometries for electronic structure programs},
+                journal = {Computer Physics Communications},
+                volume = {182},
+                number = {5},
+                pages = {1183 - 1186},
+                year = {2011},
+                issn = {0010-4655},
+                doi={10.1016/j.cpc.2011.01.013},
+                URL={
+                    http://www.sciencedirect.com/science/article/pii/S0010465511000336
+                }
+            }
+        </citation>
+    </citations>
+</tool>
\ No newline at end of file
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/Si.cif	Thu Aug 25 16:15:39 2022 +0000
@@ -0,0 +1,258 @@
+#(C) 2010 by Fachinformationszentrum Karlsruhe. All rights reserved.
+data_51688-ICSD
+_database_code_ICSD 51688
+_audit_creation_date 2003-10-01
+_audit_update_record 2006-10-01
+_chemical_name_systematic Silicon
+_chemical_formula_structural Si
+_chemical_formula_sum Si1
+_chemical_name_structure_type C(cF8)
+_exptl_crystal_density_diffrn 2.33
+_cell_measurement_temperature 293.
+#Default value included by FIZ Karlsruhe
+_cell_measurement_pressure 101.325
+#Default value included by FIZ Karlsruhe
+_publ_section_title
+
+;
+E9: The new high-resolution neutron powder diffractometer at the Berlin
+neutron scattering center
+;
+loop_
+_citation_id
+_citation_journal_full
+_citation_year
+_citation_journal_volume
+_citation_page_first
+_citation_page_last
+_citation_journal_id_ASTM
+primary 'Materials Science Forum' 2001 378 288 293 MSFOEP
+loop_
+_publ_author_name
+'Toebbens, D.M.'
+'Stuesser, N.'
+'Knorr, K.'
+'Mayer, H.M.'
+'Lampert, G.'
+_cell_length_a 5.43053(7)
+_cell_length_b 5.43053(7)
+_cell_length_c 5.43053(7)
+_cell_angle_alpha 90
+_cell_angle_beta 90
+_cell_angle_gamma 90
+_cell_volume 160.15
+_cell_formula_units_Z 8
+_symmetry_space_group_name_H-M 'F d -3 m S'
+_symmetry_Int_Tables_number 227
+loop_
+_symmetry_equiv_pos_site_id
+_symmetry_equiv_pos_as_xyz
+1 'z+1/4, y+1/4, -x+1/4'
+2 'y+1/4, x+1/4, -z+1/4'
+3 'x+1/4, z+1/4, -y+1/4'
+4 'z+1/4, x+1/4, -y+1/4'
+5 'y+1/4, z+1/4, -x+1/4'
+6 'x+1/4, y+1/4, -z+1/4'
+7 'z+1/4, -y+1/4, x+1/4'
+8 'y+1/4, -x+1/4, z+1/4'
+9 'x+1/4, -z+1/4, y+1/4'
+10 'z+1/4, -x+1/4, y+1/4'
+11 'y+1/4, -z+1/4, x+1/4'
+12 'x+1/4, -y+1/4, z+1/4'
+13 '-z+1/4, y+1/4, x+1/4'
+14 '-y+1/4, x+1/4, z+1/4'
+15 '-x+1/4, z+1/4, y+1/4'
+16 '-z+1/4, x+1/4, y+1/4'
+17 '-y+1/4, z+1/4, x+1/4'
+18 '-x+1/4, y+1/4, z+1/4'
+19 '-z+1/4, -y+1/4, -x+1/4'
+20 '-y+1/4, -x+1/4, -z+1/4'
+21 '-x+1/4, -z+1/4, -y+1/4'
+22 '-z+1/4, -x+1/4, -y+1/4'
+23 '-y+1/4, -z+1/4, -x+1/4'
+24 '-x+1/4, -y+1/4, -z+1/4'
+25 '-z, -y, x'
+26 '-y, -x, z'
+27 '-x, -z, y'
+28 '-z, -x, y'
+29 '-y, -z, x'
+30 '-x, -y, z'
+31 '-z, y, -x'
+32 '-y, x, -z'
+33 '-x, z, -y'
+34 '-z, x, -y'
+35 '-y, z, -x'
+36 '-x, y, -z'
+37 'z, -y, -x'
+38 'y, -x, -z'
+39 'x, -z, -y'
+40 'z, -x, -y'
+41 'y, -z, -x'
+42 'x, -y, -z'
+43 'z, y, x'
+44 'y, x, z'
+45 'x, z, y'
+46 'z, x, y'
+47 'y, z, x'
+48 'x, y, z'
+49 'z+1/4, y+3/4, -x+3/4'
+50 'y+1/4, x+3/4, -z+3/4'
+51 'x+1/4, z+3/4, -y+3/4'
+52 'z+1/4, x+3/4, -y+3/4'
+53 'y+1/4, z+3/4, -x+3/4'
+54 'x+1/4, y+3/4, -z+3/4'
+55 'z+1/4, -y+3/4, x+3/4'
+56 'y+1/4, -x+3/4, z+3/4'
+57 'x+1/4, -z+3/4, y+3/4'
+58 'z+1/4, -x+3/4, y+3/4'
+59 'y+1/4, -z+3/4, x+3/4'
+60 'x+1/4, -y+3/4, z+3/4'
+61 '-z+1/4, y+3/4, x+3/4'
+62 '-y+1/4, x+3/4, z+3/4'
+63 '-x+1/4, z+3/4, y+3/4'
+64 '-z+1/4, x+3/4, y+3/4'
+65 '-y+1/4, z+3/4, x+3/4'
+66 '-x+1/4, y+3/4, z+3/4'
+67 '-z+1/4, -y+3/4, -x+3/4'
+68 '-y+1/4, -x+3/4, -z+3/4'
+69 '-x+1/4, -z+3/4, -y+3/4'
+70 '-z+1/4, -x+3/4, -y+3/4'
+71 '-y+1/4, -z+3/4, -x+3/4'
+72 '-x+1/4, -y+3/4, -z+3/4'
+73 '-z, -y+1/2, x+1/2'
+74 '-y, -x+1/2, z+1/2'
+75 '-x, -z+1/2, y+1/2'
+76 '-z, -x+1/2, y+1/2'
+77 '-y, -z+1/2, x+1/2'
+78 '-x, -y+1/2, z+1/2'
+79 '-z, y+1/2, -x+1/2'
+80 '-y, x+1/2, -z+1/2'
+81 '-x, z+1/2, -y+1/2'
+82 '-z, x+1/2, -y+1/2'
+83 '-y, z+1/2, -x+1/2'
+84 '-x, y+1/2, -z+1/2'
+85 'z, -y+1/2, -x+1/2'
+86 'y, -x+1/2, -z+1/2'
+87 'x, -z+1/2, -y+1/2'
+88 'z, -x+1/2, -y+1/2'
+89 'y, -z+1/2, -x+1/2'
+90 'x, -y+1/2, -z+1/2'
+91 'z, y+1/2, x+1/2'
+92 'y, x+1/2, z+1/2'
+93 'x, z+1/2, y+1/2'
+94 'z, x+1/2, y+1/2'
+95 'y, z+1/2, x+1/2'
+96 'x, y+1/2, z+1/2'
+97 'z+3/4, y+1/4, -x+3/4'
+98 'y+3/4, x+1/4, -z+3/4'
+99 'x+3/4, z+1/4, -y+3/4'
+100 'z+3/4, x+1/4, -y+3/4'
+101 'y+3/4, z+1/4, -x+3/4'
+102 'x+3/4, y+1/4, -z+3/4'
+103 'z+3/4, -y+1/4, x+3/4'
+104 'y+3/4, -x+1/4, z+3/4'
+105 'x+3/4, -z+1/4, y+3/4'
+106 'z+3/4, -x+1/4, y+3/4'
+107 'y+3/4, -z+1/4, x+3/4'
+108 'x+3/4, -y+1/4, z+3/4'
+109 '-z+3/4, y+1/4, x+3/4'
+110 '-y+3/4, x+1/4, z+3/4'
+111 '-x+3/4, z+1/4, y+3/4'
+112 '-z+3/4, x+1/4, y+3/4'
+113 '-y+3/4, z+1/4, x+3/4'
+114 '-x+3/4, y+1/4, z+3/4'
+115 '-z+3/4, -y+1/4, -x+3/4'
+116 '-y+3/4, -x+1/4, -z+3/4'
+117 '-x+3/4, -z+1/4, -y+3/4'
+118 '-z+3/4, -x+1/4, -y+3/4'
+119 '-y+3/4, -z+1/4, -x+3/4'
+120 '-x+3/4, -y+1/4, -z+3/4'
+121 '-z+1/2, -y, x+1/2'
+122 '-y+1/2, -x, z+1/2'
+123 '-x+1/2, -z, y+1/2'
+124 '-z+1/2, -x, y+1/2'
+125 '-y+1/2, -z, x+1/2'
+126 '-x+1/2, -y, z+1/2'
+127 '-z+1/2, y, -x+1/2'
+128 '-y+1/2, x, -z+1/2'
+129 '-x+1/2, z, -y+1/2'
+130 '-z+1/2, x, -y+1/2'
+131 '-y+1/2, z, -x+1/2'
+132 '-x+1/2, y, -z+1/2'
+133 'z+1/2, -y, -x+1/2'
+134 'y+1/2, -x, -z+1/2'
+135 'x+1/2, -z, -y+1/2'
+136 'z+1/2, -x, -y+1/2'
+137 'y+1/2, -z, -x+1/2'
+138 'x+1/2, -y, -z+1/2'
+139 'z+1/2, y, x+1/2'
+140 'y+1/2, x, z+1/2'
+141 'x+1/2, z, y+1/2'
+142 'z+1/2, x, y+1/2'
+143 'y+1/2, z, x+1/2'
+144 'x+1/2, y, z+1/2'
+145 'z+3/4, y+3/4, -x+1/4'
+146 'y+3/4, x+3/4, -z+1/4'
+147 'x+3/4, z+3/4, -y+1/4'
+148 'z+3/4, x+3/4, -y+1/4'
+149 'y+3/4, z+3/4, -x+1/4'
+150 'x+3/4, y+3/4, -z+1/4'
+151 'z+3/4, -y+3/4, x+1/4'
+152 'y+3/4, -x+3/4, z+1/4'
+153 'x+3/4, -z+3/4, y+1/4'
+154 'z+3/4, -x+3/4, y+1/4'
+155 'y+3/4, -z+3/4, x+1/4'
+156 'x+3/4, -y+3/4, z+1/4'
+157 '-z+3/4, y+3/4, x+1/4'
+158 '-y+3/4, x+3/4, z+1/4'
+159 '-x+3/4, z+3/4, y+1/4'
+160 '-z+3/4, x+3/4, y+1/4'
+161 '-y+3/4, z+3/4, x+1/4'
+162 '-x+3/4, y+3/4, z+1/4'
+163 '-z+3/4, -y+3/4, -x+1/4'
+164 '-y+3/4, -x+3/4, -z+1/4'
+165 '-x+3/4, -z+3/4, -y+1/4'
+166 '-z+3/4, -x+3/4, -y+1/4'
+167 '-y+3/4, -z+3/4, -x+1/4'
+168 '-x+3/4, -y+3/4, -z+1/4'
+169 '-z+1/2, -y+1/2, x'
+170 '-y+1/2, -x+1/2, z'
+171 '-x+1/2, -z+1/2, y'
+172 '-z+1/2, -x+1/2, y'
+173 '-y+1/2, -z+1/2, x'
+174 '-x+1/2, -y+1/2, z'
+175 '-z+1/2, y+1/2, -x'
+176 '-y+1/2, x+1/2, -z'
+177 '-x+1/2, z+1/2, -y'
+178 '-z+1/2, x+1/2, -y'
+179 '-y+1/2, z+1/2, -x'
+180 '-x+1/2, y+1/2, -z'
+181 'z+1/2, -y+1/2, -x'
+182 'y+1/2, -x+1/2, -z'
+183 'x+1/2, -z+1/2, -y'
+184 'z+1/2, -x+1/2, -y'
+185 'y+1/2, -z+1/2, -x'
+186 'x+1/2, -y+1/2, -z'
+187 'z+1/2, y+1/2, x'
+188 'y+1/2, x+1/2, z'
+189 'x+1/2, z+1/2, y'
+190 'z+1/2, x+1/2, y'
+191 'y+1/2, z+1/2, x'
+192 'x+1/2, y+1/2, z'
+loop_
+_atom_type_symbol
+_atom_type_oxidation_number
+Si0+ 0
+loop_
+_atom_site_label
+_atom_site_type_symbol
+_atom_site_symmetry_multiplicity
+_atom_site_Wyckoff_symbol
+_atom_site_fract_x
+_atom_site_fract_y
+_atom_site_fract_z
+_atom_site_B_iso_or_equiv
+_atom_site_occupancy
+_atom_site_attached_hydrogens
+Si1 Si0+ 8 a 0. 0. 0. 0.54(1) 1. 0
+#End of data_51688-ICSD
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/Si_out.cell	Thu Aug 25 16:15:39 2022 +0000
@@ -0,0 +1,268 @@
+#************************************************************************************
+#*                   Generated by cif2cell 2.0.0 2022-03-30 10:03                   *
+#*  T. Bjorkman, Comp. Phys. Commun. 182, 1183-1186 (2011). Please cite generously. *
+#*                                                                                  *
+#*                Data obtained from ICSD. Reference number : 51688                 *
+#*                                  Si   (Silicon)                                  *
+#*        Toebbens, D.M. et al., Materials Science Forum 378, 288-293 (2001)        *
+#************************************************************************************
+
+%BLOCK LATTICE_CART
+ang    # angstrom units
+   2.715265000000000   2.715265000000000   0.000000000000000
+   2.715265000000000   0.000000000000000   2.715265000000000
+   0.000000000000000   2.715265000000000   2.715265000000000
+%ENDBLOCK LATTICE_CART
+
+%BLOCK POSITIONS_FRAC
+Si   0.000000000000000   0.000000000000000   0.000000000000000 
+Si   0.250000000000000   0.250000000000000   0.250000000000000 
+%ENDBLOCK POSITIONS_FRAC
+
+# Commented out pseudopotential block for easy editing
+#%BLOCK SPECIES_POT
+# Si  Si_00.usp
+#%ENDBLOCK SPECIES_POT
+
+%BLOCK SYMMETRY_OPS
+# Symm. op. 1
+  1.000000000000000   0.000000000000000   0.000000000000000 
+  0.000000000000000   1.000000000000000   0.000000000000000 
+  0.000000000000000   0.000000000000000   1.000000000000000 
+  0.000000000000000   0.000000000000000   0.000000000000000 
+# Symm. op. 2
+ -1.000000000000000   0.000000000000000   0.000000000000000 
+  0.000000000000000  -1.000000000000000   0.000000000000000 
+  0.000000000000000   0.000000000000000   1.000000000000000 
+  0.000000000000000   0.000000000000000   0.000000000000000 
+# Symm. op. 3
+ -1.000000000000000   0.000000000000000   0.000000000000000 
+  0.000000000000000   1.000000000000000   0.000000000000000 
+  0.000000000000000   0.000000000000000  -1.000000000000000 
+  0.000000000000000   0.000000000000000   0.000000000000000 
+# Symm. op. 4
+  1.000000000000000   0.000000000000000   0.000000000000000 
+  0.000000000000000  -1.000000000000000   0.000000000000000 
+  0.000000000000000   0.000000000000000  -1.000000000000000 
+  0.000000000000000   0.000000000000000   0.000000000000000 
+# Symm. op. 5
+  0.000000000000000   0.000000000000000  -1.000000000000000 
+ -1.000000000000000   0.000000000000000   0.000000000000000 
+  0.000000000000000   1.000000000000000   0.000000000000000 
+  0.000000000000000   0.000000000000000   0.000000000000000 
+# Symm. op. 6
+  0.000000000000000  -1.000000000000000   0.000000000000000 
+  0.000000000000000   0.000000000000000   1.000000000000000 
+ -1.000000000000000   0.000000000000000   0.000000000000000 
+  0.000000000000000   0.000000000000000   0.000000000000000 
+# Symm. op. 7
+  0.000000000000000   0.000000000000000  -1.000000000000000 
+  1.000000000000000   0.000000000000000   0.000000000000000 
+  0.000000000000000  -1.000000000000000   0.000000000000000 
+  0.000000000000000   0.000000000000000   0.000000000000000 
+# Symm. op. 8
+  0.000000000000000   0.000000000000000  -1.000000000000000 
+  0.000000000000000   1.000000000000000   0.000000000000000 
+ -1.000000000000000   0.000000000000000   0.000000000000000 
+  0.000000000000000   0.000000000000000   0.000000000000000 
+# Symm. op. 9
+  0.000000000000000  -1.000000000000000   0.000000000000000 
+ -1.000000000000000   0.000000000000000   0.000000000000000 
+  0.000000000000000   0.000000000000000   1.000000000000000 
+  0.000000000000000   0.000000000000000   0.000000000000000 
+# Symm. op. 10
+  0.000000000000000  -1.000000000000000   0.000000000000000 
+  1.000000000000000   0.000000000000000   0.000000000000000 
+  0.000000000000000   0.000000000000000  -1.000000000000000 
+  0.000000000000000   0.000000000000000   0.000000000000000 
+# Symm. op. 11
+ -1.000000000000000   0.000000000000000   0.000000000000000 
+  0.000000000000000   0.000000000000000  -1.000000000000000 
+  0.000000000000000   1.000000000000000   0.000000000000000 
+  0.000000000000000   0.000000000000000   0.000000000000000 
+# Symm. op. 12
+ -1.000000000000000   0.000000000000000   0.000000000000000 
+  0.000000000000000   0.000000000000000   1.000000000000000 
+  0.000000000000000  -1.000000000000000   0.000000000000000 
+  0.000000000000000   0.000000000000000   0.000000000000000 
+# Symm. op. 13
+  0.000000000000000   0.000000000000000  -1.000000000000000 
+  0.000000000000000  -1.000000000000000   0.000000000000000 
+  1.000000000000000   0.000000000000000   0.000000000000000 
+  0.000000000000000   0.000000000000000   0.000000000000000 
+# Symm. op. 14
+  0.000000000000000  -1.000000000000000   0.000000000000000 
+  0.000000000000000   0.000000000000000  -1.000000000000000 
+  1.000000000000000   0.000000000000000   0.000000000000000 
+  0.000000000000000   0.000000000000000   0.000000000000000 
+# Symm. op. 15
+  0.000000000000000   1.000000000000000   0.000000000000000 
+ -1.000000000000000   0.000000000000000   0.000000000000000 
+  0.000000000000000   0.000000000000000  -1.000000000000000 
+  0.000000000000000   0.000000000000000   0.000000000000000 
+# Symm. op. 16
+  0.000000000000000   0.000000000000000   1.000000000000000 
+  0.000000000000000  -1.000000000000000   0.000000000000000 
+ -1.000000000000000   0.000000000000000   0.000000000000000 
+  0.000000000000000   0.000000000000000   0.000000000000000 
+# Symm. op. 17
+  0.000000000000000   1.000000000000000   0.000000000000000 
+  0.000000000000000   0.000000000000000   1.000000000000000 
+  1.000000000000000   0.000000000000000   0.000000000000000 
+  0.000000000000000   0.000000000000000   0.000000000000000 
+# Symm. op. 18
+  0.000000000000000   0.000000000000000   1.000000000000000 
+  1.000000000000000   0.000000000000000   0.000000000000000 
+  0.000000000000000   1.000000000000000   0.000000000000000 
+  0.000000000000000   0.000000000000000   0.000000000000000 
+# Symm. op. 19
+  0.000000000000000   0.000000000000000   1.000000000000000 
+ -1.000000000000000   0.000000000000000   0.000000000000000 
+  0.000000000000000  -1.000000000000000   0.000000000000000 
+  0.000000000000000   0.000000000000000   0.000000000000000 
+# Symm. op. 20
+  0.000000000000000   1.000000000000000   0.000000000000000 
+  0.000000000000000   0.000000000000000  -1.000000000000000 
+ -1.000000000000000   0.000000000000000   0.000000000000000 
+  0.000000000000000   0.000000000000000   0.000000000000000 
+# Symm. op. 21
+  0.000000000000000   1.000000000000000   0.000000000000000 
+  1.000000000000000   0.000000000000000   0.000000000000000 
+  0.000000000000000   0.000000000000000   1.000000000000000 
+  0.000000000000000   0.000000000000000   0.000000000000000 
+# Symm. op. 22
+  1.000000000000000   0.000000000000000   0.000000000000000 
+  0.000000000000000   0.000000000000000  -1.000000000000000 
+  0.000000000000000  -1.000000000000000   0.000000000000000 
+  0.000000000000000   0.000000000000000   0.000000000000000 
+# Symm. op. 23
+  1.000000000000000   0.000000000000000   0.000000000000000 
+  0.000000000000000   0.000000000000000   1.000000000000000 
+  0.000000000000000   1.000000000000000   0.000000000000000 
+  0.000000000000000   0.000000000000000   0.000000000000000 
+# Symm. op. 24
+  0.000000000000000   0.000000000000000   1.000000000000000 
+  0.000000000000000   1.000000000000000   0.000000000000000 
+  1.000000000000000   0.000000000000000   0.000000000000000 
+  0.000000000000000   0.000000000000000   0.000000000000000 
+# Symm. op. 25
+ -1.000000000000000   0.000000000000000   0.000000000000000 
+  0.000000000000000   1.000000000000000   0.000000000000000 
+  0.000000000000000   0.000000000000000   1.000000000000000 
+  0.250000000000000   0.250000000000000   0.250000000000000 
+# Symm. op. 26
+ -1.000000000000000   0.000000000000000   0.000000000000000 
+  0.000000000000000  -1.000000000000000   0.000000000000000 
+  0.000000000000000   0.000000000000000  -1.000000000000000 
+  0.250000000000000   0.250000000000000   0.250000000000000 
+# Symm. op. 27
+  1.000000000000000   0.000000000000000   0.000000000000000 
+  0.000000000000000   1.000000000000000   0.000000000000000 
+  0.000000000000000   0.000000000000000  -1.000000000000000 
+  0.250000000000000   0.250000000000000   0.250000000000000 
+# Symm. op. 28
+  1.000000000000000   0.000000000000000   0.000000000000000 
+  0.000000000000000  -1.000000000000000   0.000000000000000 
+  0.000000000000000   0.000000000000000   1.000000000000000 
+  0.250000000000000   0.250000000000000   0.250000000000000 
+# Symm. op. 29
+ -1.000000000000000   0.000000000000000   0.000000000000000 
+  0.000000000000000   0.000000000000000   1.000000000000000 
+  0.000000000000000   1.000000000000000   0.000000000000000 
+  0.250000000000000   0.250000000000000   0.250000000000000 
+# Symm. op. 30
+ -1.000000000000000   0.000000000000000   0.000000000000000 
+  0.000000000000000   0.000000000000000  -1.000000000000000 
+  0.000000000000000  -1.000000000000000   0.000000000000000 
+  0.250000000000000   0.250000000000000   0.250000000000000 
+# Symm. op. 31
+  0.000000000000000   0.000000000000000  -1.000000000000000 
+  0.000000000000000  -1.000000000000000   0.000000000000000 
+ -1.000000000000000   0.000000000000000   0.000000000000000 
+  0.250000000000000   0.250000000000000   0.250000000000000 
+# Symm. op. 32
+  0.000000000000000  -1.000000000000000   0.000000000000000 
+  1.000000000000000   0.000000000000000   0.000000000000000 
+  0.000000000000000   0.000000000000000   1.000000000000000 
+  0.250000000000000   0.250000000000000   0.250000000000000 
+# Symm. op. 33
+  0.000000000000000   0.000000000000000  -1.000000000000000 
+  0.000000000000000   1.000000000000000   0.000000000000000 
+  1.000000000000000   0.000000000000000   0.000000000000000 
+  0.250000000000000   0.250000000000000   0.250000000000000 
+# Symm. op. 34
+  0.000000000000000  -1.000000000000000   0.000000000000000 
+  0.000000000000000   0.000000000000000  -1.000000000000000 
+ -1.000000000000000   0.000000000000000   0.000000000000000 
+  0.250000000000000   0.250000000000000   0.250000000000000 
+# Symm. op. 35
+  0.000000000000000   0.000000000000000  -1.000000000000000 
+ -1.000000000000000   0.000000000000000   0.000000000000000 
+  0.000000000000000  -1.000000000000000   0.000000000000000 
+  0.250000000000000   0.250000000000000   0.250000000000000 
+# Symm. op. 36
+  0.000000000000000   0.000000000000000  -1.000000000000000 
+  1.000000000000000   0.000000000000000   0.000000000000000 
+  0.000000000000000   1.000000000000000   0.000000000000000 
+  0.250000000000000   0.250000000000000   0.250000000000000 
+# Symm. op. 37
+  0.000000000000000  -1.000000000000000   0.000000000000000 
+  0.000000000000000   0.000000000000000   1.000000000000000 
+  1.000000000000000   0.000000000000000   0.000000000000000 
+  0.250000000000000   0.250000000000000   0.250000000000000 
+# Symm. op. 38
+  0.000000000000000  -1.000000000000000   0.000000000000000 
+ -1.000000000000000   0.000000000000000   0.000000000000000 
+  0.000000000000000   0.000000000000000  -1.000000000000000 
+  0.250000000000000   0.250000000000000   0.250000000000000 
+# Symm. op. 39
+  0.000000000000000   1.000000000000000   0.000000000000000 
+ -1.000000000000000   0.000000000000000   0.000000000000000 
+  0.000000000000000   0.000000000000000   1.000000000000000 
+  0.250000000000000   0.250000000000000   0.250000000000000 
+# Symm. op. 40
+  1.000000000000000   0.000000000000000   0.000000000000000 
+  0.000000000000000   0.000000000000000   1.000000000000000 
+  0.000000000000000  -1.000000000000000   0.000000000000000 
+  0.250000000000000   0.250000000000000   0.250000000000000 
+# Symm. op. 41
+  1.000000000000000   0.000000000000000   0.000000000000000 
+  0.000000000000000   0.000000000000000  -1.000000000000000 
+  0.000000000000000   1.000000000000000   0.000000000000000 
+  0.250000000000000   0.250000000000000   0.250000000000000 
+# Symm. op. 42
+  0.000000000000000   0.000000000000000   1.000000000000000 
+  0.000000000000000   1.000000000000000   0.000000000000000 
+ -1.000000000000000   0.000000000000000   0.000000000000000 
+  0.250000000000000   0.250000000000000   0.250000000000000 
+# Symm. op. 43
+  0.000000000000000   1.000000000000000   0.000000000000000 
+  0.000000000000000   0.000000000000000   1.000000000000000 
+ -1.000000000000000   0.000000000000000   0.000000000000000 
+  0.250000000000000   0.250000000000000   0.250000000000000 
+# Symm. op. 44
+  0.000000000000000   0.000000000000000   1.000000000000000 
+  1.000000000000000   0.000000000000000   0.000000000000000 
+  0.000000000000000  -1.000000000000000   0.000000000000000 
+  0.250000000000000   0.250000000000000   0.250000000000000 
+# Symm. op. 45
+  0.000000000000000   1.000000000000000   0.000000000000000 
+  0.000000000000000   0.000000000000000  -1.000000000000000 
+  1.000000000000000   0.000000000000000   0.000000000000000 
+  0.250000000000000   0.250000000000000   0.250000000000000 
+# Symm. op. 46
+  0.000000000000000   0.000000000000000   1.000000000000000 
+ -1.000000000000000   0.000000000000000   0.000000000000000 
+  0.000000000000000   1.000000000000000   0.000000000000000 
+  0.250000000000000   0.250000000000000   0.250000000000000 
+# Symm. op. 47
+  0.000000000000000   1.000000000000000   0.000000000000000 
+  1.000000000000000   0.000000000000000   0.000000000000000 
+  0.000000000000000   0.000000000000000  -1.000000000000000 
+  0.250000000000000   0.250000000000000   0.250000000000000 
+# Symm. op. 48
+  0.000000000000000   0.000000000000000   1.000000000000000 
+  0.000000000000000  -1.000000000000000   0.000000000000000 
+  1.000000000000000   0.000000000000000   0.000000000000000 
+  0.250000000000000   0.250000000000000   0.250000000000000 
+%ENDBLOCK SYMMETRY_OPS
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/diamond.cif	Thu Aug 25 16:15:39 2022 +0000
@@ -0,0 +1,26 @@
+data_image0
+_cell_length_a       2.52437
+_cell_length_b       2.52437
+_cell_length_c       2.52437
+_cell_angle_alpha    60
+_cell_angle_beta     60
+_cell_angle_gamma    60
+
+_symmetry_space_group_name_H-M    "P 1"
+_symmetry_int_tables_number       1
+
+loop_
+  _symmetry_equiv_pos_as_xyz
+  'x, y, z'
+
+loop_
+  _atom_site_label
+  _atom_site_occupancy
+  _atom_site_fract_x
+  _atom_site_fract_y
+  _atom_site_fract_z
+  _atom_site_thermal_displace_type
+  _atom_site_B_iso_or_equiv
+  _atom_site_type_symbol
+  C1       1.0000 0.00000  0.00000  0.00000  Biso   1.000  C
+  C2       1.0000 0.25000  0.25000  0.25000  Biso   1.000  C
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/diamond_out.cell	Thu Aug 25 16:15:39 2022 +0000
@@ -0,0 +1,33 @@
+#************************************************************************************
+#*                   Generated by cif2cell 2.0.0 2022-03-30 10:03                   *
+#*  T. Bjorkman, Comp. Phys. Commun. 182, 1183-1186 (2011). Please cite generously. *
+#*                                                                                  *
+#*                              Data obtained from COD                              *
+#*                                    None   ()                                     *
+#*             Failed to get author information, No journal information             *
+#************************************************************************************
+
+%BLOCK LATTICE_CART
+ang    # angstrom units
+   2.524370000000000   0.000000000000000   0.000000000000000
+   1.262185000000000   2.186168548551323   0.000000000000000
+   1.262185000000000   0.728722849517108   2.061139473996524
+%ENDBLOCK LATTICE_CART
+
+%BLOCK POSITIONS_FRAC
+C    0.000000000000000   0.000000000000000   0.000000000000000 
+C    0.250000000000000   0.250000000000000   0.250000000000000 
+%ENDBLOCK POSITIONS_FRAC
+
+# Commented out pseudopotential block for easy editing
+#%BLOCK SPECIES_POT
+# C   C_00.usp
+#%ENDBLOCK SPECIES_POT
+
+%BLOCK SYMMETRY_OPS
+# Symm. op. 1
+  1.000000000000000   0.000000000000000   0.000000000000000 
+  0.000000000000000   1.000000000000000   0.000000000000000 
+  0.000000000000000   0.000000000000000   1.000000000000000 
+  0.000000000000000   0.000000000000000   0.000000000000000 
+%ENDBLOCK SYMMETRY_OPS