Mercurial > repos > muon-spectroscopy-computational-project > pm_symmetry

diff test-data/Si.cif @ 0:39d7644724dc draft

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planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_symmetry commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
author muon-spectroscopy-computational-project
date Thu, 25 Aug 2022 16:19:38 +0000
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--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/Si.cif	Thu Aug 25 16:19:38 2022 +0000
@@ -0,0 +1,33 @@
+data_image0
+_chemical_formula_structural       Si8
+_chemical_formula_sum              "Si8"
+_cell_length_a       5.47545
+_cell_length_b       5.47545
+_cell_length_c       5.47545
+_cell_angle_alpha    90
+_cell_angle_beta     90
+_cell_angle_gamma    90
+
+_space_group_name_H-M_alt    "P 1"
+_space_group_IT_number       1
+
+loop_
+  _space_group_symop_operation_xyz
+  'x, y, z'
+
+loop_
+  _atom_site_type_symbol
+  _atom_site_label
+  _atom_site_symmetry_multiplicity
+  _atom_site_fract_x
+  _atom_site_fract_y
+  _atom_site_fract_z
+  _atom_site_occupancy
+  Si  Si1       1.0  0.00000  0.00000  0.00000  1.0000
+  Si  Si2       1.0  0.75000  0.75000  0.25000  1.0000
+  Si  Si3       1.0  0.50000  0.00000  0.50000  1.0000
+  Si  Si4       1.0  0.75000  0.25000  0.75000  1.0000
+  Si  Si5       1.0  0.00000  0.50000  0.50000  1.0000
+  Si  Si6       1.0  0.25000  0.25000  0.25000  1.0000
+  Si  Si7       1.0  0.25000  0.75000  0.75000  1.0000
+  Si  Si8       1.0  0.50000  0.50000  0.00000  1.0000