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

diff test-data/allpos.cif @ 4:ec5f6b22417c draft

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planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit 70a4d37ecdf5d586703cfc509922311e95d3205c
author muon-spectroscopy-computational-project
date Tue, 18 Jul 2023 13:27:15 +0000
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--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/allpos.cif	Tue Jul 18 13:27:15 2023 +0000
@@ -0,0 +1,49 @@
+data_image0
+_chemical_formula_structural       Si8H16
+_chemical_formula_sum              "Si8 H16"
+_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
+  H   H1        1.0  0.57076  0.55554  0.54685  1.0000
+  H   H2        1.0  0.76160  0.49042  0.71579  1.0000
+  H   H3        1.0  0.52895  0.55811  0.19532  1.0000
+  H   H4        1.0  0.45647  0.50019  0.91533  1.0000
+  H   H5        1.0  0.33904  0.23846  0.12498  1.0000
+  H   H6        1.0  0.12969  0.30382  0.24951  1.0000
+  H   H7        1.0  0.53454  0.83190  0.57965  1.0000
+  H   H8        1.0  0.73813  0.41750  0.43062  1.0000
+  H   H9        1.0  0.39336  0.30790  0.49537  1.0000
+  H   H10       1.0  0.61534  0.16096  0.48236  1.0000
+  H   H11       1.0  0.84582  0.69955  0.84752  1.0000
+  H   H12       1.0  0.51663  0.35868  0.30999  1.0000
+  H   H13       1.0  0.39753  0.39163  0.71450  1.0000
+  H   H14       1.0  0.32981  0.52653  0.50166  1.0000
+  H   H15       1.0  0.25629  0.10227  0.27807  1.0000
+  H   H16       1.0  0.59376  0.65126  0.75926  1.0000