Mercurial > repos > muon-spectroscopy-computational-project > pm_uep_opt
view test-data/allpos.cif @ 5:eea73e1f65cb draft
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit 8e96fbcca17150ece3ee6bf15bf0969bd014a5ca
| author | muon-spectroscopy-computational-project |
|---|---|
| date | Wed, 26 Jul 2023 17:23:11 +0000 |
| parents | ec5f6b22417c |
| children |
line wrap: on
line source
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