Mercurial > repos > muon-spectroscopy-computational-project > pm_muairss_write
diff test-data/allpos.cif @ 2:8e5dbded3070 draft default tip
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_muairss_write commit 4f06b404d8b7fb83995f3052faa7e2ec7811f507
| author | muon-spectroscopy-computational-project |
|---|---|
| date | Fri, 03 Feb 2023 15:39:39 +0000 |
| parents | |
| children |
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--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/allpos.cif Fri Feb 03 15:39:39 2023 +0000 @@ -0,0 +1,49 @@ +data_image0 +_chemical_formula_structural Si8H16 +_chemical_formula_sum "Si8 H16" +_cell_length_a 5.47538 +_cell_length_b 5.47538 +_cell_length_c 5.47538 +_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 0.00000 0.50000 0.50000 1.0000 + Si Si3 1.0 0.25000 0.25000 0.25000 1.0000 + Si Si4 1.0 0.50000 0.00000 0.50000 1.0000 + Si Si5 1.0 0.25000 0.75000 0.75000 1.0000 + Si Si6 1.0 0.75000 0.25000 0.75000 1.0000 + Si Si7 1.0 0.75000 0.75000 0.25000 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