Mercurial > repos > muon-spectroscopy-computational-project > cif2cell
comparison test-data/diamond.cif @ 0:53df1118d404 draft
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 |
comparison
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| -1:000000000000 | 0:53df1118d404 |
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| 1 data_image0 | |
| 2 _cell_length_a 2.52437 | |
| 3 _cell_length_b 2.52437 | |
| 4 _cell_length_c 2.52437 | |
| 5 _cell_angle_alpha 60 | |
| 6 _cell_angle_beta 60 | |
| 7 _cell_angle_gamma 60 | |
| 8 | |
| 9 _symmetry_space_group_name_H-M "P 1" | |
| 10 _symmetry_int_tables_number 1 | |
| 11 | |
| 12 loop_ | |
| 13 _symmetry_equiv_pos_as_xyz | |
| 14 'x, y, z' | |
| 15 | |
| 16 loop_ | |
| 17 _atom_site_label | |
| 18 _atom_site_occupancy | |
| 19 _atom_site_fract_x | |
| 20 _atom_site_fract_y | |
| 21 _atom_site_fract_z | |
| 22 _atom_site_thermal_displace_type | |
| 23 _atom_site_B_iso_or_equiv | |
| 24 _atom_site_type_symbol | |
| 25 C1 1.0000 0.00000 0.00000 0.00000 Biso 1.000 C | |
| 26 C2 1.0000 0.25000 0.25000 0.25000 Biso 1.000 C |