| # generated using pymatgen | |
| data_Ti3P2 | |
| _symmetry_space_group_name_H-M 'P 1' | |
| _cell_length_a 2.86168234 | |
| _cell_length_b 2.91102599 | |
| _cell_length_c 12.20124663 | |
| _cell_angle_alpha 83.34504922 | |
| _cell_angle_beta 82.17976266 | |
| _cell_angle_gamma 59.65493514 | |
| _symmetry_Int_Tables_number 1 | |
| _chemical_formula_structural Ti3P2 | |
| _chemical_formula_sum 'Ti3 P2' | |
| _cell_volume 86.76857164 | |
| _cell_formula_units_Z 1 | |
| loop_ | |
| _symmetry_equiv_pos_site_id | |
| _symmetry_equiv_pos_as_xyz | |
| 1 '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 | |
| Ti Ti0 1 0.04924576 0.44374210 0.42099681 1 | |
| Ti Ti1 1 0.37660521 0.80384207 0.22215638 1 | |
| Ti Ti2 1 0.52695364 0.98567569 0.75660098 1 | |
| P P3 1 0.82194334 0.24635977 0.05073783 1 | |
| P P4 1 0.22525205 0.52038038 0.54950798 1 | |