| # generated using pymatgen | |
| data_TaNCl | |
| _symmetry_space_group_name_H-M 'P 1' | |
| _cell_length_a 3.29698950 | |
| _cell_length_b 3.28878721 | |
| _cell_length_c 8.39927297 | |
| _cell_angle_alpha 90.13124162 | |
| _cell_angle_beta 89.90644620 | |
| _cell_angle_gamma 91.83104320 | |
| _symmetry_Int_Tables_number 1 | |
| _chemical_formula_structural TaNCl | |
| _chemical_formula_sum 'Ta2 N2 Cl2' | |
| _cell_volume 91.02727811 | |
| _cell_formula_units_Z 2 | |
| 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 | |
| Ta Ta0 1 0.76943505 0.76642275 0.19182187 1 | |
| Ta Ta1 1 0.22109202 0.22742394 0.49299210 1 | |
| Cl Cl2 1 0.73663992 0.25447583 0.68371665 1 | |
| Cl Cl3 1 0.25977495 0.72703028 0.93644345 1 | |
| N N4 1 0.76485699 0.75993961 0.43732652 1 | |
| N N5 1 0.24820107 0.26470757 0.25769937 1 | |