| # generated using pymatgen | |
| data_NiSn2GeBiP2S | |
| _symmetry_space_group_name_H-M 'P 1' | |
| _cell_length_a 3.73478301 | |
| _cell_length_b 4.31533303 | |
| _cell_length_c 11.58519698 | |
| _cell_angle_alpha 89.95636287 | |
| _cell_angle_beta 89.36051481 | |
| _cell_angle_gamma 91.49284165 | |
| _symmetry_Int_Tables_number 1 | |
| _chemical_formula_structural NiSn2GeBiP2S | |
| _chemical_formula_sum 'Ni1 Sn2 Ge1 Bi1 P2 S1' | |
| _cell_volume 186.64157597 | |
| _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 | |
| Sn Sn0 1 0.74889100 0.40483096 0.43097311 1 | |
| Sn Sn1 1 0.76245070 0.27643645 0.89507788 1 | |
| Bi Bi2 1 0.75361824 0.12134821 0.65320641 1 | |
| Ge Ge3 1 0.76860970 0.14502694 0.21638362 1 | |
| S S4 1 0.23351920 0.76614881 0.82808012 1 | |
| Ni Ni5 1 0.24208474 0.74956703 0.05126130 1 | |
| P P6 1 0.25541055 0.76235390 0.60788250 1 | |
| P P7 1 0.23541591 0.77428782 0.31713510 1 | |