| # generated using pymatgen | |
| data_ScNiSb2 | |
| _symmetry_space_group_name_H-M 'P 1' | |
| _cell_length_a 4.09835184 | |
| _cell_length_b 4.13335220 | |
| _cell_length_c 9.63324609 | |
| _cell_angle_alpha 90.45902056 | |
| _cell_angle_beta 90.45986711 | |
| _cell_angle_gamma 91.07322359 | |
| _symmetry_Int_Tables_number 1 | |
| _chemical_formula_structural ScNiSb2 | |
| _chemical_formula_sum 'Sc2 Ni2 Sb4' | |
| _cell_volume 163.14721113 | |
| _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 | |
| Sc Sc0 1 0.75076544 0.73001420 0.61743176 1 | |
| Sc Sc1 1 0.77079970 0.74618000 0.10573304 1 | |
| Ni Ni2 1 0.25421214 0.26844174 0.90470165 1 | |
| Ni Ni3 1 0.25503367 0.25971246 0.26645038 1 | |
| Sb Sb4 1 0.23884378 0.72988558 0.39766771 1 | |
| Sb Sb5 1 0.73809832 0.26070625 0.21444020 1 | |
| Sb Sb6 1 0.23963852 0.73753560 0.85922992 1 | |
| Sb Sb7 1 0.75260842 0.26752415 0.63434541 1 | |