| # generated using pymatgen | |
| data_ThScSb2 | |
| _symmetry_space_group_name_H-M 'P 1' | |
| _cell_length_a 4.70080694 | |
| _cell_length_b 4.78393552 | |
| _cell_length_c 4.77622834 | |
| _cell_angle_alpha 90.00921071 | |
| _cell_angle_beta 89.57533059 | |
| _cell_angle_gamma 90.56674305 | |
| _symmetry_Int_Tables_number 1 | |
| _chemical_formula_structural ThScSb2 | |
| _chemical_formula_sum 'Th1 Sc1 Sb2' | |
| _cell_volume 107.40132424 | |
| _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 | |
| Th Th0 1 0.75138980 0.25331521 0.85183644 1 | |
| Sc Sc1 1 0.25667670 0.75828612 0.32400709 1 | |
| Sb Sb2 1 0.25595748 0.28111264 0.22587900 1 | |
| Sb Sb3 1 0.73597598 0.70728600 0.59827751 1 | |