| # generated using pymatgen | |
| data_Li2PrSmS4 | |
| _symmetry_space_group_name_H-M 'P 1' | |
| _cell_length_a 5.71451582 | |
| _cell_length_b 5.68439362 | |
| _cell_length_c 6.95806143 | |
| _cell_angle_alpha 112.69911465 | |
| _cell_angle_beta 111.24524444 | |
| _cell_angle_gamma 90.78484101 | |
| _symmetry_Int_Tables_number 1 | |
| _chemical_formula_structural Li2PrSmS4 | |
| _chemical_formula_sum 'Li2 Pr1 Sm1 S4' | |
| _cell_volume 191.22150817 | |
| _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 | |
| Li Li0 1 0.10140059 0.84053391 0.86161482 1 | |
| Li Li1 1 0.32542521 0.61543012 0.47743350 1 | |
| Pr Pr2 1 0.79924423 0.07600637 0.39988041 1 | |
| Sm Sm3 1 0.55728620 0.34107140 0.81612581 1 | |
| S S4 1 0.48082349 0.22953200 0.11285746 1 | |
| S S5 1 0.90836507 0.70089966 0.09704385 1 | |
| S S6 1 0.66042340 0.88235581 0.62450683 1 | |
| S S7 1 0.16703179 0.31417072 0.61053723 1 | |