| # generated using pymatgen | |
| data_Li3SbS3 | |
| _symmetry_space_group_name_H-M Pna2_1 | |
| _cell_length_a 7.96710000 | |
| _cell_length_b 6.78830000 | |
| _cell_length_c 10.09120000 | |
| _cell_angle_alpha 90.00000000 | |
| _cell_angle_beta 90.00000000 | |
| _cell_angle_gamma 90.00000000 | |
| _symmetry_Int_Tables_number 33 | |
| _chemical_formula_structural Li3SbS3 | |
| _chemical_formula_sum 'Li12 Sb4 S12' | |
| _cell_volume 545.76302482 | |
| _cell_formula_units_Z 4 | |
| loop_ | |
| _symmetry_equiv_pos_site_id | |
| _symmetry_equiv_pos_as_xyz | |
| 1 'x, y, z' | |
| 2 '-x, -y, z+1/2' | |
| 3 '-x+1/2, y+1/2, z+1/2' | |
| 4 'x+1/2, -y+1/2, 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 4 0.06095002 0.92738595 0.77438381 1.0 | |
| Li Li1 4 0.06941981 0.65843722 0.32474485 1.0 | |
| Li Li2 4 0.22325680 0.65136694 0.62221357 1.0 | |
| Sb Sb3 4 0.24941728 0.60233393 0.98979862 1.0 | |
| S S4 4 0.02518006 0.88287564 0.52191993 1.0 | |
| S S5 4 0.14840265 0.31378749 0.31734769 1.0 | |
| S S6 4 0.18955754 0.30092291 0.68702844 1.0 | |