| # generated using pymatgen | |
| data_Li2CrCl4 | |
| _symmetry_space_group_name_H-M C2/c | |
| _cell_length_a 10.16200000 | |
| _cell_length_b 10.17200000 | |
| _cell_length_c 7.44600000 | |
| _cell_angle_alpha 90.00000000 | |
| _cell_angle_beta 132.11000000 | |
| _cell_angle_gamma 90.00000000 | |
| _symmetry_Int_Tables_number 15 | |
| _chemical_formula_structural Li2CrCl4 | |
| _chemical_formula_sum 'Li8 Cr4 Cl16' | |
| _cell_volume 570.99175515 | |
| _cell_formula_units_Z 4 | |
| loop_ | |
| _symmetry_equiv_pos_site_id | |
| _symmetry_equiv_pos_as_xyz | |
| 1 'x, y, z' | |
| 2 '-x, -y, -z' | |
| 3 '-x, y, -z+1/2' | |
| 4 'x, -y, z+1/2' | |
| 5 'x+1/2, y+1/2, z' | |
| 6 '-x+1/2, -y+1/2, -z' | |
| 7 '-x+1/2, y+1/2, -z+1/2' | |
| 8 'x+1/2, -y+1/2, z+1/2' | |
| 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 0.00000000 0.19089527 0.75000000 1.0 | |
| Li Li1 4 0.00000000 0.50000000 0.00000000 1.0 | |
| Cr Cr2 4 0.25000000 0.25000000 0.50000000 1.0 | |
| Cl Cl3 8 0.01793688 0.25573633 0.50728671 1.0 | |
| Cl Cl4 8 0.24695242 0.00330847 0.50604065 1.0 | |