| # generated using pymatgen | |
| data_LiMg2 | |
| _symmetry_space_group_name_H-M 'P 1' | |
| _cell_length_a 2.97116203 | |
| _cell_length_b 5.72308481 | |
| _cell_length_c 6.49777958 | |
| _cell_angle_alpha 107.01300478 | |
| _cell_angle_beta 90.82839500 | |
| _cell_angle_gamma 105.96113616 | |
| _symmetry_Int_Tables_number 1 | |
| _chemical_formula_structural LiMg2 | |
| _chemical_formula_sum 'Li2 Mg4' | |
| _cell_volume 101.03848238 | |
| _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 | |
| Li Li0 1 0.96904957 0.01536034 0.19803184 1 | |
| Li Li1 1 0.23148969 0.64215255 0.89849854 1 | |
| Mg Mg2 1 0.62767386 0.26470470 0.63791579 1 | |
| Mg Mg3 1 0.25719216 0.75734168 0.38279334 1 | |
| Mg Mg4 1 0.95642352 0.93573004 0.77212572 1 | |
| Mg Mg5 1 0.95817125 0.38471067 0.11063480 1 | |