| # generated using pymatgen | |
| data_Li3BN2 | |
| _symmetry_space_group_name_H-M P2_1/c | |
| _cell_length_a 5.15020000 | |
| _cell_length_b 7.08240000 | |
| _cell_length_c 6.79080000 | |
| _cell_angle_alpha 90.00000000 | |
| _cell_angle_beta 112.95600000 | |
| _cell_angle_gamma 90.00000000 | |
| _symmetry_Int_Tables_number 14 | |
| _chemical_formula_structural Li3BN2 | |
| _chemical_formula_sum 'Li12 B4 N8' | |
| _cell_volume 228.08303626 | |
| _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+1/2, -z+1/2' | |
| 4 'x, -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 0.23626553 0.00463605 0.00310332 1.0 | |
| Li Li1 4 0.25215704 0.02911443 0.38196501 1.0 | |
| Li Li2 4 0.25510213 0.70749646 0.18329045 1.0 | |
| B B3 4 0.21830263 0.18169673 0.68029515 1.0 | |
| N N4 4 0.02017677 0.71544538 0.37959591 1.0 | |
| N N5 4 0.42033922 0.07407886 0.70934579 1.0 | |