| # generated using pymatgen | |
| data_Li3P | |
| _symmetry_space_group_name_H-M P6_3/mmc | |
| _cell_length_a 4.27300000 | |
| _cell_length_b 4.27300000 | |
| _cell_length_c 7.59400000 | |
| _cell_angle_alpha 90.00000000 | |
| _cell_angle_beta 90.00000000 | |
| _cell_angle_gamma 120.00000000 | |
| _symmetry_Int_Tables_number 194 | |
| _chemical_formula_structural Li3P | |
| _chemical_formula_sum 'Li6 P2' | |
| _cell_volume 120.07898552 | |
| _cell_formula_units_Z 2 | |
| loop_ | |
| _symmetry_equiv_pos_site_id | |
| _symmetry_equiv_pos_as_xyz | |
| 1 'x, y, z' | |
| 2 '-x, -y, -z' | |
| 3 'x-y, x, z+1/2' | |
| 4 '-x+y, -x, -z+1/2' | |
| 5 '-y, x-y, z' | |
| 6 'y, -x+y, -z' | |
| 7 '-x, -y, z+1/2' | |
| 8 'x, y, -z+1/2' | |
| 9 '-x+y, -x, z' | |
| 10 'x-y, x, -z' | |
| 11 'y, -x+y, z+1/2' | |
| 12 '-y, x-y, -z+1/2' | |
| 13 '-y, -x, -z+1/2' | |
| 14 'y, x, z+1/2' | |
| 15 '-x, -x+y, -z' | |
| 16 'x, x-y, z' | |
| 17 '-x+y, y, -z+1/2' | |
| 18 'x-y, -y, z+1/2' | |
| 19 'y, x, -z' | |
| 20 '-y, -x, z' | |
| 21 'x, x-y, -z+1/2' | |
| 22 '-x, -x+y, z+1/2' | |
| 23 'x-y, -y, -z' | |
| 24 '-x+y, 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 4 0.33333333 0.66666667 0.58634995 1.0 | |
| Li Li1 2 0.00000000 0.00000000 0.25000000 1.0 | |
| P P2 2 0.33333333 0.66666667 0.25000000 1.0 | |