Datasets:
| # generated using pymatgen | |
| data_BP | |
| _symmetry_space_group_name_H-M 'P 1' | |
| _cell_length_a 4.53214477 | |
| _cell_length_b 4.53214477 | |
| _cell_length_c 4.53214477 | |
| _cell_angle_alpha 90.00000000 | |
| _cell_angle_beta 90.00000000 | |
| _cell_angle_gamma 90.00000000 | |
| _symmetry_Int_Tables_number 1 | |
| _chemical_formula_structural BP | |
| _chemical_formula_sum 'B4 P4' | |
| _cell_volume 93.09177730 | |
| _cell_formula_units_Z 4 | |
| loop_ | |
| _symmetry_equiv_pos_site_id | |
| _symmetry_equiv_pos_as_xyz | |
| 1 'x, y, z' | |
| loop_ | |
| _atom_type_symbol | |
| _atom_type_oxidation_number | |
| B3+ 3.0 | |
| P3- -3.0 | |
| 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 | |
| B3+ B0 1 0.00000000 0.00000000 0.00000000 1 | |
| B3+ B1 1 0.00000000 0.50000000 0.50000000 1 | |
| B3+ B2 1 0.50000000 0.00000000 0.50000000 1 | |
| B3+ B3 1 0.50000000 0.50000000 0.00000000 1 | |
| P3- P4 1 0.25000000 0.75000000 0.75000000 1 | |
| P3- P5 1 0.25000000 0.25000000 0.25000000 1 | |
| P3- P6 1 0.75000000 0.75000000 0.25000000 1 | |
| P3- P7 1 0.75000000 0.25000000 0.75000000 1 | |