| # generated using pymatgen | |
| data_Mn3Mo | |
| _symmetry_space_group_name_H-M 'P 1' | |
| _cell_length_a 3.91626423 | |
| _cell_length_b 3.95554950 | |
| _cell_length_c 3.90851250 | |
| _cell_angle_alpha 60.01796458 | |
| _cell_angle_beta 60.05712554 | |
| _cell_angle_gamma 60.23982704 | |
| _symmetry_Int_Tables_number 1 | |
| _chemical_formula_structural Mn3Mo | |
| _chemical_formula_sum 'Mn3 Mo1' | |
| _cell_volume 42.91442684 | |
| _cell_formula_units_Z 1 | |
| 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 | |
| Mn Mn0 1 0.62568820 0.61486214 0.89065170 1 | |
| Mn Mn1 1 0.13409002 0.14439006 0.38563082 1 | |
| Mn Mn2 1 0.36066446 0.36696932 0.61365610 1 | |
| Mo Mo3 1 0.87955731 0.87377846 0.11006142 1 | |