Datasets:
| # generated using pymatgen | |
| data_Al3Ir | |
| _symmetry_space_group_name_H-M 'P 1' | |
| _cell_length_a 4.27012567 | |
| _cell_length_b 4.27012567 | |
| _cell_length_c 7.74077817 | |
| _cell_angle_alpha 90.00000000 | |
| _cell_angle_beta 90.00000000 | |
| _cell_angle_gamma 120.00000000 | |
| _symmetry_Int_Tables_number 1 | |
| _chemical_formula_structural Al3Ir | |
| _chemical_formula_sum 'Al6 Ir2' | |
| _cell_volume 122.23527844 | |
| _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 | |
| Al Al0 1 0.00000000 0.00000000 0.25000000 1 | |
| Al Al1 1 0.00000000 0.00000000 0.75000000 1 | |
| Al Al2 1 0.33333333 0.66666667 0.57989058 1 | |
| Al Al3 1 0.66666667 0.33333333 0.07989058 1 | |
| Al Al4 1 0.66666667 0.33333333 0.42010942 1 | |
| Al Al5 1 0.33333333 0.66666667 0.92010942 1 | |
| Ir Ir6 1 0.33333333 0.66666667 0.25000000 1 | |
| Ir Ir7 1 0.66666667 0.33333333 0.75000000 1 | |