| # generated using pymatgen | |
| data_YAlCu2 | |
| _symmetry_space_group_name_H-M 'P 1' | |
| _cell_length_a 4.65405169 | |
| _cell_length_b 4.69068752 | |
| _cell_length_c 4.64849004 | |
| _cell_angle_alpha 60.05517989 | |
| _cell_angle_beta 60.80815357 | |
| _cell_angle_gamma 60.41493700 | |
| _symmetry_Int_Tables_number 1 | |
| _chemical_formula_structural YAlCu2 | |
| _chemical_formula_sum 'Y1 Al1 Cu2' | |
| _cell_volume 72.44219701 | |
| _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 | |
| Al Al0 1 0.63645923 0.61490691 0.14770362 1 | |
| Y Y1 1 0.12743574 0.11073618 0.60549760 1 | |
| Cu Cu2 1 0.86502546 0.89196205 0.38900864 1 | |
| Cu Cu3 1 0.37107956 0.38239485 0.85779011 1 | |