data_[Al6Cu2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Al  1.6100  1.2500  0.6750
  Cu  1.9000  1.3500  0.8200
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [3.8526]
_cell_length_b [7.4845]
_cell_length_c [4.7865]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.8345]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Al3Cu]
_chemical_formula_sum '[Al6 Cu2]'
_cell_volume [128.9924]
_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  4  0.1455  0.5520  0.2842  1.0
  Al  Al1  2  0.4401  0.7500  0.8795  1.0
  Cu  Cu2  2  0.2727  0.2500  0.5405  1.0
]