data_[Al8Cu4Au12]
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
  Au  2.5400  1.3500  1.0700
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [12.0371]
_cell_length_b [4.8916]
_cell_length_c [7.3272]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.6412]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Al2CuAu3]
_chemical_formula_sum '[Al8 Cu4 Au12]'
_cell_volume [395.2229]
_cell_formula_units_Z [4]
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  0.0339  0.5000  0.2138  1.0
  Al  Al1  4  0.1917  0.0000  0.5305  1.0
  Cu  Cu2  4  0.1209  0.0000  0.1191  1.0
  Au  Au3  4  0.0387  0.0000  0.7217  1.0
  Au  Au4  4  0.1424  0.5000  0.6134  1.0
  Au  Au5  4  0.1942  0.5000  0.0579  1.0
]