data_[Al12Cu8Au16]
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/c]
_cell_length_a [13.4965]
_cell_length_b [9.2745]
_cell_length_c [4.6562]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.7343]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Al3(CuAu2)2]
_chemical_formula_sum '[Al12 Cu8 Au16]'
_cell_volume [570.6514]
_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  8  0.1880  0.1295  0.5549  1.0
  Al  Al1  4  0.0000  0.3587  0.7500  1.0
  Cu  Cu2  8  0.2104  0.3643  0.8791  1.0
  Au  Au3  8  0.0860  0.1093  0.9895  1.0
  Au  Au4  8  0.1092  0.3824  0.3233  1.0
]