data_[Al2Cu6Au12]
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 [P2_1/c]
_cell_length_a [7.0815]
_cell_length_b [6.3918]
_cell_length_c [10.2920]
_cell_angle_alpha [90.0000]
_cell_angle_beta [133.5736]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Al(CuAu2)3]
_chemical_formula_sum '[Al2 Cu6 Au12]'
_cell_volume [337.5061]
_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  2  0.0000  0.0000  0.0000  1.0
  Cu  Cu1  4  0.1911  0.2007  0.7529  1.0
  Cu  Cu2  2  0.5000  0.0000  0.5000  1.0
  Au  Au3  4  0.0911  0.1435  0.4405  1.0
  Au  Au4  4  0.2836  0.6384  0.4393  1.0
  Au  Au5  4  0.4743  0.6163  0.2489  1.0
]