data_[Cu2Pt4Au12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cu  1.9000  1.3500  0.8200
  Pt  2.2800  1.3500  0.8050
  Au  2.5400  1.3500  1.0700
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [9.0961]
_cell_length_b [4.0550]
_cell_length_c [8.7018]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.7673]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Cu(PtAu3)2]
_chemical_formula_sum '[Cu2 Pt4 Au12]'
_cell_volume [305.6517]
_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
[
  Cu  Cu0  2  0.0000  0.0000  0.5000  1.0
  Pt  Pt1  4  0.1651  0.5000  0.0534  1.0
  Au  Au2  4  0.0026  0.0000  0.8317  1.0
  Au  Au3  4  0.1638  0.5000  0.3921  1.0
  Au  Au4  4  0.1669  0.5000  0.7202  1.0
]