data_[Cu2Au6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cu  1.9000  1.3500  0.8200
  Au  2.5400  1.3500  1.0700
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [4.7771]
_cell_length_b [5.6111]
_cell_length_c [5.6135]
_cell_angle_alpha [63.4697]
_cell_angle_beta [88.1212]
_cell_angle_gamma [86.2694]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [CuAu3]
_chemical_formula_sum '[Cu2 Au6]'
_cell_volume [134.3384]
_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  0.2459  0.6671  0.6543  1.0
  Au  Au1  2  0.2330  0.1616  0.1637  1.0
  Au  Au2  2  0.2498  0.1703  0.6534  1.0
  Au  Au3  2  0.2694  0.6537  0.1615  1.0
]