data_[Cu8Au12Br32]
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
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [15.5035]
_cell_length_b [7.4630]
_cell_length_c [17.9735]
_cell_angle_alpha [90.0000]
_cell_angle_beta [115.3667]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Cu2Au3Br8]
_chemical_formula_sum '[Cu8 Au12 Br32]'
_cell_volume [1879.0610]
_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
[
  Cu  Cu0  8  0.1964  0.2396  0.1305  1
  Au  Au1  8  0.2339  0.2107  0.6278  1
  Au  Au2  4  0.0000  0.0904  0.2500  1
  Br  Br3  8  0.1117  0.9872  0.1539  1
  Br  Br4  8  0.1286  0.5180  0.1194  1
  Br  Br5  8  0.1347  0.0927  0.3868  1
  Br  Br6  8  0.1776  0.4243  0.8751  1
]