data_[Cu2Au2Br8]
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 [P-1]
_cell_length_a [4.7181]
_cell_length_b [7.1204]
_cell_length_c [12.8600]
_cell_angle_alpha [74.9950]
_cell_angle_beta [89.7418]
_cell_angle_gamma [73.5990]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [CuAuBr4]
_chemical_formula_sum '[Cu2 Au2 Br8]'
_cell_volume [399.2181]
_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  0.4510  0.9942  0.2512  1.0
  Au  Au1  1  0.0000  0.0000  0.0000  1.0
  Au  Au2  1  0.0000  0.0000  0.5000  1.0
  Br  Br3  2  0.0678  0.2252  0.1126  1.0
  Br  Br4  2  0.2208  0.2089  0.8506  1.0
  Br  Br5  2  0.2578  0.7673  0.3902  1.0
  Br  Br6  2  0.4011  0.7981  0.6484  1.0
]