data_[Cu2Au4Br2]
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 [Cm]
_cell_length_a [8.8051]
_cell_length_b [3.3917]
_cell_length_c [6.4481]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.9177]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [CuAu2Br]
_chemical_formula_sum '[Cu2 Au4 Br2]'
_cell_volume [190.2416]
_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  0.2220  0.0000  0.8281  1
  Au  Au1  2  0.1848  0.5000  0.1468  1
  Au  Au2  2  0.4479  0.5000  0.9767  1
  Br  Br3  2  0.1454  0.5000  0.5485  1
]