data_[Cu1Au2Br3]
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 [Pm]
_cell_length_a [4.5462]
_cell_length_b [19.6335]
_cell_length_c [5.8731]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.2760]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [CuAu2Br3]
_chemical_formula_sum '[Cu1 Au2 Br3]'
_cell_volume [523.3683]
_cell_formula_units_Z [1]
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  1  0.6107  0.0000  0.4376  1
  Au  Au1  2  0.1336  0.0720  0.6200  1
  Br  Br2  2  0.5005  0.1180  0.3645  1
  Br  Br3  1  0.8827  0.0000  0.9124  1
]