data_[Cu4Au4Br12]
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/m]
_cell_length_a [14.6601]
_cell_length_b [3.7248]
_cell_length_c [10.9234]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.6804]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [CuAuBr3]
_chemical_formula_sum '[Cu4 Au4 Br12]'
_cell_volume [591.1317]
_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  4  0.1506  0.5000  0.9314  1.0
  Au  Au1  4  0.0351  0.0000  0.3705  1.0
  Br  Br2  4  0.1117  0.0000  0.7733  1.0
  Br  Br3  4  0.1468  0.5000  0.4492  1.0
  Br  Br4  4  0.1602  0.0000  0.0821  1.0
]