data_[Cu4Au4Br16]
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 [16.0282]
_cell_length_b [4.7165]
_cell_length_c [12.4196]
_cell_angle_alpha [90.0000]
_cell_angle_beta [128.3163]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [CuAuBr4]
_chemical_formula_sum '[Cu4 Au4 Br16]'
_cell_volume [736.6570]
_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  0.0000  0.2969  0.7500  1.0
  Au  Au1  4  0.2500  0.2500  0.5000  1.0
  Br  Br2  8  0.0803  0.4012  0.4530  1.0
  Br  Br3  8  0.1541  0.0727  0.7939  1.0
]