data_[Cu4Pt4Br16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cu  1.9000  1.3500  0.8200
  Pt  2.2800  1.3500  0.8050
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [10.3732]
_cell_length_b [8.1742]
_cell_length_c [8.8996]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.0463]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [CuPtBr4]
_chemical_formula_sum '[Cu4 Pt4 Br16]'
_cell_volume [747.1913]
_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  0.0611  0.2500  1
  Pt  Pt1  4  0.2500  0.2500  0.0000  1
  Br  Br2  8  0.0196  0.2401  0.0281  1
  Br  Br3  8  0.2221  0.0314  0.8082  1
]