data_[Cu1Pt1Br6]
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 [P-1]
_cell_length_a [6.1891]
_cell_length_b [6.5990]
_cell_length_c [7.0557]
_cell_angle_alpha [114.9252]
_cell_angle_beta [113.9363]
_cell_angle_gamma [90.4532]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [CuPtBr6]
_chemical_formula_sum '[Cu1 Pt1 Br6]'
_cell_volume [233.2228]
_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  0.5000  0.5000  0.0000  1.0
  Pt  Pt1  1  0.0000  0.0000  0.0000  1.0
  Br  Br2  2  0.0206  0.2079  0.3985  1.0
  Br  Br3  2  0.2505  0.7482  0.1533  1.0
  Br  Br4  2  0.4031  0.2669  0.1649  1.0
]