data_[Cd1Cu1Br6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cd  1.6900  1.5500  1.0900
  Cu  1.9000  1.3500  0.8200
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.1584]
_cell_length_b [6.6877]
_cell_length_c [6.9486]
_cell_angle_alpha [70.7694]
_cell_angle_beta [89.8877]
_cell_angle_gamma [64.6906]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [CdCuBr6]
_chemical_formula_sum '[Cd1 Cu1 Br6]'
_cell_volume [241.0229]
_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
[
  Cd  Cd0  1  0.5000  0.0000  0.5000  1
  Cu  Cu1  1  0.0000  0.0000  0.0000  1
  Br  Br2  2  0.2513  0.1506  0.0997  1
  Br  Br3  2  0.2583  0.4724  0.4854  1
  Br  Br4  2  0.2616  0.8049  0.7992  1
]