data_[Cd2Cu2Br8]
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 [P2_1/c]
_cell_length_a [6.6529]
_cell_length_b [4.0936]
_cell_length_c [14.7039]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.2877]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CdCuBr4]
_chemical_formula_sum '[Cd2 Cu2 Br8]'
_cell_volume [365.0057]
_cell_formula_units_Z [2]
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  2  0.5000  0.0000  0.5000  1.0
  Cu  Cu1  2  0.0000  0.0000  0.0000  1.0
  Br  Br2  4  0.1987  0.0011  0.8893  1.0
  Br  Br3  4  0.2695  0.6104  0.1145  1.0
]