data_[Cu2I4Br2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cu  1.9000  1.3500  0.8200
  I  2.6600  1.4000  1.2733
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [11.7455]
_cell_length_b [3.9591]
_cell_length_c [7.2850]
_cell_angle_alpha [90.0000]
_cell_angle_beta [127.1529]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [CuI2Br]
_chemical_formula_sum '[Cu2 I4 Br2]'
_cell_volume [270.0056]
_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
[
  Cu  Cu0  2  0.3734  0.0000  0.4483  1
  I  I1  2  0.1817  0.5000  0.1730  1
  I  I2  2  0.3677  0.0000  0.8104  1
  Br  Br3  2  0.0243  0.0000  0.5085  1
]