data_[Cu4I2Br8]
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 [P1]
_cell_length_a [7.3808]
_cell_length_b [7.8549]
_cell_length_c [9.4553]
_cell_angle_alpha [111.4371]
_cell_angle_beta [96.9521]
_cell_angle_gamma [96.4306]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Cu2IBr4]
_chemical_formula_sum '[Cu4 I2 Br8]'
_cell_volume [499.2095]
_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  1  0.3543  0.6385  0.7788  1.0
  Cu  Cu1  1  0.4565  0.6660  0.3402  1.0
  Cu  Cu2  1  0.4901  0.1859  0.9274  1.0
  Cu  Cu3  1  0.8755  0.5861  0.2192  1.0
  I  I4  1  0.7915  0.0477  0.8483  1.0
  I  I5  1  0.8990  0.1915  0.4782  1.0
  Br  Br6  1  0.0247  0.3488  0.0565  1.0
  Br  Br7  1  0.0276  0.5319  0.6827  1.0
  Br  Br8  1  0.1748  0.7777  0.3424  1.0
  Br  Br9  1  0.3009  0.9338  0.9489  1.0
  Br  Br10  1  0.4968  0.3830  0.7876  1.0
  Br  Br11  1  0.5679  0.7212  0.6193  1.0
  Br  Br12  1  0.5856  0.3917  0.2138  1.0
  Br  Br13  1  0.7049  0.8461  0.2569  1.0
]