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 [7.3917]
_cell_length_b [7.8667]
_cell_length_c [9.4584]
_cell_angle_alpha [111.3683]
_cell_angle_beta [97.0226]
_cell_angle_gamma [96.3599]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Cu2IBr4]
_chemical_formula_sum '[Cu4 I2 Br8]'
_cell_volume [501.1126]
_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  0.3545  0.6387  0.7786  1
  Cu  Cu1  1  0.4563  0.6657  0.3402  1
  Cu  Cu2  1  0.4897  0.1857  0.9273  1
  Cu  Cu3  1  0.8757  0.5859  0.2192  1
  I  I4  1  0.7914  0.0475  0.8481  1
  I  I5  1  0.8991  0.1913  0.4781  1
  Br  Br6  1  0.0251  0.3490  0.0567  1
  Br  Br7  1  0.0275  0.5321  0.6831  1
  Br  Br8  1  0.1748  0.7777  0.3424  1
  Br  Br9  1  0.3010  0.9340  0.9488  1
  Br  Br10  1  0.4972  0.3834  0.7878  1
  Br  Br11  1  0.5675  0.7208  0.6192  1
  Br  Br12  1  0.5853  0.3916  0.2137  1
  Br  Br13  1  0.7048  0.8463  0.2568  1
]