data_[Cu8I4Br24]
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 [C2/c]
_cell_length_a [13.5255]
_cell_length_b [11.9801]
_cell_length_c [7.6694]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.0311]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Cu2IBr6]
_chemical_formula_sum '[Cu8 I4 Br24]'
_cell_volume [1227.3153]
_cell_formula_units_Z [4]
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  8  0.1888  0.4513  0.1803  1.0
  I  I1  4  0.0000  0.1012  0.2500  1.0
  Br  Br2  8  0.1196  0.4268  0.8706  1.0
  Br  Br3  8  0.1358  0.0860  0.8040  1.0
  Br  Br4  8  0.1449  0.2561  0.3146  1.0
]