data_[Cu4I12Br36]
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 [Cc]
_cell_length_a [19.1696]
_cell_length_b [11.1254]
_cell_length_c [13.6596]
_cell_angle_alpha [90.0000]
_cell_angle_beta [128.3955]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [Cu(IBr3)3]
_chemical_formula_sum '[Cu4 I12 Br36]'
_cell_volume [2283.1759]
_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  4  0.4954  0.4935  0.9902  1
  I  I1  4  0.1929  0.3209  0.2596  1
  I  I2  4  0.2988  0.1871  0.7283  1
  I  I3  4  0.4980  0.2411  0.2459  1
  Br  Br4  4  0.0337  0.2417  0.1483  1
  Br  Br5  4  0.0779  0.4223  0.9229  1
  Br  Br6  4  0.0814  0.0742  0.9283  1
  Br  Br7  4  0.1328  0.1075  0.6648  1
  Br  Br8  4  0.2458  0.2546  0.4931  1
  Br  Br9  4  0.3615  0.3937  0.3249  1
  Br  Br10  4  0.4131  0.4243  0.0620  1
  Br  Br11  4  0.4206  0.0770  0.0703  1
  Br  Br12  4  0.4584  0.2687  0.8393  1
]