data_[I12Br8Cl24]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  I  2.6600  1.4000  1.2733
  Br  2.9600  1.1500  0.8825
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [15.1095]
_cell_length_b [8.3466]
_cell_length_c [16.0620]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.6396]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [I3(BrCl3)2]
_chemical_formula_sum '[I12 Br8 Cl24]'
_cell_volume [1997.0347]
_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
[
  I  I0  8  0.1685  0.0854  0.2615  1
  I  I1  4  0.0000  0.4519  0.7500  1
  Br  Br2  8  0.1699  0.0296  0.0105  1
  Cl  Cl3  8  0.0430  0.4461  0.9055  1
  Cl  Cl4  8  0.0787  0.1188  0.1120  1
  Cl  Cl5  8  0.2383  0.4410  0.5901  1
]