data_[I4Br8Cl8]
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/m]
_cell_length_a [8.5637]
_cell_length_b [16.7012]
_cell_length_c [7.4900]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.4654]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [I(BrCl)2]
_chemical_formula_sum '[I4 Br8 Cl8]'
_cell_volume [1037.2994]
_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  4  0.0000  0.2430  0.0000  1
  Br  Br1  4  0.0919  0.0000  0.6529  1
  Br  Br2  4  0.0940  0.5000  0.1521  1
  Cl  Cl3  8  0.2429  0.2577  0.7560  1
]