data_[I2Br6Cl2]
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 [P1]
_cell_length_a [5.4722]
_cell_length_b [7.8125]
_cell_length_c [11.6670]
_cell_angle_alpha [103.9606]
_cell_angle_beta [97.5348]
_cell_angle_gamma [90.6771]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [IBr3Cl]
_chemical_formula_sum '[I2 Br6 Cl2]'
_cell_volume [479.3850]
_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
[
  I  I0  1  0.5943  0.2115  0.6891  1
  I  I1  1  0.7821  0.7082  0.2017  1
  Br  Br2  1  0.4278  0.9984  0.9757  1
  Br  Br3  1  0.5092  0.0002  0.1862  1
  Br  Br4  1  0.5961  0.4562  0.8935  1
  Br  Br5  1  0.6502  0.9980  0.4768  1
  Br  Br6  1  0.8961  0.4901  0.6560  1
  Br  Br7  1  0.9635  0.4558  0.4485  1
  Cl  Cl8  1  0.0315  0.4493  0.2337  1
  Cl  Cl9  1  0.3130  0.9915  0.7466  1
]