data_[I2Br8]
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
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [6.1954]
_cell_length_b [7.8399]
_cell_length_c [10.5077]
_cell_angle_alpha [100.0762]
_cell_angle_beta [102.3293]
_cell_angle_gamma [103.8647]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [IBr4]
_chemical_formula_sum '[I2 Br8]'
_cell_volume [470.1195]
_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  0.0195  0.5908  0.2456  1
  I  I1  1  0.8058  0.0857  0.7494  1
  Br  Br2  1  0.0157  0.0127  0.5532  1
  Br  Br3  1  0.0522  0.4171  0.8338  1
  Br  Br4  1  0.2403  0.9633  0.3730  1
  Br  Br5  1  0.3848  0.7899  0.9067  1
  Br  Br6  1  0.4565  0.6696  0.6657  1
  Br  Br7  1  0.4855  0.5360  0.4428  1
  Br  Br8  1  0.7080  0.6887  0.0825  1
  Br  Br9  1  0.8315  0.2462  0.1474  1
]