data_[I4Br4O8]
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
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [5.9181]
_cell_length_b [6.0575]
_cell_length_c [8.9928]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [IBrO2]
_chemical_formula_sum '[I4 Br4 O8]'
_cell_volume [322.3811]
_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  0.1035  0.4300  0.4031  1
  Br  Br1  4  0.0479  0.3296  0.8467  1
  O  O2  4  0.0777  0.3105  0.2202  1
  O  O3  4  0.2405  0.7862  0.0011  1
]