data_[I1Br1O3]
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 [P1]
_cell_length_a [4.0720]
_cell_length_b [4.4901]
_cell_length_c [6.2735]
_cell_angle_alpha [72.1820]
_cell_angle_beta [87.7842]
_cell_angle_gamma [86.1124]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [IBrO3]
_chemical_formula_sum '[I1 Br1 O3]'
_cell_volume [108.9292]
_cell_formula_units_Z [1]
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  0.5281  0.5191  0.4555  1.0
  Br  Br1  1  0.2385  0.0595  0.9571  1.0
  O  O2  1  0.2025  0.6459  0.2385  1.0
  O  O3  1  0.2122  0.4604  0.6960  1.0
  O  O4  1  0.6257  0.1221  0.4599  1.0
]