data_[I4O6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  I  2.6600  1.4000  1.2733
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [6.8262]
_cell_length_b [4.5333]
_cell_length_c [20.1191]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [I2O3]
_chemical_formula_sum '[I4 O6]'
_cell_volume [622.5959]
_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  2  0.1298  0.9486  0.6177  1
  I  I1  2  0.3541  0.4986  0.4373  1
  O  O2  2  0.1818  0.3480  0.3726  1
  O  O3  2  0.4243  0.1363  0.4705  1
  O  O4  2  0.4486  0.0726  0.6231  1
]