data_[I12O4]
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 [C2/m]
_cell_length_a [13.7081]
_cell_length_b [8.9327]
_cell_length_c [4.3805]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.8246]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [I3O]
_chemical_formula_sum '[I12 O4]'
_cell_volume [525.0148]
_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  8  0.1237  0.2964  0.2915  1
  I  I1  4  0.1484  0.0000  0.9967  1
  O  O2  4  0.1129  0.5000  0.5033  1
]