data_[I4N4O12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  I  2.6600  1.4000  1.2733
  N  3.0400  0.6500  0.6300
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [4.5742]
_cell_length_b [7.7207]
_cell_length_c [12.2056]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [INO3]
_chemical_formula_sum '[I4 N4 O12]'
_cell_volume [431.0528]
_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  0.2492  0.9977  0.7776  1.0
  N  N1  4  0.1921  0.9788  0.5277  1.0
  O  O2  4  0.0710  0.9161  0.4390  1.0
  O  O3  4  0.0716  0.9138  0.6158  1.0
  O  O4  4  0.1092  0.9165  0.0281  1.0
]