data_[Cr2I2O2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cr  1.6600  1.4000  0.9400
  I  2.6600  1.4000  1.2733
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [3.4931]
_cell_length_b [4.4183]
_cell_length_c [10.0750]
_cell_angle_alpha [96.6739]
_cell_angle_beta [90.7573]
_cell_angle_gamma [113.2290]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [CrIO]
_chemical_formula_sum '[Cr2 I2 O2]'
_cell_volume [141.6218]
_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
[
  Cr  Cr0  2  0.2829  0.5567  0.1220  1
  I  I1  2  0.3679  0.7577  0.7099  1
  O  O2  2  0.1433  0.2902  0.9458  1
]