data_[Ba16I8O8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  I  2.6600  1.4000  1.2733
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [Cmce]
_cell_length_a [8.5721]
_cell_length_b [17.9895]
_cell_length_c [8.4683]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [64]
_chemical_formula_structural [Ba2IO]
_chemical_formula_sum '[Ba16 I8 O8]'
_cell_volume [1305.8882]
_cell_formula_units_Z [8]
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
[
  Ba  Ba0  8  0.0000  0.0705  0.1635  1
  Ba  Ba1  8  0.2500  0.1309  0.7500  1
  I  I2  8  0.0000  0.2199  0.4610  1
  O  O3  8  0.0000  0.0682  0.8619  1
]