data_[Ba4I8O24]
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 [C2/c]
_cell_length_a [12.6418]
_cell_length_b [8.3764]
_cell_length_c [8.5206]
_cell_angle_alpha [90.0000]
_cell_angle_beta [128.2042]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Ba(IO3)2]
_chemical_formula_sum '[Ba4 I8 O24]'
_cell_volume [709.0186]
_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
[
  Ba  Ba0  4  0.0000  0.3552  0.2500  1.0
  I  I1  8  0.1820  0.0260  0.6932  1.0
  O  O2  8  0.0837  0.8430  0.5761  1.0
  O  O3  8  0.1457  0.4480  0.6493  1.0
  O  O4  8  0.1842  0.0995  0.4917  1.0
]