data_[Ba6I4O4]
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 [P2_1/c]
_cell_length_a [7.6765]
_cell_length_b [8.1244]
_cell_length_c [8.4776]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.9084]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Ba3(IO)2]
_chemical_formula_sum '[Ba6 I4 O4]'
_cell_volume [483.3501]
_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
[
  Ba  Ba0  4  0.4123  0.6389  0.3006  1.0
  Ba  Ba1  2  0.0000  0.0000  0.0000  1.0
  I  I2  4  0.1861  0.1261  0.4242  1.0
  O  O3  4  0.3444  0.6016  0.5743  1.0
]