data_[Ba6I2O4]
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/m]
_cell_length_a [7.9630]
_cell_length_b [4.4061]
_cell_length_c [13.6675]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.4382]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Ba3IO2]
_chemical_formula_sum '[Ba6 I2 O4]'
_cell_volume [471.5997]
_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  2  0.1613  0.2500  0.7742  1.0
  Ba  Ba1  2  0.1709  0.2500  0.4590  1.0
  Ba  Ba2  2  0.3912  0.2500  0.0862  1.0
  I  I3  2  0.4344  0.7500  0.6479  1.0
  O  O4  2  0.0078  0.7500  0.4025  1.0
  O  O5  2  0.4348  0.2500  0.9063  1.0
]