data_[Ba3O3]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [17.0104]
_cell_length_b [8.4467]
_cell_length_c [17.0104]
_cell_angle_alpha [90.0000]
_cell_angle_beta [120.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [BaO]
_chemical_formula_sum '[Ba3 O3]'
_cell_volume [2116.6469]
_cell_formula_units_Z [3]
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  0.5579  0.2771  0.0831  1
  Ba  Ba1  1  0.3714  0.5000  0.8961  1
  O  O2  2  0.5269  0.4113  0.9383  1
  O  O3  1  0.4590  0.5000  0.0611  1
]