data_[Ba6O6]
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 [P6mm]
_cell_length_a [9.6088]
_cell_length_b [9.6088]
_cell_length_c [16.7167]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [183]
_chemical_formula_structural [BaO]
_chemical_formula_sum '[Ba6 O6]'
_cell_volume [1336.6647]
_cell_formula_units_Z [6]
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  6  0.2038  0.7962  0.4983  1
  O  O1  3  0.0000  0.5000  0.4591  1
  O  O2  2  0.3333  0.6667  0.5618  1
  O  O3  1  0.0000  0.0000  0.5093  1
]