data_[Ba4Nb2O12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Nb  1.6000  1.4500  0.8200
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [11.7193]
_cell_length_b [6.3718]
_cell_length_c [3.9074]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.0162]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ba2NbO6]
_chemical_formula_sum '[Ba4 Nb2 O12]'
_cell_volume [288.1732]
_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  0.1672  0.5000  0.6825  1
  Nb  Nb1  2  0.0000  0.0000  0.0000  1
  O  O2  8  0.1265  0.2121  0.1547  1
  O  O3  4  0.0000  0.1932  0.5000  1
]