data_[Ba2Nb4O12]
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 [10.1372]
_cell_length_b [3.9613]
_cell_length_c [7.9616]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.4766]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [BaNb2O6]
_chemical_formula_sum '[Ba2 Nb4 O12]'
_cell_volume [295.4206]
_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  0.0000  0.0000  0.5000  1.0
  Nb  Nb1  4  0.1753  0.0000  0.1145  1.0
  O  O2  4  0.0115  0.0000  0.1678  1.0
  O  O3  4  0.1869  0.5000  0.6534  1.0
  O  O4  4  0.1991  0.5000  0.0632  1.0
]