data_[Ba3Nb1O6]
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 [P1]
_cell_length_a [6.1886]
_cell_length_b [6.2356]
_cell_length_c [6.4905]
_cell_angle_alpha [61.3823]
_cell_angle_beta [61.6050]
_cell_angle_gamma [61.3141]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Ba3NbO6]
_chemical_formula_sum '[Ba3 Nb1 O6]'
_cell_volume [182.8066]
_cell_formula_units_Z [1]
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  1  0.0084  0.0039  0.5000  1.0
  Ba  Ba1  1  0.2521  0.2389  0.7790  1.0
  Ba  Ba2  1  0.7980  0.7326  0.2157  1.0
  Nb  Nb3  1  0.5226  0.4992  0.9725  1.0
  O  O4  1  0.2278  0.6467  0.8321  1.0
  O  O5  1  0.2454  0.3529  0.3231  1.0
  O  O6  1  0.3025  0.7583  0.1745  1.0
  O  O7  1  0.6591  0.1931  0.8722  1.0
  O  O8  1  0.6933  0.7373  0.6895  1.0
  O  O9  1  0.7907  0.3370  0.1413  1.0
]