data_[Ba3Nb1Al2O9]
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
  Al  1.6100  1.2500  0.6750
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [5.6685]
_cell_length_b [5.6685]
_cell_length_c [6.9775]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [Ba3NbAl2O9]
_chemical_formula_sum '[Ba3 Nb1 Al2 O9]'
_cell_volume [194.1593]
_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  2  0.3333  0.6667  0.3274  1.0
  Ba  Ba1  1  0.0000  0.0000  0.0000  1.0
  Nb  Nb2  1  0.0000  0.0000  0.5000  1.0
  Al  Al3  2  0.3333  0.6667  0.8386  1.0
  O  O4  6  0.1693  0.3386  0.6694  1.0
  O  O5  3  0.0000  0.5000  0.0000  1.0
]