data_[Ba9La3Nb9O36]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  La  1.1000  1.9500  1.1720
  Nb  1.6000  1.4500  0.8200
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [5.8265]
_cell_length_b [5.8265]
_cell_length_c [28.0449]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [Ba3LaNb3O12]
_chemical_formula_sum '[Ba9 La3 Nb9 O36]'
_cell_volume [824.5121]
_cell_formula_units_Z [3]
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  3  0.0000  0.0000  0.1314  1.0
  Ba  Ba1  3  0.0000  0.0000  0.2884  1.0
  Ba  Ba2  3  0.0000  0.0000  0.7102  1.0
  La  La3  3  0.0000  0.0000  0.8525  1.0
  Nb  Nb4  3  0.0000  0.0000  0.4234  1.0
  Nb  Nb5  3  0.0000  0.0000  0.5752  1.0
  Nb  Nb6  3  0.0000  0.0000  0.9988  1.0
  O  O7  9  0.0017  0.5008  0.7100  1.0
  O  O8  9  0.1667  0.3334  0.4582  1.0
  O  O9  9  0.1678  0.3356  0.2112  1.0
  O  O10  9  0.1686  0.3372  0.6273  1.0
]