data_[Ba8Ti3Nb4O24]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Ti  1.5400  1.4000  0.8517
  Nb  1.6000  1.4500  0.8200
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [P3m1]
_cell_length_a [5.8512]
_cell_length_b [5.8512]
_cell_length_c [19.2679]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [Ba8Ti3Nb4O24]
_chemical_formula_sum '[Ba8 Ti3 Nb4 O24]'
_cell_volume [571.2832]
_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  0.0000  0.0000  0.0087  1
  Ba  Ba1  1  0.0000  0.0000  0.5022  1
  Ba  Ba2  1  0.3333  0.6667  0.1489  1
  Ba  Ba3  1  0.3333  0.6667  0.3763  1
  Ba  Ba4  1  0.3333  0.6667  0.7460  1
  Ba  Ba5  1  0.6667  0.3333  0.2486  1
  Ba  Ba6  1  0.6667  0.3333  0.6332  1
  Ba  Ba7  1  0.6667  0.3333  0.8596  1
  Ti  Ti8  1  0.0000  0.0000  0.6793  1
  Ti  Ti9  1  0.0000  0.0000  0.8195  1
  Ti  Ti10  1  0.3333  0.6667  0.5649  1
  Nb  Nb11  1  0.0000  0.0000  0.3070  1
  Nb  Nb12  1  0.3333  0.6667  0.9374  1
  Nb  Nb13  1  0.6667  0.3333  0.0657  1
  Nb  Nb14  1  0.6667  0.3333  0.4418  1
  O  O15  3  0.0020  0.5010  0.5045  1
  O  O16  3  0.0031  0.5016  0.9882  1
  O  O17  3  0.1648  0.8352  0.2627  1
  O  O18  3  0.1663  0.8337  0.8690  1
  O  O19  3  0.1691  0.3381  0.6225  1
  O  O20  3  0.2954  0.1477  0.7460  1
  O  O21  3  0.3400  0.1700  0.3839  1
  O  O22  3  0.3483  0.1741  0.1145  1
]