data_[Ba12Ti8O28]
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
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [Fmm2]
_cell_length_a [5.7454]
_cell_length_b [21.4591]
_cell_length_c [5.7671]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [42]
_chemical_formula_structural [Ba3Ti2O7]
_chemical_formula_sum '[Ba12 Ti8 O28]'
_cell_volume [711.0366]
_cell_formula_units_Z [4]
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  8  0.0000  0.1828  0.7451  1.0
  Ba  Ba1  4  0.0000  0.0000  0.7435  1.0
  Ti  Ti2  8  0.0000  0.0948  0.2296  1.0
  O  O3  16  0.2445  0.4059  0.5079  1.0
  O  O4  8  0.0000  0.1857  0.2544  1.0
  O  O5  4  0.0000  0.0000  0.2554  1.0
]