data_[Ti12Bi16O48]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ti  1.5400  1.4000  0.8517
  Bi  2.0200  1.6000  1.0350
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [Aea2]
_cell_length_a [32.9673]
_cell_length_b [5.4250]
_cell_length_c [5.4543]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [41]
_chemical_formula_structural [Ti3(BiO3)4]
_chemical_formula_sum '[Ti12 Bi16 O48]'
_cell_volume [975.5031]
_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
[
  Ti  Ti0  8  0.1311  0.0162  0.4894  1
  Ti  Ti1  4  0.0000  0.0000  0.4908  1
  Bi  Bi2  8  0.0681  0.0524  0.9436  1
  Bi  Bi3  8  0.2115  0.0001  0.9921  1
  O  O4  8  0.0063  0.2407  0.7700  1
  O  O5  8  0.0600  0.4803  0.0314  1
  O  O6  8  0.1180  0.2516  0.7551  1
  O  O7  8  0.1196  0.2575  0.2491  1
  O  O8  8  0.1854  0.0188  0.4975  1
  O  O9  8  0.2499  0.2567  0.7445  1
]