data_[La12Ti9O36]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  La  1.1000  1.9500  1.1720
  Ti  1.5400  1.4000  0.8517
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [5.6022]
_cell_length_b [5.6022]
_cell_length_c [26.3701]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [La4Ti3O12]
_chemical_formula_sum '[La12 Ti9 O36]'
_cell_volume [716.7266]
_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
[
  La  La0  6  0.0000  0.0000  0.1343  1.0
  La  La1  6  0.0000  0.0000  0.2874  1.0
  Ti  Ti2  6  0.0000  0.0000  0.4244  1.0
  Ti  Ti3  3  0.0000  0.0000  0.0000  1.0
  O  O4  18  0.0009  0.5646  0.7079  1.0
  O  O5  18  0.0056  0.5753  0.8778  1.0
]