data_[La1Ti2O6]
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 [P4/mmm]
_cell_length_a [3.8396]
_cell_length_b [3.8396]
_cell_length_c [8.0540]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [LaTi2O6]
_chemical_formula_sum '[La1 Ti2 O6]'
_cell_volume [118.7381]
_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
[
  La  La0  1  0.0000  0.0000  0.5000  1.0
  Ti  Ti1  2  0.5000  0.5000  0.2272  1.0
  O  O2  4  0.0000  0.5000  0.2762  1.0
  O  O3  1  0.5000  0.5000  0.0000  1.0
  O  O4  1  0.5000  0.5000  0.5000  1.0
]