data_[Li2Ti4O12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Li  0.9800  1.4500  0.9000
  Ti  1.5400  1.4000  0.8517
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [5.3177]
_cell_length_b [8.7189]
_cell_length_c [4.9927]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.2376]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [LiTi2O6]
_chemical_formula_sum '[Li2 Ti4 O12]'
_cell_volume [212.7010]
_cell_formula_units_Z [2]
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
[
  Li  Li0  2  0.0000  0.0000  0.5000  1
  Ti  Ti1  4  0.0000  0.2017  0.0000  1
  O  O2  8  0.2155  0.1713  0.7661  1
  O  O3  4  0.1881  0.0000  0.1871  1
]