data_[Li2Ti8O16]
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 [12.3677]
_cell_length_b [3.8048]
_cell_length_c [6.6111]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.4781]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [LiTi4O8]
_chemical_formula_sum '[Li2 Ti8 O16]'
_cell_volume [296.7308]
_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  0.5000  0.0000  1.0
  Ti  Ti1  4  0.1015  0.0000  0.7032  1.0
  Ti  Ti2  4  0.1971  0.0000  0.2861  1.0
  O  O3  4  0.0592  0.0000  0.3714  1.0
  O  O4  4  0.1174  0.0000  0.0063  1.0
  O  O5  4  0.1391  0.5000  0.7197  1.0
  O  O6  4  0.2337  0.5000  0.3402  1.0
]