data_[Li1Ti8O16]
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 [P-1]
_cell_length_a [5.2736]
_cell_length_b [5.5428]
_cell_length_c [9.2875]
_cell_angle_alpha [90.4156]
_cell_angle_beta [91.3296]
_cell_angle_gamma [90.0689]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [LiTi8O16]
_chemical_formula_sum '[Li1 Ti8 O16]'
_cell_volume [271.3953]
_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
[
  Li  Li0  1  0.5000  0.5000  0.5000  1
  Ti  Ti1  2  0.1036  0.3914  0.6389  1
  Ti  Ti2  2  0.1384  0.8930  0.8783  1
  Ti  Ti3  2  0.3683  0.9164  0.3666  1
  Ti  Ti4  2  0.3719  0.3993  0.1294  1
  O  O5  2  0.0385  0.8939  0.2696  1
  O  O6  2  0.0443  0.3918  0.2288  1
  O  O7  2  0.1798  0.6534  0.4919  1
  O  O8  2  0.1803  0.1506  0.0108  1
  O  O9  2  0.3217  0.6526  0.9923  1
  O  O10  2  0.3286  0.1617  0.5043  1
  O  O11  2  0.4561  0.8957  0.7711  1
  O  O12  2  0.4613  0.4022  0.7219  1
]