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 [Cm]
_cell_length_a [12.4811]
_cell_length_b [3.8305]
_cell_length_c [6.6331]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.9634]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [LiTi4O8]
_chemical_formula_sum '[Li2 Ti8 O16]'
_cell_volume [303.3270]
_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  0.3155  0.0000  0.9921  1.0
  Ti  Ti1  2  0.0967  0.0000  0.6986  1.0
  Ti  Ti2  2  0.1945  0.0000  0.2850  1.0
  Ti  Ti3  2  0.2984  0.5000  0.6961  1.0
  Ti  Ti4  2  0.4008  0.5000  0.3000  1.0
  O  O5  2  0.0577  0.0000  0.3627  1.0
  O  O6  2  0.1321  0.5000  0.6922  1.0
  O  O7  2  0.1481  0.0000  0.0035  1.0
  O  O8  2  0.2357  0.5000  0.3530  1.0
  O  O9  2  0.2652  0.0000  0.6714  1.0
  O  O10  2  0.3567  0.5000  0.9941  1.0
  O  O11  2  0.3621  0.0000  0.2957  1.0
  O  O12  2  0.4407  0.5000  0.6358  1.0
]