data_[Li2Ti4O8]
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 [P2_1/m]
_cell_length_a [5.1399]
_cell_length_b [5.9785]
_cell_length_c [5.3017]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.3060]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [LiTi2O4]
_chemical_formula_sum '[Li2 Ti4 O8]'
_cell_volume [162.9126]
_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  0.3051  0.7500  0.5607  1.0
  Ti  Ti1  2  0.0237  0.2500  0.9852  1.0
  Ti  Ti2  2  0.5000  0.0000  0.0000  1.0
  O  O3  4  0.1635  0.5112  0.8015  1.0
  O  O4  2  0.3366  0.7500  0.2006  1.0
  O  O5  2  0.3470  0.2500  0.2020  1.0
]