data_[Li3Ti4O8]
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 [Pm]
_cell_length_a [5.1127]
_cell_length_b [2.9278]
_cell_length_c [9.8385]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.6490]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [Li3Ti4O8]
_chemical_formula_sum '[Li3 Ti4 O8]'
_cell_volume [147.2111]
_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  0.0693  0.5000  0.5590  1.0
  Li  Li1  1  0.4230  0.5000  0.0971  1.0
  Li  Li2  1  0.5844  0.0000  0.9051  1.0
  Ti  Ti3  1  0.0682  0.5000  0.8645  1.0
  Ti  Ti4  1  0.4455  0.5000  0.3662  1.0
  Ti  Ti5  1  0.5593  0.0000  0.6312  1.0
  Ti  Ti6  1  0.9299  0.0000  0.1439  1.0
  O  O7  1  0.1416  0.5000  0.2308  1.0
  O  O8  1  0.2345  0.0000  0.9864  1.0
  O  O9  1  0.2737  0.0000  0.4824  1.0
  O  O10  1  0.3645  0.5000  0.7373  1.0
  O  O11  1  0.6154  0.0000  0.2503  1.0
  O  O12  1  0.7142  0.5000  0.5178  1.0
  O  O13  1  0.7743  0.5000  0.0116  1.0
  O  O14  1  0.8626  0.0000  0.7652  1.0
]