data_LiTi3O4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.16
_cell_length_b   5.16
_cell_length_c   2.96
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   107.85
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiTi3O4
_chemical_formula_sum   'Li1 Ti3 O4'
_cell_volume   75.09
_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  0.0  0.0  0.0  1.0
  Ti  Ti1  1  0.04  0.0  0.0  1.0
  Ti  Ti2  1  0.52  0.08  0.48  1.0
  Ti  Ti3  1  0.52  0.92  0.48  1.0
  O  O4  1  0.49  0.0  0.48  1.0
  O  O5  1  0.04  0.82  0.0  1.0
  O  O6  1  0.59  0.0  0.48  1.0
  O  O7  1  0.04  0.18  0.0  1.0

data_LiTi3O4
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.96
_cell_length_b   5.16
_cell_length_c   5.16
_cell_angle_alpha   107.85
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiTi3O4
_chemical_formula_sum   'Li1 Ti3 O4'
_cell_volume   75.09
_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  0.0  0.0  0.0  1.0
  Ti  Ti1  1  0.0  0.04  0.0  1.0
  Ti  Ti2  1  0.48  0.52  0.08  1.0
  Ti  Ti3  1  0.48  0.52  0.92  1.0
  O  O4  1  0.0  0.04  0.18  1.0
  O  O5  1  0.0  0.04  0.82  1.0
  O  O6  1  0.48  0.49  0.0  1.0
  O  O7  1  0.48  0.59  0.0  1.0

Li Ti Ti Ti O O O O