data_LiTiO2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.27
_cell_length_b   5.27
_cell_length_c   5.27
_cell_angle_alpha   32.07
_cell_angle_beta   32.07
_cell_angle_gamma   32.07
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiTiO2
_chemical_formula_sum   'Li1 Ti1 O2'
_cell_volume   36.72
_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  0.0  0.49  1.0
  O  O2  1  0.0  0.0  0.69  1.0
  O  O3  1  0.0  0.0  0.3  1.0

data_LiTiO2
_symmetry_space_group_name_H-M   C2/m
_cell_length_a   5.05
_cell_length_b   2.91
_cell_length_c   5.27
_cell_angle_alpha   90.0
_cell_angle_beta   108.6
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   12
_chemical_formula_structural   LiTiO2
_chemical_formula_sum   'Li2 Ti2 O4'
_cell_volume   73.43
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-x, -y, -z'
  3  '-x, y, -z'
  4  'x, -y, z'
  5  'x+1/2, y+1/2, z'
  6  '-x+1/2, -y+1/2, -z'
  7  '-x+1/2, y+1/2, -z'
  8  'x+1/2, -y+1/2, 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  0.0  0.0  0.0  1.0
  Ti  Ti1  2  0.0  0.0  0.5  1.0
  O  O2  4  -0.0  0.0  0.31  1.0

Li Ti O O