data_LiTi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.46
_cell_length_b   6.46
_cell_length_c   4.06
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiTi2
_chemical_formula_sum   'Li3 Ti6'
_cell_volume   146.78
_cell_formula_units_Z   3
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  0.73  0.03  1.0
  Li  Li1  1  0.23  0.86  0.03  1.0
  Li  Li2  1  0.0  0.0  0.0  1.0
  Ti  Ti3  1  0.59  0.0  0.03  1.0
  Ti  Ti4  1  0.2  0.38  0.03  1.0
  Ti  Ti5  1  0.43  0.21  0.03  1.0
  Ti  Ti6  1  0.75  0.0  0.0  1.0
  Ti  Ti7  1  0.13  0.25  0.0  1.0
  Ti  Ti8  1  0.36  0.35  0.0  1.0

data_LiTi2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.06
_cell_length_b   6.46
_cell_length_c   6.46
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiTi2
_chemical_formula_sum   'Li3 Ti6'
_cell_volume   146.78
_cell_formula_units_Z   3
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
  Li  Li1  1  0.03  0.0  0.73  1.0
  Li  Li2  1  0.03  0.23  0.86  1.0
  Ti  Ti3  1  -0.0  0.36  0.35  1.0
  Ti  Ti4  1  -0.0  0.13  0.25  1.0
  Ti  Ti5  1  -0.0  0.75  0.0  1.0
  Ti  Ti6  1  0.03  0.2  0.38  1.0
  Ti  Ti7  1  0.03  0.43  0.21  1.0
  Ti  Ti8  1  0.03  0.59  0.0  1.0

Li Li Li Ti Ti Ti Ti Ti Ti