data_LiTi3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.42
_cell_length_b   5.42
_cell_length_c   5.42
_cell_angle_alpha   147.43
_cell_angle_beta   129.83
_cell_angle_gamma   61.1
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiTi3
_chemical_formula_sum   'Li1 Ti3'
_cell_volume   65.29
_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  0.3  0.51  1.0
  Ti  Ti2  1  0.0  0.0  0.67  1.0
  Ti  Ti3  1  0.52  0.0  0.16  1.0

data_LiTi3
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.04
_cell_length_b   4.6
_cell_length_c   5.42
_cell_angle_alpha   115.08
_cell_angle_beta   106.28
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiTi3
_chemical_formula_sum   'Li1 Ti3'
_cell_volume   65.29
_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  0.16  0.64  1.0
  Ti  Ti2  1  0.0  0.67  0.67  1.0
  Ti  Ti3  1  0.7  0.21  0.21  1.0

Li Ti Ti Ti