data_LiTi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.07
_cell_length_b   5.07
_cell_length_c   5.07
_cell_angle_alpha   132.02
_cell_angle_beta   132.02
_cell_angle_gamma   70.2
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiTi
_chemical_formula_sum   'Li2 Ti2'
_cell_volume   70.49
_cell_formula_units_Z   2
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  0.06  0.07  1.0
  Li  Li1  1  0.0  0.0  0.0  1.0
  Ti  Ti2  1  0.06  0.0  0.07  1.0
  Ti  Ti3  1  0.0  0.0  0.15  1.0

data_LiTi
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.12
_cell_length_b   4.12
_cell_length_c   5.07
_cell_angle_alpha   113.99
_cell_angle_beta   113.99
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiTi
_chemical_formula_sum   'Li2 Ti2'
_cell_volume   70.49
_cell_formula_units_Z   2
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  0.01  0.07  0.01  1.0
  Ti  Ti2  1  0.07  0.01  0.01  1.0
  Ti  Ti3  1  0.15  0.15  0.15  1.0

Li Li Ti Ti
Li Li Ti Ti 0 1 o o o 0 3 o o o 1 2 o o o 2 3 o o o 