data_LiTiCl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.27
_cell_length_b   3.14
_cell_length_c   7.14
_cell_angle_alpha   90.0
_cell_angle_beta   98.55
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiTiCl2
_chemical_formula_sum   'Li1 Ti1 Cl2'
_cell_volume   72.4
_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  Li2  1  0.0  0.0  0.0  1.0
  Ti  Ti3  1  0.1  0.0  0.53  1.0
  Cl  Cl0  1  0.02  0.57  0.5  1.0
  Cl  Cl1  1  0.19  0.57  0.56  1.0

data_LiTiCl2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.14
_cell_length_b   3.27
_cell_length_c   7.14
_cell_angle_alpha   98.55
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiTiCl2
_chemical_formula_sum   'Li1 Ti1 Cl2'
_cell_volume   72.4
_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  0.9  0.47  1.0
  Cl  Cl2  1  0.43  0.81  0.44  1.0
  Cl  Cl3  1  0.43  0.98  0.5  1.0

Li Ti Cl Cl
Li Ti Cl Cl 0 3 - - - 0 3 o - - 0 3 o o - 0 0 + o o 0 0 o + o 0 2 o - - 0 2 o - o 0 2 o o - 0 2 o o o 0 1 o o - 0 1 o o o 1 2 o - o 1 3 o - o 2 3 o o o 