data_LiTiCl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.42
_cell_length_b   6.42
_cell_length_c   3.29
_cell_angle_alpha   91.79
_cell_angle_beta   91.79
_cell_angle_gamma   30.44
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiTiCl2
_chemical_formula_sum   'Li1 Ti1 Cl2'
_cell_volume   68.59
_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  0.98  0.0  0.99  1.0
  Ti  Ti3  1  0.55  0.0  0.44  1.0
  Cl  Cl0  1  0.42  0.0  0.37  1.0
  Cl  Cl1  1  0.47  0.0  0.12  1.0

data_LiTiCl2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.29
_cell_length_b   3.37
_cell_length_c   6.42
_cell_angle_alpha   105.22
_cell_angle_beta   91.79
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiTiCl2
_chemical_formula_sum   'Li1 Ti1 Cl2'
_cell_volume   68.59
_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  0.01  0.0  0.02  1.0
  Ti  Ti1  1  0.56  0.0  0.45  1.0
  Cl  Cl2  1  0.63  0.0  0.58  1.0
  Cl  Cl3  1  0.88  0.0  0.53  1.0

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