data_TiCl3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.0
_cell_length_b   6.0
_cell_length_c   22.89
_cell_angle_alpha   90.57
_cell_angle_beta   90.57
_cell_angle_gamma   119.69
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiCl3
_chemical_formula_sum   'Ti2 Cl6'
_cell_volume   714.53
_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
  Ti  Ti6  1  0.49  0.51  0.06  1.0
  Ti  Ti7  1  0.16  0.84  0.06  1.0
  Cl  Cl0  1  0.17  0.52  0.13  1.0
  Cl  Cl1  1  0.48  0.83  1.0  1.0
  Cl  Cl2  1  0.16  0.17  0.0  1.0
  Cl  Cl3  1  0.48  0.18  0.12  1.0
  Cl  Cl4  1  0.82  0.52  0.0  1.0
  Cl  Cl5  1  0.83  0.84  0.12  1.0

Ti Ti Cl Cl Cl Cl Cl Cl 0 4 o o o 0 3 o o - 0 2 o o o 0 5 o o o 0 6 o o o 0 7 o o o 1 6 - o o 1 7 - o o 1 4 o + o 1 3 o o - 1 2 o o o 1 5 o + o 
data_TiCl3
_symmetry_space_group_name_H-M   C2/m
_cell_length_a   6.02
_cell_length_b   10.37
_cell_length_c   22.89
_cell_angle_alpha   90.0
_cell_angle_beta   91.14
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   12
_chemical_formula_structural   TiCl3
_chemical_formula_sum   'Ti4 Cl12'
_cell_volume   1429.06
_cell_formula_units_Z   4
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-x, -y, -z'
  3  '-x, y, -z'
  4  'x, -y, z'
  5  'x+1/2, y+1/2, z'
  6  '-x+1/2, -y+1/2, -z'
  7  '-x+1/2, y+1/2, -z'
  8  'x+1/2, -y+1/2, 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
  Ti  Ti0  4  0.0  0.16  0.0  1.0
  Cl  Cl1  8  0.17  0.33  0.94  1.0
  Cl  Cl2  4  0.15  0.0  0.94  1.0

Ti Ti Cl Cl Cl Cl Cl Cl