data_TiCl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.99
_cell_length_b   8.99
_cell_length_c   8.99
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiCl2
_chemical_formula_sum   'Ti8 Cl16'
_cell_volume   513.22
_cell_formula_units_Z   8
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  Ti16  1  0.95  0.95  0.76  1.0
  Ti  Ti17  1  0.76  0.76  0.76  1.0
  Ti  Ti18  1  0.95  0.76  0.95  1.0
  Ti  Ti19  1  0.76  0.95  0.95  1.0
  Ti  Ti20  1  0.94  0.94  0.13  1.0
  Ti  Ti21  1  0.13  0.13  0.13  1.0
  Ti  Ti22  1  0.94  0.13  0.94  1.0
  Ti  Ti23  1  0.13  0.94  0.94  1.0
  Cl  Cl0  1  0.59  0.77  0.77  1.0
  Cl  Cl1  1  0.77  0.59  0.77  1.0
  Cl  Cl2  1  0.59  0.59  0.59  1.0
  Cl  Cl3  1  0.77  0.77  0.59  1.0
  Cl  Cl4  1  0.53  0.53  0.04  1.0
  Cl  Cl5  1  0.02  0.53  0.53  1.0
  Cl  Cl6  1  0.53  0.02  0.53  1.0
  Cl  Cl7  1  0.53  0.04  0.53  1.0
  Cl  Cl8  1  0.04  0.53  0.53  1.0
  Cl  Cl9  1  0.53  0.53  0.02  1.0
  Cl  Cl10  1  0.35  0.35  0.84  1.0
  Cl  Cl11  1  0.87  0.35  0.35  1.0
  Cl  Cl12  1  0.35  0.87  0.35  1.0
  Cl  Cl13  1  0.35  0.84  0.35  1.0
  Cl  Cl14  1  0.84  0.35  0.35  1.0
  Cl  Cl15  1  0.35  0.35  0.87  1.0

data_TiCl2
_symmetry_space_group_name_H-M   R3m
_cell_length_a   8.99
_cell_length_b   8.99
_cell_length_c   22.01
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   TiCl2
_chemical_formula_sum   'Ti24 Cl48'
_cell_volume   1539.66
_cell_formula_units_Z   24
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x-y, z'
  3  '-x+y, -x, z'
  4  '-y, -x, z'
  5  '-x+y, y, z'
  6  'x, x-y, z'
  7  'x+1/3, y+2/3, z+2/3'
  8  '-y+1/3, x-y+2/3, z+2/3'
  9  '-x+y+1/3, -x+2/3, z+2/3'
  10  '-y+1/3, -x+2/3, z+2/3'
  11  '-x+y+1/3, y+2/3, z+2/3'
  12  'x+1/3, x-y+2/3, z+2/3'
  13  'x+2/3, y+1/3, z+1/3'
  14  '-y+2/3, x-y+1/3, z+1/3'
  15  '-x+y+2/3, -x+1/3, z+1/3'
  16  '-y+2/3, -x+1/3, z+1/3'
  17  '-x+y+2/3, y+1/3, z+1/3'
  18  'x+2/3, x-y+1/3, z+1/3'
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  9  0.06  0.13  1.0  1.0
  Ti  Ti1  9  0.13  0.06  0.11  1.0
  Ti  Ti2  3  0.0  0.0  0.24  1.0
  Ti  Ti3  3  0.0  0.0  0.87  1.0
  Cl  Cl4  9  0.01  0.5  0.15  1.0
  Cl  Cl5  9  0.01  0.5  0.97  1.0
  Cl  Cl6  9  0.12  0.06  0.29  1.0
  Cl  Cl7  9  0.17  0.34  0.47  1.0
  Cl  Cl8  9  0.17  0.34  0.3  1.0
  Cl  Cl9  3  0.0  0.0  0.41  1.0

Ti Ti Ti Ti Ti Ti Ti Ti Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl