The structure described by TiSOCl6 is Indium-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two TiSOCl6 clusters. Ti(1) is bonded to one O(1), one Cl(1), one Cl(3), one Cl(5), and two equivalent Cl(4) atoms to form edge-sharing TiCl5O octahedra. S(1) is bonded in a trigonal non-coplanar geometry to one O(1), one Cl(2), and one Cl(6) atom. O(1) is bonded in a bent 150 degrees geometry to one Ti(1) and one S(1) atom. There are six inequivalent Cl sites. In the first Cl site, Cl(1) is bonded in a single-bond geometry to one Ti(1) atom. In the second Cl site, Cl(2) is bonded in a single-bond geometry to one S(1) atom. In the third Cl site, Cl(3) is bonded in a single-bond geometry to one Ti(1) atom. In the fourth Cl site, Cl(4) is bonded in a water-like geometry to two equivalent Ti(1) atoms. In the fifth Cl site, Cl(5) is bonded in a single-bond geometry to one Ti(1) atom. In the sixth Cl site, Cl(6) is bonded in a single-bond geometry to one S(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_TiSCl6O
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.639
_cell_length_b   7.916
_cell_length_c   12.971
_cell_angle_alpha   75.574
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   1057.916
_cell_formula_units_Z   4
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  Ti0  1  0.643  0.649  0.450  1.0
  Ti  Ti1  1  0.357  0.351  0.550  1.0
  Ti  Ti2  1  0.857  0.649  0.950  1.0
  Ti  Ti3  1  0.143  0.351  0.050  1.0
  S  S4  1  0.922  0.102  0.251  1.0
  S  S5  1  0.422  0.898  0.249  1.0
  S  S6  1  0.578  0.102  0.751  1.0
  S  S7  1  0.078  0.898  0.749  1.0
  Cl  Cl8  1  0.262  0.317  0.707  1.0
  Cl  Cl9  1  0.238  0.317  0.207  1.0
  Cl  Cl10  1  0.762  0.683  0.793  1.0
  Cl  Cl11  1  0.550  0.089  0.175  1.0
  Cl  Cl12  1  0.715  0.483  0.051  1.0
  Cl  Cl13  1  0.477  0.600  0.587  1.0
  Cl  Cl14  1  0.950  0.089  0.675  1.0
  Cl  Cl15  1  0.738  0.683  0.293  1.0
  Cl  Cl16  1  0.285  0.517  0.949  1.0
  Cl  Cl17  1  0.215  0.517  0.449  1.0
  Cl  Cl18  1  0.812  0.902  0.986  1.0
  Cl  Cl19  1  0.067  0.736  0.646  1.0
  Cl  Cl20  1  0.785  0.483  0.551  1.0
  Cl  Cl21  1  0.523  0.400  0.413  1.0
  Cl  Cl22  1  0.050  0.911  0.325  1.0
  Cl  Cl23  1  0.567  0.264  0.854  1.0
  Cl  Cl24  1  0.023  0.600  0.087  1.0
  Cl  Cl25  1  0.688  0.902  0.486  1.0
  Cl  Cl26  1  0.450  0.911  0.825  1.0
  Cl  Cl27  1  0.977  0.400  0.913  1.0
  Cl  Cl28  1  0.188  0.098  0.014  1.0
  Cl  Cl29  1  0.933  0.264  0.354  1.0
  Cl  Cl30  1  0.433  0.736  0.146  1.0
  Cl  Cl31  1  0.312  0.098  0.514  1.0
  O  O32  1  0.524  0.196  0.649  1.0
  O  O33  1  0.476  0.804  0.351  1.0
  O  O34  1  0.976  0.196  0.149  1.0
  O  O35  1  0.024  0.804  0.851  1.0
[/CIF]
.
The structure described by TiSOCl6 is Indium-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two TiSOCl6 clusters. Ti(1) is bonded to one O(1), one Cl(1), one Cl(3), one Cl(5), and two equivalent Cl(4) atoms to form edge-sharing TiCl5O octahedra. S(1) is bonded in a trigonal non-coplanar geometry to one O(1), one Cl(2), and one Cl(6) atom. O(1) is bonded in a bent 150 degrees geometry to one Ti(1) and one S(1) atom. There are six inequivalent Cl sites. In the first Cl site, Cl(1) is bonded in a single-bond geometry to one Ti(1) atom. In the second Cl site, Cl(2) is bonded in a single-bond geometry to one S(1) atom. In the third Cl site, Cl(3) is bonded in a single-bond geometry to one Ti(1) atom. In the fourth Cl site, Cl(4) is bonded in a water-like geometry to two equivalent Ti(1) atoms. In the fifth Cl site, Cl(5) is bonded in a single-bond geometry to one Ti(1) atom. In the sixth Cl site, Cl(6) is bonded in a single-bond geometry to one S(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_TiSCl6O
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.639
_cell_length_b   7.916
_cell_length_c   12.971
_cell_angle_alpha   75.574
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   1057.916
_cell_formula_units_Z   4
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  Ti0  1  0.643  0.649  0.450  1.0
  Ti  Ti1  1  0.357  0.351  0.550  1.0
  Ti  Ti2  1  0.857  0.649  0.950  1.0
  Ti  Ti3  1  0.143  0.351  0.050  1.0
  S  S4  1  0.922  0.102  0.251  1.0
  S  S5  1  0.422  0.898  0.249  1.0
  S  S6  1  0.578  0.102  0.751  1.0
  S  S7  1  0.078  0.898  0.749  1.0
  Cl  Cl8  1  0.262  0.317  0.707  1.0
  Cl  Cl9  1  0.238  0.317  0.207  1.0
  Cl  Cl10  1  0.762  0.683  0.793  1.0
  Cl  Cl11  1  0.550  0.089  0.175  1.0
  Cl  Cl12  1  0.715  0.483  0.051  1.0
  Cl  Cl13  1  0.477  0.600  0.587  1.0
  Cl  Cl14  1  0.950  0.089  0.675  1.0
  Cl  Cl15  1  0.738  0.683  0.293  1.0
  Cl  Cl16  1  0.285  0.517  0.949  1.0
  Cl  Cl17  1  0.215  0.517  0.449  1.0
  Cl  Cl18  1  0.812  0.902  0.986  1.0
  Cl  Cl19  1  0.067  0.736  0.646  1.0
  Cl  Cl20  1  0.785  0.483  0.551  1.0
  Cl  Cl21  1  0.523  0.400  0.413  1.0
  Cl  Cl22  1  0.050  0.911  0.325  1.0
  Cl  Cl23  1  0.567  0.264  0.854  1.0
  Cl  Cl24  1  0.023  0.600  0.087  1.0
  Cl  Cl25  1  0.688  0.902  0.486  1.0
  Cl  Cl26  1  0.450  0.911  0.825  1.0
  Cl  Cl27  1  0.977  0.400  0.913  1.0
  Cl  Cl28  1  0.188  0.098  0.014  1.0
  Cl  Cl29  1  0.933  0.264  0.354  1.0
  Cl  Cl30  1  0.433  0.736  0.146  1.0
  Cl  Cl31  1  0.312  0.098  0.514  1.0
  O  O32  1  0.524  0.196  0.649  1.0
  O  O33  1  0.476  0.804  0.351  1.0
  O  O34  1  0.976  0.196  0.149  1.0
  O  O35  1  0.024  0.804  0.851  1.0
[/CIF]
.