The crystal structure described by HfSOCl6 is Indium-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two HfSOCl6 clusters. Hf(1) is bonded to one O(1), one Cl(1), one Cl(2), one Cl(3), and two equivalent Cl(5) atoms to form edge-sharing HfCl5O octahedra. S(1) is bonded in a trigonal non-coplanar geometry to one O(1), one Cl(4), and one Cl(6) atom. O(1) is bonded in a bent 150 degrees geometry to one Hf(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 Hf(1) atom. In the second Cl site, Cl(2) is bonded in a single-bond geometry to one Hf(1) atom. In the third Cl site, Cl(3) is bonded in a single-bond geometry to one Hf(1) atom. In the fourth Cl site, Cl(4) is bonded in a single-bond geometry to one S(1) atom. In the fifth Cl site, Cl(5) is bonded in a water-like geometry to two equivalent Hf(1) atoms. In the sixth Cl site, Cl(6) is bonded in a single-bond geometry to one S(1) atom. is represented by the CIF card [CIF]
data_HfSCl6O
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   22.253
_cell_length_b   7.016
_cell_length_c   7.610
_cell_angle_alpha   64.992
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   1076.774
_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
  Hf  Hf0  1  0.074  0.498  0.651  1.0
  Hf  Hf1  1  0.574  0.502  0.849  1.0
  Hf  Hf2  1  0.426  0.498  0.151  1.0
  Hf  Hf3  1  0.926  0.502  0.349  1.0
  S  S4  1  0.360  0.872  0.680  1.0
  S  S5  1  0.640  0.128  0.320  1.0
  S  S6  1  0.140  0.872  0.180  1.0
  S  S7  1  0.860  0.128  0.820  1.0
  Cl  Cl8  1  0.665  0.682  0.831  1.0
  Cl  Cl9  1  0.034  0.262  0.947  1.0
  Cl  Cl10  1  0.466  0.262  0.447  1.0
  Cl  Cl11  1  0.966  0.738  0.053  1.0
  Cl  Cl12  1  0.391  0.753  0.251  1.0
  Cl  Cl13  1  0.335  0.318  0.169  1.0
  Cl  Cl14  1  0.674  0.905  0.238  1.0
  Cl  Cl15  1  0.165  0.318  0.669  1.0
  Cl  Cl16  1  0.474  0.303  0.962  1.0
  Cl  Cl17  1  0.534  0.738  0.553  1.0
  Cl  Cl18  1  0.326  0.095  0.762  1.0
  Cl  Cl19  1  0.974  0.697  0.538  1.0
  Cl  Cl20  1  0.526  0.697  0.038  1.0
  Cl  Cl21  1  0.174  0.095  0.262  1.0
  Cl  Cl22  1  0.826  0.905  0.738  1.0
  Cl  Cl23  1  0.218  0.713  0.181  1.0
  Cl  Cl24  1  0.026  0.303  0.462  1.0
  Cl  Cl25  1  0.835  0.682  0.331  1.0
  Cl  Cl26  1  0.891  0.247  0.249  1.0
  Cl  Cl27  1  0.109  0.753  0.751  1.0
  Cl  Cl28  1  0.782  0.287  0.819  1.0
  Cl  Cl29  1  0.609  0.247  0.749  1.0
  Cl  Cl30  1  0.282  0.713  0.681  1.0
  Cl  Cl31  1  0.718  0.287  0.319  1.0
  O  O32  1  0.103  0.727  0.343  1.0
  O  O33  1  0.897  0.273  0.657  1.0
  O  O34  1  0.603  0.273  0.157  1.0
  O  O35  1  0.397  0.727  0.843  1.0
[/CIF]
.
The crystal structure described by HfSOCl6 is Indium-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two HfSOCl6 clusters. Hf(1) is bonded to one O(1), one Cl(1), one Cl(2), one Cl(3), and two equivalent Cl(5) atoms to form edge-sharing HfCl5O octahedra. S(1) is bonded in a trigonal non-coplanar geometry to one O(1), one Cl(4), and one Cl(6) atom. O(1) is bonded in a bent 150 degrees geometry to one Hf(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 Hf(1) atom. In the second Cl site, Cl(2) is bonded in a single-bond geometry to one Hf(1) atom. In the third Cl site, Cl(3) is bonded in a single-bond geometry to one Hf(1) atom. In the fourth Cl site, Cl(4) is bonded in a single-bond geometry to one S(1) atom. In the fifth Cl site, Cl(5) is bonded in a water-like geometry to two equivalent Hf(1) atoms. In the sixth Cl site, Cl(6) is bonded in a single-bond geometry to one S(1) atom. is represented by the CIF card [CIF]
data_HfSCl6O
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   22.253
_cell_length_b   7.016
_cell_length_c   7.610
_cell_angle_alpha   64.992
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   1076.774
_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
  Hf  Hf0  1  0.074  0.498  0.651  1.0
  Hf  Hf1  1  0.574  0.502  0.849  1.0
  Hf  Hf2  1  0.426  0.498  0.151  1.0
  Hf  Hf3  1  0.926  0.502  0.349  1.0
  S  S4  1  0.360  0.872  0.680  1.0
  S  S5  1  0.640  0.128  0.320  1.0
  S  S6  1  0.140  0.872  0.180  1.0
  S  S7  1  0.860  0.128  0.820  1.0
  Cl  Cl8  1  0.665  0.682  0.831  1.0
  Cl  Cl9  1  0.034  0.262  0.947  1.0
  Cl  Cl10  1  0.466  0.262  0.447  1.0
  Cl  Cl11  1  0.966  0.738  0.053  1.0
  Cl  Cl12  1  0.391  0.753  0.251  1.0
  Cl  Cl13  1  0.335  0.318  0.169  1.0
  Cl  Cl14  1  0.674  0.905  0.238  1.0
  Cl  Cl15  1  0.165  0.318  0.669  1.0
  Cl  Cl16  1  0.474  0.303  0.962  1.0
  Cl  Cl17  1  0.534  0.738  0.553  1.0
  Cl  Cl18  1  0.326  0.095  0.762  1.0
  Cl  Cl19  1  0.974  0.697  0.538  1.0
  Cl  Cl20  1  0.526  0.697  0.038  1.0
  Cl  Cl21  1  0.174  0.095  0.262  1.0
  Cl  Cl22  1  0.826  0.905  0.738  1.0
  Cl  Cl23  1  0.218  0.713  0.181  1.0
  Cl  Cl24  1  0.026  0.303  0.462  1.0
  Cl  Cl25  1  0.835  0.682  0.331  1.0
  Cl  Cl26  1  0.891  0.247  0.249  1.0
  Cl  Cl27  1  0.109  0.753  0.751  1.0
  Cl  Cl28  1  0.782  0.287  0.819  1.0
  Cl  Cl29  1  0.609  0.247  0.749  1.0
  Cl  Cl30  1  0.282  0.713  0.681  1.0
  Cl  Cl31  1  0.718  0.287  0.319  1.0
  O  O32  1  0.103  0.727  0.343  1.0
  O  O33  1  0.897  0.273  0.657  1.0
  O  O34  1  0.603  0.273  0.157  1.0
  O  O35  1  0.397  0.727  0.843  1.0
[/CIF]
.