The compound described by ZrSOCl6 is Indium-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two ZrSOCl6 clusters. Zr(1) is bonded to one O(1), one Cl(2), one Cl(3), one Cl(5), and two equivalent Cl(4) atoms to form edge-sharing ZrCl5O octahedra. S(1) is bonded in a trigonal non-coplanar geometry to one O(1), one Cl(1), and one Cl(6) atom. O(1) is bonded in a bent 150 degrees geometry to one Zr(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 S(1) atom. In the second Cl site, Cl(2) is bonded in a single-bond geometry to one Zr(1) atom. In the third Cl site, Cl(3) is bonded in a single-bond geometry to one Zr(1) atom. In the fourth Cl site, Cl(4) is bonded in a water-like geometry to two equivalent Zr(1) atoms. In the fifth Cl site, Cl(5) is bonded in a single-bond geometry to one Zr(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 CIF file [CIF]
data_ZrSCl6O
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   23.992
_cell_length_b   7.208
_cell_length_c   7.568
_cell_angle_alpha   66.336
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   1198.768
_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
  Zr  Zr0  1  0.930  0.992  0.153  1.0
  Zr  Zr1  1  0.070  0.008  0.847  1.0
  Zr  Zr2  1  0.430  0.508  0.847  1.0
  Zr  Zr3  1  0.570  0.492  0.153  1.0
  S  S4  1  0.371  0.127  0.321  1.0
  S  S5  1  0.129  0.627  0.321  1.0
  S  S6  1  0.629  0.873  0.679  1.0
  S  S7  1  0.871  0.373  0.679  1.0
  Cl  Cl8  1  0.295  0.256  0.336  1.0
  Cl  Cl9  1  0.967  0.763  0.448  1.0
  Cl  Cl10  1  0.102  0.753  0.746  1.0
  Cl  Cl11  1  0.977  0.808  0.957  1.0
  Cl  Cl12  1  0.533  0.263  0.448  1.0
  Cl  Cl13  1  0.477  0.692  0.043  1.0
  Cl  Cl14  1  0.844  0.820  0.158  1.0
  Cl  Cl15  1  0.602  0.747  0.254  1.0
  Cl  Cl16  1  0.705  0.744  0.664  1.0
  Cl  Cl17  1  0.844  0.585  0.780  1.0
  Cl  Cl18  1  0.156  0.415  0.220  1.0
  Cl  Cl19  1  0.156  0.180  0.842  1.0
  Cl  Cl20  1  0.523  0.308  0.957  1.0
  Cl  Cl21  1  0.656  0.085  0.780  1.0
  Cl  Cl22  1  0.033  0.237  0.552  1.0
  Cl  Cl23  1  0.023  0.192  0.043  1.0
  Cl  Cl24  1  0.467  0.737  0.552  1.0
  Cl  Cl25  1  0.398  0.253  0.746  1.0
  Cl  Cl26  1  0.898  0.247  0.254  1.0
  Cl  Cl27  1  0.344  0.680  0.842  1.0
  Cl  Cl28  1  0.656  0.320  0.158  1.0
  Cl  Cl29  1  0.344  0.915  0.220  1.0
  Cl  Cl30  1  0.795  0.244  0.664  1.0
  Cl  Cl31  1  0.205  0.756  0.336  1.0
  O  O32  1  0.903  0.219  0.835  1.0
  O  O33  1  0.597  0.719  0.835  1.0
  O  O34  1  0.097  0.781  0.165  1.0
  O  O35  1  0.403  0.281  0.165  1.0
[/CIF]
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The compound described by ZrSOCl6 is Indium-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two ZrSOCl6 clusters. Zr(1) is bonded to one O(1), one Cl(2), one Cl(3), one Cl(5), and two equivalent Cl(4) atoms to form edge-sharing ZrCl5O octahedra. S(1) is bonded in a trigonal non-coplanar geometry to one O(1), one Cl(1), and one Cl(6) atom. O(1) is bonded in a bent 150 degrees geometry to one Zr(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 S(1) atom. In the second Cl site, Cl(2) is bonded in a single-bond geometry to one Zr(1) atom. In the third Cl site, Cl(3) is bonded in a single-bond geometry to one Zr(1) atom. In the fourth Cl site, Cl(4) is bonded in a water-like geometry to two equivalent Zr(1) atoms. In the fifth Cl site, Cl(5) is bonded in a single-bond geometry to one Zr(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 CIF file [CIF]
data_ZrSCl6O
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   23.992
_cell_length_b   7.208
_cell_length_c   7.568
_cell_angle_alpha   66.336
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   1198.768
_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
  Zr  Zr0  1  0.930  0.992  0.153  1.0
  Zr  Zr1  1  0.070  0.008  0.847  1.0
  Zr  Zr2  1  0.430  0.508  0.847  1.0
  Zr  Zr3  1  0.570  0.492  0.153  1.0
  S  S4  1  0.371  0.127  0.321  1.0
  S  S5  1  0.129  0.627  0.321  1.0
  S  S6  1  0.629  0.873  0.679  1.0
  S  S7  1  0.871  0.373  0.679  1.0
  Cl  Cl8  1  0.295  0.256  0.336  1.0
  Cl  Cl9  1  0.967  0.763  0.448  1.0
  Cl  Cl10  1  0.102  0.753  0.746  1.0
  Cl  Cl11  1  0.977  0.808  0.957  1.0
  Cl  Cl12  1  0.533  0.263  0.448  1.0
  Cl  Cl13  1  0.477  0.692  0.043  1.0
  Cl  Cl14  1  0.844  0.820  0.158  1.0
  Cl  Cl15  1  0.602  0.747  0.254  1.0
  Cl  Cl16  1  0.705  0.744  0.664  1.0
  Cl  Cl17  1  0.844  0.585  0.780  1.0
  Cl  Cl18  1  0.156  0.415  0.220  1.0
  Cl  Cl19  1  0.156  0.180  0.842  1.0
  Cl  Cl20  1  0.523  0.308  0.957  1.0
  Cl  Cl21  1  0.656  0.085  0.780  1.0
  Cl  Cl22  1  0.033  0.237  0.552  1.0
  Cl  Cl23  1  0.023  0.192  0.043  1.0
  Cl  Cl24  1  0.467  0.737  0.552  1.0
  Cl  Cl25  1  0.398  0.253  0.746  1.0
  Cl  Cl26  1  0.898  0.247  0.254  1.0
  Cl  Cl27  1  0.344  0.680  0.842  1.0
  Cl  Cl28  1  0.656  0.320  0.158  1.0
  Cl  Cl29  1  0.344  0.915  0.220  1.0
  Cl  Cl30  1  0.795  0.244  0.664  1.0
  Cl  Cl31  1  0.205  0.756  0.336  1.0
  O  O32  1  0.903  0.219  0.835  1.0
  O  O33  1  0.597  0.719  0.835  1.0
  O  O34  1  0.097  0.781  0.165  1.0
  O  O35  1  0.403  0.281  0.165  1.0
[/CIF]
.