The material described by Zn6S5Cl2 crystallizes in the monoclinic C2 space group. There are six inequivalent Zn sites. In the first Zn site, Zn(1) is bonded to one S(3), one S(5), one Cl(1), and one Cl(2) atom to form distorted ZnS2Cl2 trigonal pyramids that share  a cornercorner with one Zn(5)S4 tetrahedra, corners with two equivalent Zn(2)SCl3 tetrahedra, and corners with two equivalent Zn(1)S2Cl2 trigonal pyramids. In the second Zn site, Zn(2) is bonded to one S(4), one Cl(2), one Cl(3), and one Cl(4) atom to form distorted ZnSCl3 tetrahedra that share  a cornercorner with one Zn(5)S4 tetrahedra,  a cornercorner with one Zn(2)SCl3 tetrahedra, corners with two equivalent Zn(1)S2Cl2 trigonal pyramids, and  an edgeedge with one Zn(2)SCl3 tetrahedra. In the third Zn site, Zn(3) is bonded in a trigonal planar geometry to one S(1), one S(3), and one S(5) atom. In the fourth Zn site, Zn(4) is bonded in a bent 150 degrees geometry to one S(2) and one S(4) atom. In the fifth Zn site, Zn(5) is bonded to one S(1), one S(2), one S(3), and one S(4) atom to form ZnS4 tetrahedra that share  a cornercorner with one Zn(2)SCl3 tetrahedra and  a cornercorner with one Zn(1)S2Cl2 trigonal pyramid. In the sixth Zn site, Zn(6) is bonded in a trigonal planar geometry to one S(1), one S(2), and one S(5) atom. There are five inequivalent S sites. In the first S site, S(1) is bonded in a trigonal planar geometry to one Zn(3), one Zn(5), and one Zn(6) atom. In the second S site, S(2) is bonded in a distorted trigonal non-coplanar geometry to one Zn(4), one Zn(5), and one Zn(6) atom. In the third S site, S(3) is bonded in a trigonal non-coplanar geometry to one Zn(1), one Zn(3), and one Zn(5) atom. In the fourth S site, S(4) is bonded in a trigonal non-coplanar geometry to one Zn(2), one Zn(4), and one Zn(5) atom. In the fifth S site, S(5) is bonded in a trigonal non-coplanar geometry to one Zn(1), one Zn(3), and one Zn(6) atom. There are four inequivalent Cl sites. In the first Cl site, Cl(1) is bonded in a water-like geometry to two equivalent Zn(1) atoms. In the second Cl site, Cl(2) is bonded in a rectangular see-saw-like geometry to two equivalent Zn(1) and two equivalent Zn(2) atoms. In the third Cl site, Cl(3) is bonded in a water-like geometry to two equivalent Zn(2) atoms. In the fourth Cl site, Cl(4) is bonded in a bent 120 degrees geometry to two equivalent Zn(2) atoms. is represented by the CIF file [CIF]
data_Zn6S5Cl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.520
_cell_length_b   7.740
_cell_length_c   10.747
_cell_angle_alpha   90.491
_cell_angle_beta   66.648
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   650.548
_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
  Zn  Zn0  1  0.815  0.998  0.998  1.0
  Zn  Zn1  1  0.264  0.977  0.049  1.0
  Zn  Zn2  1  0.813  0.502  0.002  1.0
  Zn  Zn3  1  0.312  0.523  0.951  1.0
  Zn  Zn4  1  0.485  0.758  0.322  1.0
  Zn  Zn5  1  0.196  0.172  0.369  1.0
  Zn  Zn6  1  0.565  0.328  0.631  1.0
  Zn  Zn7  1  0.808  0.742  0.678  1.0
  Zn  Zn8  1  0.800  0.992  0.349  1.0
  Zn  Zn9  1  0.751  0.497  0.370  1.0
  Zn  Zn10  1  0.121  0.003  0.630  1.0
  Zn  Zn11  1  0.149  0.508  0.651  1.0
  S  S12  1  0.229  0.754  0.510  1.0
  S  S13  1  0.277  0.248  0.531  1.0
  S  S14  1  0.808  0.252  0.469  1.0
  S  S15  1  0.739  0.746  0.490  1.0
  S  S16  1  0.633  0.005  0.221  1.0
  S  S17  1  0.103  0.975  0.269  1.0
  S  S18  1  0.617  0.500  0.222  1.0
  S  S19  1  0.839  1.000  0.778  1.0
  S  S20  1  0.372  0.525  0.731  1.0
  S  S21  1  0.854  0.495  0.779  1.0
  Cl  Cl22  1  0.989  0.250  0.000  1.0
  Cl  Cl23  1  0.067  0.750  0.000  1.0
  Cl  Cl24  1  0.464  0.750  0.000  1.0
  Cl  Cl25  1  0.406  0.250  0.000  1.0
[/CIF]
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The material described by Zn6S5Cl2 crystallizes in the monoclinic C2 space group. There are six inequivalent Zn sites. In the first Zn site, Zn(1) is bonded to one S(3), one S(5), one Cl(1), and one Cl(2) atom to form distorted ZnS2Cl2 trigonal pyramids that share  a cornercorner with one Zn(5)S4 tetrahedra, corners with two equivalent Zn(2)SCl3 tetrahedra, and corners with two equivalent Zn(1)S2Cl2 trigonal pyramids. In the second Zn site, Zn(2) is bonded to one S(4), one Cl(2), one Cl(3), and one Cl(4) atom to form distorted ZnSCl3 tetrahedra that share  a cornercorner with one Zn(5)S4 tetrahedra,  a cornercorner with one Zn(2)SCl3 tetrahedra, corners with two equivalent Zn(1)S2Cl2 trigonal pyramids, and  an edgeedge with one Zn(2)SCl3 tetrahedra. In the third Zn site, Zn(3) is bonded in a trigonal planar geometry to one S(1), one S(3), and one S(5) atom. In the fourth Zn site, Zn(4) is bonded in a bent 150 degrees geometry to one S(2) and one S(4) atom. In the fifth Zn site, Zn(5) is bonded to one S(1), one S(2), one S(3), and one S(4) atom to form ZnS4 tetrahedra that share  a cornercorner with one Zn(2)SCl3 tetrahedra and  a cornercorner with one Zn(1)S2Cl2 trigonal pyramid. In the sixth Zn site, Zn(6) is bonded in a trigonal planar geometry to one S(1), one S(2), and one S(5) atom. There are five inequivalent S sites. In the first S site, S(1) is bonded in a trigonal planar geometry to one Zn(3), one Zn(5), and one Zn(6) atom. In the second S site, S(2) is bonded in a distorted trigonal non-coplanar geometry to one Zn(4), one Zn(5), and one Zn(6) atom. In the third S site, S(3) is bonded in a trigonal non-coplanar geometry to one Zn(1), one Zn(3), and one Zn(5) atom. In the fourth S site, S(4) is bonded in a trigonal non-coplanar geometry to one Zn(2), one Zn(4), and one Zn(5) atom. In the fifth S site, S(5) is bonded in a trigonal non-coplanar geometry to one Zn(1), one Zn(3), and one Zn(6) atom. There are four inequivalent Cl sites. In the first Cl site, Cl(1) is bonded in a water-like geometry to two equivalent Zn(1) atoms. In the second Cl site, Cl(2) is bonded in a rectangular see-saw-like geometry to two equivalent Zn(1) and two equivalent Zn(2) atoms. In the third Cl site, Cl(3) is bonded in a water-like geometry to two equivalent Zn(2) atoms. In the fourth Cl site, Cl(4) is bonded in a bent 120 degrees geometry to two equivalent Zn(2) atoms. is represented by the CIF file [CIF]
data_Zn6S5Cl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.520
_cell_length_b   7.740
_cell_length_c   10.747
_cell_angle_alpha   90.491
_cell_angle_beta   66.648
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   650.548
_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
  Zn  Zn0  1  0.815  0.998  0.998  1.0
  Zn  Zn1  1  0.264  0.977  0.049  1.0
  Zn  Zn2  1  0.813  0.502  0.002  1.0
  Zn  Zn3  1  0.312  0.523  0.951  1.0
  Zn  Zn4  1  0.485  0.758  0.322  1.0
  Zn  Zn5  1  0.196  0.172  0.369  1.0
  Zn  Zn6  1  0.565  0.328  0.631  1.0
  Zn  Zn7  1  0.808  0.742  0.678  1.0
  Zn  Zn8  1  0.800  0.992  0.349  1.0
  Zn  Zn9  1  0.751  0.497  0.370  1.0
  Zn  Zn10  1  0.121  0.003  0.630  1.0
  Zn  Zn11  1  0.149  0.508  0.651  1.0
  S  S12  1  0.229  0.754  0.510  1.0
  S  S13  1  0.277  0.248  0.531  1.0
  S  S14  1  0.808  0.252  0.469  1.0
  S  S15  1  0.739  0.746  0.490  1.0
  S  S16  1  0.633  0.005  0.221  1.0
  S  S17  1  0.103  0.975  0.269  1.0
  S  S18  1  0.617  0.500  0.222  1.0
  S  S19  1  0.839  1.000  0.778  1.0
  S  S20  1  0.372  0.525  0.731  1.0
  S  S21  1  0.854  0.495  0.779  1.0
  Cl  Cl22  1  0.989  0.250  0.000  1.0
  Cl  Cl23  1  0.067  0.750  0.000  1.0
  Cl  Cl24  1  0.464  0.750  0.000  1.0
  Cl  Cl25  1  0.406  0.250  0.000  1.0
[/CIF]
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