The crystal structure described by Hg3S2ICl crystallizes in the monoclinic C2/m space group. There are five inequivalent Hg sites. In the first Hg site, Hg(1) is bonded in a distorted rectangular see-saw-like geometry to two equivalent S(2) and two equivalent Cl(2) atoms. In the second Hg site, Hg(2) is bonded in a distorted T-shaped geometry to two equivalent S(2) and one I(2) atom. In the third Hg site, Hg(3) is bonded in a distorted square co-planar geometry to two equivalent S(1) and two equivalent I(2) atoms. In the fourth Hg site, Hg(4) is bonded to two equivalent S(1) and two equivalent I(1) atoms to form distorted edge-sharing HgS2I2 trigonal pyramids. In the fifth Hg site, Hg(5) is bonded in a 3-coordinate geometry to one S(1), one S(2), one I(1), and one Cl(1) atom. There are two inequivalent S sites. In the first S site, S(1) is bonded in a distorted trigonal non-coplanar geometry to one Hg(3), one Hg(4), and one Hg(5) atom. In the second S site, S(2) is bonded in a distorted trigonal non-coplanar geometry to one Hg(1), one Hg(2), and one Hg(5) atom. There are two inequivalent I sites. In the first I site, I(1) is bonded in a 4-coordinate geometry to two equivalent Hg(4) and two equivalent Hg(5) atoms. In the second I site, I(2) is bonded in a distorted trigonal non-coplanar geometry to one Hg(2) and two equivalent Hg(3) atoms. There are two inequivalent Cl sites. In the first Cl site, Cl(1) is bonded in a water-like geometry to two equivalent Hg(5) atoms. In the second Cl site, Cl(2) is bonded in an L-shaped geometry to two equivalent Hg(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Hg3S2ICl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.547
_cell_length_b   10.547
_cell_length_c   13.377
_cell_angle_alpha   52.676
_cell_angle_beta   52.676
_cell_angle_gamma   53.717
_symmetry_Int_Tables_number   1
_cell_volume   879.868
_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
  Hg  Hg0  1  0.714  0.286  0.500  1.0
  Hg  Hg1  1  0.286  0.714  0.500  1.0
  Hg  Hg2  1  0.889  0.889  0.753  1.0
  Hg  Hg3  1  0.111  0.111  0.247  1.0
  Hg  Hg4  1  0.000  0.500  0.500  1.0
  Hg  Hg5  1  0.500  0.000  0.500  1.0
  Hg  Hg6  1  0.596  0.596  0.788  1.0
  Hg  Hg7  1  0.404  0.404  0.212  1.0
  Hg  Hg8  1  0.448  0.013  0.795  1.0
  Hg  Hg9  1  0.987  0.552  0.205  1.0
  Hg  Hg10  1  0.552  0.987  0.205  1.0
  Hg  Hg11  1  0.013  0.448  0.795  1.0
  S  S12  1  0.369  0.880  0.748  1.0
  S  S13  1  0.120  0.631  0.252  1.0
  S  S14  1  0.631  0.120  0.252  1.0
  S  S15  1  0.880  0.369  0.748  1.0
  S  S16  1  0.625  0.138  0.749  1.0
  S  S17  1  0.862  0.375  0.251  1.0
  S  S18  1  0.375  0.862  0.251  1.0
  S  S19  1  0.138  0.625  0.749  1.0
  I  I20  1  0.373  0.373  0.000  1.0
  I  I21  1  0.627  0.627  1.000  1.0
  I  I22  1  0.123  0.123  0.506  1.0
  I  I23  1  0.877  0.877  0.494  1.0
  Cl  Cl24  1  0.146  0.146  0.977  1.0
  Cl  Cl25  1  0.854  0.854  0.023  1.0
  Cl  Cl26  1  0.628  0.628  0.478  1.0
  Cl  Cl27  1  0.372  0.372  0.522  1.0
[/CIF]
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The crystal structure described by Hg3S2ICl crystallizes in the monoclinic C2/m space group. There are five inequivalent Hg sites. In the first Hg site, Hg(1) is bonded in a distorted rectangular see-saw-like geometry to two equivalent S(2) and two equivalent Cl(2) atoms. In the second Hg site, Hg(2) is bonded in a distorted T-shaped geometry to two equivalent S(2) and one I(2) atom. In the third Hg site, Hg(3) is bonded in a distorted square co-planar geometry to two equivalent S(1) and two equivalent I(2) atoms. In the fourth Hg site, Hg(4) is bonded to two equivalent S(1) and two equivalent I(1) atoms to form distorted edge-sharing HgS2I2 trigonal pyramids. In the fifth Hg site, Hg(5) is bonded in a 3-coordinate geometry to one S(1), one S(2), one I(1), and one Cl(1) atom. There are two inequivalent S sites. In the first S site, S(1) is bonded in a distorted trigonal non-coplanar geometry to one Hg(3), one Hg(4), and one Hg(5) atom. In the second S site, S(2) is bonded in a distorted trigonal non-coplanar geometry to one Hg(1), one Hg(2), and one Hg(5) atom. There are two inequivalent I sites. In the first I site, I(1) is bonded in a 4-coordinate geometry to two equivalent Hg(4) and two equivalent Hg(5) atoms. In the second I site, I(2) is bonded in a distorted trigonal non-coplanar geometry to one Hg(2) and two equivalent Hg(3) atoms. There are two inequivalent Cl sites. In the first Cl site, Cl(1) is bonded in a water-like geometry to two equivalent Hg(5) atoms. In the second Cl site, Cl(2) is bonded in an L-shaped geometry to two equivalent Hg(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Hg3S2ICl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.547
_cell_length_b   10.547
_cell_length_c   13.377
_cell_angle_alpha   52.676
_cell_angle_beta   52.676
_cell_angle_gamma   53.717
_symmetry_Int_Tables_number   1
_cell_volume   879.868
_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
  Hg  Hg0  1  0.714  0.286  0.500  1.0
  Hg  Hg1  1  0.286  0.714  0.500  1.0
  Hg  Hg2  1  0.889  0.889  0.753  1.0
  Hg  Hg3  1  0.111  0.111  0.247  1.0
  Hg  Hg4  1  0.000  0.500  0.500  1.0
  Hg  Hg5  1  0.500  0.000  0.500  1.0
  Hg  Hg6  1  0.596  0.596  0.788  1.0
  Hg  Hg7  1  0.404  0.404  0.212  1.0
  Hg  Hg8  1  0.448  0.013  0.795  1.0
  Hg  Hg9  1  0.987  0.552  0.205  1.0
  Hg  Hg10  1  0.552  0.987  0.205  1.0
  Hg  Hg11  1  0.013  0.448  0.795  1.0
  S  S12  1  0.369  0.880  0.748  1.0
  S  S13  1  0.120  0.631  0.252  1.0
  S  S14  1  0.631  0.120  0.252  1.0
  S  S15  1  0.880  0.369  0.748  1.0
  S  S16  1  0.625  0.138  0.749  1.0
  S  S17  1  0.862  0.375  0.251  1.0
  S  S18  1  0.375  0.862  0.251  1.0
  S  S19  1  0.138  0.625  0.749  1.0
  I  I20  1  0.373  0.373  0.000  1.0
  I  I21  1  0.627  0.627  1.000  1.0
  I  I22  1  0.123  0.123  0.506  1.0
  I  I23  1  0.877  0.877  0.494  1.0
  Cl  Cl24  1  0.146  0.146  0.977  1.0
  Cl  Cl25  1  0.854  0.854  0.023  1.0
  Cl  Cl26  1  0.628  0.628  0.478  1.0
  Cl  Cl27  1  0.372  0.372  0.522  1.0
[/CIF]
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