The material described by Cs2HgC2SOI4 crystallizes in the triclinic P-1 space group. There are two inequivalent Cs sites. In the first Cs site, Cs(1) is bonded in a 1-coordinate geometry to one O(1), one I(1), one I(4), two equivalent I(2), and two equivalent I(3) atoms. In the second Cs site, Cs(2) is bonded in a 7-coordinate geometry to one C(2), one S(1), one I(2), two equivalent I(1), and two equivalent I(4) atoms. Hg(1) is bonded in a distorted tetrahedral geometry to one C(2), one I(1), one I(3), and one I(4) atom. There are two inequivalent C sites. In the first C site, C(1) is bonded in a bent 150 degrees geometry to one C(2) and one S(1) atom. In the second C site, C(2) is bonded in a 3-coordinate geometry to one Cs(2), one Hg(1), and one C(1) atom. S(1) is bonded in a distorted single-bond geometry to one Cs(2), one C(1), one O(1), and one I(2) atom. O(1) is bonded in a distorted bent 120 degrees geometry to one Cs(1) and one S(1) atom. There are four inequivalent I sites. In the first I site, I(1) is bonded in a 4-coordinate geometry to one Cs(1), two equivalent Cs(2), and one Hg(1) atom. In the second I site, I(2) is bonded in a 4-coordinate geometry to one Cs(2), two equivalent Cs(1), and one S(1) atom. In the third I site, I(3) is bonded in a 3-coordinate geometry to two equivalent Cs(1) and one Hg(1) atom. In the fourth I site, I(4) is bonded in a 4-coordinate geometry to one Cs(1), two equivalent Cs(2), and one Hg(1) atom. is represented by the CIF file [CIF]
data_Cs2HgC2SI4O
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.481
_cell_length_b   12.008
_cell_length_c   9.993
_cell_angle_alpha   80.442
_cell_angle_beta   76.124
_cell_angle_gamma   74.513
_symmetry_Int_Tables_number   1
_cell_volume   946.476
_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
  Cs  Cs0  1  0.174  0.920  0.697  1.0
  Cs  Cs1  1  0.826  0.080  0.303  1.0
  Cs  Cs2  1  0.707  0.618  0.260  1.0
  Cs  Cs3  1  0.293  0.382  0.740  1.0
  Hg  Hg4  1  0.627  0.769  0.821  1.0
  Hg  Hg5  1  0.373  0.231  0.179  1.0
  C  C6  1  0.710  0.237  0.919  1.0
  C  C7  1  0.290  0.763  0.081  1.0
  C  C8  1  0.572  0.240  0.999  1.0
  C  C9  1  0.428  0.760  0.001  1.0
  S  S10  1  0.913  0.234  0.857  1.0
  S  S11  1  0.087  0.766  0.143  1.0
  I  I12  1  0.962  0.665  0.851  1.0
  I  I13  1  0.038  0.335  0.149  1.0
  I  I14  1  0.072  0.726  0.413  1.0
  I  I15  1  0.928  0.274  0.587  1.0
  I  I16  1  0.618  0.998  0.688  1.0
  I  I17  1  0.382  0.002  0.312  1.0
  I  I18  1  0.542  0.629  0.647  1.0
  I  I19  1  0.458  0.371  0.353  1.0
  O  O20  1  0.013  0.113  0.884  1.0
  O  O21  1  0.987  0.887  0.116  1.0
[/CIF]
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The material described by Cs2HgC2SOI4 crystallizes in the triclinic P-1 space group. There are two inequivalent Cs sites. In the first Cs site, Cs(1) is bonded in a 1-coordinate geometry to one O(1), one I(1), one I(4), two equivalent I(2), and two equivalent I(3) atoms. In the second Cs site, Cs(2) is bonded in a 7-coordinate geometry to one C(2), one S(1), one I(2), two equivalent I(1), and two equivalent I(4) atoms. Hg(1) is bonded in a distorted tetrahedral geometry to one C(2), one I(1), one I(3), and one I(4) atom. There are two inequivalent C sites. In the first C site, C(1) is bonded in a bent 150 degrees geometry to one C(2) and one S(1) atom. In the second C site, C(2) is bonded in a 3-coordinate geometry to one Cs(2), one Hg(1), and one C(1) atom. S(1) is bonded in a distorted single-bond geometry to one Cs(2), one C(1), one O(1), and one I(2) atom. O(1) is bonded in a distorted bent 120 degrees geometry to one Cs(1) and one S(1) atom. There are four inequivalent I sites. In the first I site, I(1) is bonded in a 4-coordinate geometry to one Cs(1), two equivalent Cs(2), and one Hg(1) atom. In the second I site, I(2) is bonded in a 4-coordinate geometry to one Cs(2), two equivalent Cs(1), and one S(1) atom. In the third I site, I(3) is bonded in a 3-coordinate geometry to two equivalent Cs(1) and one Hg(1) atom. In the fourth I site, I(4) is bonded in a 4-coordinate geometry to one Cs(1), two equivalent Cs(2), and one Hg(1) atom. is represented by the CIF file [CIF]
data_Cs2HgC2SI4O
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.481
_cell_length_b   12.008
_cell_length_c   9.993
_cell_angle_alpha   80.442
_cell_angle_beta   76.124
_cell_angle_gamma   74.513
_symmetry_Int_Tables_number   1
_cell_volume   946.476
_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
  Cs  Cs0  1  0.174  0.920  0.697  1.0
  Cs  Cs1  1  0.826  0.080  0.303  1.0
  Cs  Cs2  1  0.707  0.618  0.260  1.0
  Cs  Cs3  1  0.293  0.382  0.740  1.0
  Hg  Hg4  1  0.627  0.769  0.821  1.0
  Hg  Hg5  1  0.373  0.231  0.179  1.0
  C  C6  1  0.710  0.237  0.919  1.0
  C  C7  1  0.290  0.763  0.081  1.0
  C  C8  1  0.572  0.240  0.999  1.0
  C  C9  1  0.428  0.760  0.001  1.0
  S  S10  1  0.913  0.234  0.857  1.0
  S  S11  1  0.087  0.766  0.143  1.0
  I  I12  1  0.962  0.665  0.851  1.0
  I  I13  1  0.038  0.335  0.149  1.0
  I  I14  1  0.072  0.726  0.413  1.0
  I  I15  1  0.928  0.274  0.587  1.0
  I  I16  1  0.618  0.998  0.688  1.0
  I  I17  1  0.382  0.002  0.312  1.0
  I  I18  1  0.542  0.629  0.647  1.0
  I  I19  1  0.458  0.371  0.353  1.0
  O  O20  1  0.013  0.113  0.884  1.0
  O  O21  1  0.987  0.887  0.116  1.0
[/CIF]
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