The material structure described by Cs2Hg3I8 crystallizes in the triclinic P1 space group. There are two inequivalent Cs sites. In the first Cs site, Cs(1) is bonded in a 8-coordinate geometry to one I(1), one I(2), one I(6), one I(8), two equivalent I(3), and two equivalent I(5) atoms. In the second Cs site, Cs(2) is bonded in a 8-coordinate geometry to one I(1), one I(2), one I(5), one I(7), two equivalent I(4), and two equivalent I(6) atoms. There are three inequivalent Hg sites. In the first Hg site, Hg(1) is bonded to one I(1), one I(2), one I(7), and one I(8) atom to form distorted corner-sharing HgI4 tetrahedra. In the second Hg site, Hg(2) is bonded to one I(3), one I(4), one I(5), and one I(8) atom to form corner-sharing HgI4 tetrahedra. In the third Hg site, Hg(3) is bonded to one I(3), one I(4), one I(6), and one I(7) atom to form corner-sharing HgI4 tetrahedra. There are eight inequivalent I sites. In the first I site, I(1) is bonded in a 3-coordinate geometry to one Cs(1), one Cs(2), and one Hg(1) atom. In the second I site, I(2) is bonded in a distorted trigonal non-coplanar geometry to one Cs(1), one Cs(2), and one Hg(1) atom. In the third I site, I(3) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Cs(1), one Hg(2), and one Hg(3) atom. In the fourth I site, I(4) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Cs(2), one Hg(2), and one Hg(3) atom. In the fifth I site, I(5) is bonded to one Cs(2), two equivalent Cs(1), and one Hg(2) atom to form a mixture of corner and edge-sharing ICs3Hg trigonal pyramids. In the sixth I site, I(6) is bonded to one Cs(1), two equivalent Cs(2), and one Hg(3) atom to form a mixture of corner and edge-sharing ICs3Hg trigonal pyramids. In the seventh I site, I(7) is bonded in a 3-coordinate geometry to one Cs(2), one Hg(1), and one Hg(3) atom. In the eighth I site, I(8) is bonded in a 3-coordinate geometry to one Cs(1), one Hg(1), and one Hg(2) atom. is represented by the CIF card [CIF]
data_Cs2Hg3I8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.494
_cell_length_b   7.890
_cell_length_c   11.792
_cell_angle_alpha   83.947
_cell_angle_beta   71.480
_cell_angle_gamma   70.802
_symmetry_Int_Tables_number   1
_cell_volume   624.328
_cell_formula_units_Z   1
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  0.099  0.455  0.266  1.0
  Cs  Cs1  1  0.365  0.451  0.735  1.0
  Hg  Hg2  1  0.018  0.992  0.999  1.0
  Hg  Hg3  1  0.678  0.083  0.384  1.0
  Hg  Hg4  1  0.064  0.083  0.615  1.0
  I  I5  1  0.356  0.721  0.999  1.0
  I  I6  1  0.930  0.355  0.001  1.0
  I  I7  1  0.087  0.949  0.387  1.0
  I  I8  1  0.475  0.944  0.611  1.0
  I  I9  1  0.536  0.450  0.387  1.0
  I  I10  1  0.922  0.451  0.616  1.0
  I  I11  1  0.873  0.902  0.808  1.0
  I  I12  1  0.684  0.899  0.191  1.0
[/CIF]
.
The material structure described by Cs2Hg3I8 crystallizes in the triclinic P1 space group. There are two inequivalent Cs sites. In the first Cs site, Cs(1) is bonded in a 8-coordinate geometry to one I(1), one I(2), one I(6), one I(8), two equivalent I(3), and two equivalent I(5) atoms. In the second Cs site, Cs(2) is bonded in a 8-coordinate geometry to one I(1), one I(2), one I(5), one I(7), two equivalent I(4), and two equivalent I(6) atoms. There are three inequivalent Hg sites. In the first Hg site, Hg(1) is bonded to one I(1), one I(2), one I(7), and one I(8) atom to form distorted corner-sharing HgI4 tetrahedra. In the second Hg site, Hg(2) is bonded to one I(3), one I(4), one I(5), and one I(8) atom to form corner-sharing HgI4 tetrahedra. In the third Hg site, Hg(3) is bonded to one I(3), one I(4), one I(6), and one I(7) atom to form corner-sharing HgI4 tetrahedra. There are eight inequivalent I sites. In the first I site, I(1) is bonded in a 3-coordinate geometry to one Cs(1), one Cs(2), and one Hg(1) atom. In the second I site, I(2) is bonded in a distorted trigonal non-coplanar geometry to one Cs(1), one Cs(2), and one Hg(1) atom. In the third I site, I(3) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Cs(1), one Hg(2), and one Hg(3) atom. In the fourth I site, I(4) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Cs(2), one Hg(2), and one Hg(3) atom. In the fifth I site, I(5) is bonded to one Cs(2), two equivalent Cs(1), and one Hg(2) atom to form a mixture of corner and edge-sharing ICs3Hg trigonal pyramids. In the sixth I site, I(6) is bonded to one Cs(1), two equivalent Cs(2), and one Hg(3) atom to form a mixture of corner and edge-sharing ICs3Hg trigonal pyramids. In the seventh I site, I(7) is bonded in a 3-coordinate geometry to one Cs(2), one Hg(1), and one Hg(3) atom. In the eighth I site, I(8) is bonded in a 3-coordinate geometry to one Cs(1), one Hg(1), and one Hg(2) atom. is represented by the CIF card [CIF]
data_Cs2Hg3I8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.494
_cell_length_b   7.890
_cell_length_c   11.792
_cell_angle_alpha   83.947
_cell_angle_beta   71.480
_cell_angle_gamma   70.802
_symmetry_Int_Tables_number   1
_cell_volume   624.328
_cell_formula_units_Z   1
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  0.099  0.455  0.266  1.0
  Cs  Cs1  1  0.365  0.451  0.735  1.0
  Hg  Hg2  1  0.018  0.992  0.999  1.0
  Hg  Hg3  1  0.678  0.083  0.384  1.0
  Hg  Hg4  1  0.064  0.083  0.615  1.0
  I  I5  1  0.356  0.721  0.999  1.0
  I  I6  1  0.930  0.355  0.001  1.0
  I  I7  1  0.087  0.949  0.387  1.0
  I  I8  1  0.475  0.944  0.611  1.0
  I  I9  1  0.536  0.450  0.387  1.0
  I  I10  1  0.922  0.451  0.616  1.0
  I  I11  1  0.873  0.902  0.808  1.0
  I  I12  1  0.684  0.899  0.191  1.0
[/CIF]
.