The compound described by KHgI3 crystallizes in the orthorhombic Pna2_1 space group. K(1) is bonded to one I(1), two equivalent I(2), and two equivalent I(3) atoms to form distorted KI5 square pyramids that share corners with four equivalent Hg(1)I4 tetrahedra, edges with two equivalent K(1)I5 square pyramids, and  an edgeedge with one Hg(1)I4 tetrahedra. Hg(1) is bonded to one I(2), one I(3), and two equivalent I(1) atoms to form HgI4 tetrahedra that share corners with four equivalent K(1)I5 square pyramids, corners with two equivalent Hg(1)I4 tetrahedra, and  an edgeedge with one K(1)I5 square pyramid. There are three inequivalent I sites. In the first I site, I(1) is bonded in a distorted trigonal non-coplanar geometry to one K(1) and two equivalent Hg(1) atoms. In the second I site, I(2) is bonded in a trigonal non-coplanar geometry to two equivalent K(1) and one Hg(1) atom. In the third I site, I(3) is bonded in a distorted T-shaped geometry to two equivalent K(1) and one Hg(1) atom. is represented by the CIF card [CIF]
data_KHgI3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.495
_cell_length_b   9.296
_cell_length_c   12.546
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   990.795
_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
  K  K0  1  0.214  0.496  0.639  1.0
  K  K1  1  0.786  0.504  0.139  1.0
  K  K2  1  0.714  0.004  0.139  1.0
  K  K3  1  0.286  0.996  0.639  1.0
  Hg  Hg4  1  0.311  0.754  0.996  1.0
  Hg  Hg5  1  0.689  0.246  0.496  1.0
  Hg  Hg6  1  0.811  0.746  0.496  1.0
  Hg  Hg7  1  0.189  0.254  0.996  1.0
  I  I8  1  0.232  0.507  0.134  1.0
  I  I9  1  0.768  0.493  0.634  1.0
  I  I10  1  0.732  0.993  0.634  1.0
  I  I11  1  0.268  0.007  0.134  1.0
  I  I12  1  0.098  0.760  0.826  1.0
  I  I13  1  0.902  0.240  0.326  1.0
  I  I14  1  0.598  0.740  0.326  1.0
  I  I15  1  0.402  0.260  0.826  1.0
  I  I16  1  0.631  0.738  0.945  1.0
  I  I17  1  0.369  0.262  0.445  1.0
  I  I18  1  0.131  0.762  0.445  1.0
  I  I19  1  0.869  0.238  0.945  1.0
[/CIF]
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The compound described by KHgI3 crystallizes in the orthorhombic Pna2_1 space group. K(1) is bonded to one I(1), two equivalent I(2), and two equivalent I(3) atoms to form distorted KI5 square pyramids that share corners with four equivalent Hg(1)I4 tetrahedra, edges with two equivalent K(1)I5 square pyramids, and  an edgeedge with one Hg(1)I4 tetrahedra. Hg(1) is bonded to one I(2), one I(3), and two equivalent I(1) atoms to form HgI4 tetrahedra that share corners with four equivalent K(1)I5 square pyramids, corners with two equivalent Hg(1)I4 tetrahedra, and  an edgeedge with one K(1)I5 square pyramid. There are three inequivalent I sites. In the first I site, I(1) is bonded in a distorted trigonal non-coplanar geometry to one K(1) and two equivalent Hg(1) atoms. In the second I site, I(2) is bonded in a trigonal non-coplanar geometry to two equivalent K(1) and one Hg(1) atom. In the third I site, I(3) is bonded in a distorted T-shaped geometry to two equivalent K(1) and one Hg(1) atom. is represented by the CIF card [CIF]
data_KHgI3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.495
_cell_length_b   9.296
_cell_length_c   12.546
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   990.795
_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
  K  K0  1  0.214  0.496  0.639  1.0
  K  K1  1  0.786  0.504  0.139  1.0
  K  K2  1  0.714  0.004  0.139  1.0
  K  K3  1  0.286  0.996  0.639  1.0
  Hg  Hg4  1  0.311  0.754  0.996  1.0
  Hg  Hg5  1  0.689  0.246  0.496  1.0
  Hg  Hg6  1  0.811  0.746  0.496  1.0
  Hg  Hg7  1  0.189  0.254  0.996  1.0
  I  I8  1  0.232  0.507  0.134  1.0
  I  I9  1  0.768  0.493  0.634  1.0
  I  I10  1  0.732  0.993  0.634  1.0
  I  I11  1  0.268  0.007  0.134  1.0
  I  I12  1  0.098  0.760  0.826  1.0
  I  I13  1  0.902  0.240  0.326  1.0
  I  I14  1  0.598  0.740  0.326  1.0
  I  I15  1  0.402  0.260  0.826  1.0
  I  I16  1  0.631  0.738  0.945  1.0
  I  I17  1  0.369  0.262  0.445  1.0
  I  I18  1  0.131  0.762  0.445  1.0
  I  I19  1  0.869  0.238  0.945  1.0
[/CIF]
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