The material described by K2Hg3Sn2S8 crystallizes in the orthorhombic Aea2 space group. K(1) is bonded in a 7-coordinate geometry to one S(4), two equivalent S(1), two equivalent S(2), and two equivalent S(3) atoms. There are two inequivalent Hg sites. In the first Hg site, Hg(1) is bonded in a distorted see-saw-like geometry to one S(1), one S(2), and two equivalent S(4) atoms. In the second Hg site, Hg(2) is bonded in a linear geometry to two equivalent S(3) atoms. Sn(1) is bonded in a tetrahedral geometry to one S(1), one S(2), one S(3), and one S(4) atom. There are four inequivalent S sites. In the first S site, S(2) is bonded to two equivalent K(1), one Hg(1), and one Sn(1) atom to form distorted SK2SnHg trigonal pyramids that share corners with three equivalent S(4)KSnHg2 tetrahedra, corners with two equivalent S(2)K2SnHg trigonal pyramids, corners with five equivalent S(3)K2SnHg trigonal pyramids, and  an edgeedge with one S(4)KSnHg2 tetrahedra. In the second S site, S(3) is bonded to two equivalent K(1), one Hg(2), and one Sn(1) atom to form distorted SK2SnHg trigonal pyramids that share corners with three equivalent S(4)KSnHg2 tetrahedra, corners with three equivalent S(3)K2SnHg trigonal pyramids, and corners with five equivalent S(2)K2SnHg trigonal pyramids. In the third S site, S(4) is bonded to one K(1), two equivalent Hg(1), and one Sn(1) atom to form distorted SKSnHg2 tetrahedra that share corners with two equivalent S(4)KSnHg2 tetrahedra, corners with three equivalent S(2)K2SnHg trigonal pyramids, corners with three equivalent S(3)K2SnHg trigonal pyramids, and  an edgeedge with one S(2)K2SnHg trigonal pyramid. In the fourth S site, S(1) is bonded in a 4-coordinate geometry to two equivalent K(1), one Hg(1), and one Sn(1) atom. is represented by the CIF card [CIF]
data_K2Sn2Hg3S8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.711
_cell_length_b   6.711
_cell_length_c   20.046
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   96.709
_symmetry_Int_Tables_number   1
_cell_volume   896.592
_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
  K  K0  1  0.860  0.447  0.882  1.0
  K  K1  1  0.447  0.860  0.118  1.0
  K  K2  1  0.360  0.947  0.618  1.0
  K  K3  1  0.947  0.360  0.382  1.0
  Sn  Sn4  1  0.375  0.949  0.864  1.0
  Sn  Sn5  1  0.949  0.375  0.136  1.0
  Sn  Sn6  1  0.875  0.449  0.636  1.0
  Sn  Sn7  1  0.449  0.875  0.364  1.0
  Hg  Hg8  1  0.313  0.392  0.753  1.0
  Hg  Hg9  1  0.392  0.313  0.247  1.0
  Hg  Hg10  1  0.813  0.892  0.747  1.0
  Hg  Hg11  1  0.892  0.813  0.253  1.0
  Hg  Hg12  1  0.016  0.016  0.000  1.0
  Hg  Hg13  1  0.516  0.516  0.500  1.0
  S  S14  1  0.231  0.402  0.633  1.0
  S  S15  1  0.402  0.231  0.367  1.0
  S  S16  1  0.731  0.902  0.867  1.0
  S  S17  1  0.902  0.731  0.133  1.0
  S  S18  1  0.327  0.302  0.872  1.0
  S  S19  1  0.302  0.327  0.128  1.0
  S  S20  1  0.827  0.802  0.628  1.0
  S  S21  1  0.802  0.827  0.372  1.0
  S  S22  1  0.240  0.785  0.967  1.0
  S  S23  1  0.785  0.240  0.033  1.0
  S  S24  1  0.740  0.285  0.533  1.0
  S  S25  1  0.285  0.740  0.467  1.0
  S  S26  1  0.221  0.796  0.767  1.0
  S  S27  1  0.796  0.221  0.233  1.0
  S  S28  1  0.296  0.721  0.267  1.0
  S  S29  1  0.721  0.296  0.733  1.0
[/CIF]
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The material described by K2Hg3Sn2S8 crystallizes in the orthorhombic Aea2 space group. K(1) is bonded in a 7-coordinate geometry to one S(4), two equivalent S(1), two equivalent S(2), and two equivalent S(3) atoms. There are two inequivalent Hg sites. In the first Hg site, Hg(1) is bonded in a distorted see-saw-like geometry to one S(1), one S(2), and two equivalent S(4) atoms. In the second Hg site, Hg(2) is bonded in a linear geometry to two equivalent S(3) atoms. Sn(1) is bonded in a tetrahedral geometry to one S(1), one S(2), one S(3), and one S(4) atom. There are four inequivalent S sites. In the first S site, S(2) is bonded to two equivalent K(1), one Hg(1), and one Sn(1) atom to form distorted SK2SnHg trigonal pyramids that share corners with three equivalent S(4)KSnHg2 tetrahedra, corners with two equivalent S(2)K2SnHg trigonal pyramids, corners with five equivalent S(3)K2SnHg trigonal pyramids, and  an edgeedge with one S(4)KSnHg2 tetrahedra. In the second S site, S(3) is bonded to two equivalent K(1), one Hg(2), and one Sn(1) atom to form distorted SK2SnHg trigonal pyramids that share corners with three equivalent S(4)KSnHg2 tetrahedra, corners with three equivalent S(3)K2SnHg trigonal pyramids, and corners with five equivalent S(2)K2SnHg trigonal pyramids. In the third S site, S(4) is bonded to one K(1), two equivalent Hg(1), and one Sn(1) atom to form distorted SKSnHg2 tetrahedra that share corners with two equivalent S(4)KSnHg2 tetrahedra, corners with three equivalent S(2)K2SnHg trigonal pyramids, corners with three equivalent S(3)K2SnHg trigonal pyramids, and  an edgeedge with one S(2)K2SnHg trigonal pyramid. In the fourth S site, S(1) is bonded in a 4-coordinate geometry to two equivalent K(1), one Hg(1), and one Sn(1) atom. is represented by the CIF card [CIF]
data_K2Sn2Hg3S8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.711
_cell_length_b   6.711
_cell_length_c   20.046
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   96.709
_symmetry_Int_Tables_number   1
_cell_volume   896.592
_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
  K  K0  1  0.860  0.447  0.882  1.0
  K  K1  1  0.447  0.860  0.118  1.0
  K  K2  1  0.360  0.947  0.618  1.0
  K  K3  1  0.947  0.360  0.382  1.0
  Sn  Sn4  1  0.375  0.949  0.864  1.0
  Sn  Sn5  1  0.949  0.375  0.136  1.0
  Sn  Sn6  1  0.875  0.449  0.636  1.0
  Sn  Sn7  1  0.449  0.875  0.364  1.0
  Hg  Hg8  1  0.313  0.392  0.753  1.0
  Hg  Hg9  1  0.392  0.313  0.247  1.0
  Hg  Hg10  1  0.813  0.892  0.747  1.0
  Hg  Hg11  1  0.892  0.813  0.253  1.0
  Hg  Hg12  1  0.016  0.016  0.000  1.0
  Hg  Hg13  1  0.516  0.516  0.500  1.0
  S  S14  1  0.231  0.402  0.633  1.0
  S  S15  1  0.402  0.231  0.367  1.0
  S  S16  1  0.731  0.902  0.867  1.0
  S  S17  1  0.902  0.731  0.133  1.0
  S  S18  1  0.327  0.302  0.872  1.0
  S  S19  1  0.302  0.327  0.128  1.0
  S  S20  1  0.827  0.802  0.628  1.0
  S  S21  1  0.802  0.827  0.372  1.0
  S  S22  1  0.240  0.785  0.967  1.0
  S  S23  1  0.785  0.240  0.033  1.0
  S  S24  1  0.740  0.285  0.533  1.0
  S  S25  1  0.285  0.740  0.467  1.0
  S  S26  1  0.221  0.796  0.767  1.0
  S  S27  1  0.796  0.221  0.233  1.0
  S  S28  1  0.296  0.721  0.267  1.0
  S  S29  1  0.721  0.296  0.733  1.0
[/CIF]
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