The structure described by Cu4HgZnSn2S8 is Clathrate-derived structured and crystallizes in the monoclinic C2 space group. There are three inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to two equivalent S(2) and two equivalent S(4) atoms to form CuS4 tetrahedra that share corners with two equivalent Hg(1)S4 tetrahedra, corners with two equivalent Zn(1)S4 tetrahedra, corners with four equivalent Cu(3)S4 tetrahedra, and corners with four equivalent Sn(1)S4 tetrahedra. In the second Cu site, Cu(2) is bonded to two equivalent S(1) and two equivalent S(3) atoms to form CuS4 tetrahedra that share corners with two equivalent Hg(1)S4 tetrahedra, corners with two equivalent Zn(1)S4 tetrahedra, corners with four equivalent Cu(3)S4 tetrahedra, and corners with four equivalent Sn(1)S4 tetrahedra. In the third Cu site, Cu(3) is bonded to one S(1), one S(2), one S(3), and one S(4) atom to form CuS4 tetrahedra that share corners with two equivalent Cu(1)S4 tetrahedra, corners with two equivalent Cu(2)S4 tetrahedra, corners with two equivalent Hg(1)S4 tetrahedra, corners with two equivalent Zn(1)S4 tetrahedra, and corners with four equivalent Sn(1)S4 tetrahedra. Hg(1) is bonded to two equivalent S(2) and two equivalent S(3) atoms to form HgS4 tetrahedra that share corners with two equivalent Cu(1)S4 tetrahedra, corners with two equivalent Cu(2)S4 tetrahedra, corners with four equivalent Cu(3)S4 tetrahedra, and corners with four equivalent Sn(1)S4 tetrahedra. Zn(1) is bonded to two equivalent S(1) and two equivalent S(4) atoms to form ZnS4 tetrahedra that share corners with two equivalent Cu(1)S4 tetrahedra, corners with two equivalent Cu(2)S4 tetrahedra, corners with four equivalent Cu(3)S4 tetrahedra, and corners with four equivalent Sn(1)S4 tetrahedra. Sn(1) is bonded to one S(1), one S(2), one S(3), and one S(4) atom to form SnS4 tetrahedra that share corners with two equivalent Cu(1)S4 tetrahedra, corners with two equivalent Cu(2)S4 tetrahedra, corners with two equivalent Hg(1)S4 tetrahedra, corners with two equivalent Zn(1)S4 tetrahedra, and corners with four equivalent Cu(3)S4 tetrahedra. There are four inequivalent S sites. In the first S site, S(1) is bonded to one Cu(2), one Cu(3), one Zn(1), and one Sn(1) atom to form SZnCu2Sn tetrahedra that share corners with two equivalent S(2)Cu2SnHg tetrahedra, corners with two equivalent S(1)ZnCu2Sn tetrahedra, corners with four equivalent S(3)Cu2SnHg tetrahedra, and corners with four equivalent S(4)ZnCu2Sn tetrahedra. In the second S site, S(2) is bonded to one Cu(1), one Cu(3), one Hg(1), and one Sn(1) atom to form SCu2SnHg tetrahedra that share corners with two equivalent S(2)Cu2SnHg tetrahedra, corners with two equivalent S(1)ZnCu2Sn tetrahedra, corners with four equivalent S(3)Cu2SnHg tetrahedra, and corners with four equivalent S(4)ZnCu2Sn tetrahedra. In the third S site, S(3) is bonded to one Cu(2), one Cu(3), one Hg(1), and one Sn(1) atom to form SCu2SnHg tetrahedra that share corners with two equivalent S(3)Cu2SnHg tetrahedra, corners with two equivalent S(4)ZnCu2Sn tetrahedra, corners with four equivalent S(2)Cu2SnHg tetrahedra, and corners with four equivalent S(1)ZnCu2Sn tetrahedra. In the fourth S site, S(4) is bonded to one Cu(1), one Cu(3), one Zn(1), and one Sn(1) atom to form SZnCu2Sn tetrahedra that share corners with two equivalent S(3)Cu2SnHg tetrahedra, corners with two equivalent S(4)ZnCu2Sn tetrahedra, corners with four equivalent S(2)Cu2SnHg tetrahedra, and corners with four equivalent S(1)ZnCu2Sn tetrahedra. is represented by the CIF file [CIF]
data_ZnCu4Sn2HgS8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.772
_cell_length_b   6.772
_cell_length_c   7.843
_cell_angle_alpha   89.980
_cell_angle_beta   89.980
_cell_angle_gamma   109.314
_symmetry_Int_Tables_number   1
_cell_volume   339.415
_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
  Zn  Zn0  1  0.500  0.500  0.500  1.0
  Cu  Cu1  1  0.002  0.998  0.500  1.0
  Cu  Cu2  1  0.498  0.502  0.000  1.0
  Cu  Cu3  1  0.002  0.502  0.747  1.0
  Cu  Cu4  1  0.498  0.998  0.253  1.0
  Sn  Sn5  1  0.000  0.500  0.254  1.0
  Sn  Sn6  1  0.500  1.000  0.746  1.0
  Hg  Hg7  1  0.999  0.001  0.000  1.0
  S  S8  1  0.368  0.609  0.754  1.0
  S  S9  1  0.859  0.116  0.273  1.0
  S  S10  1  0.884  0.141  0.727  1.0
  S  S11  1  0.391  0.632  0.246  1.0
  S  S12  1  0.860  0.598  0.988  1.0
  S  S13  1  0.363  0.126  0.489  1.0
  S  S14  1  0.874  0.637  0.511  1.0
  S  S15  1  0.402  0.140  0.012  1.0
[/CIF]
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The structure described by Cu4HgZnSn2S8 is Clathrate-derived structured and crystallizes in the monoclinic C2 space group. There are three inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to two equivalent S(2) and two equivalent S(4) atoms to form CuS4 tetrahedra that share corners with two equivalent Hg(1)S4 tetrahedra, corners with two equivalent Zn(1)S4 tetrahedra, corners with four equivalent Cu(3)S4 tetrahedra, and corners with four equivalent Sn(1)S4 tetrahedra. In the second Cu site, Cu(2) is bonded to two equivalent S(1) and two equivalent S(3) atoms to form CuS4 tetrahedra that share corners with two equivalent Hg(1)S4 tetrahedra, corners with two equivalent Zn(1)S4 tetrahedra, corners with four equivalent Cu(3)S4 tetrahedra, and corners with four equivalent Sn(1)S4 tetrahedra. In the third Cu site, Cu(3) is bonded to one S(1), one S(2), one S(3), and one S(4) atom to form CuS4 tetrahedra that share corners with two equivalent Cu(1)S4 tetrahedra, corners with two equivalent Cu(2)S4 tetrahedra, corners with two equivalent Hg(1)S4 tetrahedra, corners with two equivalent Zn(1)S4 tetrahedra, and corners with four equivalent Sn(1)S4 tetrahedra. Hg(1) is bonded to two equivalent S(2) and two equivalent S(3) atoms to form HgS4 tetrahedra that share corners with two equivalent Cu(1)S4 tetrahedra, corners with two equivalent Cu(2)S4 tetrahedra, corners with four equivalent Cu(3)S4 tetrahedra, and corners with four equivalent Sn(1)S4 tetrahedra. Zn(1) is bonded to two equivalent S(1) and two equivalent S(4) atoms to form ZnS4 tetrahedra that share corners with two equivalent Cu(1)S4 tetrahedra, corners with two equivalent Cu(2)S4 tetrahedra, corners with four equivalent Cu(3)S4 tetrahedra, and corners with four equivalent Sn(1)S4 tetrahedra. Sn(1) is bonded to one S(1), one S(2), one S(3), and one S(4) atom to form SnS4 tetrahedra that share corners with two equivalent Cu(1)S4 tetrahedra, corners with two equivalent Cu(2)S4 tetrahedra, corners with two equivalent Hg(1)S4 tetrahedra, corners with two equivalent Zn(1)S4 tetrahedra, and corners with four equivalent Cu(3)S4 tetrahedra. There are four inequivalent S sites. In the first S site, S(1) is bonded to one Cu(2), one Cu(3), one Zn(1), and one Sn(1) atom to form SZnCu2Sn tetrahedra that share corners with two equivalent S(2)Cu2SnHg tetrahedra, corners with two equivalent S(1)ZnCu2Sn tetrahedra, corners with four equivalent S(3)Cu2SnHg tetrahedra, and corners with four equivalent S(4)ZnCu2Sn tetrahedra. In the second S site, S(2) is bonded to one Cu(1), one Cu(3), one Hg(1), and one Sn(1) atom to form SCu2SnHg tetrahedra that share corners with two equivalent S(2)Cu2SnHg tetrahedra, corners with two equivalent S(1)ZnCu2Sn tetrahedra, corners with four equivalent S(3)Cu2SnHg tetrahedra, and corners with four equivalent S(4)ZnCu2Sn tetrahedra. In the third S site, S(3) is bonded to one Cu(2), one Cu(3), one Hg(1), and one Sn(1) atom to form SCu2SnHg tetrahedra that share corners with two equivalent S(3)Cu2SnHg tetrahedra, corners with two equivalent S(4)ZnCu2Sn tetrahedra, corners with four equivalent S(2)Cu2SnHg tetrahedra, and corners with four equivalent S(1)ZnCu2Sn tetrahedra. In the fourth S site, S(4) is bonded to one Cu(1), one Cu(3), one Zn(1), and one Sn(1) atom to form SZnCu2Sn tetrahedra that share corners with two equivalent S(3)Cu2SnHg tetrahedra, corners with two equivalent S(4)ZnCu2Sn tetrahedra, corners with four equivalent S(2)Cu2SnHg tetrahedra, and corners with four equivalent S(1)ZnCu2Sn tetrahedra. is represented by the CIF file [CIF]
data_ZnCu4Sn2HgS8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.772
_cell_length_b   6.772
_cell_length_c   7.843
_cell_angle_alpha   89.980
_cell_angle_beta   89.980
_cell_angle_gamma   109.314
_symmetry_Int_Tables_number   1
_cell_volume   339.415
_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
  Zn  Zn0  1  0.500  0.500  0.500  1.0
  Cu  Cu1  1  0.002  0.998  0.500  1.0
  Cu  Cu2  1  0.498  0.502  0.000  1.0
  Cu  Cu3  1  0.002  0.502  0.747  1.0
  Cu  Cu4  1  0.498  0.998  0.253  1.0
  Sn  Sn5  1  0.000  0.500  0.254  1.0
  Sn  Sn6  1  0.500  1.000  0.746  1.0
  Hg  Hg7  1  0.999  0.001  0.000  1.0
  S  S8  1  0.368  0.609  0.754  1.0
  S  S9  1  0.859  0.116  0.273  1.0
  S  S10  1  0.884  0.141  0.727  1.0
  S  S11  1  0.391  0.632  0.246  1.0
  S  S12  1  0.860  0.598  0.988  1.0
  S  S13  1  0.363  0.126  0.489  1.0
  S  S14  1  0.874  0.637  0.511  1.0
  S  S15  1  0.402  0.140  0.012  1.0
[/CIF]
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