The material described by Cu6Hg3(AsS3)4 crystallizes in the trigonal R3 space group. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to one S(1), one S(2), and two equivalent S(4) atoms to form CuS4 tetrahedra that share corners with two equivalent Cu(1)S4 tetrahedra, corners with three equivalent Cu(2)S4 tetrahedra, and corners with three equivalent Hg(1)S4 tetrahedra. In the second Cu site, Cu(2) is bonded to one S(2), one S(3), and two equivalent S(1) atoms to form CuS4 tetrahedra that share corners with two equivalent Cu(2)S4 tetrahedra, corners with three equivalent Cu(1)S4 tetrahedra, and corners with three equivalent Hg(1)S4 tetrahedra. Hg(1) is bonded to one S(2), one S(4), and two equivalent S(3) atoms to form HgS4 tetrahedra that share corners with two equivalent Hg(1)S4 tetrahedra, corners with three equivalent Cu(1)S4 tetrahedra, and corners with three equivalent Cu(2)S4 tetrahedra. There are two inequivalent As sites. In the first As site, As(1) is bonded in a trigonal non-coplanar geometry to one S(1), one S(3), and one S(4) atom. In the second As site, As(2) is bonded in a distorted trigonal non-coplanar geometry to three equivalent S(2) atoms. There are four inequivalent S sites. In the first S site, S(1) is bonded to one Cu(1), two equivalent Cu(2), and one As(1) atom to form SCu3As tetrahedra that share corners with two equivalent S(1)Cu3As tetrahedra, corners with three equivalent S(2)Cu2HgAs tetrahedra, corners with three equivalent S(4)Cu2HgAs tetrahedra, and corners with three equivalent S(3)CuHg2As tetrahedra. In the second S site, S(2) is bonded to one Cu(1), one Cu(2), one Hg(1), and one As(2) atom to form SCu2HgAs tetrahedra that share corners with two equivalent S(2)Cu2HgAs tetrahedra, corners with three equivalent S(4)Cu2HgAs tetrahedra, corners with three equivalent S(1)Cu3As tetrahedra, and corners with three equivalent S(3)CuHg2As tetrahedra. In the third S site, S(3) is bonded to one Cu(2), two equivalent Hg(1), and one As(1) atom to form SCuHg2As tetrahedra that share corners with two equivalent S(3)CuHg2As tetrahedra, corners with three equivalent S(2)Cu2HgAs tetrahedra, corners with three equivalent S(4)Cu2HgAs tetrahedra, and corners with three equivalent S(1)Cu3As tetrahedra. In the fourth S site, S(4) is bonded to two equivalent Cu(1), one Hg(1), and one As(1) atom to form SCu2HgAs tetrahedra that share corners with two equivalent S(4)Cu2HgAs tetrahedra, corners with three equivalent S(2)Cu2HgAs tetrahedra, corners with three equivalent S(1)Cu3As tetrahedra, and corners with three equivalent S(3)CuHg2As tetrahedra. is represented by the CIF file [CIF]
data_Cu6Hg3(AsS3)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.622
_cell_length_b   8.622
_cell_length_c   8.622
_cell_angle_alpha   107.511
_cell_angle_beta   107.511
_cell_angle_gamma   107.511
_symmetry_Int_Tables_number   1
_cell_volume   526.160
_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
  Cu  Cu0  1  0.901  0.744  0.270  1.0
  Cu  Cu1  1  0.270  0.901  0.744  1.0
  Cu  Cu2  1  0.580  0.787  0.528  1.0
  Cu  Cu3  1  0.787  0.528  0.580  1.0
  Cu  Cu4  1  0.744  0.270  0.901  1.0
  Cu  Cu5  1  0.528  0.580  0.787  1.0
  Hg  Hg6  1  0.672  0.056  0.200  1.0
  Hg  Hg7  1  0.056  0.200  0.672  1.0
  Hg  Hg8  1  0.200  0.672  0.056  1.0
  As  As9  1  0.431  0.367  0.145  1.0
  As  As10  1  0.145  0.431  0.367  1.0
  As  As11  1  0.367  0.145  0.431  1.0
  As  As12  1  0.995  0.995  0.995  1.0
  S  S13  1  0.687  0.621  0.364  1.0
  S  S14  1  0.621  0.364  0.687  1.0
  S  S15  1  0.364  0.687  0.621  1.0
  S  S16  1  0.045  0.769  0.819  1.0
  S  S17  1  0.475  0.931  0.351  1.0
  S  S18  1  0.931  0.351  0.475  1.0
  S  S19  1  0.351  0.475  0.931  1.0
  S  S20  1  0.512  0.160  0.978  1.0
  S  S21  1  0.819  0.045  0.769  1.0
  S  S22  1  0.978  0.512  0.160  1.0
  S  S23  1  0.769  0.819  0.045  1.0
  S  S24  1  0.160  0.978  0.512  1.0
[/CIF]
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The material described by Cu6Hg3(AsS3)4 crystallizes in the trigonal R3 space group. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to one S(1), one S(2), and two equivalent S(4) atoms to form CuS4 tetrahedra that share corners with two equivalent Cu(1)S4 tetrahedra, corners with three equivalent Cu(2)S4 tetrahedra, and corners with three equivalent Hg(1)S4 tetrahedra. In the second Cu site, Cu(2) is bonded to one S(2), one S(3), and two equivalent S(1) atoms to form CuS4 tetrahedra that share corners with two equivalent Cu(2)S4 tetrahedra, corners with three equivalent Cu(1)S4 tetrahedra, and corners with three equivalent Hg(1)S4 tetrahedra. Hg(1) is bonded to one S(2), one S(4), and two equivalent S(3) atoms to form HgS4 tetrahedra that share corners with two equivalent Hg(1)S4 tetrahedra, corners with three equivalent Cu(1)S4 tetrahedra, and corners with three equivalent Cu(2)S4 tetrahedra. There are two inequivalent As sites. In the first As site, As(1) is bonded in a trigonal non-coplanar geometry to one S(1), one S(3), and one S(4) atom. In the second As site, As(2) is bonded in a distorted trigonal non-coplanar geometry to three equivalent S(2) atoms. There are four inequivalent S sites. In the first S site, S(1) is bonded to one Cu(1), two equivalent Cu(2), and one As(1) atom to form SCu3As tetrahedra that share corners with two equivalent S(1)Cu3As tetrahedra, corners with three equivalent S(2)Cu2HgAs tetrahedra, corners with three equivalent S(4)Cu2HgAs tetrahedra, and corners with three equivalent S(3)CuHg2As tetrahedra. In the second S site, S(2) is bonded to one Cu(1), one Cu(2), one Hg(1), and one As(2) atom to form SCu2HgAs tetrahedra that share corners with two equivalent S(2)Cu2HgAs tetrahedra, corners with three equivalent S(4)Cu2HgAs tetrahedra, corners with three equivalent S(1)Cu3As tetrahedra, and corners with three equivalent S(3)CuHg2As tetrahedra. In the third S site, S(3) is bonded to one Cu(2), two equivalent Hg(1), and one As(1) atom to form SCuHg2As tetrahedra that share corners with two equivalent S(3)CuHg2As tetrahedra, corners with three equivalent S(2)Cu2HgAs tetrahedra, corners with three equivalent S(4)Cu2HgAs tetrahedra, and corners with three equivalent S(1)Cu3As tetrahedra. In the fourth S site, S(4) is bonded to two equivalent Cu(1), one Hg(1), and one As(1) atom to form SCu2HgAs tetrahedra that share corners with two equivalent S(4)Cu2HgAs tetrahedra, corners with three equivalent S(2)Cu2HgAs tetrahedra, corners with three equivalent S(1)Cu3As tetrahedra, and corners with three equivalent S(3)CuHg2As tetrahedra. is represented by the CIF file [CIF]
data_Cu6Hg3(AsS3)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.622
_cell_length_b   8.622
_cell_length_c   8.622
_cell_angle_alpha   107.511
_cell_angle_beta   107.511
_cell_angle_gamma   107.511
_symmetry_Int_Tables_number   1
_cell_volume   526.160
_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
  Cu  Cu0  1  0.901  0.744  0.270  1.0
  Cu  Cu1  1  0.270  0.901  0.744  1.0
  Cu  Cu2  1  0.580  0.787  0.528  1.0
  Cu  Cu3  1  0.787  0.528  0.580  1.0
  Cu  Cu4  1  0.744  0.270  0.901  1.0
  Cu  Cu5  1  0.528  0.580  0.787  1.0
  Hg  Hg6  1  0.672  0.056  0.200  1.0
  Hg  Hg7  1  0.056  0.200  0.672  1.0
  Hg  Hg8  1  0.200  0.672  0.056  1.0
  As  As9  1  0.431  0.367  0.145  1.0
  As  As10  1  0.145  0.431  0.367  1.0
  As  As11  1  0.367  0.145  0.431  1.0
  As  As12  1  0.995  0.995  0.995  1.0
  S  S13  1  0.687  0.621  0.364  1.0
  S  S14  1  0.621  0.364  0.687  1.0
  S  S15  1  0.364  0.687  0.621  1.0
  S  S16  1  0.045  0.769  0.819  1.0
  S  S17  1  0.475  0.931  0.351  1.0
  S  S18  1  0.931  0.351  0.475  1.0
  S  S19  1  0.351  0.475  0.931  1.0
  S  S20  1  0.512  0.160  0.978  1.0
  S  S21  1  0.819  0.045  0.769  1.0
  S  S22  1  0.978  0.512  0.160  1.0
  S  S23  1  0.769  0.819  0.045  1.0
  S  S24  1  0.160  0.978  0.512  1.0
[/CIF]
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