The material structure described by Cu10Hg2Sb4S13 crystallizes in the tetragonal I-42m 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(3) atoms to form corner-sharing CuS4 tetrahedra. In the second Cu site, Cu(2) is bonded to four equivalent S(3) atoms to form corner-sharing CuS4 tetrahedra. In the third Cu site, Cu(3) is bonded in a distorted trigonal planar geometry to one S(1) and two equivalent S(3) atoms. Hg(1) is bonded in a 3-coordinate geometry to one S(1) and two equivalent S(2) atoms. Sb(1) is bonded in a 3-coordinate geometry to one S(2) and two equivalent S(3) atoms. There are three inequivalent S sites. In the first S site, S(1) is bonded to four equivalent Cu(3) and two equivalent Hg(1) atoms to form SCu4Hg2 octahedra that share corners with four equivalent S(2)Cu2HgSb tetrahedra and corners with eight equivalent S(3)Cu3Sb tetrahedra. In the second S site, S(2) is bonded to two equivalent Cu(1), one Hg(1), and one Sb(1) atom to form SCu2HgSb tetrahedra that share  a cornercorner with one S(1)Cu4Hg2 octahedra, corners with three equivalent S(2)Cu2HgSb tetrahedra, and corners with six equivalent S(3)Cu3Sb tetrahedra. The corner-sharing octahedral tilt angles are 50°. In the third S site, S(3) is bonded to one Cu(1), one Cu(2), one Cu(3), and one Sb(1) atom to form SCu3Sb tetrahedra that share  a cornercorner with one S(1)Cu4Hg2 octahedra, corners with three equivalent S(2)Cu2HgSb tetrahedra, and corners with six equivalent S(3)Cu3Sb tetrahedra. The corner-sharing octahedral tilt angles are 50°. is represented by the CIF file [CIF]
data_Cu10Hg2Sb4S13
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.159
_cell_length_b   9.159
_cell_length_c   9.159
_cell_angle_alpha   110.926
_cell_angle_beta   110.926
_cell_angle_gamma   106.600
_symmetry_Int_Tables_number   1
_cell_volume   590.284
_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  0.236  0.500  0.736  1.0
  Cu  Cu1  1  0.500  0.236  0.736  1.0
  Cu  Cu2  1  0.250  0.750  0.500  1.0
  Cu  Cu3  1  0.500  0.764  0.264  1.0
  Cu  Cu4  1  0.764  0.500  0.264  1.0
  Cu  Cu5  1  0.750  0.250  0.500  1.0
  Cu  Cu6  1  0.226  0.000  0.226  1.0
  Cu  Cu7  1  0.000  0.774  0.774  1.0
  Cu  Cu8  1  0.774  0.000  0.774  1.0
  Cu  Cu9  1  0.000  0.226  0.226  1.0
  Hg  Hg10  1  0.764  0.764  0.000  1.0
  Hg  Hg11  1  0.236  0.236  0.000  1.0
  Sb  Sb12  1  0.016  0.469  0.000  1.0
  Sb  Sb13  1  0.469  0.016  0.000  1.0
  Sb  Sb14  1  0.984  0.984  0.453  1.0
  Sb  Sb15  1  0.531  0.531  0.547  1.0
  S  S16  1  0.000  0.000  0.000  1.0
  S  S17  1  0.746  0.482  0.000  1.0
  S  S18  1  0.245  0.772  0.254  1.0
  S  S19  1  0.991  0.517  0.746  1.0
  S  S20  1  0.482  0.746  0.000  1.0
  S  S21  1  0.517  0.991  0.746  1.0
  S  S22  1  0.772  0.245  0.254  1.0
  S  S23  1  0.254  0.254  0.736  1.0
  S  S24  1  0.755  0.009  0.526  1.0
  S  S25  1  0.009  0.755  0.526  1.0
  S  S26  1  0.518  0.518  0.264  1.0
  S  S27  1  0.483  0.228  0.474  1.0
  S  S28  1  0.228  0.483  0.474  1.0
[/CIF]
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The material structure described by Cu10Hg2Sb4S13 crystallizes in the tetragonal I-42m 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(3) atoms to form corner-sharing CuS4 tetrahedra. In the second Cu site, Cu(2) is bonded to four equivalent S(3) atoms to form corner-sharing CuS4 tetrahedra. In the third Cu site, Cu(3) is bonded in a distorted trigonal planar geometry to one S(1) and two equivalent S(3) atoms. Hg(1) is bonded in a 3-coordinate geometry to one S(1) and two equivalent S(2) atoms. Sb(1) is bonded in a 3-coordinate geometry to one S(2) and two equivalent S(3) atoms. There are three inequivalent S sites. In the first S site, S(1) is bonded to four equivalent Cu(3) and two equivalent Hg(1) atoms to form SCu4Hg2 octahedra that share corners with four equivalent S(2)Cu2HgSb tetrahedra and corners with eight equivalent S(3)Cu3Sb tetrahedra. In the second S site, S(2) is bonded to two equivalent Cu(1), one Hg(1), and one Sb(1) atom to form SCu2HgSb tetrahedra that share  a cornercorner with one S(1)Cu4Hg2 octahedra, corners with three equivalent S(2)Cu2HgSb tetrahedra, and corners with six equivalent S(3)Cu3Sb tetrahedra. The corner-sharing octahedral tilt angles are 50°. In the third S site, S(3) is bonded to one Cu(1), one Cu(2), one Cu(3), and one Sb(1) atom to form SCu3Sb tetrahedra that share  a cornercorner with one S(1)Cu4Hg2 octahedra, corners with three equivalent S(2)Cu2HgSb tetrahedra, and corners with six equivalent S(3)Cu3Sb tetrahedra. The corner-sharing octahedral tilt angles are 50°. is represented by the CIF file [CIF]
data_Cu10Hg2Sb4S13
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.159
_cell_length_b   9.159
_cell_length_c   9.159
_cell_angle_alpha   110.926
_cell_angle_beta   110.926
_cell_angle_gamma   106.600
_symmetry_Int_Tables_number   1
_cell_volume   590.284
_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  0.236  0.500  0.736  1.0
  Cu  Cu1  1  0.500  0.236  0.736  1.0
  Cu  Cu2  1  0.250  0.750  0.500  1.0
  Cu  Cu3  1  0.500  0.764  0.264  1.0
  Cu  Cu4  1  0.764  0.500  0.264  1.0
  Cu  Cu5  1  0.750  0.250  0.500  1.0
  Cu  Cu6  1  0.226  0.000  0.226  1.0
  Cu  Cu7  1  0.000  0.774  0.774  1.0
  Cu  Cu8  1  0.774  0.000  0.774  1.0
  Cu  Cu9  1  0.000  0.226  0.226  1.0
  Hg  Hg10  1  0.764  0.764  0.000  1.0
  Hg  Hg11  1  0.236  0.236  0.000  1.0
  Sb  Sb12  1  0.016  0.469  0.000  1.0
  Sb  Sb13  1  0.469  0.016  0.000  1.0
  Sb  Sb14  1  0.984  0.984  0.453  1.0
  Sb  Sb15  1  0.531  0.531  0.547  1.0
  S  S16  1  0.000  0.000  0.000  1.0
  S  S17  1  0.746  0.482  0.000  1.0
  S  S18  1  0.245  0.772  0.254  1.0
  S  S19  1  0.991  0.517  0.746  1.0
  S  S20  1  0.482  0.746  0.000  1.0
  S  S21  1  0.517  0.991  0.746  1.0
  S  S22  1  0.772  0.245  0.254  1.0
  S  S23  1  0.254  0.254  0.736  1.0
  S  S24  1  0.755  0.009  0.526  1.0
  S  S25  1  0.009  0.755  0.526  1.0
  S  S26  1  0.518  0.518  0.264  1.0
  S  S27  1  0.483  0.228  0.474  1.0
  S  S28  1  0.228  0.483  0.474  1.0
[/CIF]
.