The structure described by Cu10Zn2Sb4S13 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. Zn(1) is bonded in a distorted trigonal planar 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 Zn(1) atoms to form SZn2Cu4 octahedra that share corners with four equivalent S(2)ZnCu2Sb 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 Zn(1), and one Sb(1) atom to form SZnCu2Sb tetrahedra that share  a cornercorner with one S(1)Zn2Cu4 octahedra, corners with three equivalent S(2)ZnCu2Sb tetrahedra, and corners with six equivalent S(3)Cu3Sb tetrahedra. The corner-sharing octahedral tilt angles are 49°. 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)Zn2Cu4 octahedra, corners with three equivalent S(2)ZnCu2Sb tetrahedra, and corners with six equivalent S(3)Cu3Sb tetrahedra. The corner-sharing octahedral tilt angles are 49°. is represented by the CIF file [CIF]
data_Zn2Cu10Sb4S13
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.040
_cell_length_b   9.040
_cell_length_c   9.040
_cell_angle_alpha   109.770
_cell_angle_beta   109.770
_cell_angle_gamma   108.875
_symmetry_Int_Tables_number   1
_cell_volume   568.565
_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  0.774  0.774  0.000  1.0
  Zn  Zn1  1  0.226  0.226  0.000  1.0
  Cu  Cu2  1  0.500  0.753  0.253  1.0
  Cu  Cu3  1  0.247  0.500  0.747  1.0
  Cu  Cu4  1  0.750  0.250  0.500  1.0
  Cu  Cu5  1  0.753  0.500  0.253  1.0
  Cu  Cu6  1  0.500  0.247  0.747  1.0
  Cu  Cu7  1  0.250  0.750  0.500  1.0
  Cu  Cu8  1  0.000  0.776  0.776  1.0
  Cu  Cu9  1  0.776  0.000  0.776  1.0
  Cu  Cu10  1  0.000  0.224  0.224  1.0
  Cu  Cu11  1  0.224  0.000  0.224  1.0
  Sb  Sb12  1  0.467  0.467  0.461  1.0
  Sb  Sb13  1  0.006  0.006  0.539  1.0
  Sb  Sb14  1  0.994  0.533  0.000  1.0
  Sb  Sb15  1  0.533  0.994  0.000  1.0
  S  S16  1  0.000  0.000  0.000  1.0
  S  S17  1  0.512  0.512  0.764  1.0
  S  S18  1  0.771  0.520  0.521  1.0
  S  S19  1  0.520  0.771  0.521  1.0
  S  S20  1  0.748  0.748  0.236  1.0
  S  S21  1  0.998  0.250  0.479  1.0
  S  S22  1  0.250  0.998  0.479  1.0
  S  S23  1  0.252  0.488  0.000  1.0
  S  S24  1  0.002  0.480  0.251  1.0
  S  S25  1  0.750  0.229  0.749  1.0
  S  S26  1  0.488  0.252  0.000  1.0
  S  S27  1  0.229  0.750  0.749  1.0
  S  S28  1  0.480  0.002  0.251  1.0
[/CIF]
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The structure described by Cu10Zn2Sb4S13 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. Zn(1) is bonded in a distorted trigonal planar 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 Zn(1) atoms to form SZn2Cu4 octahedra that share corners with four equivalent S(2)ZnCu2Sb 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 Zn(1), and one Sb(1) atom to form SZnCu2Sb tetrahedra that share  a cornercorner with one S(1)Zn2Cu4 octahedra, corners with three equivalent S(2)ZnCu2Sb tetrahedra, and corners with six equivalent S(3)Cu3Sb tetrahedra. The corner-sharing octahedral tilt angles are 49°. 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)Zn2Cu4 octahedra, corners with three equivalent S(2)ZnCu2Sb tetrahedra, and corners with six equivalent S(3)Cu3Sb tetrahedra. The corner-sharing octahedral tilt angles are 49°. is represented by the CIF file [CIF]
data_Zn2Cu10Sb4S13
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.040
_cell_length_b   9.040
_cell_length_c   9.040
_cell_angle_alpha   109.770
_cell_angle_beta   109.770
_cell_angle_gamma   108.875
_symmetry_Int_Tables_number   1
_cell_volume   568.565
_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  0.774  0.774  0.000  1.0
  Zn  Zn1  1  0.226  0.226  0.000  1.0
  Cu  Cu2  1  0.500  0.753  0.253  1.0
  Cu  Cu3  1  0.247  0.500  0.747  1.0
  Cu  Cu4  1  0.750  0.250  0.500  1.0
  Cu  Cu5  1  0.753  0.500  0.253  1.0
  Cu  Cu6  1  0.500  0.247  0.747  1.0
  Cu  Cu7  1  0.250  0.750  0.500  1.0
  Cu  Cu8  1  0.000  0.776  0.776  1.0
  Cu  Cu9  1  0.776  0.000  0.776  1.0
  Cu  Cu10  1  0.000  0.224  0.224  1.0
  Cu  Cu11  1  0.224  0.000  0.224  1.0
  Sb  Sb12  1  0.467  0.467  0.461  1.0
  Sb  Sb13  1  0.006  0.006  0.539  1.0
  Sb  Sb14  1  0.994  0.533  0.000  1.0
  Sb  Sb15  1  0.533  0.994  0.000  1.0
  S  S16  1  0.000  0.000  0.000  1.0
  S  S17  1  0.512  0.512  0.764  1.0
  S  S18  1  0.771  0.520  0.521  1.0
  S  S19  1  0.520  0.771  0.521  1.0
  S  S20  1  0.748  0.748  0.236  1.0
  S  S21  1  0.998  0.250  0.479  1.0
  S  S22  1  0.250  0.998  0.479  1.0
  S  S23  1  0.252  0.488  0.000  1.0
  S  S24  1  0.002  0.480  0.251  1.0
  S  S25  1  0.750  0.229  0.749  1.0
  S  S26  1  0.488  0.252  0.000  1.0
  S  S27  1  0.229  0.750  0.749  1.0
  S  S28  1  0.480  0.002  0.251  1.0
[/CIF]
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