The compound described by Cu9Sb(AsS6)2 is Stannite-like structured and crystallizes in the tetragonal I-42m space group. There are four inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to four equivalent S(1) atoms to form CuS4 tetrahedra that share corners with four equivalent Cu(1)S4 tetrahedra, corners with four equivalent Cu(3)S4 tetrahedra, and corners with four equivalent As(1)S4 tetrahedra. In the second Cu site, Cu(2) is bonded to two equivalent S(2) and two equivalent S(3) atoms to form CuS4 tetrahedra that share corners with two equivalent Cu(3)S4 tetrahedra, corners with two equivalent Cu(4)S4 tetrahedra, corners with two equivalent Sb(1)S4 tetrahedra, corners with two equivalent As(1)S4 tetrahedra, and corners with four equivalent Cu(2)S4 tetrahedra. In the third Cu site, Cu(3) is bonded to two equivalent S(1) and two equivalent S(2) atoms to form CuS4 tetrahedra that share corners with four equivalent Cu(1)S4 tetrahedra, corners with four equivalent Cu(2)S4 tetrahedra, and corners with four equivalent As(1)S4 tetrahedra. In the fourth Cu site, Cu(4) is bonded to four equivalent S(3) atoms to form CuS4 tetrahedra that share corners with four equivalent Sb(1)S4 tetrahedra and corners with eight equivalent Cu(2)S4 tetrahedra. Sb(1) is bonded to four equivalent S(3) atoms to form SbS4 tetrahedra that share corners with four equivalent Cu(4)S4 tetrahedra and corners with eight equivalent Cu(2)S4 tetrahedra. As(1) is bonded to two equivalent S(1) and two equivalent S(2) atoms to form AsS4 tetrahedra that share corners with four equivalent Cu(1)S4 tetrahedra, corners with four equivalent Cu(2)S4 tetrahedra, and corners with four equivalent Cu(3)S4 tetrahedra. There are three inequivalent S sites. In the first S site, S(1) is bonded to one Cu(3), two equivalent Cu(1), and one As(1) atom to form corner-sharing SCu3As tetrahedra. In the second S site, S(2) is bonded to one Cu(3), two equivalent Cu(2), and one As(1) atom to form SCu3As tetrahedra that share corners with four equivalent S(1)Cu3As tetrahedra, corners with four equivalent S(2)Cu3As tetrahedra, and corners with four equivalent S(3)Cu3Sb tetrahedra. In the third S site, S(3) is bonded to one Cu(4), two equivalent Cu(2), and one Sb(1) atom to form SCu3Sb tetrahedra that share corners with four equivalent S(2)Cu3As tetrahedra and corners with eight equivalent S(3)Cu3Sb tetrahedra. is represented by the CIF file [CIF]
data_Cu9Sb(AsS6)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   16.463
_cell_length_b   16.463
_cell_length_c   16.463
_cell_angle_alpha   161.313
_cell_angle_beta   161.313
_cell_angle_gamma   26.547
_symmetry_Int_Tables_number   1
_cell_volume   457.917
_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  0.250  0.750  0.500  1.0
  Cu  Cu1  1  0.914  0.414  0.500  1.0
  Cu  Cu2  1  0.586  0.086  0.500  1.0
  Cu  Cu3  1  0.750  0.250  0.500  1.0
  Cu  Cu4  1  0.414  0.914  0.500  1.0
  Cu  Cu5  1  0.086  0.586  0.500  1.0
  Cu  Cu6  1  0.167  0.167  0.000  1.0
  Cu  Cu7  1  0.833  0.833  0.000  1.0
  Cu  Cu8  1  0.500  0.500  0.000  1.0
  Sb  Sb9  1  0.000  0.000  0.000  1.0
  As  As10  1  0.667  0.667  0.000  1.0
  As  As11  1  0.333  0.333  0.000  1.0
  S  S12  1  0.460  0.958  0.000  1.0
  S  S13  1  0.123  0.625  0.000  1.0
  S  S14  1  0.782  0.308  0.000  1.0
  S  S15  1  0.958  0.460  0.000  1.0
  S  S16  1  0.625  0.123  0.000  1.0
  S  S17  1  0.308  0.782  0.000  1.0
  S  S18  1  0.540  0.540  0.497  1.0
  S  S19  1  0.218  0.218  0.526  1.0
  S  S20  1  0.877  0.877  0.502  1.0
  S  S21  1  0.042  0.042  0.503  1.0
  S  S22  1  0.692  0.692  0.474  1.0
  S  S23  1  0.375  0.375  0.498  1.0
[/CIF]
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The compound described by Cu9Sb(AsS6)2 is Stannite-like structured and crystallizes in the tetragonal I-42m space group. There are four inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to four equivalent S(1) atoms to form CuS4 tetrahedra that share corners with four equivalent Cu(1)S4 tetrahedra, corners with four equivalent Cu(3)S4 tetrahedra, and corners with four equivalent As(1)S4 tetrahedra. In the second Cu site, Cu(2) is bonded to two equivalent S(2) and two equivalent S(3) atoms to form CuS4 tetrahedra that share corners with two equivalent Cu(3)S4 tetrahedra, corners with two equivalent Cu(4)S4 tetrahedra, corners with two equivalent Sb(1)S4 tetrahedra, corners with two equivalent As(1)S4 tetrahedra, and corners with four equivalent Cu(2)S4 tetrahedra. In the third Cu site, Cu(3) is bonded to two equivalent S(1) and two equivalent S(2) atoms to form CuS4 tetrahedra that share corners with four equivalent Cu(1)S4 tetrahedra, corners with four equivalent Cu(2)S4 tetrahedra, and corners with four equivalent As(1)S4 tetrahedra. In the fourth Cu site, Cu(4) is bonded to four equivalent S(3) atoms to form CuS4 tetrahedra that share corners with four equivalent Sb(1)S4 tetrahedra and corners with eight equivalent Cu(2)S4 tetrahedra. Sb(1) is bonded to four equivalent S(3) atoms to form SbS4 tetrahedra that share corners with four equivalent Cu(4)S4 tetrahedra and corners with eight equivalent Cu(2)S4 tetrahedra. As(1) is bonded to two equivalent S(1) and two equivalent S(2) atoms to form AsS4 tetrahedra that share corners with four equivalent Cu(1)S4 tetrahedra, corners with four equivalent Cu(2)S4 tetrahedra, and corners with four equivalent Cu(3)S4 tetrahedra. There are three inequivalent S sites. In the first S site, S(1) is bonded to one Cu(3), two equivalent Cu(1), and one As(1) atom to form corner-sharing SCu3As tetrahedra. In the second S site, S(2) is bonded to one Cu(3), two equivalent Cu(2), and one As(1) atom to form SCu3As tetrahedra that share corners with four equivalent S(1)Cu3As tetrahedra, corners with four equivalent S(2)Cu3As tetrahedra, and corners with four equivalent S(3)Cu3Sb tetrahedra. In the third S site, S(3) is bonded to one Cu(4), two equivalent Cu(2), and one Sb(1) atom to form SCu3Sb tetrahedra that share corners with four equivalent S(2)Cu3As tetrahedra and corners with eight equivalent S(3)Cu3Sb tetrahedra. is represented by the CIF file [CIF]
data_Cu9Sb(AsS6)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   16.463
_cell_length_b   16.463
_cell_length_c   16.463
_cell_angle_alpha   161.313
_cell_angle_beta   161.313
_cell_angle_gamma   26.547
_symmetry_Int_Tables_number   1
_cell_volume   457.917
_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  0.250  0.750  0.500  1.0
  Cu  Cu1  1  0.914  0.414  0.500  1.0
  Cu  Cu2  1  0.586  0.086  0.500  1.0
  Cu  Cu3  1  0.750  0.250  0.500  1.0
  Cu  Cu4  1  0.414  0.914  0.500  1.0
  Cu  Cu5  1  0.086  0.586  0.500  1.0
  Cu  Cu6  1  0.167  0.167  0.000  1.0
  Cu  Cu7  1  0.833  0.833  0.000  1.0
  Cu  Cu8  1  0.500  0.500  0.000  1.0
  Sb  Sb9  1  0.000  0.000  0.000  1.0
  As  As10  1  0.667  0.667  0.000  1.0
  As  As11  1  0.333  0.333  0.000  1.0
  S  S12  1  0.460  0.958  0.000  1.0
  S  S13  1  0.123  0.625  0.000  1.0
  S  S14  1  0.782  0.308  0.000  1.0
  S  S15  1  0.958  0.460  0.000  1.0
  S  S16  1  0.625  0.123  0.000  1.0
  S  S17  1  0.308  0.782  0.000  1.0
  S  S18  1  0.540  0.540  0.497  1.0
  S  S19  1  0.218  0.218  0.526  1.0
  S  S20  1  0.877  0.877  0.502  1.0
  S  S21  1  0.042  0.042  0.503  1.0
  S  S22  1  0.692  0.692  0.474  1.0
  S  S23  1  0.375  0.375  0.498  1.0
[/CIF]
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