The material structure described by Cu12Sb3AsS16 is Stannite-like structured and crystallizes in the orthorhombic Amm2 space group. There are five inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to two equivalent S(3) and two equivalent S(6) atoms to form CuS4 tetrahedra that share corners with two equivalent Sb(1)S4 tetrahedra, corners with two equivalent Sb(2)S4 tetrahedra, and corners with eight equivalent Cu(4)S4 tetrahedra. In the second Cu site, Cu(2) is bonded to one S(2), one S(4), and two equivalent S(5) atoms to form CuS4 tetrahedra that share  a cornercorner with one Sb(2)S4 tetrahedra,  a cornercorner with one As(1)S4 tetrahedra, corners with two equivalent Sb(1)S4 tetrahedra, corners with four equivalent Cu(4)S4 tetrahedra, and corners with four equivalent Cu(5)S4 tetrahedra. In the third Cu site, Cu(3) is bonded to two equivalent S(1) and two equivalent S(7) atoms to form CuS4 tetrahedra that share corners with two equivalent Sb(1)S4 tetrahedra, corners with two equivalent As(1)S4 tetrahedra, and corners with eight equivalent Cu(5)S4 tetrahedra. In the fourth Cu site, Cu(4) is bonded to one S(3), one S(4), one S(5), and one S(6) atom to form CuS4 tetrahedra that share  a cornercorner with one Cu(5)S4 tetrahedra, corners with two equivalent Cu(1)S4 tetrahedra, corners with two equivalent Cu(2)S4 tetrahedra, corners with two equivalent Sb(1)S4 tetrahedra, corners with two equivalent Sb(2)S4 tetrahedra, and corners with three equivalent Cu(4)S4 tetrahedra. In the fifth Cu site, Cu(5) is bonded to one S(1), one S(2), one S(5), and one S(7) atom to form CuS4 tetrahedra that share  a cornercorner with one Cu(4)S4 tetrahedra, corners with two equivalent Cu(2)S4 tetrahedra, corners with two equivalent Cu(3)S4 tetrahedra, corners with two equivalent Sb(1)S4 tetrahedra, corners with two equivalent As(1)S4 tetrahedra, and corners with three equivalent Cu(5)S4 tetrahedra. There are two inequivalent Sb sites. In the first Sb site, Sb(1) is bonded to one S(1), one S(3), and two equivalent S(5) atoms to form SbS4 tetrahedra that share  a cornercorner with one Cu(1)S4 tetrahedra,  a cornercorner with one Cu(3)S4 tetrahedra, corners with two equivalent Cu(2)S4 tetrahedra, corners with four equivalent Cu(4)S4 tetrahedra, and corners with four equivalent Cu(5)S4 tetrahedra. In the second Sb site, Sb(2) is bonded to two equivalent S(4) and two equivalent S(6) atoms to form SbS4 tetrahedra that share corners with two equivalent Cu(1)S4 tetrahedra, corners with two equivalent Cu(2)S4 tetrahedra, and corners with eight equivalent Cu(4)S4 tetrahedra. As(1) is bonded to two equivalent S(2) and two equivalent S(7) atoms to form AsS4 tetrahedra that share corners with two equivalent Cu(2)S4 tetrahedra, corners with two equivalent Cu(3)S4 tetrahedra, and corners with eight equivalent Cu(5)S4 tetrahedra. There are seven inequivalent S sites. In the first S site, S(1) is bonded to one Cu(3), two equivalent Cu(5), and one Sb(1) atom to form SCu3Sb tetrahedra that share  a cornercorner with one S(1)Cu3Sb tetrahedra,  a cornercorner with one S(3)Cu3Sb tetrahedra, corners with two equivalent S(2)Cu3As tetrahedra, corners with four equivalent S(7)Cu3As tetrahedra, and corners with four equivalent S(5)Cu3Sb tetrahedra. In the second S site, S(2) is bonded to one Cu(2), two equivalent Cu(5), and one As(1) atom to form SCu3As tetrahedra that share  a cornercorner with one S(2)Cu3As tetrahedra,  a cornercorner with one S(4)Cu3Sb tetrahedra, corners with two equivalent S(1)Cu3Sb tetrahedra, corners with four equivalent S(7)Cu3As tetrahedra, and corners with four equivalent S(5)Cu3Sb tetrahedra. In the third S site, S(3) is bonded to one Cu(1), two equivalent Cu(4), and one Sb(1) atom to form corner-sharing SCu3Sb tetrahedra. In the fourth S site, S(4) is bonded to one Cu(2), two equivalent Cu(4), and one Sb(2) atom to form SCu3Sb tetrahedra that share  a cornercorner with one S(2)Cu3As tetrahedra,  a cornercorner with one S(4)Cu3Sb tetrahedra, corners with two equivalent S(3)Cu3Sb tetrahedra, corners with four equivalent S(5)Cu3Sb tetrahedra, and corners with four equivalent S(6)Cu3Sb tetrahedra. In the fifth S site, S(5) is bonded to one Cu(2), one Cu(4), one Cu(5), and one Sb(1) atom to form SCu3Sb tetrahedra that share  a cornercorner with one S(7)Cu3As tetrahedra,  a cornercorner with one S(6)Cu3Sb tetrahedra, corners with two equivalent S(2)Cu3As tetrahedra, corners with two equivalent S(1)Cu3Sb tetrahedra, corners with two equivalent S(3)Cu3Sb tetrahedra, corners with two equivalent S(4)Cu3Sb tetrahedra, and corners with two equivalent S(5)Cu3Sb tetrahedra. In the sixth S site, S(6) is bonded to one Cu(1), two equivalent Cu(4), and one Sb(2) atom to form corner-sharing SCu3Sb tetrahedra. In the seventh S site, S(7) is bonded to one Cu(3), two equivalent Cu(5), and one As(1) atom to form SCu3As tetrahedra that share corners with two equivalent S(7)Cu3As tetrahedra, corners with two equivalent S(5)Cu3Sb tetrahedra, corners with four equivalent S(2)Cu3As tetrahedra, and corners with four equivalent S(1)Cu3Sb tetrahedra. is represented by the CIF card [CIF]
data_Cu12Sb3AsS16
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.574
_cell_length_b   6.574
_cell_length_c   15.276
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   109.117
_symmetry_Int_Tables_number   1
_cell_volume   623.831
_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  0.001  0.999  0.000  1.0
  Cu  Cu1  1  0.500  0.500  0.748  1.0
  Cu  Cu2  1  0.003  0.997  0.500  1.0
  Cu  Cu3  1  0.500  0.500  0.252  1.0
  Cu  Cu4  1  1.000  0.500  0.875  1.0
  Cu  Cu5  1  0.497  0.997  0.623  1.0
  Cu  Cu6  1  0.003  0.503  0.377  1.0
  Cu  Cu7  1  0.500  0.000  0.125  1.0
  Cu  Cu8  1  0.500  0.000  0.875  1.0
  Cu  Cu9  1  0.003  0.503  0.623  1.0
  Cu  Cu10  1  0.497  0.997  0.377  1.0
  Cu  Cu11  1  1.000  0.500  0.125  1.0
  Sb  Sb12  1  1.000  0.000  0.250  1.0
  Sb  Sb13  1  0.500  0.500  0.000  1.0
  Sb  Sb14  1  1.000  0.000  0.750  1.0
  As  As15  1  0.500  0.500  0.500  1.0
  S  S16  1  0.867  0.133  0.618  1.0
  S  S17  1  0.373  0.627  0.376  1.0
  S  S18  1  0.867  0.133  0.118  1.0
  S  S19  1  0.366  0.634  0.867  1.0
  S  S20  1  0.867  0.133  0.382  1.0
  S  S21  1  0.366  0.634  0.133  1.0
  S  S22  1  0.867  0.133  0.882  1.0
  S  S23  1  0.373  0.627  0.624  1.0
  S  S24  1  0.869  0.602  0.251  1.0
  S  S25  1  0.368  0.101  0.000  1.0
  S  S26  1  0.869  0.602  0.749  1.0
  S  S27  1  0.375  0.124  0.500  1.0
  S  S28  1  0.398  0.131  0.251  1.0
  S  S29  1  0.899  0.632  0.000  1.0
  S  S30  1  0.398  0.131  0.749  1.0
  S  S31  1  0.876  0.625  0.500  1.0
[/CIF]
.
The material structure described by Cu12Sb3AsS16 is Stannite-like structured and crystallizes in the orthorhombic Amm2 space group. There are five inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to two equivalent S(3) and two equivalent S(6) atoms to form CuS4 tetrahedra that share corners with two equivalent Sb(1)S4 tetrahedra, corners with two equivalent Sb(2)S4 tetrahedra, and corners with eight equivalent Cu(4)S4 tetrahedra. In the second Cu site, Cu(2) is bonded to one S(2), one S(4), and two equivalent S(5) atoms to form CuS4 tetrahedra that share  a cornercorner with one Sb(2)S4 tetrahedra,  a cornercorner with one As(1)S4 tetrahedra, corners with two equivalent Sb(1)S4 tetrahedra, corners with four equivalent Cu(4)S4 tetrahedra, and corners with four equivalent Cu(5)S4 tetrahedra. In the third Cu site, Cu(3) is bonded to two equivalent S(1) and two equivalent S(7) atoms to form CuS4 tetrahedra that share corners with two equivalent Sb(1)S4 tetrahedra, corners with two equivalent As(1)S4 tetrahedra, and corners with eight equivalent Cu(5)S4 tetrahedra. In the fourth Cu site, Cu(4) is bonded to one S(3), one S(4), one S(5), and one S(6) atom to form CuS4 tetrahedra that share  a cornercorner with one Cu(5)S4 tetrahedra, corners with two equivalent Cu(1)S4 tetrahedra, corners with two equivalent Cu(2)S4 tetrahedra, corners with two equivalent Sb(1)S4 tetrahedra, corners with two equivalent Sb(2)S4 tetrahedra, and corners with three equivalent Cu(4)S4 tetrahedra. In the fifth Cu site, Cu(5) is bonded to one S(1), one S(2), one S(5), and one S(7) atom to form CuS4 tetrahedra that share  a cornercorner with one Cu(4)S4 tetrahedra, corners with two equivalent Cu(2)S4 tetrahedra, corners with two equivalent Cu(3)S4 tetrahedra, corners with two equivalent Sb(1)S4 tetrahedra, corners with two equivalent As(1)S4 tetrahedra, and corners with three equivalent Cu(5)S4 tetrahedra. There are two inequivalent Sb sites. In the first Sb site, Sb(1) is bonded to one S(1), one S(3), and two equivalent S(5) atoms to form SbS4 tetrahedra that share  a cornercorner with one Cu(1)S4 tetrahedra,  a cornercorner with one Cu(3)S4 tetrahedra, corners with two equivalent Cu(2)S4 tetrahedra, corners with four equivalent Cu(4)S4 tetrahedra, and corners with four equivalent Cu(5)S4 tetrahedra. In the second Sb site, Sb(2) is bonded to two equivalent S(4) and two equivalent S(6) atoms to form SbS4 tetrahedra that share corners with two equivalent Cu(1)S4 tetrahedra, corners with two equivalent Cu(2)S4 tetrahedra, and corners with eight equivalent Cu(4)S4 tetrahedra. As(1) is bonded to two equivalent S(2) and two equivalent S(7) atoms to form AsS4 tetrahedra that share corners with two equivalent Cu(2)S4 tetrahedra, corners with two equivalent Cu(3)S4 tetrahedra, and corners with eight equivalent Cu(5)S4 tetrahedra. There are seven inequivalent S sites. In the first S site, S(1) is bonded to one Cu(3), two equivalent Cu(5), and one Sb(1) atom to form SCu3Sb tetrahedra that share  a cornercorner with one S(1)Cu3Sb tetrahedra,  a cornercorner with one S(3)Cu3Sb tetrahedra, corners with two equivalent S(2)Cu3As tetrahedra, corners with four equivalent S(7)Cu3As tetrahedra, and corners with four equivalent S(5)Cu3Sb tetrahedra. In the second S site, S(2) is bonded to one Cu(2), two equivalent Cu(5), and one As(1) atom to form SCu3As tetrahedra that share  a cornercorner with one S(2)Cu3As tetrahedra,  a cornercorner with one S(4)Cu3Sb tetrahedra, corners with two equivalent S(1)Cu3Sb tetrahedra, corners with four equivalent S(7)Cu3As tetrahedra, and corners with four equivalent S(5)Cu3Sb tetrahedra. In the third S site, S(3) is bonded to one Cu(1), two equivalent Cu(4), and one Sb(1) atom to form corner-sharing SCu3Sb tetrahedra. In the fourth S site, S(4) is bonded to one Cu(2), two equivalent Cu(4), and one Sb(2) atom to form SCu3Sb tetrahedra that share  a cornercorner with one S(2)Cu3As tetrahedra,  a cornercorner with one S(4)Cu3Sb tetrahedra, corners with two equivalent S(3)Cu3Sb tetrahedra, corners with four equivalent S(5)Cu3Sb tetrahedra, and corners with four equivalent S(6)Cu3Sb tetrahedra. In the fifth S site, S(5) is bonded to one Cu(2), one Cu(4), one Cu(5), and one Sb(1) atom to form SCu3Sb tetrahedra that share  a cornercorner with one S(7)Cu3As tetrahedra,  a cornercorner with one S(6)Cu3Sb tetrahedra, corners with two equivalent S(2)Cu3As tetrahedra, corners with two equivalent S(1)Cu3Sb tetrahedra, corners with two equivalent S(3)Cu3Sb tetrahedra, corners with two equivalent S(4)Cu3Sb tetrahedra, and corners with two equivalent S(5)Cu3Sb tetrahedra. In the sixth S site, S(6) is bonded to one Cu(1), two equivalent Cu(4), and one Sb(2) atom to form corner-sharing SCu3Sb tetrahedra. In the seventh S site, S(7) is bonded to one Cu(3), two equivalent Cu(5), and one As(1) atom to form SCu3As tetrahedra that share corners with two equivalent S(7)Cu3As tetrahedra, corners with two equivalent S(5)Cu3Sb tetrahedra, corners with four equivalent S(2)Cu3As tetrahedra, and corners with four equivalent S(1)Cu3Sb tetrahedra. is represented by the CIF card [CIF]
data_Cu12Sb3AsS16
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.574
_cell_length_b   6.574
_cell_length_c   15.276
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   109.117
_symmetry_Int_Tables_number   1
_cell_volume   623.831
_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  0.001  0.999  0.000  1.0
  Cu  Cu1  1  0.500  0.500  0.748  1.0
  Cu  Cu2  1  0.003  0.997  0.500  1.0
  Cu  Cu3  1  0.500  0.500  0.252  1.0
  Cu  Cu4  1  1.000  0.500  0.875  1.0
  Cu  Cu5  1  0.497  0.997  0.623  1.0
  Cu  Cu6  1  0.003  0.503  0.377  1.0
  Cu  Cu7  1  0.500  0.000  0.125  1.0
  Cu  Cu8  1  0.500  0.000  0.875  1.0
  Cu  Cu9  1  0.003  0.503  0.623  1.0
  Cu  Cu10  1  0.497  0.997  0.377  1.0
  Cu  Cu11  1  1.000  0.500  0.125  1.0
  Sb  Sb12  1  1.000  0.000  0.250  1.0
  Sb  Sb13  1  0.500  0.500  0.000  1.0
  Sb  Sb14  1  1.000  0.000  0.750  1.0
  As  As15  1  0.500  0.500  0.500  1.0
  S  S16  1  0.867  0.133  0.618  1.0
  S  S17  1  0.373  0.627  0.376  1.0
  S  S18  1  0.867  0.133  0.118  1.0
  S  S19  1  0.366  0.634  0.867  1.0
  S  S20  1  0.867  0.133  0.382  1.0
  S  S21  1  0.366  0.634  0.133  1.0
  S  S22  1  0.867  0.133  0.882  1.0
  S  S23  1  0.373  0.627  0.624  1.0
  S  S24  1  0.869  0.602  0.251  1.0
  S  S25  1  0.368  0.101  0.000  1.0
  S  S26  1  0.869  0.602  0.749  1.0
  S  S27  1  0.375  0.124  0.500  1.0
  S  S28  1  0.398  0.131  0.251  1.0
  S  S29  1  0.899  0.632  0.000  1.0
  S  S30  1  0.398  0.131  0.749  1.0
  S  S31  1  0.876  0.625  0.500  1.0
[/CIF]
.