The material described by CuPbBi3S6 crystallizes in the orthorhombic Pmc2_1 space group. Cu(1) is bonded to one Pb(1), one S(4), one S(5), and two equivalent S(3) atoms to form CuPbS4 tetrahedra that share  a cornercorner with one Bi(1)S6 octahedra,  a cornercorner with one S(5)CuBi4Pb octahedra, corners with two equivalent Bi(2)S6 octahedra, corners with two equivalent Bi(3)S5 square pyramids, corners with two equivalent S(2)Bi3Pb2 square pyramids, corners with two equivalent Cu(1)PbS4 tetrahedra, and edges with two equivalent Bi(2)S6 octahedra. The corner-sharing octahedral tilt angles range from 14-98°. Pb(1) is bonded in a 8-coordinate geometry to one Cu(1), one S(5), two equivalent S(1), two equivalent S(2), and two equivalent S(3) atoms. There are three inequivalent Bi sites. In the first Bi site, Bi(1) is bonded to one S(4), one S(6), two equivalent S(1), and two equivalent S(2) atoms to form distorted BiS6 octahedra that share  a cornercorner with one Cu(1)PbS4 tetrahedra, edges with two equivalent Bi(1)S6 octahedra, edges with two equivalent Bi(2)S6 octahedra, and edges with two equivalent Bi(3)S5 square pyramids. In the second Bi site, Bi(2) is bonded to one S(1), one S(3), two equivalent S(4), and two equivalent S(5) atoms to form distorted BiS6 octahedra that share corners with two equivalent Bi(3)S5 square pyramids, corners with two equivalent Cu(1)PbS4 tetrahedra, edges with two equivalent Bi(1)S6 octahedra, edges with two equivalent Bi(2)S6 octahedra,  an edgeedge with one Bi(3)S5 square pyramid, and edges with two equivalent Cu(1)PbS4 tetrahedra. In the third Bi site, Bi(3) is bonded to one S(2), two equivalent S(5), and two equivalent S(6) atoms to form BiS5 square pyramids that share corners with two equivalent Bi(2)S6 octahedra, corners with two equivalent Cu(1)PbS4 tetrahedra,  an edgeedge with one Bi(2)S6 octahedra, edges with two equivalent Bi(1)S6 octahedra, and edges with two equivalent Bi(3)S5 square pyramids. The corner-sharing octahedral tilt angles are 10°. There are six inequivalent S sites. In the first S site, S(1) is bonded in a 5-coordinate geometry to two equivalent Pb(1), one Bi(2), and two equivalent Bi(1) atoms. In the second S site, S(2) is bonded to two equivalent Pb(1), one Bi(3), and two equivalent Bi(1) atoms to form distorted SBi3Pb2 square pyramids that share corners with two equivalent Cu(1)PbS4 tetrahedra, edges with two equivalent S(5)CuBi4Pb octahedra, and edges with two equivalent S(2)Bi3Pb2 square pyramids. In the third S site, S(3) is bonded in a 5-coordinate geometry to two equivalent Cu(1), two equivalent Pb(1), and one Bi(2) atom. In the fourth S site, S(4) is bonded in a distorted rectangular see-saw-like geometry to one Cu(1), one Bi(1), and two equivalent Bi(2) atoms. In the fifth S site, S(5) is bonded to one Cu(1), one Pb(1), two equivalent Bi(2), and two equivalent Bi(3) atoms to form distorted SCuBi4Pb octahedra that share  a cornercorner with one Cu(1)PbS4 tetrahedra, edges with two equivalent S(5)CuBi4Pb octahedra, and edges with two equivalent S(2)Bi3Pb2 square pyramids. In the sixth S site, S(6) is bonded in a distorted T-shaped geometry to one Bi(1) and two equivalent Bi(3) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_CuBi3PbS6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.042
_cell_length_b   11.159
_cell_length_c   11.808
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   532.575
_cell_formula_units_Z   2
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  0.000  0.461  0.639  1.0
  Cu  Cu1  1  0.000  0.539  0.139  1.0
  Bi  Bi2  1  0.000  0.922  0.427  1.0
  Bi  Bi3  1  0.000  0.078  0.927  1.0
  Bi  Bi4  1  0.500  0.565  0.394  1.0
  Bi  Bi5  1  0.500  0.435  0.894  1.0
  Bi  Bi6  1  0.500  0.213  0.562  1.0
  Bi  Bi7  1  0.500  0.787  0.062  1.0
  Pb  Pb8  1  0.000  0.253  0.234  1.0
  Pb  Pb9  1  0.000  0.747  0.734  1.0
  S  S10  1  0.500  0.799  0.529  1.0
  S  S11  1  0.500  0.201  0.029  1.0
  S  S12  1  0.500  0.107  0.364  1.0
  S  S13  1  0.500  0.893  0.864  1.0
  S  S14  1  0.500  0.449  0.193  1.0
  S  S15  1  0.500  0.551  0.693  1.0
  S  S16  1  0.000  0.689  0.289  1.0
  S  S17  1  0.000  0.311  0.789  1.0
  S  S18  1  0.000  0.378  0.459  1.0
  S  S19  1  0.000  0.622  0.959  1.0
  S  S20  1  0.000  0.056  0.621  1.0
  S  S21  1  0.000  0.944  0.121  1.0
[/CIF]
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The material described by CuPbBi3S6 crystallizes in the orthorhombic Pmc2_1 space group. Cu(1) is bonded to one Pb(1), one S(4), one S(5), and two equivalent S(3) atoms to form CuPbS4 tetrahedra that share  a cornercorner with one Bi(1)S6 octahedra,  a cornercorner with one S(5)CuBi4Pb octahedra, corners with two equivalent Bi(2)S6 octahedra, corners with two equivalent Bi(3)S5 square pyramids, corners with two equivalent S(2)Bi3Pb2 square pyramids, corners with two equivalent Cu(1)PbS4 tetrahedra, and edges with two equivalent Bi(2)S6 octahedra. The corner-sharing octahedral tilt angles range from 14-98°. Pb(1) is bonded in a 8-coordinate geometry to one Cu(1), one S(5), two equivalent S(1), two equivalent S(2), and two equivalent S(3) atoms. There are three inequivalent Bi sites. In the first Bi site, Bi(1) is bonded to one S(4), one S(6), two equivalent S(1), and two equivalent S(2) atoms to form distorted BiS6 octahedra that share  a cornercorner with one Cu(1)PbS4 tetrahedra, edges with two equivalent Bi(1)S6 octahedra, edges with two equivalent Bi(2)S6 octahedra, and edges with two equivalent Bi(3)S5 square pyramids. In the second Bi site, Bi(2) is bonded to one S(1), one S(3), two equivalent S(4), and two equivalent S(5) atoms to form distorted BiS6 octahedra that share corners with two equivalent Bi(3)S5 square pyramids, corners with two equivalent Cu(1)PbS4 tetrahedra, edges with two equivalent Bi(1)S6 octahedra, edges with two equivalent Bi(2)S6 octahedra,  an edgeedge with one Bi(3)S5 square pyramid, and edges with two equivalent Cu(1)PbS4 tetrahedra. In the third Bi site, Bi(3) is bonded to one S(2), two equivalent S(5), and two equivalent S(6) atoms to form BiS5 square pyramids that share corners with two equivalent Bi(2)S6 octahedra, corners with two equivalent Cu(1)PbS4 tetrahedra,  an edgeedge with one Bi(2)S6 octahedra, edges with two equivalent Bi(1)S6 octahedra, and edges with two equivalent Bi(3)S5 square pyramids. The corner-sharing octahedral tilt angles are 10°. There are six inequivalent S sites. In the first S site, S(1) is bonded in a 5-coordinate geometry to two equivalent Pb(1), one Bi(2), and two equivalent Bi(1) atoms. In the second S site, S(2) is bonded to two equivalent Pb(1), one Bi(3), and two equivalent Bi(1) atoms to form distorted SBi3Pb2 square pyramids that share corners with two equivalent Cu(1)PbS4 tetrahedra, edges with two equivalent S(5)CuBi4Pb octahedra, and edges with two equivalent S(2)Bi3Pb2 square pyramids. In the third S site, S(3) is bonded in a 5-coordinate geometry to two equivalent Cu(1), two equivalent Pb(1), and one Bi(2) atom. In the fourth S site, S(4) is bonded in a distorted rectangular see-saw-like geometry to one Cu(1), one Bi(1), and two equivalent Bi(2) atoms. In the fifth S site, S(5) is bonded to one Cu(1), one Pb(1), two equivalent Bi(2), and two equivalent Bi(3) atoms to form distorted SCuBi4Pb octahedra that share  a cornercorner with one Cu(1)PbS4 tetrahedra, edges with two equivalent S(5)CuBi4Pb octahedra, and edges with two equivalent S(2)Bi3Pb2 square pyramids. In the sixth S site, S(6) is bonded in a distorted T-shaped geometry to one Bi(1) and two equivalent Bi(3) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_CuBi3PbS6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.042
_cell_length_b   11.159
_cell_length_c   11.808
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   532.575
_cell_formula_units_Z   2
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  0.000  0.461  0.639  1.0
  Cu  Cu1  1  0.000  0.539  0.139  1.0
  Bi  Bi2  1  0.000  0.922  0.427  1.0
  Bi  Bi3  1  0.000  0.078  0.927  1.0
  Bi  Bi4  1  0.500  0.565  0.394  1.0
  Bi  Bi5  1  0.500  0.435  0.894  1.0
  Bi  Bi6  1  0.500  0.213  0.562  1.0
  Bi  Bi7  1  0.500  0.787  0.062  1.0
  Pb  Pb8  1  0.000  0.253  0.234  1.0
  Pb  Pb9  1  0.000  0.747  0.734  1.0
  S  S10  1  0.500  0.799  0.529  1.0
  S  S11  1  0.500  0.201  0.029  1.0
  S  S12  1  0.500  0.107  0.364  1.0
  S  S13  1  0.500  0.893  0.864  1.0
  S  S14  1  0.500  0.449  0.193  1.0
  S  S15  1  0.500  0.551  0.693  1.0
  S  S16  1  0.000  0.689  0.289  1.0
  S  S17  1  0.000  0.311  0.789  1.0
  S  S18  1  0.000  0.378  0.459  1.0
  S  S19  1  0.000  0.622  0.959  1.0
  S  S20  1  0.000  0.056  0.621  1.0
  S  S21  1  0.000  0.944  0.121  1.0
[/CIF]
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