The material described by CuPbBi3S6 crystallizes in the orthorhombic Pmc2_1 space group. Cu(1) is bonded to one S(3), one S(5), and two equivalent S(2) atoms to form CuS4 tetrahedra that share corners with two equivalent Bi(2)S6 pentagonal pyramids, corners with three equivalent Bi(3)S5 square pyramids, corners with two equivalent Cu(1)S4 tetrahedra, edges with two equivalent Bi(2)S6 pentagonal pyramids, and  an edgeedge with one Bi(3)S5 square pyramid. Pb(1) is bonded in a 3-coordinate geometry to one S(4) and two equivalent S(1) atoms. There are three inequivalent Bi sites. In the first Bi site, Bi(1) is bonded in a 6-coordinate geometry to one S(1), one S(5), two equivalent S(4), and two equivalent S(6) atoms. In the second Bi site, Bi(2) is bonded to one S(2), one S(6), two equivalent S(3), and two equivalent S(5) atoms to form distorted BiS6 pentagonal pyramids that share corners with two equivalent Cu(1)S4 tetrahedra, edges with two equivalent Bi(2)S6 pentagonal pyramids, edges with two equivalent Bi(3)S5 square pyramids, and edges with two equivalent Cu(1)S4 tetrahedra. In the third Bi site, Bi(3) is bonded to one S(3), two equivalent S(2), and two equivalent S(4) atoms to form distorted BiS5 square pyramids that share corners with three equivalent Cu(1)S4 tetrahedra, edges with two equivalent Bi(2)S6 pentagonal pyramids, edges with two equivalent Bi(3)S5 square pyramids, and  an edgeedge with one Cu(1)S4 tetrahedra. There are six inequivalent S sites. In the first S site, S(1) is bonded in a distorted trigonal non-coplanar geometry to two equivalent Pb(1) and one Bi(1) atom. In the second S site, S(2) is bonded to two equivalent Cu(1), one Bi(2), and two equivalent Bi(3) atoms to form distorted SCu2Bi3 square pyramids that share corners with two equivalent S(4)Bi4Pb square pyramids,  an edgeedge with one S(4)Bi4Pb square pyramid, and edges with two equivalent S(2)Cu2Bi3 square pyramids. In the third S site, S(3) is bonded in a distorted rectangular see-saw-like geometry to one Cu(1), one Bi(3), and two equivalent Bi(2) atoms. In the fourth S site, S(4) is bonded to one Pb(1), two equivalent Bi(1), and two equivalent Bi(3) atoms to form distorted SBi4Pb square pyramids that share corners with two equivalent S(2)Cu2Bi3 square pyramids,  an edgeedge with one S(2)Cu2Bi3 square pyramid, and edges with two equivalent S(4)Bi4Pb square pyramids. In the fifth S site, S(5) is bonded in a 3-coordinate geometry to one Cu(1), one Bi(1), and two equivalent Bi(2) atoms. In the sixth S site, S(6) is bonded in a trigonal non-coplanar geometry to one Bi(2) and two equivalent Bi(1) atoms. is represented by the CIF file [CIF]
data_CuBi3PbS6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.055
_cell_length_b   11.369
_cell_length_c   11.687
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   538.789
_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  0.042  0.736  1.0
  Cu  Cu1  1  0.000  0.958  0.236  1.0
  Bi  Bi2  1  0.000  0.572  0.525  1.0
  Bi  Bi3  1  0.000  0.428  0.025  1.0
  Bi  Bi4  1  0.500  0.926  0.485  1.0
  Bi  Bi5  1  0.500  0.074  0.985  1.0
  Bi  Bi6  1  0.000  0.763  0.849  1.0
  Bi  Bi7  1  0.000  0.237  0.349  1.0
  Pb  Pb8  1  0.500  0.714  0.171  1.0
  Pb  Pb9  1  0.500  0.286  0.671  1.0
  S  S10  1  0.000  0.450  0.714  1.0
  S  S11  1  0.000  0.550  0.214  1.0
  S  S12  1  0.500  0.053  0.279  1.0
  S  S13  1  0.500  0.947  0.779  1.0
  S  S14  1  0.000  0.106  0.541  1.0
  S  S15  1  0.000  0.894  0.041  1.0
  S  S16  1  0.500  0.375  0.441  1.0
  S  S17  1  0.500  0.625  0.941  1.0
  S  S18  1  0.000  0.190  0.875  1.0
  S  S19  1  0.000  0.810  0.375  1.0
  S  S20  1  0.500  0.302  0.114  1.0
  S  S21  1  0.500  0.698  0.614  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 S(3), one S(5), and two equivalent S(2) atoms to form CuS4 tetrahedra that share corners with two equivalent Bi(2)S6 pentagonal pyramids, corners with three equivalent Bi(3)S5 square pyramids, corners with two equivalent Cu(1)S4 tetrahedra, edges with two equivalent Bi(2)S6 pentagonal pyramids, and  an edgeedge with one Bi(3)S5 square pyramid. Pb(1) is bonded in a 3-coordinate geometry to one S(4) and two equivalent S(1) atoms. There are three inequivalent Bi sites. In the first Bi site, Bi(1) is bonded in a 6-coordinate geometry to one S(1), one S(5), two equivalent S(4), and two equivalent S(6) atoms. In the second Bi site, Bi(2) is bonded to one S(2), one S(6), two equivalent S(3), and two equivalent S(5) atoms to form distorted BiS6 pentagonal pyramids that share corners with two equivalent Cu(1)S4 tetrahedra, edges with two equivalent Bi(2)S6 pentagonal pyramids, edges with two equivalent Bi(3)S5 square pyramids, and edges with two equivalent Cu(1)S4 tetrahedra. In the third Bi site, Bi(3) is bonded to one S(3), two equivalent S(2), and two equivalent S(4) atoms to form distorted BiS5 square pyramids that share corners with three equivalent Cu(1)S4 tetrahedra, edges with two equivalent Bi(2)S6 pentagonal pyramids, edges with two equivalent Bi(3)S5 square pyramids, and  an edgeedge with one Cu(1)S4 tetrahedra. There are six inequivalent S sites. In the first S site, S(1) is bonded in a distorted trigonal non-coplanar geometry to two equivalent Pb(1) and one Bi(1) atom. In the second S site, S(2) is bonded to two equivalent Cu(1), one Bi(2), and two equivalent Bi(3) atoms to form distorted SCu2Bi3 square pyramids that share corners with two equivalent S(4)Bi4Pb square pyramids,  an edgeedge with one S(4)Bi4Pb square pyramid, and edges with two equivalent S(2)Cu2Bi3 square pyramids. In the third S site, S(3) is bonded in a distorted rectangular see-saw-like geometry to one Cu(1), one Bi(3), and two equivalent Bi(2) atoms. In the fourth S site, S(4) is bonded to one Pb(1), two equivalent Bi(1), and two equivalent Bi(3) atoms to form distorted SBi4Pb square pyramids that share corners with two equivalent S(2)Cu2Bi3 square pyramids,  an edgeedge with one S(2)Cu2Bi3 square pyramid, and edges with two equivalent S(4)Bi4Pb square pyramids. In the fifth S site, S(5) is bonded in a 3-coordinate geometry to one Cu(1), one Bi(1), and two equivalent Bi(2) atoms. In the sixth S site, S(6) is bonded in a trigonal non-coplanar geometry to one Bi(2) and two equivalent Bi(1) atoms. is represented by the CIF file [CIF]
data_CuBi3PbS6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.055
_cell_length_b   11.369
_cell_length_c   11.687
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   538.789
_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  0.042  0.736  1.0
  Cu  Cu1  1  0.000  0.958  0.236  1.0
  Bi  Bi2  1  0.000  0.572  0.525  1.0
  Bi  Bi3  1  0.000  0.428  0.025  1.0
  Bi  Bi4  1  0.500  0.926  0.485  1.0
  Bi  Bi5  1  0.500  0.074  0.985  1.0
  Bi  Bi6  1  0.000  0.763  0.849  1.0
  Bi  Bi7  1  0.000  0.237  0.349  1.0
  Pb  Pb8  1  0.500  0.714  0.171  1.0
  Pb  Pb9  1  0.500  0.286  0.671  1.0
  S  S10  1  0.000  0.450  0.714  1.0
  S  S11  1  0.000  0.550  0.214  1.0
  S  S12  1  0.500  0.053  0.279  1.0
  S  S13  1  0.500  0.947  0.779  1.0
  S  S14  1  0.000  0.106  0.541  1.0
  S  S15  1  0.000  0.894  0.041  1.0
  S  S16  1  0.500  0.375  0.441  1.0
  S  S17  1  0.500  0.625  0.941  1.0
  S  S18  1  0.000  0.190  0.875  1.0
  S  S19  1  0.000  0.810  0.375  1.0
  S  S20  1  0.500  0.302  0.114  1.0
  S  S21  1  0.500  0.698  0.614  1.0
[/CIF]
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