The material described by AgPbBi3S6 crystallizes in the orthorhombic Cmc2_1 space group. Ag(1) is bonded in a distorted see-saw-like geometry to one S(1), one S(4), and two equivalent S(6) atoms. Pb(1) is bonded in a 4-coordinate geometry to two equivalent S(4) and two equivalent S(6) atoms. There are three inequivalent Bi sites. In the first Bi site, Bi(1) is bonded to one S(3), one S(5), two equivalent S(1), and two equivalent S(2) atoms to form BiS6 octahedra that share corners with four equivalent Bi(3)S5 square pyramids, edges with two equivalent Bi(1)S6 octahedra, and  an edgeedge with one Bi(3)S5 square pyramid. In the second Bi site, Bi(2) is bonded in a 6-coordinate geometry to one S(2), one S(6), two equivalent S(1), and two equivalent S(3) atoms. In the third Bi site, Bi(3) is bonded to one S(4), two equivalent S(2), and two equivalent S(5) atoms to form BiS5 square pyramids that share corners with four equivalent Bi(1)S6 octahedra,  an edgeedge with one Bi(1)S6 octahedra, and edges with two equivalent Bi(3)S5 square pyramids. The corner-sharing octahedral tilt angles range from 3-80°. There are six inequivalent S sites. In the first S site, S(1) is bonded in a 5-coordinate geometry to one Ag(1), two equivalent Bi(1), and two equivalent Bi(2) atoms. In the second S site, S(2) is bonded to one Bi(2), two equivalent Bi(1), and two equivalent Bi(3) atoms to form distorted SBi5 square pyramids that share  a cornercorner with one S(6)Ag2BiPb2 square pyramid, corners with two equivalent S(4)AgBiPb2 tetrahedra, and edges with two equivalent S(2)Bi5 square pyramids. In the third S site, S(3) is bonded in a 3-coordinate geometry to one Bi(1) and two equivalent Bi(2) atoms. In the fourth S site, S(4) is bonded to one Ag(1), two equivalent Pb(1), and one Bi(3) atom to form distorted SAgBiPb2 tetrahedra that share corners with two equivalent S(2)Bi5 square pyramids, corners with four equivalent S(6)Ag2BiPb2 square pyramids, corners with two equivalent S(4)AgBiPb2 tetrahedra, and  an edgeedge with one S(6)Ag2BiPb2 square pyramid. In the fifth S site, S(5) is bonded in a distorted trigonal non-coplanar geometry to one Bi(1) and two equivalent Bi(3) atoms. In the sixth S site, S(6) is bonded to two equivalent Ag(1), two equivalent Pb(1), and one Bi(2) atom to form distorted SAg2BiPb2 square pyramids that share  a cornercorner with one S(2)Bi5 square pyramid, corners with four equivalent S(4)AgBiPb2 tetrahedra, edges with two equivalent S(6)Ag2BiPb2 square pyramids, and  an edgeedge with one S(4)AgBiPb2 tetrahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_AgBi3PbS6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.166
_cell_length_b   7.166
_cell_length_c   20.001
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   146.586
_symmetry_Int_Tables_number   1
_cell_volume   565.621
_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
  Ag  Ag0  1  0.061  0.939  0.140  1.0
  Ag  Ag1  1  0.939  0.061  0.640  1.0
  Bi  Bi2  1  0.370  0.630  0.457  1.0
  Bi  Bi3  1  0.644  0.356  0.555  1.0
  Bi  Bi4  1  0.356  0.644  0.055  1.0
  Bi  Bi5  1  0.630  0.370  0.957  1.0
  Bi  Bi6  1  0.900  0.100  0.859  1.0
  Bi  Bi7  1  0.100  0.900  0.359  1.0
  Pb  Pb8  1  0.823  0.177  0.243  1.0
  Pb  Pb9  1  0.177  0.823  0.743  1.0
  S  S10  1  0.984  0.016  0.507  1.0
  S  S11  1  0.016  0.984  0.007  1.0
  S  S12  1  0.738  0.262  0.405  1.0
  S  S13  1  0.261  0.739  0.590  1.0
  S  S14  1  0.739  0.261  0.090  1.0
  S  S15  1  0.262  0.738  0.905  1.0
  S  S16  1  0.175  0.825  0.240  1.0
  S  S17  1  0.825  0.175  0.740  1.0
  S  S18  1  0.464  0.536  0.337  1.0
  S  S19  1  0.556  0.444  0.668  1.0
  S  S20  1  0.444  0.556  0.168  1.0
  S  S21  1  0.536  0.464  0.837  1.0
[/CIF]
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The material described by AgPbBi3S6 crystallizes in the orthorhombic Cmc2_1 space group. Ag(1) is bonded in a distorted see-saw-like geometry to one S(1), one S(4), and two equivalent S(6) atoms. Pb(1) is bonded in a 4-coordinate geometry to two equivalent S(4) and two equivalent S(6) atoms. There are three inequivalent Bi sites. In the first Bi site, Bi(1) is bonded to one S(3), one S(5), two equivalent S(1), and two equivalent S(2) atoms to form BiS6 octahedra that share corners with four equivalent Bi(3)S5 square pyramids, edges with two equivalent Bi(1)S6 octahedra, and  an edgeedge with one Bi(3)S5 square pyramid. In the second Bi site, Bi(2) is bonded in a 6-coordinate geometry to one S(2), one S(6), two equivalent S(1), and two equivalent S(3) atoms. In the third Bi site, Bi(3) is bonded to one S(4), two equivalent S(2), and two equivalent S(5) atoms to form BiS5 square pyramids that share corners with four equivalent Bi(1)S6 octahedra,  an edgeedge with one Bi(1)S6 octahedra, and edges with two equivalent Bi(3)S5 square pyramids. The corner-sharing octahedral tilt angles range from 3-80°. There are six inequivalent S sites. In the first S site, S(1) is bonded in a 5-coordinate geometry to one Ag(1), two equivalent Bi(1), and two equivalent Bi(2) atoms. In the second S site, S(2) is bonded to one Bi(2), two equivalent Bi(1), and two equivalent Bi(3) atoms to form distorted SBi5 square pyramids that share  a cornercorner with one S(6)Ag2BiPb2 square pyramid, corners with two equivalent S(4)AgBiPb2 tetrahedra, and edges with two equivalent S(2)Bi5 square pyramids. In the third S site, S(3) is bonded in a 3-coordinate geometry to one Bi(1) and two equivalent Bi(2) atoms. In the fourth S site, S(4) is bonded to one Ag(1), two equivalent Pb(1), and one Bi(3) atom to form distorted SAgBiPb2 tetrahedra that share corners with two equivalent S(2)Bi5 square pyramids, corners with four equivalent S(6)Ag2BiPb2 square pyramids, corners with two equivalent S(4)AgBiPb2 tetrahedra, and  an edgeedge with one S(6)Ag2BiPb2 square pyramid. In the fifth S site, S(5) is bonded in a distorted trigonal non-coplanar geometry to one Bi(1) and two equivalent Bi(3) atoms. In the sixth S site, S(6) is bonded to two equivalent Ag(1), two equivalent Pb(1), and one Bi(2) atom to form distorted SAg2BiPb2 square pyramids that share  a cornercorner with one S(2)Bi5 square pyramid, corners with four equivalent S(4)AgBiPb2 tetrahedra, edges with two equivalent S(6)Ag2BiPb2 square pyramids, and  an edgeedge with one S(4)AgBiPb2 tetrahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_AgBi3PbS6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.166
_cell_length_b   7.166
_cell_length_c   20.001
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   146.586
_symmetry_Int_Tables_number   1
_cell_volume   565.621
_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
  Ag  Ag0  1  0.061  0.939  0.140  1.0
  Ag  Ag1  1  0.939  0.061  0.640  1.0
  Bi  Bi2  1  0.370  0.630  0.457  1.0
  Bi  Bi3  1  0.644  0.356  0.555  1.0
  Bi  Bi4  1  0.356  0.644  0.055  1.0
  Bi  Bi5  1  0.630  0.370  0.957  1.0
  Bi  Bi6  1  0.900  0.100  0.859  1.0
  Bi  Bi7  1  0.100  0.900  0.359  1.0
  Pb  Pb8  1  0.823  0.177  0.243  1.0
  Pb  Pb9  1  0.177  0.823  0.743  1.0
  S  S10  1  0.984  0.016  0.507  1.0
  S  S11  1  0.016  0.984  0.007  1.0
  S  S12  1  0.738  0.262  0.405  1.0
  S  S13  1  0.261  0.739  0.590  1.0
  S  S14  1  0.739  0.261  0.090  1.0
  S  S15  1  0.262  0.738  0.905  1.0
  S  S16  1  0.175  0.825  0.240  1.0
  S  S17  1  0.825  0.175  0.740  1.0
  S  S18  1  0.464  0.536  0.337  1.0
  S  S19  1  0.556  0.444  0.668  1.0
  S  S20  1  0.444  0.556  0.168  1.0
  S  S21  1  0.536  0.464  0.837  1.0
[/CIF]
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