The crystal structure described by PbCuBiS3 crystallizes in the orthorhombic Pnma space group. Cu(1) is bonded to one S(1), one S(3), and two equivalent S(2) atoms to form distorted CuS4 tetrahedra that share corners with three equivalent Bi(1)S6 octahedra, corners with two equivalent Cu(1)S4 tetrahedra, and edges with two equivalent Bi(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 14-88°. Pb(1) is bonded in a 5-coordinate geometry to two equivalent S(2) and three equivalent S(3) atoms. Bi(1) is bonded to one S(2), two equivalent S(3), and three equivalent S(1) atoms to form distorted BiS6 octahedra that share corners with three equivalent Cu(1)S4 tetrahedra, edges with four equivalent Bi(1)S6 octahedra, and edges with two equivalent Cu(1)S4 tetrahedra. There are three inequivalent S sites. In the first S site, S(1) is bonded in a 4-coordinate geometry to one Cu(1) and three equivalent Bi(1) atoms. In the second S site, S(2) is bonded in a 5-coordinate geometry to two equivalent Cu(1), two equivalent Pb(1), and one Bi(1) atom. In the third S site, S(3) is bonded in a 6-coordinate geometry to one Cu(1), three equivalent Pb(1), and two equivalent Bi(1) atoms. is represented by the CIF file [CIF]
data_CuBiPbS3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.065
_cell_length_b   11.335
_cell_length_c   11.851
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   546.073
_cell_formula_units_Z   4
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  0.750  0.792  0.766  1.0
  Cu  Cu1  1  0.750  0.708  0.266  1.0
  Cu  Cu2  1  0.250  0.292  0.734  1.0
  Cu  Cu3  1  0.250  0.208  0.234  1.0
  Bi  Bi4  1  0.750  0.317  0.983  1.0
  Bi  Bi5  1  0.250  0.817  0.517  1.0
  Bi  Bi6  1  0.250  0.683  0.017  1.0
  Bi  Bi7  1  0.750  0.183  0.483  1.0
  Pb  Pb8  1  0.250  0.011  0.833  1.0
  Pb  Pb9  1  0.750  0.511  0.667  1.0
  Pb  Pb10  1  0.750  0.989  0.167  1.0
  Pb  Pb11  1  0.250  0.489  0.333  1.0
  S  S12  1  0.250  0.443  0.878  1.0
  S  S13  1  0.750  0.201  0.785  1.0
  S  S14  1  0.250  0.057  0.378  1.0
  S  S15  1  0.750  0.943  0.622  1.0
  S  S16  1  0.250  0.356  0.547  1.0
  S  S17  1  0.250  0.799  0.215  1.0
  S  S18  1  0.750  0.299  0.285  1.0
  S  S19  1  0.250  0.701  0.715  1.0
  S  S20  1  0.750  0.557  0.122  1.0
  S  S21  1  0.750  0.856  0.953  1.0
  S  S22  1  0.250  0.144  0.047  1.0
  S  S23  1  0.750  0.644  0.453  1.0
[/CIF]
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The crystal structure described by PbCuBiS3 crystallizes in the orthorhombic Pnma space group. Cu(1) is bonded to one S(1), one S(3), and two equivalent S(2) atoms to form distorted CuS4 tetrahedra that share corners with three equivalent Bi(1)S6 octahedra, corners with two equivalent Cu(1)S4 tetrahedra, and edges with two equivalent Bi(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 14-88°. Pb(1) is bonded in a 5-coordinate geometry to two equivalent S(2) and three equivalent S(3) atoms. Bi(1) is bonded to one S(2), two equivalent S(3), and three equivalent S(1) atoms to form distorted BiS6 octahedra that share corners with three equivalent Cu(1)S4 tetrahedra, edges with four equivalent Bi(1)S6 octahedra, and edges with two equivalent Cu(1)S4 tetrahedra. There are three inequivalent S sites. In the first S site, S(1) is bonded in a 4-coordinate geometry to one Cu(1) and three equivalent Bi(1) atoms. In the second S site, S(2) is bonded in a 5-coordinate geometry to two equivalent Cu(1), two equivalent Pb(1), and one Bi(1) atom. In the third S site, S(3) is bonded in a 6-coordinate geometry to one Cu(1), three equivalent Pb(1), and two equivalent Bi(1) atoms. is represented by the CIF file [CIF]
data_CuBiPbS3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.065
_cell_length_b   11.335
_cell_length_c   11.851
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   546.073
_cell_formula_units_Z   4
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  0.750  0.792  0.766  1.0
  Cu  Cu1  1  0.750  0.708  0.266  1.0
  Cu  Cu2  1  0.250  0.292  0.734  1.0
  Cu  Cu3  1  0.250  0.208  0.234  1.0
  Bi  Bi4  1  0.750  0.317  0.983  1.0
  Bi  Bi5  1  0.250  0.817  0.517  1.0
  Bi  Bi6  1  0.250  0.683  0.017  1.0
  Bi  Bi7  1  0.750  0.183  0.483  1.0
  Pb  Pb8  1  0.250  0.011  0.833  1.0
  Pb  Pb9  1  0.750  0.511  0.667  1.0
  Pb  Pb10  1  0.750  0.989  0.167  1.0
  Pb  Pb11  1  0.250  0.489  0.333  1.0
  S  S12  1  0.250  0.443  0.878  1.0
  S  S13  1  0.750  0.201  0.785  1.0
  S  S14  1  0.250  0.057  0.378  1.0
  S  S15  1  0.750  0.943  0.622  1.0
  S  S16  1  0.250  0.356  0.547  1.0
  S  S17  1  0.250  0.799  0.215  1.0
  S  S18  1  0.750  0.299  0.285  1.0
  S  S19  1  0.250  0.701  0.715  1.0
  S  S20  1  0.750  0.557  0.122  1.0
  S  S21  1  0.750  0.856  0.953  1.0
  S  S22  1  0.250  0.144  0.047  1.0
  S  S23  1  0.750  0.644  0.453  1.0
[/CIF]
.