The crystal structure described by PbSnS2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. Pb(1) is bonded to six equivalent S(1) atoms to form PbS6 octahedra that share corners with six equivalent Sn(1)S6 octahedra, edges with six equivalent Pb(1)S6 octahedra, and edges with six equivalent Sn(1)S6 octahedra. The corner-sharing octahedral tilt angles are 2°. Sn(1) is bonded to six equivalent S(1) atoms to form SnS6 octahedra that share corners with six equivalent Pb(1)S6 octahedra, edges with six equivalent Pb(1)S6 octahedra, and edges with six equivalent Sn(1)S6 octahedra. The corner-sharing octahedral tilt angles are 2°. S(1) is bonded to three equivalent Pb(1) and three equivalent Sn(1) atoms to form a mixture of edge and corner-sharing SSn3Pb3 octahedra. The corner-sharing octahedra are not tilted. is represented by the Crystallographic Information File (CIF) [CIF]
data_SnPbS2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.268
_cell_length_b   7.268
_cell_length_c   7.268
_cell_angle_alpha   33.529
_cell_angle_beta   33.529
_cell_angle_gamma   33.529
_symmetry_Int_Tables_number   1
_cell_volume   104.341
_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
  Sn  Sn0  1  0.500  0.500  0.500  1.0
  Pb  Pb1  1  0.000  0.000  0.000  1.0
  S  S2  1  0.247  0.247  0.247  1.0
  S  S3  1  0.753  0.753  0.753  1.0
[/CIF]
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The crystal structure described by PbSnS2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. Pb(1) is bonded to six equivalent S(1) atoms to form PbS6 octahedra that share corners with six equivalent Sn(1)S6 octahedra, edges with six equivalent Pb(1)S6 octahedra, and edges with six equivalent Sn(1)S6 octahedra. The corner-sharing octahedral tilt angles are 2°. Sn(1) is bonded to six equivalent S(1) atoms to form SnS6 octahedra that share corners with six equivalent Pb(1)S6 octahedra, edges with six equivalent Pb(1)S6 octahedra, and edges with six equivalent Sn(1)S6 octahedra. The corner-sharing octahedral tilt angles are 2°. S(1) is bonded to three equivalent Pb(1) and three equivalent Sn(1) atoms to form a mixture of edge and corner-sharing SSn3Pb3 octahedra. The corner-sharing octahedra are not tilted. is represented by the Crystallographic Information File (CIF) [CIF]
data_SnPbS2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.268
_cell_length_b   7.268
_cell_length_c   7.268
_cell_angle_alpha   33.529
_cell_angle_beta   33.529
_cell_angle_gamma   33.529
_symmetry_Int_Tables_number   1
_cell_volume   104.341
_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
  Sn  Sn0  1  0.500  0.500  0.500  1.0
  Pb  Pb1  1  0.000  0.000  0.000  1.0
  S  S2  1  0.247  0.247  0.247  1.0
  S  S3  1  0.753  0.753  0.753  1.0
[/CIF]
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