The material structure described by PbAs2S4 is Stibnite-derived structured and crystallizes in the orthorhombic Pnma space group. Pb(1) is bonded to one S(1), one S(3), two equivalent S(2), and two equivalent S(4) atoms to form distorted PbS6 pentagonal pyramids that share corners with two equivalent As(1)S5 square pyramids, edges with two equivalent Pb(1)S6 pentagonal pyramids, and edges with three equivalent As(1)S5 square pyramids. There are two inequivalent As sites. In the first As site, As(1) is bonded to two equivalent S(1) and three equivalent S(2) atoms to form AsS5 square pyramids that share corners with two equivalent Pb(1)S6 pentagonal pyramids, edges with three equivalent Pb(1)S6 pentagonal pyramids, and edges with four equivalent As(1)S5 square pyramids. In the second As site, As(2) is bonded in a 3-coordinate geometry to one S(4), two equivalent S(1), and two equivalent S(3) atoms. There are four inequivalent S sites. In the first S site, S(1) is bonded to one Pb(1), two equivalent As(1), and two equivalent As(2) atoms to form distorted SAs4Pb square pyramids that share corners with two equivalent S(2)As3Pb2 square pyramids, edges with two equivalent S(1)As4Pb square pyramids, and edges with three equivalent S(2)As3Pb2 square pyramids. In the second S site, S(2) is bonded to two equivalent Pb(1) and three equivalent As(1) atoms to form distorted SAs3Pb2 square pyramids that share corners with two equivalent S(1)As4Pb square pyramids, edges with three equivalent S(1)As4Pb square pyramids, and edges with four equivalent S(2)As3Pb2 square pyramids. In the third S site, S(3) is bonded in a distorted water-like geometry to one Pb(1) and two equivalent As(2) atoms. In the fourth S site, S(4) is bonded in a 3-coordinate geometry to two equivalent Pb(1) and one As(2) atom. is represented by the CIF card [CIF]
data_As2PbS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.767
_cell_length_b   9.467
_cell_length_c   18.630
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   664.372
_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
  As  As0  1  0.250  0.837  0.994  1.0
  As  As1  1  0.250  0.337  0.506  1.0
  As  As2  1  0.750  0.163  0.006  1.0
  As  As3  1  0.750  0.663  0.494  1.0
  As  As4  1  0.750  0.500  0.882  1.0
  As  As5  1  0.750  0.000  0.618  1.0
  As  As6  1  0.250  0.500  0.118  1.0
  As  As7  1  0.250  1.000  0.382  1.0
  Pb  Pb8  1  0.250  0.157  0.814  1.0
  Pb  Pb9  1  0.250  0.657  0.686  1.0
  Pb  Pb10  1  0.750  0.843  0.186  1.0
  Pb  Pb11  1  0.750  0.343  0.314  1.0
  S  S12  1  0.250  0.305  0.954  1.0
  S  S13  1  0.250  0.805  0.546  1.0
  S  S14  1  0.750  0.695  0.046  1.0
  S  S15  1  0.750  0.195  0.454  1.0
  S  S16  1  0.750  0.991  0.919  1.0
  S  S17  1  0.750  0.491  0.581  1.0
  S  S18  1  0.250  0.009  0.081  1.0
  S  S19  1  0.250  0.509  0.419  1.0
  S  S20  1  0.250  0.652  0.853  1.0
  S  S21  1  0.250  0.152  0.647  1.0
  S  S22  1  0.750  0.348  0.147  1.0
  S  S23  1  0.750  0.848  0.353  1.0
  S  S24  1  0.250  0.127  0.278  1.0
  S  S25  1  0.250  0.627  0.222  1.0
  S  S26  1  0.750  0.873  0.722  1.0
  S  S27  1  0.750  0.373  0.778  1.0
[/CIF]
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The material structure described by PbAs2S4 is Stibnite-derived structured and crystallizes in the orthorhombic Pnma space group. Pb(1) is bonded to one S(1), one S(3), two equivalent S(2), and two equivalent S(4) atoms to form distorted PbS6 pentagonal pyramids that share corners with two equivalent As(1)S5 square pyramids, edges with two equivalent Pb(1)S6 pentagonal pyramids, and edges with three equivalent As(1)S5 square pyramids. There are two inequivalent As sites. In the first As site, As(1) is bonded to two equivalent S(1) and three equivalent S(2) atoms to form AsS5 square pyramids that share corners with two equivalent Pb(1)S6 pentagonal pyramids, edges with three equivalent Pb(1)S6 pentagonal pyramids, and edges with four equivalent As(1)S5 square pyramids. In the second As site, As(2) is bonded in a 3-coordinate geometry to one S(4), two equivalent S(1), and two equivalent S(3) atoms. There are four inequivalent S sites. In the first S site, S(1) is bonded to one Pb(1), two equivalent As(1), and two equivalent As(2) atoms to form distorted SAs4Pb square pyramids that share corners with two equivalent S(2)As3Pb2 square pyramids, edges with two equivalent S(1)As4Pb square pyramids, and edges with three equivalent S(2)As3Pb2 square pyramids. In the second S site, S(2) is bonded to two equivalent Pb(1) and three equivalent As(1) atoms to form distorted SAs3Pb2 square pyramids that share corners with two equivalent S(1)As4Pb square pyramids, edges with three equivalent S(1)As4Pb square pyramids, and edges with four equivalent S(2)As3Pb2 square pyramids. In the third S site, S(3) is bonded in a distorted water-like geometry to one Pb(1) and two equivalent As(2) atoms. In the fourth S site, S(4) is bonded in a 3-coordinate geometry to two equivalent Pb(1) and one As(2) atom. is represented by the CIF card [CIF]
data_As2PbS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.767
_cell_length_b   9.467
_cell_length_c   18.630
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   664.372
_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
  As  As0  1  0.250  0.837  0.994  1.0
  As  As1  1  0.250  0.337  0.506  1.0
  As  As2  1  0.750  0.163  0.006  1.0
  As  As3  1  0.750  0.663  0.494  1.0
  As  As4  1  0.750  0.500  0.882  1.0
  As  As5  1  0.750  0.000  0.618  1.0
  As  As6  1  0.250  0.500  0.118  1.0
  As  As7  1  0.250  1.000  0.382  1.0
  Pb  Pb8  1  0.250  0.157  0.814  1.0
  Pb  Pb9  1  0.250  0.657  0.686  1.0
  Pb  Pb10  1  0.750  0.843  0.186  1.0
  Pb  Pb11  1  0.750  0.343  0.314  1.0
  S  S12  1  0.250  0.305  0.954  1.0
  S  S13  1  0.250  0.805  0.546  1.0
  S  S14  1  0.750  0.695  0.046  1.0
  S  S15  1  0.750  0.195  0.454  1.0
  S  S16  1  0.750  0.991  0.919  1.0
  S  S17  1  0.750  0.491  0.581  1.0
  S  S18  1  0.250  0.009  0.081  1.0
  S  S19  1  0.250  0.509  0.419  1.0
  S  S20  1  0.250  0.652  0.853  1.0
  S  S21  1  0.250  0.152  0.647  1.0
  S  S22  1  0.750  0.348  0.147  1.0
  S  S23  1  0.750  0.848  0.353  1.0
  S  S24  1  0.250  0.127  0.278  1.0
  S  S25  1  0.250  0.627  0.222  1.0
  S  S26  1  0.750  0.873  0.722  1.0
  S  S27  1  0.750  0.373  0.778  1.0
[/CIF]
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