The material described by Pb2AsS3I crystallizes in the orthorhombic Pnma space group. There are two inequivalent Pb sites. In the first Pb site, Pb(1) is bonded in a 3-coordinate geometry to one S(2) and two equivalent S(1) atoms. In the second Pb site, Pb(2) is bonded in a distorted rectangular see-saw-like geometry to two equivalent S(1) and two equivalent I(1) atoms. As(1) is bonded in a distorted T-shaped geometry to one S(2) and two equivalent S(1) atoms. There are two inequivalent S sites. In the first S site, S(1) is bonded in a 3-coordinate geometry to one Pb(1), one Pb(2), and one As(1) atom. In the second S site, S(2) is bonded in a distorted water-like geometry to one Pb(1) and one As(1) atom. I(1) is bonded in a 1-coordinate geometry to two equivalent Pb(2) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_AsPb2S3I
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.846
_cell_length_b   9.717
_cell_length_c   11.923
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   793.109
_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  0.035  0.080  1.0
  As  As1  1  0.750  0.965  0.920  1.0
  As  As2  1  0.750  0.535  0.420  1.0
  As  As3  1  0.250  0.465  0.580  1.0
  Pb  Pb4  1  0.250  0.794  0.375  1.0
  Pb  Pb5  1  0.750  0.206  0.625  1.0
  Pb  Pb6  1  0.750  0.294  0.125  1.0
  Pb  Pb7  1  0.250  0.706  0.875  1.0
  Pb  Pb8  1  0.250  0.277  0.322  1.0
  Pb  Pb9  1  0.750  0.723  0.678  1.0
  Pb  Pb10  1  0.750  0.777  0.178  1.0
  Pb  Pb11  1  0.250  0.223  0.822  1.0
  S  S12  1  0.005  0.081  0.205  1.0
  S  S13  1  0.995  0.919  0.795  1.0
  S  S14  1  0.995  0.581  0.295  1.0
  S  S15  1  0.505  0.919  0.795  1.0
  S  S16  1  0.005  0.419  0.705  1.0
  S  S17  1  0.495  0.081  0.205  1.0
  S  S18  1  0.495  0.419  0.705  1.0
  S  S19  1  0.505  0.581  0.295  1.0
  S  S20  1  0.250  0.803  0.098  1.0
  S  S21  1  0.750  0.197  0.902  1.0
  S  S22  1  0.750  0.303  0.402  1.0
  S  S23  1  0.250  0.697  0.598  1.0
  I  I24  1  0.250  0.401  0.047  1.0
  I  I25  1  0.750  0.599  0.953  1.0
  I  I26  1  0.750  0.901  0.453  1.0
  I  I27  1  0.250  0.099  0.547  1.0
[/CIF]
.
The material described by Pb2AsS3I crystallizes in the orthorhombic Pnma space group. There are two inequivalent Pb sites. In the first Pb site, Pb(1) is bonded in a 3-coordinate geometry to one S(2) and two equivalent S(1) atoms. In the second Pb site, Pb(2) is bonded in a distorted rectangular see-saw-like geometry to two equivalent S(1) and two equivalent I(1) atoms. As(1) is bonded in a distorted T-shaped geometry to one S(2) and two equivalent S(1) atoms. There are two inequivalent S sites. In the first S site, S(1) is bonded in a 3-coordinate geometry to one Pb(1), one Pb(2), and one As(1) atom. In the second S site, S(2) is bonded in a distorted water-like geometry to one Pb(1) and one As(1) atom. I(1) is bonded in a 1-coordinate geometry to two equivalent Pb(2) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_AsPb2S3I
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.846
_cell_length_b   9.717
_cell_length_c   11.923
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   793.109
_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  0.035  0.080  1.0
  As  As1  1  0.750  0.965  0.920  1.0
  As  As2  1  0.750  0.535  0.420  1.0
  As  As3  1  0.250  0.465  0.580  1.0
  Pb  Pb4  1  0.250  0.794  0.375  1.0
  Pb  Pb5  1  0.750  0.206  0.625  1.0
  Pb  Pb6  1  0.750  0.294  0.125  1.0
  Pb  Pb7  1  0.250  0.706  0.875  1.0
  Pb  Pb8  1  0.250  0.277  0.322  1.0
  Pb  Pb9  1  0.750  0.723  0.678  1.0
  Pb  Pb10  1  0.750  0.777  0.178  1.0
  Pb  Pb11  1  0.250  0.223  0.822  1.0
  S  S12  1  0.005  0.081  0.205  1.0
  S  S13  1  0.995  0.919  0.795  1.0
  S  S14  1  0.995  0.581  0.295  1.0
  S  S15  1  0.505  0.919  0.795  1.0
  S  S16  1  0.005  0.419  0.705  1.0
  S  S17  1  0.495  0.081  0.205  1.0
  S  S18  1  0.495  0.419  0.705  1.0
  S  S19  1  0.505  0.581  0.295  1.0
  S  S20  1  0.250  0.803  0.098  1.0
  S  S21  1  0.750  0.197  0.902  1.0
  S  S22  1  0.750  0.303  0.402  1.0
  S  S23  1  0.250  0.697  0.598  1.0
  I  I24  1  0.250  0.401  0.047  1.0
  I  I25  1  0.750  0.599  0.953  1.0
  I  I26  1  0.750  0.901  0.453  1.0
  I  I27  1  0.250  0.099  0.547  1.0
[/CIF]
.