The compound described by TlPbAs3S6 crystallizes in the orthorhombic Fdd2 space group. The structure consists of sixteen 7440-28-0 atoms inside a PbAs3S6 framework. In the PbAs3S6 framework, Pb(1) is bonded to one S(6), two equivalent S(2), and two equivalent S(3) atoms to form edge-sharing PbS5 square pyramids. There are three inequivalent As sites. In the first As site, As(1) is bonded in a distorted T-shaped geometry to one S(5) and two equivalent S(4) atoms. In the second As site, As(2) is bonded in a trigonal non-coplanar geometry to one S(1), one S(2), and one S(6) atom. In the third As site, As(3) is bonded in a 3-coordinate geometry to one S(1), one S(3), and one S(5) atom. There are six inequivalent S sites. In the first S site, S(1) is bonded in an L-shaped geometry to one As(2) and one As(3) atom. In the second S site, S(2) is bonded in a 1-coordinate geometry to two equivalent Pb(1) and one As(2) atom. In the third S site, S(3) is bonded in a 1-coordinate geometry to two equivalent Pb(1) and one As(3) atom. In the fourth S site, S(4) is bonded in a distorted L-shaped geometry to two equivalent As(1) atoms. In the fifth S site, S(5) is bonded in a water-like geometry to one As(1) and one As(3) atom. In the sixth S site, S(6) is bonded in a distorted L-shaped geometry to one Pb(1) and one As(2) atom. is represented by the CIF file [CIF]
data_TlAs3PbS6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   25.420
_cell_length_b   24.365
_cell_length_c   8.404
_cell_angle_alpha   87.463
_cell_angle_beta   73.250
_cell_angle_gamma   19.287
_symmetry_Int_Tables_number   1
_cell_volume   1142.343
_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
  Tl  Tl0  1  0.544  0.018  0.364  1.0
  Tl  Tl1  1  0.074  0.364  0.018  1.0
  Tl  Tl2  1  0.232  0.706  0.176  1.0
  Tl  Tl3  1  0.886  0.176  0.706  1.0
  As  As4  1  0.585  0.347  0.392  1.0
  As  As5  1  0.017  0.649  0.877  1.0
  As  As6  1  0.471  0.877  0.223  1.0
  As  As7  1  0.903  0.665  0.574  1.0
  As  As8  1  0.601  0.233  0.793  1.0
  As  As9  1  0.858  0.574  0.665  1.0
  As  As10  1  0.429  0.223  0.877  1.0
  As  As11  1  0.457  0.877  0.649  1.0
  As  As12  1  0.676  0.392  0.347  1.0
  As  As13  1  0.027  0.821  0.779  1.0
  As  As14  1  0.373  0.793  0.233  1.0
  As  As15  1  0.373  0.779  0.821  1.0
  Pb  Pb16  1  0.092  0.652  0.359  1.0
  Pb  Pb17  1  0.891  0.354  0.158  1.0
  Pb  Pb18  1  0.598  0.158  0.354  1.0
  Pb  Pb19  1  0.896  0.359  0.652  1.0
  S  S20  1  0.489  0.917  0.425  1.0
  S  S21  1  0.243  0.421  0.488  1.0
  S  S22  1  0.332  0.507  0.386  1.0
  S  S23  1  0.333  0.761  0.080  1.0
  S  S24  1  0.762  0.401  0.007  1.0
  S  S25  1  0.777  0.714  0.512  1.0
  S  S26  1  0.170  0.425  0.917  1.0
  S  S27  1  0.849  0.488  0.421  1.0
  S  S28  1  0.550  0.031  0.953  1.0
  S  S29  1  0.392  0.850  0.049  1.0
  S  S30  1  0.465  0.953  0.031  1.0
  S  S31  1  0.201  0.541  0.858  1.0
  S  S32  1  0.219  0.700  0.785  1.0
  S  S33  1  0.536  0.473  0.253  1.0
  S  S34  1  0.297  0.785  0.700  1.0
  S  S35  1  0.709  0.049  0.850  1.0
  S  S36  1  0.997  0.512  0.714  1.0
  S  S37  1  0.825  0.080  0.761  1.0
  S  S38  1  0.400  0.858  0.541  1.0
  S  S39  1  0.864  0.474  0.918  1.0
  S  S40  1  0.738  0.253  0.473  1.0
  S  S41  1  0.829  0.007  0.401  1.0
  S  S42  1  0.776  0.386  0.507  1.0
  S  S43  1  0.743  0.918  0.474  1.0
[/CIF]
.
The compound described by TlPbAs3S6 crystallizes in the orthorhombic Fdd2 space group. The structure consists of sixteen 7440-28-0 atoms inside a PbAs3S6 framework. In the PbAs3S6 framework, Pb(1) is bonded to one S(6), two equivalent S(2), and two equivalent S(3) atoms to form edge-sharing PbS5 square pyramids. There are three inequivalent As sites. In the first As site, As(1) is bonded in a distorted T-shaped geometry to one S(5) and two equivalent S(4) atoms. In the second As site, As(2) is bonded in a trigonal non-coplanar geometry to one S(1), one S(2), and one S(6) atom. In the third As site, As(3) is bonded in a 3-coordinate geometry to one S(1), one S(3), and one S(5) atom. There are six inequivalent S sites. In the first S site, S(1) is bonded in an L-shaped geometry to one As(2) and one As(3) atom. In the second S site, S(2) is bonded in a 1-coordinate geometry to two equivalent Pb(1) and one As(2) atom. In the third S site, S(3) is bonded in a 1-coordinate geometry to two equivalent Pb(1) and one As(3) atom. In the fourth S site, S(4) is bonded in a distorted L-shaped geometry to two equivalent As(1) atoms. In the fifth S site, S(5) is bonded in a water-like geometry to one As(1) and one As(3) atom. In the sixth S site, S(6) is bonded in a distorted L-shaped geometry to one Pb(1) and one As(2) atom. is represented by the CIF file [CIF]
data_TlAs3PbS6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   25.420
_cell_length_b   24.365
_cell_length_c   8.404
_cell_angle_alpha   87.463
_cell_angle_beta   73.250
_cell_angle_gamma   19.287
_symmetry_Int_Tables_number   1
_cell_volume   1142.343
_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
  Tl  Tl0  1  0.544  0.018  0.364  1.0
  Tl  Tl1  1  0.074  0.364  0.018  1.0
  Tl  Tl2  1  0.232  0.706  0.176  1.0
  Tl  Tl3  1  0.886  0.176  0.706  1.0
  As  As4  1  0.585  0.347  0.392  1.0
  As  As5  1  0.017  0.649  0.877  1.0
  As  As6  1  0.471  0.877  0.223  1.0
  As  As7  1  0.903  0.665  0.574  1.0
  As  As8  1  0.601  0.233  0.793  1.0
  As  As9  1  0.858  0.574  0.665  1.0
  As  As10  1  0.429  0.223  0.877  1.0
  As  As11  1  0.457  0.877  0.649  1.0
  As  As12  1  0.676  0.392  0.347  1.0
  As  As13  1  0.027  0.821  0.779  1.0
  As  As14  1  0.373  0.793  0.233  1.0
  As  As15  1  0.373  0.779  0.821  1.0
  Pb  Pb16  1  0.092  0.652  0.359  1.0
  Pb  Pb17  1  0.891  0.354  0.158  1.0
  Pb  Pb18  1  0.598  0.158  0.354  1.0
  Pb  Pb19  1  0.896  0.359  0.652  1.0
  S  S20  1  0.489  0.917  0.425  1.0
  S  S21  1  0.243  0.421  0.488  1.0
  S  S22  1  0.332  0.507  0.386  1.0
  S  S23  1  0.333  0.761  0.080  1.0
  S  S24  1  0.762  0.401  0.007  1.0
  S  S25  1  0.777  0.714  0.512  1.0
  S  S26  1  0.170  0.425  0.917  1.0
  S  S27  1  0.849  0.488  0.421  1.0
  S  S28  1  0.550  0.031  0.953  1.0
  S  S29  1  0.392  0.850  0.049  1.0
  S  S30  1  0.465  0.953  0.031  1.0
  S  S31  1  0.201  0.541  0.858  1.0
  S  S32  1  0.219  0.700  0.785  1.0
  S  S33  1  0.536  0.473  0.253  1.0
  S  S34  1  0.297  0.785  0.700  1.0
  S  S35  1  0.709  0.049  0.850  1.0
  S  S36  1  0.997  0.512  0.714  1.0
  S  S37  1  0.825  0.080  0.761  1.0
  S  S38  1  0.400  0.858  0.541  1.0
  S  S39  1  0.864  0.474  0.918  1.0
  S  S40  1  0.738  0.253  0.473  1.0
  S  S41  1  0.829  0.007  0.401  1.0
  S  S42  1  0.776  0.386  0.507  1.0
  S  S43  1  0.743  0.918  0.474  1.0
[/CIF]
.