The material described by Cu4Tl3Pb3As8S20 is Germanium disuphide-derived structured and crystallizes in the triclinic P1 space group. There are four inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to one S(13), one S(3), one S(4), and one S(8) atom to form edge-sharing CuS4 tetrahedra. In the second Cu site, Cu(2) is bonded to one S(11), one S(12), one S(19), and one S(2) atom to form edge-sharing CuS4 tetrahedra. In the third Cu site, Cu(3) is bonded to one S(10), one S(19), one S(2), and one S(9) atom to form edge-sharing CuS4 tetrahedra. In the fourth Cu site, Cu(4) is bonded to one S(13), one S(17), one S(18), and one S(8) atom to form edge-sharing CuS4 tetrahedra. There are three inequivalent Tl sites. In the first Tl site, Tl(1) is bonded in a 2-coordinate geometry to one S(1) and one S(3) atom. In the second Tl site, Tl(2) is bonded in a 3-coordinate geometry to one S(10), one S(16), and one S(3) atom. In the third Tl site, Tl(3) is bonded in a 4-coordinate geometry to one S(15), one S(17), one S(19), and one S(5) atom. There are three inequivalent Pb sites. In the first Pb site, Pb(1) is bonded in a 5-coordinate geometry to one S(1), one S(16), one S(2), one S(4), and one S(6) atom. In the second Pb site, Pb(2) is bonded in a 3-coordinate geometry to one As(5), one S(11), and one S(5) atom. In the third Pb site, Pb(3) is bonded in a 3-coordinate geometry to one As(6), one S(18), and one S(20) atom. There are eight inequivalent As sites. In the first As site, As(1) is bonded in a trigonal non-coplanar geometry to one S(1), one S(15), and one S(2) atom. In the second As site, As(2) is bonded in a distorted trigonal non-coplanar geometry to one S(5), one S(7), and one S(8) atom. In the third As site, As(3) is bonded in a distorted trigonal non-coplanar geometry to one S(10), one S(4), and one S(6) atom. In the fourth As site, As(4) is bonded in a trigonal non-coplanar geometry to one S(3), one S(7), and one S(9) atom. In the fifth As site, As(5) is bonded in a distorted trigonal non-coplanar geometry to one Pb(2), one S(12), one S(14), and one S(18) atom. In the sixth As site, As(6) is bonded in a distorted trigonal non-coplanar geometry to one Pb(3), one S(11), one S(15), and one S(17) atom. In the seventh As site, As(7) is bonded in a trigonal non-coplanar geometry to one S(13), one S(14), and one S(16) atom. In the eighth As site, As(8) is bonded in a trigonal non-coplanar geometry to one S(19), one S(20), and one S(6) atom. There are twenty inequivalent S sites. In the first S site, S(1) is bonded in a 3-coordinate geometry to one Tl(1), one Pb(1), and one As(1) atom. In the second S site, S(2) is bonded in a 3-coordinate geometry to one Cu(2), one Cu(3), one Pb(1), and one As(1) atom. In the third S site, S(3) is bonded in a 3-coordinate geometry to one Cu(1), one Tl(1), one Tl(2), and one As(4) atom. In the fourth S site, S(4) is bonded in a 3-coordinate geometry to one Cu(1), one Pb(1), and one As(3) atom. In the fifth S site, S(5) is bonded in a trigonal non-coplanar geometry to one Tl(3), one Pb(2), and one As(2) atom. In the sixth S site, S(6) is bonded in a distorted water-like geometry to one Pb(1), one As(3), and one As(8) atom. In the seventh S site, S(7) is bonded in an L-shaped geometry to one As(2) and one As(4) atom. In the eighth S site, S(8) is bonded in a distorted T-shaped geometry to one Cu(1), one Cu(4), and one As(2) atom. In the ninth S site, S(9) is bonded in an L-shaped geometry to one Cu(3) and one As(4) atom. In the tenth S site, S(10) is bonded in a 3-coordinate geometry to one Cu(3), one Tl(2), and one As(3) atom. In the eleventh S site, S(11) is bonded in a 3-coordinate geometry to one Cu(2), one Pb(2), and one As(6) atom. In the twelfth S site, S(12) is bonded in a water-like geometry to one Cu(2) and one As(5) atom. In the thirteenth S site, S(13) is bonded in a distorted T-shaped geometry to one Cu(1), one Cu(4), and one As(7) atom. In the fourteenth S site, S(14) is bonded in an L-shaped geometry to one As(5) and one As(7) atom. In the fifteenth S site, S(15) is bonded in a T-shaped geometry to one Tl(3), one As(1), and one As(6) atom. In the sixteenth S site, S(16) is bonded in a distorted trigonal non-coplanar geometry to one Tl(2), one Pb(1), and one As(7) atom. In the seventeenth S site, S(17) is bonded in a distorted trigonal non-coplanar geometry to one Cu(4), one Tl(3), and one As(6) atom. In the eighteenth S site, S(18) is bonded in a 3-coordinate geometry to one Cu(4), one Pb(3), and one As(5) atom. In the nineteenth S site, S(19) is bonded in a distorted trigonal pyramidal geometry to one Cu(2), one Cu(3), one Tl(3), and one As(8) atom. In the twentieth S site, S(20) is bonded in a distorted water-like geometry to one Pb(3) and one As(8) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Tl3Cu4As8Pb3S20
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.777
_cell_length_b   9.435
_cell_length_c   14.389
_cell_angle_alpha   75.212
_cell_angle_beta   77.574
_cell_angle_gamma   70.495
_symmetry_Int_Tables_number   1
_cell_volume   952.492
_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
  Tl  Tl0  1  0.392  0.226  0.913  1.0
  Tl  Tl1  1  0.118  0.290  0.589  1.0
  Tl  Tl2  1  0.503  0.192  0.222  1.0
  Cu  Cu3  1  0.522  0.460  0.601  1.0
  Cu  Cu4  1  0.032  0.965  0.100  1.0
  Cu  Cu5  1  0.956  0.043  0.905  1.0
  Cu  Cu6  1  0.480  0.526  0.397  1.0
  As  As7  1  0.112  0.660  0.965  1.0
  As  As8  1  0.612  0.141  0.488  1.0
  As  As9  1  0.725  0.390  0.812  1.0
  As  As10  1  0.768  0.106  0.701  1.0
  As  As11  1  0.238  0.889  0.304  1.0
  As  As12  1  0.267  0.607  0.188  1.0
  As  As13  1  0.396  0.844  0.516  1.0
  As  As14  1  0.890  0.359  0.026  1.0
  Pb  Pb15  1  0.488  0.797  0.767  1.0
  Pb  Pb16  1  0.897  0.751  0.395  1.0
  Pb  Pb17  1  0.594  0.744  0.101  1.0
  S  S18  1  0.273  0.582  0.833  1.0
  S  S19  1  0.216  0.864  0.964  1.0
  S  S20  1  0.463  0.241  0.697  1.0
  S  S21  1  0.705  0.558  0.664  1.0
  S  S22  1  0.784  0.065  0.350  1.0
  S  S23  1  0.709  0.545  0.919  1.0
  S  S24  1  0.785  0.947  0.595  1.0
  S  S25  1  0.715  0.351  0.472  1.0
  S  S26  1  0.765  0.950  0.848  1.0
  S  S27  1  0.027  0.257  0.810  1.0
  S  S28  1  0.962  0.750  0.198  1.0
  S  S29  1  0.234  0.043  0.159  1.0
  S  S30  1  0.284  0.640  0.526  1.0
  S  S31  1  0.232  0.042  0.405  1.0
  S  S32  1  0.268  0.459  0.087  1.0
  S  S33  1  0.226  0.937  0.645  1.0
  S  S34  1  0.290  0.444  0.333  1.0
  S  S35  1  0.545  0.746  0.299  1.0
  S  S36  1  0.784  0.147  0.042  1.0
  S  S37  1  0.741  0.441  0.163  1.0
[/CIF]
.
The material described by Cu4Tl3Pb3As8S20 is Germanium disuphide-derived structured and crystallizes in the triclinic P1 space group. There are four inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to one S(13), one S(3), one S(4), and one S(8) atom to form edge-sharing CuS4 tetrahedra. In the second Cu site, Cu(2) is bonded to one S(11), one S(12), one S(19), and one S(2) atom to form edge-sharing CuS4 tetrahedra. In the third Cu site, Cu(3) is bonded to one S(10), one S(19), one S(2), and one S(9) atom to form edge-sharing CuS4 tetrahedra. In the fourth Cu site, Cu(4) is bonded to one S(13), one S(17), one S(18), and one S(8) atom to form edge-sharing CuS4 tetrahedra. There are three inequivalent Tl sites. In the first Tl site, Tl(1) is bonded in a 2-coordinate geometry to one S(1) and one S(3) atom. In the second Tl site, Tl(2) is bonded in a 3-coordinate geometry to one S(10), one S(16), and one S(3) atom. In the third Tl site, Tl(3) is bonded in a 4-coordinate geometry to one S(15), one S(17), one S(19), and one S(5) atom. There are three inequivalent Pb sites. In the first Pb site, Pb(1) is bonded in a 5-coordinate geometry to one S(1), one S(16), one S(2), one S(4), and one S(6) atom. In the second Pb site, Pb(2) is bonded in a 3-coordinate geometry to one As(5), one S(11), and one S(5) atom. In the third Pb site, Pb(3) is bonded in a 3-coordinate geometry to one As(6), one S(18), and one S(20) atom. There are eight inequivalent As sites. In the first As site, As(1) is bonded in a trigonal non-coplanar geometry to one S(1), one S(15), and one S(2) atom. In the second As site, As(2) is bonded in a distorted trigonal non-coplanar geometry to one S(5), one S(7), and one S(8) atom. In the third As site, As(3) is bonded in a distorted trigonal non-coplanar geometry to one S(10), one S(4), and one S(6) atom. In the fourth As site, As(4) is bonded in a trigonal non-coplanar geometry to one S(3), one S(7), and one S(9) atom. In the fifth As site, As(5) is bonded in a distorted trigonal non-coplanar geometry to one Pb(2), one S(12), one S(14), and one S(18) atom. In the sixth As site, As(6) is bonded in a distorted trigonal non-coplanar geometry to one Pb(3), one S(11), one S(15), and one S(17) atom. In the seventh As site, As(7) is bonded in a trigonal non-coplanar geometry to one S(13), one S(14), and one S(16) atom. In the eighth As site, As(8) is bonded in a trigonal non-coplanar geometry to one S(19), one S(20), and one S(6) atom. There are twenty inequivalent S sites. In the first S site, S(1) is bonded in a 3-coordinate geometry to one Tl(1), one Pb(1), and one As(1) atom. In the second S site, S(2) is bonded in a 3-coordinate geometry to one Cu(2), one Cu(3), one Pb(1), and one As(1) atom. In the third S site, S(3) is bonded in a 3-coordinate geometry to one Cu(1), one Tl(1), one Tl(2), and one As(4) atom. In the fourth S site, S(4) is bonded in a 3-coordinate geometry to one Cu(1), one Pb(1), and one As(3) atom. In the fifth S site, S(5) is bonded in a trigonal non-coplanar geometry to one Tl(3), one Pb(2), and one As(2) atom. In the sixth S site, S(6) is bonded in a distorted water-like geometry to one Pb(1), one As(3), and one As(8) atom. In the seventh S site, S(7) is bonded in an L-shaped geometry to one As(2) and one As(4) atom. In the eighth S site, S(8) is bonded in a distorted T-shaped geometry to one Cu(1), one Cu(4), and one As(2) atom. In the ninth S site, S(9) is bonded in an L-shaped geometry to one Cu(3) and one As(4) atom. In the tenth S site, S(10) is bonded in a 3-coordinate geometry to one Cu(3), one Tl(2), and one As(3) atom. In the eleventh S site, S(11) is bonded in a 3-coordinate geometry to one Cu(2), one Pb(2), and one As(6) atom. In the twelfth S site, S(12) is bonded in a water-like geometry to one Cu(2) and one As(5) atom. In the thirteenth S site, S(13) is bonded in a distorted T-shaped geometry to one Cu(1), one Cu(4), and one As(7) atom. In the fourteenth S site, S(14) is bonded in an L-shaped geometry to one As(5) and one As(7) atom. In the fifteenth S site, S(15) is bonded in a T-shaped geometry to one Tl(3), one As(1), and one As(6) atom. In the sixteenth S site, S(16) is bonded in a distorted trigonal non-coplanar geometry to one Tl(2), one Pb(1), and one As(7) atom. In the seventeenth S site, S(17) is bonded in a distorted trigonal non-coplanar geometry to one Cu(4), one Tl(3), and one As(6) atom. In the eighteenth S site, S(18) is bonded in a 3-coordinate geometry to one Cu(4), one Pb(3), and one As(5) atom. In the nineteenth S site, S(19) is bonded in a distorted trigonal pyramidal geometry to one Cu(2), one Cu(3), one Tl(3), and one As(8) atom. In the twentieth S site, S(20) is bonded in a distorted water-like geometry to one Pb(3) and one As(8) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Tl3Cu4As8Pb3S20
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.777
_cell_length_b   9.435
_cell_length_c   14.389
_cell_angle_alpha   75.212
_cell_angle_beta   77.574
_cell_angle_gamma   70.495
_symmetry_Int_Tables_number   1
_cell_volume   952.492
_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
  Tl  Tl0  1  0.392  0.226  0.913  1.0
  Tl  Tl1  1  0.118  0.290  0.589  1.0
  Tl  Tl2  1  0.503  0.192  0.222  1.0
  Cu  Cu3  1  0.522  0.460  0.601  1.0
  Cu  Cu4  1  0.032  0.965  0.100  1.0
  Cu  Cu5  1  0.956  0.043  0.905  1.0
  Cu  Cu6  1  0.480  0.526  0.397  1.0
  As  As7  1  0.112  0.660  0.965  1.0
  As  As8  1  0.612  0.141  0.488  1.0
  As  As9  1  0.725  0.390  0.812  1.0
  As  As10  1  0.768  0.106  0.701  1.0
  As  As11  1  0.238  0.889  0.304  1.0
  As  As12  1  0.267  0.607  0.188  1.0
  As  As13  1  0.396  0.844  0.516  1.0
  As  As14  1  0.890  0.359  0.026  1.0
  Pb  Pb15  1  0.488  0.797  0.767  1.0
  Pb  Pb16  1  0.897  0.751  0.395  1.0
  Pb  Pb17  1  0.594  0.744  0.101  1.0
  S  S18  1  0.273  0.582  0.833  1.0
  S  S19  1  0.216  0.864  0.964  1.0
  S  S20  1  0.463  0.241  0.697  1.0
  S  S21  1  0.705  0.558  0.664  1.0
  S  S22  1  0.784  0.065  0.350  1.0
  S  S23  1  0.709  0.545  0.919  1.0
  S  S24  1  0.785  0.947  0.595  1.0
  S  S25  1  0.715  0.351  0.472  1.0
  S  S26  1  0.765  0.950  0.848  1.0
  S  S27  1  0.027  0.257  0.810  1.0
  S  S28  1  0.962  0.750  0.198  1.0
  S  S29  1  0.234  0.043  0.159  1.0
  S  S30  1  0.284  0.640  0.526  1.0
  S  S31  1  0.232  0.042  0.405  1.0
  S  S32  1  0.268  0.459  0.087  1.0
  S  S33  1  0.226  0.937  0.645  1.0
  S  S34  1  0.290  0.444  0.333  1.0
  S  S35  1  0.545  0.746  0.299  1.0
  S  S36  1  0.784  0.147  0.042  1.0
  S  S37  1  0.741  0.441  0.163  1.0
[/CIF]
.