The crystal structure described by Tl4Sn5S12 crystallizes in the triclinic P-1 space group. There are four inequivalent Tl sites. In the first Tl site, Tl(1) is bonded in a 2-coordinate geometry to one S(3) and one S(4) atom. In the second Tl site, Tl(2) is bonded in a single-bond geometry to one S(10) atom. In the third Tl site, Tl(3) is bonded in a 3-coordinate geometry to one S(1), one S(4), and one S(6) atom. In the fourth Tl site, Tl(4) is bonded in a 3-coordinate geometry to one S(10) and two equivalent S(11) atoms. There are five inequivalent Sn sites. In the first Sn site, Sn(1) is bonded in a 5-coordinate geometry to one S(2), one S(3), one S(4), one S(6), and two equivalent S(1) atoms. In the second Sn site, Sn(2) is bonded to one S(2), one S(4), one S(5), and one S(6) atom to form corner-sharing SnS4 tetrahedra. In the third Sn site, Sn(3) is bonded to one S(3), one S(5), one S(7), and one S(9) atom to form SnS4 tetrahedra that share  a cornercorner with one Sn(4)S6 octahedra,  a cornercorner with one Sn(5)S6 octahedra, and  a cornercorner with one Sn(2)S4 tetrahedra. The corner-sharing octahedral tilt angles are 73°. In the fourth Sn site, Sn(4) is bonded to one S(10), one S(11), one S(12), one S(9), and two equivalent S(8) atoms to form SnS6 octahedra that share  a cornercorner with one Sn(3)S4 tetrahedra,  an edgeedge with one Sn(4)S6 octahedra, and edges with three equivalent Sn(5)S6 octahedra. In the fifth Sn site, Sn(5) is bonded to one S(10), one S(11), one S(7), one S(8), and two equivalent S(12) atoms to form SnS6 octahedra that share  a cornercorner with one Sn(3)S4 tetrahedra,  an edgeedge with one Sn(5)S6 octahedra, and edges with three equivalent Sn(4)S6 octahedra. There are twelve inequivalent S sites. In the first S site, S(1) is bonded in a distorted L-shaped geometry to one Tl(3) and two equivalent Sn(1) atoms. In the second S site, S(2) is bonded in a water-like geometry to one Sn(1) and one Sn(2) atom. In the third S site, S(3) is bonded in a 3-coordinate geometry to one Tl(1), one Sn(1), and one Sn(3) atom. In the fourth S site, S(4) is bonded in a 4-coordinate geometry to one Tl(1), one Tl(3), one Sn(1), and one Sn(2) atom. In the fifth S site, S(5) is bonded in a water-like geometry to one Sn(2) and one Sn(3) atom. In the sixth S site, S(6) is bonded in a 3-coordinate geometry to one Tl(3), one Sn(1), and one Sn(2) atom. In the seventh S site, S(7) is bonded in a water-like geometry to one Sn(3) and one Sn(5) atom. In the eighth S site, S(8) is bonded in a distorted T-shaped geometry to one Sn(5) and two equivalent Sn(4) atoms. In the ninth S site, S(9) is bonded in a water-like geometry to one Sn(3) and one Sn(4) atom. In the tenth S site, S(10) is bonded in a 3-coordinate geometry to one Tl(2), one Tl(4), one Sn(4), and one Sn(5) atom. In the eleventh S site, S(11) is bonded in a distorted L-shaped geometry to two equivalent Tl(4), one Sn(4), and one Sn(5) atom. In the twelfth S site, S(12) is bonded in a distorted T-shaped geometry to one Sn(4) and two equivalent Sn(5) atoms. is represented by the CIF card [CIF]
data_Tl4Sn5S12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.504
_cell_length_b   9.875
_cell_length_c   17.368
_cell_angle_alpha   104.997
_cell_angle_beta   90.122
_cell_angle_gamma   111.925
_symmetry_Int_Tables_number   1
_cell_volume   1146.199
_cell_formula_units_Z   2
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  0.313  0.762  0.702  1.0
  Tl  Tl1  1  0.687  0.238  0.298  1.0
  Tl  Tl2  1  0.101  0.463  0.855  1.0
  Tl  Tl3  1  0.899  0.537  0.145  1.0
  Tl  Tl4  1  0.417  0.153  0.613  1.0
  Tl  Tl5  1  0.583  0.847  0.387  1.0
  Tl  Tl6  1  0.625  0.517  0.857  1.0
  Tl  Tl7  1  0.375  0.483  0.143  1.0
  Sn  Sn8  1  0.683  0.574  0.582  1.0
  Sn  Sn9  1  0.317  0.426  0.418  1.0
  Sn  Sn10  1  0.018  0.324  0.597  1.0
  Sn  Sn11  1  0.982  0.676  0.403  1.0
  Sn  Sn12  1  0.884  0.032  0.730  1.0
  Sn  Sn13  1  0.116  0.968  0.270  1.0
  Sn  Sn14  1  0.688  0.127  0.948  1.0
  Sn  Sn15  1  0.312  0.873  0.052  1.0
  Sn  Sn16  1  0.185  0.119  0.942  1.0
  Sn  Sn17  1  0.815  0.881  0.058  1.0
  S  S18  1  0.472  0.676  0.522  1.0
  S  S19  1  0.528  0.324  0.478  1.0
  S  S20  1  0.012  0.708  0.546  1.0
  S  S21  1  0.988  0.292  0.454  1.0
  S  S22  1  0.731  0.763  0.722  1.0
  S  S23  1  0.269  0.237  0.278  1.0
  S  S24  1  0.330  0.443  0.673  1.0
  S  S25  1  0.670  0.557  0.327  1.0
  S  S26  1  0.882  0.051  0.593  1.0
  S  S27  1  0.118  0.949  0.407  1.0
  S  S28  1  0.810  0.440  0.671  1.0
  S  S29  1  0.190  0.560  0.329  1.0
  S  S30  1  0.210  0.152  0.798  1.0
  S  S31  1  0.790  0.848  0.202  1.0
  S  S32  1  0.337  0.914  0.908  1.0
  S  S33  1  0.663  0.086  0.092  1.0
  S  S34  1  0.693  0.164  0.803  1.0
  S  S35  1  0.307  0.836  0.197  1.0
  S  S36  1  0.962  0.680  0.008  1.0
  S  S37  1  0.038  0.320  0.992  1.0
  S  S38  1  0.470  0.679  0.017  1.0
  S  S39  1  0.530  0.321  0.983  1.0
  S  S40  1  0.170  0.082  0.088  1.0
  S  S41  1  0.830  0.918  0.912  1.0
[/CIF]
.
The crystal structure described by Tl4Sn5S12 crystallizes in the triclinic P-1 space group. There are four inequivalent Tl sites. In the first Tl site, Tl(1) is bonded in a 2-coordinate geometry to one S(3) and one S(4) atom. In the second Tl site, Tl(2) is bonded in a single-bond geometry to one S(10) atom. In the third Tl site, Tl(3) is bonded in a 3-coordinate geometry to one S(1), one S(4), and one S(6) atom. In the fourth Tl site, Tl(4) is bonded in a 3-coordinate geometry to one S(10) and two equivalent S(11) atoms. There are five inequivalent Sn sites. In the first Sn site, Sn(1) is bonded in a 5-coordinate geometry to one S(2), one S(3), one S(4), one S(6), and two equivalent S(1) atoms. In the second Sn site, Sn(2) is bonded to one S(2), one S(4), one S(5), and one S(6) atom to form corner-sharing SnS4 tetrahedra. In the third Sn site, Sn(3) is bonded to one S(3), one S(5), one S(7), and one S(9) atom to form SnS4 tetrahedra that share  a cornercorner with one Sn(4)S6 octahedra,  a cornercorner with one Sn(5)S6 octahedra, and  a cornercorner with one Sn(2)S4 tetrahedra. The corner-sharing octahedral tilt angles are 73°. In the fourth Sn site, Sn(4) is bonded to one S(10), one S(11), one S(12), one S(9), and two equivalent S(8) atoms to form SnS6 octahedra that share  a cornercorner with one Sn(3)S4 tetrahedra,  an edgeedge with one Sn(4)S6 octahedra, and edges with three equivalent Sn(5)S6 octahedra. In the fifth Sn site, Sn(5) is bonded to one S(10), one S(11), one S(7), one S(8), and two equivalent S(12) atoms to form SnS6 octahedra that share  a cornercorner with one Sn(3)S4 tetrahedra,  an edgeedge with one Sn(5)S6 octahedra, and edges with three equivalent Sn(4)S6 octahedra. There are twelve inequivalent S sites. In the first S site, S(1) is bonded in a distorted L-shaped geometry to one Tl(3) and two equivalent Sn(1) atoms. In the second S site, S(2) is bonded in a water-like geometry to one Sn(1) and one Sn(2) atom. In the third S site, S(3) is bonded in a 3-coordinate geometry to one Tl(1), one Sn(1), and one Sn(3) atom. In the fourth S site, S(4) is bonded in a 4-coordinate geometry to one Tl(1), one Tl(3), one Sn(1), and one Sn(2) atom. In the fifth S site, S(5) is bonded in a water-like geometry to one Sn(2) and one Sn(3) atom. In the sixth S site, S(6) is bonded in a 3-coordinate geometry to one Tl(3), one Sn(1), and one Sn(2) atom. In the seventh S site, S(7) is bonded in a water-like geometry to one Sn(3) and one Sn(5) atom. In the eighth S site, S(8) is bonded in a distorted T-shaped geometry to one Sn(5) and two equivalent Sn(4) atoms. In the ninth S site, S(9) is bonded in a water-like geometry to one Sn(3) and one Sn(4) atom. In the tenth S site, S(10) is bonded in a 3-coordinate geometry to one Tl(2), one Tl(4), one Sn(4), and one Sn(5) atom. In the eleventh S site, S(11) is bonded in a distorted L-shaped geometry to two equivalent Tl(4), one Sn(4), and one Sn(5) atom. In the twelfth S site, S(12) is bonded in a distorted T-shaped geometry to one Sn(4) and two equivalent Sn(5) atoms. is represented by the CIF card [CIF]
data_Tl4Sn5S12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.504
_cell_length_b   9.875
_cell_length_c   17.368
_cell_angle_alpha   104.997
_cell_angle_beta   90.122
_cell_angle_gamma   111.925
_symmetry_Int_Tables_number   1
_cell_volume   1146.199
_cell_formula_units_Z   2
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  0.313  0.762  0.702  1.0
  Tl  Tl1  1  0.687  0.238  0.298  1.0
  Tl  Tl2  1  0.101  0.463  0.855  1.0
  Tl  Tl3  1  0.899  0.537  0.145  1.0
  Tl  Tl4  1  0.417  0.153  0.613  1.0
  Tl  Tl5  1  0.583  0.847  0.387  1.0
  Tl  Tl6  1  0.625  0.517  0.857  1.0
  Tl  Tl7  1  0.375  0.483  0.143  1.0
  Sn  Sn8  1  0.683  0.574  0.582  1.0
  Sn  Sn9  1  0.317  0.426  0.418  1.0
  Sn  Sn10  1  0.018  0.324  0.597  1.0
  Sn  Sn11  1  0.982  0.676  0.403  1.0
  Sn  Sn12  1  0.884  0.032  0.730  1.0
  Sn  Sn13  1  0.116  0.968  0.270  1.0
  Sn  Sn14  1  0.688  0.127  0.948  1.0
  Sn  Sn15  1  0.312  0.873  0.052  1.0
  Sn  Sn16  1  0.185  0.119  0.942  1.0
  Sn  Sn17  1  0.815  0.881  0.058  1.0
  S  S18  1  0.472  0.676  0.522  1.0
  S  S19  1  0.528  0.324  0.478  1.0
  S  S20  1  0.012  0.708  0.546  1.0
  S  S21  1  0.988  0.292  0.454  1.0
  S  S22  1  0.731  0.763  0.722  1.0
  S  S23  1  0.269  0.237  0.278  1.0
  S  S24  1  0.330  0.443  0.673  1.0
  S  S25  1  0.670  0.557  0.327  1.0
  S  S26  1  0.882  0.051  0.593  1.0
  S  S27  1  0.118  0.949  0.407  1.0
  S  S28  1  0.810  0.440  0.671  1.0
  S  S29  1  0.190  0.560  0.329  1.0
  S  S30  1  0.210  0.152  0.798  1.0
  S  S31  1  0.790  0.848  0.202  1.0
  S  S32  1  0.337  0.914  0.908  1.0
  S  S33  1  0.663  0.086  0.092  1.0
  S  S34  1  0.693  0.164  0.803  1.0
  S  S35  1  0.307  0.836  0.197  1.0
  S  S36  1  0.962  0.680  0.008  1.0
  S  S37  1  0.038  0.320  0.992  1.0
  S  S38  1  0.470  0.679  0.017  1.0
  S  S39  1  0.530  0.321  0.983  1.0
  S  S40  1  0.170  0.082  0.088  1.0
  S  S41  1  0.830  0.918  0.912  1.0
[/CIF]
.