The material structure described by TlIn5S6 crystallizes in the monoclinic P2_1/m space group. Tl(1) is bonded in a 4-coordinate geometry to two equivalent S(1) and two equivalent S(4) atoms. There are five inequivalent In sites. In the first In site, In(1) is bonded to one S(1), two equivalent S(2), and three equivalent S(5) atoms to form edge-sharing InS6 octahedra. In the second In site, In(2) is bonded in a 3-coordinate geometry to one S(5) and two equivalent S(3) atoms. In the third In site, In(3) is bonded in a 3-coordinate geometry to one S(2) and two equivalent S(1) atoms. In the fourth In site, In(4) is bonded in a distorted trigonal non-coplanar geometry to one In(5), one S(3), and two equivalent S(6) atoms. In the fifth In site, In(5) is bonded in a 5-coordinate geometry to one In(4), one S(6), and three equivalent S(4) atoms. There are six inequivalent S sites. In the first S site, S(1) is bonded to two equivalent Tl(1), one In(1), and two equivalent In(3) atoms to form distorted edge-sharing STl2In3 trigonal bipyramids. In the second S site, S(2) is bonded in a 3-coordinate geometry to one In(3) and two equivalent In(1) atoms. In the third S site, S(3) is bonded in a trigonal non-coplanar geometry to one In(4) and two equivalent In(2) atoms. In the fourth S site, S(4) is bonded in a 5-coordinate geometry to two equivalent Tl(1) and three equivalent In(5) atoms. In the fifth S site, S(5) is bonded in a rectangular see-saw-like geometry to one In(2) and three equivalent In(1) atoms. In the sixth S site, S(6) is bonded in a distorted trigonal non-coplanar geometry to one In(5) and two equivalent In(4) atoms. is represented by the CIF file [CIF]
data_TlIn5S6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.947
_cell_length_b   8.851
_cell_length_c   17.742
_cell_angle_alpha   85.011
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   617.458
_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  0.750  0.375  0.215  1.0
  Tl  Tl1  1  0.250  0.625  0.785  1.0
  In  In2  1  0.750  0.657  0.545  1.0
  In  In3  1  0.250  0.343  0.455  1.0
  In  In4  1  0.750  0.767  0.315  1.0
  In  In5  1  0.250  0.233  0.685  1.0
  In  In6  1  0.750  0.035  0.383  1.0
  In  In7  1  0.250  0.965  0.617  1.0
  In  In8  1  0.750  0.113  0.887  1.0
  In  In9  1  0.250  0.887  0.113  1.0
  In  In10  1  0.750  0.305  0.004  1.0
  In  In11  1  0.250  0.695  0.996  1.0
  S  S12  1  0.750  0.797  0.668  1.0
  S  S13  1  0.250  0.203  0.332  1.0
  S  S14  1  0.750  0.163  0.505  1.0
  S  S15  1  0.250  0.837  0.495  1.0
  S  S16  1  0.750  0.304  0.765  1.0
  S  S17  1  0.250  0.696  0.235  1.0
  S  S18  1  0.750  0.595  0.926  1.0
  S  S19  1  0.250  0.405  0.074  1.0
  S  S20  1  0.750  0.534  0.413  1.0
  S  S21  1  0.250  0.466  0.587  1.0
  S  S22  1  0.750  0.054  0.131  1.0
  S  S23  1  0.250  0.946  0.869  1.0
[/CIF]
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The material structure described by TlIn5S6 crystallizes in the monoclinic P2_1/m space group. Tl(1) is bonded in a 4-coordinate geometry to two equivalent S(1) and two equivalent S(4) atoms. There are five inequivalent In sites. In the first In site, In(1) is bonded to one S(1), two equivalent S(2), and three equivalent S(5) atoms to form edge-sharing InS6 octahedra. In the second In site, In(2) is bonded in a 3-coordinate geometry to one S(5) and two equivalent S(3) atoms. In the third In site, In(3) is bonded in a 3-coordinate geometry to one S(2) and two equivalent S(1) atoms. In the fourth In site, In(4) is bonded in a distorted trigonal non-coplanar geometry to one In(5), one S(3), and two equivalent S(6) atoms. In the fifth In site, In(5) is bonded in a 5-coordinate geometry to one In(4), one S(6), and three equivalent S(4) atoms. There are six inequivalent S sites. In the first S site, S(1) is bonded to two equivalent Tl(1), one In(1), and two equivalent In(3) atoms to form distorted edge-sharing STl2In3 trigonal bipyramids. In the second S site, S(2) is bonded in a 3-coordinate geometry to one In(3) and two equivalent In(1) atoms. In the third S site, S(3) is bonded in a trigonal non-coplanar geometry to one In(4) and two equivalent In(2) atoms. In the fourth S site, S(4) is bonded in a 5-coordinate geometry to two equivalent Tl(1) and three equivalent In(5) atoms. In the fifth S site, S(5) is bonded in a rectangular see-saw-like geometry to one In(2) and three equivalent In(1) atoms. In the sixth S site, S(6) is bonded in a distorted trigonal non-coplanar geometry to one In(5) and two equivalent In(4) atoms. is represented by the CIF file [CIF]
data_TlIn5S6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.947
_cell_length_b   8.851
_cell_length_c   17.742
_cell_angle_alpha   85.011
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   617.458
_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  0.750  0.375  0.215  1.0
  Tl  Tl1  1  0.250  0.625  0.785  1.0
  In  In2  1  0.750  0.657  0.545  1.0
  In  In3  1  0.250  0.343  0.455  1.0
  In  In4  1  0.750  0.767  0.315  1.0
  In  In5  1  0.250  0.233  0.685  1.0
  In  In6  1  0.750  0.035  0.383  1.0
  In  In7  1  0.250  0.965  0.617  1.0
  In  In8  1  0.750  0.113  0.887  1.0
  In  In9  1  0.250  0.887  0.113  1.0
  In  In10  1  0.750  0.305  0.004  1.0
  In  In11  1  0.250  0.695  0.996  1.0
  S  S12  1  0.750  0.797  0.668  1.0
  S  S13  1  0.250  0.203  0.332  1.0
  S  S14  1  0.750  0.163  0.505  1.0
  S  S15  1  0.250  0.837  0.495  1.0
  S  S16  1  0.750  0.304  0.765  1.0
  S  S17  1  0.250  0.696  0.235  1.0
  S  S18  1  0.750  0.595  0.926  1.0
  S  S19  1  0.250  0.405  0.074  1.0
  S  S20  1  0.750  0.534  0.413  1.0
  S  S21  1  0.250  0.466  0.587  1.0
  S  S22  1  0.750  0.054  0.131  1.0
  S  S23  1  0.250  0.946  0.869  1.0
[/CIF]
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