The crystal structure described by HgTlInS3 crystallizes in the monoclinic C2/c space group. There are two inequivalent Hg sites. In the first Hg site, Hg(1) is bonded in a linear geometry to two equivalent S(1) atoms. In the second Hg site, Hg(2) is bonded in a linear geometry to two equivalent S(3) atoms. Tl(1) is bonded in a 3-coordinate geometry to one S(1), one S(2), and one S(3) atom. In(1) is bonded to one S(3), two equivalent S(1), and three equivalent S(2) atoms to form edge-sharing InS6 octahedra. There are three inequivalent S sites. In the first S site, S(3) is bonded in a distorted water-like geometry to one Hg(2), one Tl(1), and one In(1) atom. In the second S site, S(1) is bonded in a 4-coordinate geometry to one Hg(1), one Tl(1), and two equivalent In(1) atoms. In the third S site, S(2) is bonded in a distorted rectangular see-saw-like geometry to one Tl(1) and three equivalent In(1) atoms. is represented by the CIF file [CIF]
data_TlInHgS3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.400
_cell_length_b   7.400
_cell_length_c   21.849
_cell_angle_alpha   76.382
_cell_angle_beta   76.382
_cell_angle_gamma   31.482
_symmetry_Int_Tables_number   1
_cell_volume   605.884
_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  0.100  0.889  0.922  1.0
  Tl  Tl1  1  0.111  0.900  0.578  1.0
  Tl  Tl2  1  0.900  0.111  0.078  1.0
  Tl  Tl3  1  0.889  0.100  0.422  1.0
  In  In4  1  0.816  0.698  0.824  1.0
  In  In5  1  0.302  0.184  0.676  1.0
  In  In6  1  0.184  0.302  0.176  1.0
  In  In7  1  0.698  0.816  0.324  1.0
  Hg  Hg8  1  0.568  0.432  0.750  1.0
  Hg  Hg9  1  0.432  0.568  0.250  1.0
  Hg  Hg10  1  0.500  0.000  0.000  1.0
  Hg  Hg11  1  0.000  0.500  0.500  1.0
  S  S12  1  0.438  0.315  0.847  1.0
  S  S13  1  0.685  0.562  0.653  1.0
  S  S14  1  0.562  0.685  0.153  1.0
  S  S15  1  0.315  0.438  0.347  1.0
  S  S16  1  0.207  0.093  0.797  1.0
  S  S17  1  0.907  0.793  0.703  1.0
  S  S18  1  0.793  0.907  0.203  1.0
  S  S19  1  0.093  0.207  0.297  1.0
  S  S20  1  0.745  0.577  0.943  1.0
  S  S21  1  0.423  0.255  0.557  1.0
  S  S22  1  0.255  0.423  0.057  1.0
  S  S23  1  0.577  0.745  0.443  1.0
[/CIF]
.
The crystal structure described by HgTlInS3 crystallizes in the monoclinic C2/c space group. There are two inequivalent Hg sites. In the first Hg site, Hg(1) is bonded in a linear geometry to two equivalent S(1) atoms. In the second Hg site, Hg(2) is bonded in a linear geometry to two equivalent S(3) atoms. Tl(1) is bonded in a 3-coordinate geometry to one S(1), one S(2), and one S(3) atom. In(1) is bonded to one S(3), two equivalent S(1), and three equivalent S(2) atoms to form edge-sharing InS6 octahedra. There are three inequivalent S sites. In the first S site, S(3) is bonded in a distorted water-like geometry to one Hg(2), one Tl(1), and one In(1) atom. In the second S site, S(1) is bonded in a 4-coordinate geometry to one Hg(1), one Tl(1), and two equivalent In(1) atoms. In the third S site, S(2) is bonded in a distorted rectangular see-saw-like geometry to one Tl(1) and three equivalent In(1) atoms. is represented by the CIF file [CIF]
data_TlInHgS3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.400
_cell_length_b   7.400
_cell_length_c   21.849
_cell_angle_alpha   76.382
_cell_angle_beta   76.382
_cell_angle_gamma   31.482
_symmetry_Int_Tables_number   1
_cell_volume   605.884
_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  0.100  0.889  0.922  1.0
  Tl  Tl1  1  0.111  0.900  0.578  1.0
  Tl  Tl2  1  0.900  0.111  0.078  1.0
  Tl  Tl3  1  0.889  0.100  0.422  1.0
  In  In4  1  0.816  0.698  0.824  1.0
  In  In5  1  0.302  0.184  0.676  1.0
  In  In6  1  0.184  0.302  0.176  1.0
  In  In7  1  0.698  0.816  0.324  1.0
  Hg  Hg8  1  0.568  0.432  0.750  1.0
  Hg  Hg9  1  0.432  0.568  0.250  1.0
  Hg  Hg10  1  0.500  0.000  0.000  1.0
  Hg  Hg11  1  0.000  0.500  0.500  1.0
  S  S12  1  0.438  0.315  0.847  1.0
  S  S13  1  0.685  0.562  0.653  1.0
  S  S14  1  0.562  0.685  0.153  1.0
  S  S15  1  0.315  0.438  0.347  1.0
  S  S16  1  0.207  0.093  0.797  1.0
  S  S17  1  0.907  0.793  0.703  1.0
  S  S18  1  0.793  0.907  0.203  1.0
  S  S19  1  0.093  0.207  0.297  1.0
  S  S20  1  0.745  0.577  0.943  1.0
  S  S21  1  0.423  0.255  0.557  1.0
  S  S22  1  0.255  0.423  0.057  1.0
  S  S23  1  0.577  0.745  0.443  1.0
[/CIF]
.