The compound described by HgTlAsS3 crystallizes in the tetragonal I-42m space group. Hg(1) is bonded to two equivalent S(1) and two equivalent S(2) atoms to form distorted HgS4 tetrahedra that share corners with two equivalent Hg(1)S4 tetrahedra and corners with two equivalent Tl(2)S4 tetrahedra. There are two inequivalent Tl sites. In the first Tl site, Tl(1) is bonded in a distorted L-shaped geometry to two equivalent S(2) atoms. In the second Tl site, Tl(2) is bonded to four equivalent S(1) atoms to form TlS4 tetrahedra that share corners with four equivalent Hg(1)S4 tetrahedra. As(1) is bonded in a distorted T-shaped geometry to one S(2) and two equivalent S(1) atoms. There are two inequivalent S sites. In the first S site, S(2) is bonded to two equivalent Hg(1), one Tl(1), and one As(1) atom to form corner-sharing STlHg2As tetrahedra. In the second S site, S(1) is bonded in a distorted trigonal non-coplanar geometry to one Hg(1), one Tl(2), and one As(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_TlHgAsS3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.816
_cell_length_b   9.816
_cell_length_c   9.816
_cell_angle_alpha   107.036
_cell_angle_beta   107.036
_cell_angle_gamma   114.461
_symmetry_Int_Tables_number   1
_cell_volume   723.955
_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  0.342  0.342  0.000  1.0
  Tl  Tl1  1  0.658  0.658  0.000  1.0
  Tl  Tl2  1  0.750  0.250  0.500  1.0
  Tl  Tl3  1  0.250  0.750  0.500  1.0
  Hg  Hg4  1  0.000  0.277  0.277  1.0
  Hg  Hg5  1  0.000  0.723  0.723  1.0
  Hg  Hg6  1  0.723  0.000  0.723  1.0
  Hg  Hg7  1  0.277  0.000  0.277  1.0
  As  As8  1  0.019  0.019  0.496  1.0
  As  As9  1  0.523  0.523  0.504  1.0
  As  As10  1  0.981  0.477  0.000  1.0
  As  As11  1  0.477  0.981  0.000  1.0
  S  S12  1  0.085  0.287  0.553  1.0
  S  S13  1  0.734  0.532  0.447  1.0
  S  S14  1  0.915  0.468  0.202  1.0
  S  S15  1  0.266  0.713  0.798  1.0
  S  S16  1  0.713  0.266  0.798  1.0
  S  S17  1  0.468  0.915  0.202  1.0
  S  S18  1  0.287  0.085  0.553  1.0
  S  S19  1  0.532  0.734  0.447  1.0
  S  S20  1  0.026  0.026  0.740  1.0
  S  S21  1  0.286  0.286  0.260  1.0
  S  S22  1  0.974  0.714  0.000  1.0
  S  S23  1  0.714  0.974  0.000  1.0
[/CIF]
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The compound described by HgTlAsS3 crystallizes in the tetragonal I-42m space group. Hg(1) is bonded to two equivalent S(1) and two equivalent S(2) atoms to form distorted HgS4 tetrahedra that share corners with two equivalent Hg(1)S4 tetrahedra and corners with two equivalent Tl(2)S4 tetrahedra. There are two inequivalent Tl sites. In the first Tl site, Tl(1) is bonded in a distorted L-shaped geometry to two equivalent S(2) atoms. In the second Tl site, Tl(2) is bonded to four equivalent S(1) atoms to form TlS4 tetrahedra that share corners with four equivalent Hg(1)S4 tetrahedra. As(1) is bonded in a distorted T-shaped geometry to one S(2) and two equivalent S(1) atoms. There are two inequivalent S sites. In the first S site, S(2) is bonded to two equivalent Hg(1), one Tl(1), and one As(1) atom to form corner-sharing STlHg2As tetrahedra. In the second S site, S(1) is bonded in a distorted trigonal non-coplanar geometry to one Hg(1), one Tl(2), and one As(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_TlHgAsS3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.816
_cell_length_b   9.816
_cell_length_c   9.816
_cell_angle_alpha   107.036
_cell_angle_beta   107.036
_cell_angle_gamma   114.461
_symmetry_Int_Tables_number   1
_cell_volume   723.955
_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  0.342  0.342  0.000  1.0
  Tl  Tl1  1  0.658  0.658  0.000  1.0
  Tl  Tl2  1  0.750  0.250  0.500  1.0
  Tl  Tl3  1  0.250  0.750  0.500  1.0
  Hg  Hg4  1  0.000  0.277  0.277  1.0
  Hg  Hg5  1  0.000  0.723  0.723  1.0
  Hg  Hg6  1  0.723  0.000  0.723  1.0
  Hg  Hg7  1  0.277  0.000  0.277  1.0
  As  As8  1  0.019  0.019  0.496  1.0
  As  As9  1  0.523  0.523  0.504  1.0
  As  As10  1  0.981  0.477  0.000  1.0
  As  As11  1  0.477  0.981  0.000  1.0
  S  S12  1  0.085  0.287  0.553  1.0
  S  S13  1  0.734  0.532  0.447  1.0
  S  S14  1  0.915  0.468  0.202  1.0
  S  S15  1  0.266  0.713  0.798  1.0
  S  S16  1  0.713  0.266  0.798  1.0
  S  S17  1  0.468  0.915  0.202  1.0
  S  S18  1  0.287  0.085  0.553  1.0
  S  S19  1  0.532  0.734  0.447  1.0
  S  S20  1  0.026  0.026  0.740  1.0
  S  S21  1  0.286  0.286  0.260  1.0
  S  S22  1  0.974  0.714  0.000  1.0
  S  S23  1  0.714  0.974  0.000  1.0
[/CIF]
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