The compound described by Au4Tl2S3 crystallizes in the orthorhombic Pmmn space group. There are two inequivalent Au sites. In the first Au site, Au(1) is bonded in a 6-coordinate geometry to two equivalent Au(2), two equivalent Tl(1), and two equivalent S(2) atoms. In the second Au site, Au(2) is bonded in a 4-coordinate geometry to two equivalent Au(1), two equivalent Tl(1), one S(1), and one S(2) atom. Tl(1) is bonded in a 5-coordinate geometry to two equivalent Au(1), two equivalent Au(2), and one S(1) atom. There are two inequivalent S sites. In the first S site, S(1) is bonded in a tetrahedral geometry to two equivalent Au(2) and two equivalent Tl(1) atoms. In the second S site, S(2) is bonded in a trigonal non-coplanar geometry to one Au(2) and two equivalent Au(1) atoms. is represented by the CIF file [CIF]
data_Tl2Au4S3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.797
_cell_length_b   7.583
_cell_length_c   12.178
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   442.977
_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  0.736  0.026  0.750  1.0
  Tl  Tl1  1  0.736  0.474  0.750  1.0
  Tl  Tl2  1  0.264  0.974  0.250  1.0
  Tl  Tl3  1  0.264  0.526  0.250  1.0
  Au  Au4  1  0.000  0.500  0.000  1.0
  Au  Au5  1  0.000  0.000  0.000  1.0
  Au  Au6  1  0.000  0.000  0.500  1.0
  Au  Au7  1  0.554  0.250  0.408  1.0
  Au  Au8  1  0.446  0.750  0.592  1.0
  Au  Au9  1  0.554  0.250  0.092  1.0
  Au  Au10  1  0.000  0.500  0.500  1.0
  Au  Au11  1  0.446  0.750  0.908  1.0
  S  S12  1  0.175  0.750  0.750  1.0
  S  S13  1  0.752  0.750  0.443  1.0
  S  S14  1  0.752  0.750  0.057  1.0
  S  S15  1  0.248  0.250  0.943  1.0
  S  S16  1  0.825  0.250  0.250  1.0
  S  S17  1  0.248  0.250  0.557  1.0
[/CIF]
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The compound described by Au4Tl2S3 crystallizes in the orthorhombic Pmmn space group. There are two inequivalent Au sites. In the first Au site, Au(1) is bonded in a 6-coordinate geometry to two equivalent Au(2), two equivalent Tl(1), and two equivalent S(2) atoms. In the second Au site, Au(2) is bonded in a 4-coordinate geometry to two equivalent Au(1), two equivalent Tl(1), one S(1), and one S(2) atom. Tl(1) is bonded in a 5-coordinate geometry to two equivalent Au(1), two equivalent Au(2), and one S(1) atom. There are two inequivalent S sites. In the first S site, S(1) is bonded in a tetrahedral geometry to two equivalent Au(2) and two equivalent Tl(1) atoms. In the second S site, S(2) is bonded in a trigonal non-coplanar geometry to one Au(2) and two equivalent Au(1) atoms. is represented by the CIF file [CIF]
data_Tl2Au4S3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.797
_cell_length_b   7.583
_cell_length_c   12.178
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   442.977
_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  0.736  0.026  0.750  1.0
  Tl  Tl1  1  0.736  0.474  0.750  1.0
  Tl  Tl2  1  0.264  0.974  0.250  1.0
  Tl  Tl3  1  0.264  0.526  0.250  1.0
  Au  Au4  1  0.000  0.500  0.000  1.0
  Au  Au5  1  0.000  0.000  0.000  1.0
  Au  Au6  1  0.000  0.000  0.500  1.0
  Au  Au7  1  0.554  0.250  0.408  1.0
  Au  Au8  1  0.446  0.750  0.592  1.0
  Au  Au9  1  0.554  0.250  0.092  1.0
  Au  Au10  1  0.000  0.500  0.500  1.0
  Au  Au11  1  0.446  0.750  0.908  1.0
  S  S12  1  0.175  0.750  0.750  1.0
  S  S13  1  0.752  0.750  0.443  1.0
  S  S14  1  0.752  0.750  0.057  1.0
  S  S15  1  0.248  0.250  0.943  1.0
  S  S16  1  0.825  0.250  0.250  1.0
  S  S17  1  0.248  0.250  0.557  1.0
[/CIF]
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