The compound described by Hg3Tl2Te4 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 tetrahedral geometry to two equivalent Te(1) and two equivalent Te(2) atoms. In the second Hg site, Hg(2) is bonded in a 4-coordinate geometry to two equivalent Te(1) and two equivalent Te(2) atoms. Tl(1) is bonded in a 3-coordinate geometry to one Te(2) and two equivalent Te(1) atoms. There are two inequivalent Te sites. In the first Te site, Te(1) is bonded in a 5-coordinate geometry to one Hg(1), two equivalent Hg(2), and two equivalent Tl(1) atoms. In the second Te site, Te(2) is bonded in a 3-coordinate geometry to one Hg(1), two equivalent Hg(2), and one Tl(1) atom. is represented by the CIF card [CIF]
data_Tl2Hg3Te4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.602
_cell_length_b   7.602
_cell_length_c   13.350
_cell_angle_alpha   97.067
_cell_angle_beta   98.849
_cell_angle_gamma   120.914
_symmetry_Int_Tables_number   1
_cell_volume   635.133
_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  0.927  0.700  0.453  1.0
  Tl  Tl1  1  0.247  0.973  0.047  1.0
  Tl  Tl2  1  0.073  0.300  0.547  1.0
  Tl  Tl3  1  0.753  0.027  0.953  1.0
  Hg  Hg4  1  0.862  0.612  0.750  1.0
  Hg  Hg5  1  0.138  0.388  0.250  1.0
  Hg  Hg6  1  0.451  0.971  0.652  1.0
  Hg  Hg7  1  0.319  0.300  0.848  1.0
  Hg  Hg8  1  0.549  0.029  0.348  1.0
  Hg  Hg9  1  0.681  0.700  0.152  1.0
  Te  Te10  1  0.280  0.678  0.766  1.0
  Te  Te11  1  0.911  0.013  0.734  1.0
  Te  Te12  1  0.720  0.322  0.234  1.0
  Te  Te13  1  0.089  0.987  0.266  1.0
  Te  Te14  1  0.739  0.466  0.935  1.0
  Te  Te15  1  0.532  0.305  0.565  1.0
  Te  Te16  1  0.261  0.534  0.065  1.0
  Te  Te17  1  0.468  0.695  0.435  1.0
[/CIF]
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The compound described by Hg3Tl2Te4 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 tetrahedral geometry to two equivalent Te(1) and two equivalent Te(2) atoms. In the second Hg site, Hg(2) is bonded in a 4-coordinate geometry to two equivalent Te(1) and two equivalent Te(2) atoms. Tl(1) is bonded in a 3-coordinate geometry to one Te(2) and two equivalent Te(1) atoms. There are two inequivalent Te sites. In the first Te site, Te(1) is bonded in a 5-coordinate geometry to one Hg(1), two equivalent Hg(2), and two equivalent Tl(1) atoms. In the second Te site, Te(2) is bonded in a 3-coordinate geometry to one Hg(1), two equivalent Hg(2), and one Tl(1) atom. is represented by the CIF card [CIF]
data_Tl2Hg3Te4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.602
_cell_length_b   7.602
_cell_length_c   13.350
_cell_angle_alpha   97.067
_cell_angle_beta   98.849
_cell_angle_gamma   120.914
_symmetry_Int_Tables_number   1
_cell_volume   635.133
_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  0.927  0.700  0.453  1.0
  Tl  Tl1  1  0.247  0.973  0.047  1.0
  Tl  Tl2  1  0.073  0.300  0.547  1.0
  Tl  Tl3  1  0.753  0.027  0.953  1.0
  Hg  Hg4  1  0.862  0.612  0.750  1.0
  Hg  Hg5  1  0.138  0.388  0.250  1.0
  Hg  Hg6  1  0.451  0.971  0.652  1.0
  Hg  Hg7  1  0.319  0.300  0.848  1.0
  Hg  Hg8  1  0.549  0.029  0.348  1.0
  Hg  Hg9  1  0.681  0.700  0.152  1.0
  Te  Te10  1  0.280  0.678  0.766  1.0
  Te  Te11  1  0.911  0.013  0.734  1.0
  Te  Te12  1  0.720  0.322  0.234  1.0
  Te  Te13  1  0.089  0.987  0.266  1.0
  Te  Te14  1  0.739  0.466  0.935  1.0
  Te  Te15  1  0.532  0.305  0.565  1.0
  Te  Te16  1  0.261  0.534  0.065  1.0
  Te  Te17  1  0.468  0.695  0.435  1.0
[/CIF]
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