The compound described by Tl3SiTe3 crystallizes in the triclinic P-1 space group. There are six inequivalent Tl sites. In the first Tl site, Tl(1) is bonded in a 5-coordinate geometry to one Te(2), one Te(3), one Te(4), one Te(5), and one Te(6) atom. In the second Tl site, Tl(2) is bonded in a distorted rectangular see-saw-like geometry to one Te(2), one Te(3), one Te(4), and one Te(6) atom. In the third Tl site, Tl(3) is bonded in a 4-coordinate geometry to one Te(1), one Te(3), one Te(4), and one Te(5) atom. In the fourth Tl site, Tl(4) is bonded in a 3-coordinate geometry to one Te(1), one Te(2), and one Te(5) atom. In the fifth Tl site, Tl(5) is bonded in a rectangular see-saw-like geometry to one Te(3), one Te(4), one Te(5), and one Te(6) atom. In the sixth Tl site, Tl(6) is bonded in a 4-coordinate geometry to one Te(1), one Te(2), one Te(3), and one Te(5) atom. There are two inequivalent Si sites. In the first Si site, Si(1) is bonded in a tetrahedral geometry to one Si(1), one Te(1), one Te(3), and one Te(5) atom. In the second Si site, Si(2) is bonded in a tetrahedral geometry to one Si(2), one Te(2), one Te(4), and one Te(6) atom. There are six inequivalent Te sites. In the first Te site, Te(1) is bonded in a 4-coordinate geometry to one Tl(3), one Tl(4), one Tl(6), and one Si(1) atom. In the second Te site, Te(2) is bonded in a 5-coordinate geometry to one Tl(1), one Tl(2), one Tl(4), one Tl(6), and one Si(2) atom. In the third Te site, Te(3) is bonded in a 6-coordinate geometry to one Tl(1), one Tl(2), one Tl(3), one Tl(5), one Tl(6), and one Si(1) atom. In the fourth Te site, Te(4) is bonded in a 5-coordinate geometry to one Tl(1), one Tl(2), one Tl(3), one Tl(5), and one Si(2) atom. In the fifth Te site, Te(5) is bonded in a 6-coordinate geometry to one Tl(1), one Tl(3), one Tl(4), one Tl(5), one Tl(6), and one Si(1) atom. In the sixth Te site, Te(6) is bonded in a 4-coordinate geometry to one Tl(1), one Tl(2), one Tl(5), and one Si(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Tl3SiTe3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.595
_cell_length_b   9.844
_cell_length_c   10.638
_cell_angle_alpha   89.272
_cell_angle_beta   96.169
_cell_angle_gamma   100.760
_symmetry_Int_Tables_number   1
_cell_volume   981.346
_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  0.105  0.040  0.354  1.0
  Tl  Tl1  1  0.485  0.374  0.356  1.0
  Tl  Tl2  1  0.191  0.846  0.840  1.0
  Tl  Tl3  1  0.645  0.776  0.086  1.0
  Tl  Tl4  1  0.809  0.154  0.160  1.0
  Tl  Tl5  1  0.684  0.287  0.761  1.0
  Tl  Tl6  1  0.098  0.435  0.658  1.0
  Tl  Tl7  1  0.355  0.224  0.914  1.0
  Tl  Tl8  1  0.316  0.713  0.239  1.0
  Tl  Tl9  1  0.902  0.565  0.342  1.0
  Tl  Tl10  1  0.515  0.626  0.644  1.0
  Tl  Tl11  1  0.895  0.960  0.646  1.0
  Si  Si12  1  0.913  0.570  0.987  1.0
  Si  Si13  1  0.087  0.430  0.013  1.0
  Si  Si14  1  0.425  0.983  0.582  1.0
  Si  Si15  1  0.575  0.017  0.418  1.0
  Te  Te16  1  0.307  0.557  0.921  1.0
  Te  Te17  1  0.320  0.199  0.594  1.0
  Te  Te18  1  0.127  0.381  0.246  1.0
  Te  Te19  1  0.226  0.779  0.527  1.0
  Te  Te20  1  0.001  0.792  0.108  1.0
  Te  Te21  1  0.774  0.221  0.473  1.0
  Te  Te22  1  0.680  0.801  0.406  1.0
  Te  Te23  1  0.576  0.934  0.779  1.0
  Te  Te24  1  0.693  0.443  0.079  1.0
  Te  Te25  1  0.873  0.619  0.754  1.0
  Te  Te26  1  0.424  0.066  0.221  1.0
  Te  Te27  1  0.999  0.208  0.892  1.0
[/CIF]
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The compound described by Tl3SiTe3 crystallizes in the triclinic P-1 space group. There are six inequivalent Tl sites. In the first Tl site, Tl(1) is bonded in a 5-coordinate geometry to one Te(2), one Te(3), one Te(4), one Te(5), and one Te(6) atom. In the second Tl site, Tl(2) is bonded in a distorted rectangular see-saw-like geometry to one Te(2), one Te(3), one Te(4), and one Te(6) atom. In the third Tl site, Tl(3) is bonded in a 4-coordinate geometry to one Te(1), one Te(3), one Te(4), and one Te(5) atom. In the fourth Tl site, Tl(4) is bonded in a 3-coordinate geometry to one Te(1), one Te(2), and one Te(5) atom. In the fifth Tl site, Tl(5) is bonded in a rectangular see-saw-like geometry to one Te(3), one Te(4), one Te(5), and one Te(6) atom. In the sixth Tl site, Tl(6) is bonded in a 4-coordinate geometry to one Te(1), one Te(2), one Te(3), and one Te(5) atom. There are two inequivalent Si sites. In the first Si site, Si(1) is bonded in a tetrahedral geometry to one Si(1), one Te(1), one Te(3), and one Te(5) atom. In the second Si site, Si(2) is bonded in a tetrahedral geometry to one Si(2), one Te(2), one Te(4), and one Te(6) atom. There are six inequivalent Te sites. In the first Te site, Te(1) is bonded in a 4-coordinate geometry to one Tl(3), one Tl(4), one Tl(6), and one Si(1) atom. In the second Te site, Te(2) is bonded in a 5-coordinate geometry to one Tl(1), one Tl(2), one Tl(4), one Tl(6), and one Si(2) atom. In the third Te site, Te(3) is bonded in a 6-coordinate geometry to one Tl(1), one Tl(2), one Tl(3), one Tl(5), one Tl(6), and one Si(1) atom. In the fourth Te site, Te(4) is bonded in a 5-coordinate geometry to one Tl(1), one Tl(2), one Tl(3), one Tl(5), and one Si(2) atom. In the fifth Te site, Te(5) is bonded in a 6-coordinate geometry to one Tl(1), one Tl(3), one Tl(4), one Tl(5), one Tl(6), and one Si(1) atom. In the sixth Te site, Te(6) is bonded in a 4-coordinate geometry to one Tl(1), one Tl(2), one Tl(5), and one Si(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Tl3SiTe3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.595
_cell_length_b   9.844
_cell_length_c   10.638
_cell_angle_alpha   89.272
_cell_angle_beta   96.169
_cell_angle_gamma   100.760
_symmetry_Int_Tables_number   1
_cell_volume   981.346
_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  0.105  0.040  0.354  1.0
  Tl  Tl1  1  0.485  0.374  0.356  1.0
  Tl  Tl2  1  0.191  0.846  0.840  1.0
  Tl  Tl3  1  0.645  0.776  0.086  1.0
  Tl  Tl4  1  0.809  0.154  0.160  1.0
  Tl  Tl5  1  0.684  0.287  0.761  1.0
  Tl  Tl6  1  0.098  0.435  0.658  1.0
  Tl  Tl7  1  0.355  0.224  0.914  1.0
  Tl  Tl8  1  0.316  0.713  0.239  1.0
  Tl  Tl9  1  0.902  0.565  0.342  1.0
  Tl  Tl10  1  0.515  0.626  0.644  1.0
  Tl  Tl11  1  0.895  0.960  0.646  1.0
  Si  Si12  1  0.913  0.570  0.987  1.0
  Si  Si13  1  0.087  0.430  0.013  1.0
  Si  Si14  1  0.425  0.983  0.582  1.0
  Si  Si15  1  0.575  0.017  0.418  1.0
  Te  Te16  1  0.307  0.557  0.921  1.0
  Te  Te17  1  0.320  0.199  0.594  1.0
  Te  Te18  1  0.127  0.381  0.246  1.0
  Te  Te19  1  0.226  0.779  0.527  1.0
  Te  Te20  1  0.001  0.792  0.108  1.0
  Te  Te21  1  0.774  0.221  0.473  1.0
  Te  Te22  1  0.680  0.801  0.406  1.0
  Te  Te23  1  0.576  0.934  0.779  1.0
  Te  Te24  1  0.693  0.443  0.079  1.0
  Te  Te25  1  0.873  0.619  0.754  1.0
  Te  Te26  1  0.424  0.066  0.221  1.0
  Te  Te27  1  0.999  0.208  0.892  1.0
[/CIF]
.