The compound described by Tl5Se3 crystallizes in the tetragonal P4/n space group. There are four inequivalent Tl sites. In the first Tl site, Tl(1) is bonded in a 3-coordinate geometry to one Se(3) and two equivalent Se(1) atoms. In the second Tl site, Tl(2) is bonded in a 3-coordinate geometry to one Se(2) and two equivalent Se(1) atoms. In the third Tl site, Tl(3) is bonded in a 5-coordinate geometry to one Se(3) and four equivalent Se(1) atoms. In the fourth Tl site, Tl(4) is bonded in a 6-coordinate geometry to one Se(2), one Se(3), and four equivalent Se(1) atoms. There are three inequivalent Se sites. In the first Se site, Se(1) is bonded in a 6-coordinate geometry to one Tl(3), one Tl(4), two equivalent Tl(1), and two equivalent Tl(2) atoms. In the second Se site, Se(2) is bonded in a 5-coordinate geometry to one Tl(4) and four equivalent Tl(2) atoms. In the third Se site, Se(3) is bonded in a 5-coordinate geometry to one Tl(3), one Tl(4), and four equivalent Tl(1) atoms. is represented by the CIF file [CIF]
data_Tl5Se3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.571
_cell_length_b   8.571
_cell_length_c   12.752
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   936.792
_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  0.424  0.872  0.098  1.0
  Tl  Tl1  1  0.128  0.576  0.403  1.0
  Tl  Tl2  1  0.372  0.576  0.902  1.0
  Tl  Tl3  1  0.424  0.628  0.597  1.0
  Tl  Tl4  1  0.924  0.128  0.403  1.0
  Tl  Tl5  1  0.128  0.924  0.902  1.0
  Tl  Tl6  1  0.872  0.424  0.597  1.0
  Tl  Tl7  1  0.576  0.372  0.403  1.0
  Tl  Tl8  1  0.628  0.076  0.597  1.0
  Tl  Tl9  1  0.872  0.076  0.098  1.0
  Tl  Tl10  1  0.250  0.250  0.211  1.0
  Tl  Tl11  1  0.250  0.250  0.711  1.0
  Tl  Tl12  1  0.372  0.924  0.403  1.0
  Tl  Tl13  1  0.576  0.128  0.902  1.0
  Tl  Tl14  1  0.750  0.750  0.789  1.0
  Tl  Tl15  1  0.076  0.872  0.597  1.0
  Tl  Tl16  1  0.924  0.372  0.902  1.0
  Tl  Tl17  1  0.076  0.628  0.098  1.0
  Tl  Tl18  1  0.628  0.424  0.098  1.0
  Tl  Tl19  1  0.750  0.750  0.289  1.0
  Se  Se20  1  0.090  0.583  0.749  1.0
  Se  Se21  1  0.750  0.750  0.521  1.0
  Se  Se22  1  0.750  0.750  0.024  1.0
  Se  Se23  1  0.410  0.917  0.749  1.0
  Se  Se24  1  0.417  0.590  0.251  1.0
  Se  Se25  1  0.590  0.083  0.251  1.0
  Se  Se26  1  0.250  0.250  0.479  1.0
  Se  Se27  1  0.250  0.250  0.976  1.0
  Se  Se28  1  0.083  0.910  0.251  1.0
  Se  Se29  1  0.583  0.410  0.749  1.0
  Se  Se30  1  0.917  0.090  0.749  1.0
  Se  Se31  1  0.910  0.417  0.251  1.0
[/CIF]
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The compound described by Tl5Se3 crystallizes in the tetragonal P4/n space group. There are four inequivalent Tl sites. In the first Tl site, Tl(1) is bonded in a 3-coordinate geometry to one Se(3) and two equivalent Se(1) atoms. In the second Tl site, Tl(2) is bonded in a 3-coordinate geometry to one Se(2) and two equivalent Se(1) atoms. In the third Tl site, Tl(3) is bonded in a 5-coordinate geometry to one Se(3) and four equivalent Se(1) atoms. In the fourth Tl site, Tl(4) is bonded in a 6-coordinate geometry to one Se(2), one Se(3), and four equivalent Se(1) atoms. There are three inequivalent Se sites. In the first Se site, Se(1) is bonded in a 6-coordinate geometry to one Tl(3), one Tl(4), two equivalent Tl(1), and two equivalent Tl(2) atoms. In the second Se site, Se(2) is bonded in a 5-coordinate geometry to one Tl(4) and four equivalent Tl(2) atoms. In the third Se site, Se(3) is bonded in a 5-coordinate geometry to one Tl(3), one Tl(4), and four equivalent Tl(1) atoms. is represented by the CIF file [CIF]
data_Tl5Se3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.571
_cell_length_b   8.571
_cell_length_c   12.752
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   936.792
_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  0.424  0.872  0.098  1.0
  Tl  Tl1  1  0.128  0.576  0.403  1.0
  Tl  Tl2  1  0.372  0.576  0.902  1.0
  Tl  Tl3  1  0.424  0.628  0.597  1.0
  Tl  Tl4  1  0.924  0.128  0.403  1.0
  Tl  Tl5  1  0.128  0.924  0.902  1.0
  Tl  Tl6  1  0.872  0.424  0.597  1.0
  Tl  Tl7  1  0.576  0.372  0.403  1.0
  Tl  Tl8  1  0.628  0.076  0.597  1.0
  Tl  Tl9  1  0.872  0.076  0.098  1.0
  Tl  Tl10  1  0.250  0.250  0.211  1.0
  Tl  Tl11  1  0.250  0.250  0.711  1.0
  Tl  Tl12  1  0.372  0.924  0.403  1.0
  Tl  Tl13  1  0.576  0.128  0.902  1.0
  Tl  Tl14  1  0.750  0.750  0.789  1.0
  Tl  Tl15  1  0.076  0.872  0.597  1.0
  Tl  Tl16  1  0.924  0.372  0.902  1.0
  Tl  Tl17  1  0.076  0.628  0.098  1.0
  Tl  Tl18  1  0.628  0.424  0.098  1.0
  Tl  Tl19  1  0.750  0.750  0.289  1.0
  Se  Se20  1  0.090  0.583  0.749  1.0
  Se  Se21  1  0.750  0.750  0.521  1.0
  Se  Se22  1  0.750  0.750  0.024  1.0
  Se  Se23  1  0.410  0.917  0.749  1.0
  Se  Se24  1  0.417  0.590  0.251  1.0
  Se  Se25  1  0.590  0.083  0.251  1.0
  Se  Se26  1  0.250  0.250  0.479  1.0
  Se  Se27  1  0.250  0.250  0.976  1.0
  Se  Se28  1  0.083  0.910  0.251  1.0
  Se  Se29  1  0.583  0.410  0.749  1.0
  Se  Se30  1  0.917  0.090  0.749  1.0
  Se  Se31  1  0.910  0.417  0.251  1.0
[/CIF]
.