The crystal structure described by Tl4GeSe4 crystallizes in the monoclinic C2/c space group. There are five inequivalent Tl sites. In the first Tl site, Tl(1) is bonded in a 3-coordinate geometry to two equivalent Se(1) and two equivalent Se(2) atoms. In the second Tl site, Tl(2) is bonded in a 1-coordinate geometry to one Se(1) atom. In the third Tl site, Tl(3) is bonded in a 5-coordinate geometry to one Se(1), one Se(2), one Se(3), and two equivalent Se(4) atoms. In the fourth Tl site, Tl(4) is bonded in a square co-planar geometry to two equivalent Se(1) and two equivalent Se(2) atoms. In the fifth Tl site, Tl(5) is bonded in a 4-coordinate geometry to two equivalent Se(3) and two equivalent Se(4) atoms. Ge(1) is bonded in a tetrahedral geometry to one Se(1), one Se(2), one Se(3), and one Se(4) atom. There are four inequivalent Se sites. In the first Se site, Se(1) is bonded in a 6-coordinate geometry to one Tl(2), one Tl(3), one Tl(4), two equivalent Tl(1), and one Ge(1) atom. In the second Se site, Se(2) is bonded in a 5-coordinate geometry to one Tl(3), one Tl(4), two equivalent Tl(1), and one Ge(1) atom. In the third Se site, Se(3) is bonded in a 2-coordinate geometry to one Tl(3), one Tl(5), and one Ge(1) atom. In the fourth Se site, Se(4) is bonded in a 2-coordinate geometry to one Tl(5), two equivalent Tl(3), and one Ge(1) atom. is represented by the CIF card [CIF]
data_Tl4GeSe4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.105
_cell_length_b   7.105
_cell_length_c   25.419
_cell_angle_alpha   81.166
_cell_angle_beta   81.166
_cell_angle_gamma   63.999
_symmetry_Int_Tables_number   1
_cell_volume   1134.315
_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  0.345  0.274  0.503  1.0
  Tl  Tl1  1  0.726  0.655  0.997  1.0
  Tl  Tl2  1  0.655  0.726  0.497  1.0
  Tl  Tl3  1  0.274  0.345  0.003  1.0
  Tl  Tl4  1  0.894  0.327  0.678  1.0
  Tl  Tl5  1  0.673  0.106  0.822  1.0
  Tl  Tl6  1  0.106  0.673  0.322  1.0
  Tl  Tl7  1  0.327  0.894  0.178  1.0
  Tl  Tl8  1  0.057  0.325  0.837  1.0
  Tl  Tl9  1  0.675  0.943  0.663  1.0
  Tl  Tl10  1  0.943  0.675  0.163  1.0
  Tl  Tl11  1  0.325  0.057  0.337  1.0
  Tl  Tl12  1  0.000  0.000  0.500  1.0
  Tl  Tl13  1  0.000  0.000  0.000  1.0
  Tl  Tl14  1  0.180  0.820  0.750  1.0
  Tl  Tl15  1  0.820  0.180  0.250  1.0
  Ge  Ge16  1  0.317  0.558  0.624  1.0
  Ge  Ge17  1  0.442  0.683  0.876  1.0
  Ge  Ge18  1  0.683  0.442  0.376  1.0
  Ge  Ge19  1  0.558  0.317  0.124  1.0
  Se  Se20  1  0.023  0.585  0.583  1.0
  Se  Se21  1  0.415  0.977  0.917  1.0
  Se  Se22  1  0.977  0.415  0.417  1.0
  Se  Se23  1  0.585  0.023  0.083  1.0
  Se  Se24  1  0.639  0.333  0.576  1.0
  Se  Se25  1  0.667  0.361  0.924  1.0
  Se  Se26  1  0.361  0.667  0.424  1.0
  Se  Se27  1  0.333  0.639  0.076  1.0
  Se  Se28  1  0.097  0.699  0.881  1.0
  Se  Se29  1  0.301  0.903  0.619  1.0
  Se  Se30  1  0.903  0.301  0.119  1.0
  Se  Se31  1  0.699  0.097  0.381  1.0
  Se  Se32  1  0.302  0.386  0.712  1.0
  Se  Se33  1  0.614  0.698  0.788  1.0
  Se  Se34  1  0.698  0.614  0.288  1.0
  Se  Se35  1  0.386  0.302  0.212  1.0
[/CIF]
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The crystal structure described by Tl4GeSe4 crystallizes in the monoclinic C2/c space group. There are five inequivalent Tl sites. In the first Tl site, Tl(1) is bonded in a 3-coordinate geometry to two equivalent Se(1) and two equivalent Se(2) atoms. In the second Tl site, Tl(2) is bonded in a 1-coordinate geometry to one Se(1) atom. In the third Tl site, Tl(3) is bonded in a 5-coordinate geometry to one Se(1), one Se(2), one Se(3), and two equivalent Se(4) atoms. In the fourth Tl site, Tl(4) is bonded in a square co-planar geometry to two equivalent Se(1) and two equivalent Se(2) atoms. In the fifth Tl site, Tl(5) is bonded in a 4-coordinate geometry to two equivalent Se(3) and two equivalent Se(4) atoms. Ge(1) is bonded in a tetrahedral geometry to one Se(1), one Se(2), one Se(3), and one Se(4) atom. There are four inequivalent Se sites. In the first Se site, Se(1) is bonded in a 6-coordinate geometry to one Tl(2), one Tl(3), one Tl(4), two equivalent Tl(1), and one Ge(1) atom. In the second Se site, Se(2) is bonded in a 5-coordinate geometry to one Tl(3), one Tl(4), two equivalent Tl(1), and one Ge(1) atom. In the third Se site, Se(3) is bonded in a 2-coordinate geometry to one Tl(3), one Tl(5), and one Ge(1) atom. In the fourth Se site, Se(4) is bonded in a 2-coordinate geometry to one Tl(5), two equivalent Tl(3), and one Ge(1) atom. is represented by the CIF card [CIF]
data_Tl4GeSe4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.105
_cell_length_b   7.105
_cell_length_c   25.419
_cell_angle_alpha   81.166
_cell_angle_beta   81.166
_cell_angle_gamma   63.999
_symmetry_Int_Tables_number   1
_cell_volume   1134.315
_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  0.345  0.274  0.503  1.0
  Tl  Tl1  1  0.726  0.655  0.997  1.0
  Tl  Tl2  1  0.655  0.726  0.497  1.0
  Tl  Tl3  1  0.274  0.345  0.003  1.0
  Tl  Tl4  1  0.894  0.327  0.678  1.0
  Tl  Tl5  1  0.673  0.106  0.822  1.0
  Tl  Tl6  1  0.106  0.673  0.322  1.0
  Tl  Tl7  1  0.327  0.894  0.178  1.0
  Tl  Tl8  1  0.057  0.325  0.837  1.0
  Tl  Tl9  1  0.675  0.943  0.663  1.0
  Tl  Tl10  1  0.943  0.675  0.163  1.0
  Tl  Tl11  1  0.325  0.057  0.337  1.0
  Tl  Tl12  1  0.000  0.000  0.500  1.0
  Tl  Tl13  1  0.000  0.000  0.000  1.0
  Tl  Tl14  1  0.180  0.820  0.750  1.0
  Tl  Tl15  1  0.820  0.180  0.250  1.0
  Ge  Ge16  1  0.317  0.558  0.624  1.0
  Ge  Ge17  1  0.442  0.683  0.876  1.0
  Ge  Ge18  1  0.683  0.442  0.376  1.0
  Ge  Ge19  1  0.558  0.317  0.124  1.0
  Se  Se20  1  0.023  0.585  0.583  1.0
  Se  Se21  1  0.415  0.977  0.917  1.0
  Se  Se22  1  0.977  0.415  0.417  1.0
  Se  Se23  1  0.585  0.023  0.083  1.0
  Se  Se24  1  0.639  0.333  0.576  1.0
  Se  Se25  1  0.667  0.361  0.924  1.0
  Se  Se26  1  0.361  0.667  0.424  1.0
  Se  Se27  1  0.333  0.639  0.076  1.0
  Se  Se28  1  0.097  0.699  0.881  1.0
  Se  Se29  1  0.301  0.903  0.619  1.0
  Se  Se30  1  0.903  0.301  0.119  1.0
  Se  Se31  1  0.699  0.097  0.381  1.0
  Se  Se32  1  0.302  0.386  0.712  1.0
  Se  Se33  1  0.614  0.698  0.788  1.0
  Se  Se34  1  0.698  0.614  0.288  1.0
  Se  Se35  1  0.386  0.302  0.212  1.0
[/CIF]
.