The material structure described by Tl4PbSe3 crystallizes in the tetragonal P4/ncc space group. Tl(1) is bonded in a 3-coordinate geometry to one Se(1) and two equivalent Se(2) atoms. Pb(1) is bonded to one Se(1) and four equivalent Se(2) atoms to form distorted corner-sharing PbSe5 square pyramids. There are two inequivalent Se sites. In the first Se site, Se(1) is bonded in a 5-coordinate geometry to four equivalent Tl(1) and one Pb(1) atom. In the second Se site, Se(2) is bonded in a 6-coordinate geometry to four equivalent Tl(1) and two equivalent Pb(1) atoms. is represented by the CIF file [CIF]
data_Tl4PbSe3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.555
_cell_length_b   8.555
_cell_length_c   13.077
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   957.081
_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  0.328  0.383  0.404  1.0
  Tl  Tl1  1  0.672  0.383  0.904  1.0
  Tl  Tl2  1  0.328  0.617  0.904  1.0
  Tl  Tl3  1  0.672  0.617  0.404  1.0
  Tl  Tl4  1  0.883  0.828  0.904  1.0
  Tl  Tl5  1  0.117  0.828  0.404  1.0
  Tl  Tl6  1  0.883  0.172  0.404  1.0
  Tl  Tl7  1  0.117  0.172  0.904  1.0
  Tl  Tl8  1  0.172  0.117  0.596  1.0
  Tl  Tl9  1  0.828  0.117  0.096  1.0
  Tl  Tl10  1  0.172  0.883  0.096  1.0
  Tl  Tl11  1  0.828  0.883  0.596  1.0
  Tl  Tl12  1  0.617  0.672  0.096  1.0
  Tl  Tl13  1  0.383  0.672  0.596  1.0
  Tl  Tl14  1  0.617  0.328  0.596  1.0
  Tl  Tl15  1  0.383  0.328  0.096  1.0
  Pb  Pb16  1  0.000  0.500  0.211  1.0
  Pb  Pb17  1  0.000  0.500  0.711  1.0
  Pb  Pb18  1  0.500  0.000  0.789  1.0
  Pb  Pb19  1  0.500  0.000  0.289  1.0
  Se  Se20  1  0.000  0.500  0.495  1.0
  Se  Se21  1  0.000  0.500  0.995  1.0
  Se  Se22  1  0.500  0.000  0.505  1.0
  Se  Se23  1  0.500  0.000  0.005  1.0
  Se  Se24  1  0.328  0.672  0.250  1.0
  Se  Se25  1  0.672  0.672  0.750  1.0
  Se  Se26  1  0.328  0.328  0.750  1.0
  Se  Se27  1  0.672  0.328  0.250  1.0
  Se  Se28  1  0.172  0.828  0.750  1.0
  Se  Se29  1  0.828  0.828  0.250  1.0
  Se  Se30  1  0.172  0.172  0.250  1.0
  Se  Se31  1  0.828  0.172  0.750  1.0
[/CIF]
.
The material structure described by Tl4PbSe3 crystallizes in the tetragonal P4/ncc space group. Tl(1) is bonded in a 3-coordinate geometry to one Se(1) and two equivalent Se(2) atoms. Pb(1) is bonded to one Se(1) and four equivalent Se(2) atoms to form distorted corner-sharing PbSe5 square pyramids. There are two inequivalent Se sites. In the first Se site, Se(1) is bonded in a 5-coordinate geometry to four equivalent Tl(1) and one Pb(1) atom. In the second Se site, Se(2) is bonded in a 6-coordinate geometry to four equivalent Tl(1) and two equivalent Pb(1) atoms. is represented by the CIF file [CIF]
data_Tl4PbSe3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.555
_cell_length_b   8.555
_cell_length_c   13.077
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   957.081
_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  0.328  0.383  0.404  1.0
  Tl  Tl1  1  0.672  0.383  0.904  1.0
  Tl  Tl2  1  0.328  0.617  0.904  1.0
  Tl  Tl3  1  0.672  0.617  0.404  1.0
  Tl  Tl4  1  0.883  0.828  0.904  1.0
  Tl  Tl5  1  0.117  0.828  0.404  1.0
  Tl  Tl6  1  0.883  0.172  0.404  1.0
  Tl  Tl7  1  0.117  0.172  0.904  1.0
  Tl  Tl8  1  0.172  0.117  0.596  1.0
  Tl  Tl9  1  0.828  0.117  0.096  1.0
  Tl  Tl10  1  0.172  0.883  0.096  1.0
  Tl  Tl11  1  0.828  0.883  0.596  1.0
  Tl  Tl12  1  0.617  0.672  0.096  1.0
  Tl  Tl13  1  0.383  0.672  0.596  1.0
  Tl  Tl14  1  0.617  0.328  0.596  1.0
  Tl  Tl15  1  0.383  0.328  0.096  1.0
  Pb  Pb16  1  0.000  0.500  0.211  1.0
  Pb  Pb17  1  0.000  0.500  0.711  1.0
  Pb  Pb18  1  0.500  0.000  0.789  1.0
  Pb  Pb19  1  0.500  0.000  0.289  1.0
  Se  Se20  1  0.000  0.500  0.495  1.0
  Se  Se21  1  0.000  0.500  0.995  1.0
  Se  Se22  1  0.500  0.000  0.505  1.0
  Se  Se23  1  0.500  0.000  0.005  1.0
  Se  Se24  1  0.328  0.672  0.250  1.0
  Se  Se25  1  0.672  0.672  0.750  1.0
  Se  Se26  1  0.328  0.328  0.750  1.0
  Se  Se27  1  0.672  0.328  0.250  1.0
  Se  Se28  1  0.172  0.828  0.750  1.0
  Se  Se29  1  0.828  0.828  0.250  1.0
  Se  Se30  1  0.172  0.172  0.250  1.0
  Se  Se31  1  0.828  0.172  0.750  1.0
[/CIF]
.