The crystal structure described by Zr(TlSe)4 is Orthorhombic Perovskite-like structured and crystallizes in the triclinic P-1 space group. There are three inequivalent Zr sites. In the first Zr site, Zr(1) is bonded to one Se(1), one Se(10), one Se(6), one Se(8), and two equivalent Se(2) atoms to form edge-sharing ZrSe6 octahedra. In the second Zr site, Zr(2) is bonded to one Se(10), one Se(3), one Se(4), one Se(5), one Se(6), and one Se(7) atom to form edge-sharing ZrSe6 octahedra. In the third Zr site, Zr(3) is bonded to two equivalent Se(3), two equivalent Se(4), and two equivalent Se(9) atoms to form edge-sharing ZrSe6 octahedra. There are ten inequivalent Tl sites. In the first Tl site, Tl(1) is bonded in a 3-coordinate geometry to one Se(1), one Se(10), and one Se(5) atom. In the second Tl site, Tl(2) is bonded in a 3-coordinate geometry to one Se(2), one Se(6), and one Se(8) atom. In the third Tl site, Tl(3) is bonded in a distorted rectangular see-saw-like geometry to one Se(2), one Se(8), and two equivalent Se(1) atoms. In the fourth Tl site, Tl(4) is bonded in a 3-coordinate geometry to one Se(10), one Se(2), one Se(4), and one Se(9) atom. In the fifth Tl site, Tl(5) is bonded in a 4-coordinate geometry to one Se(1), one Se(5), one Se(6), and one Se(8) atom. In the sixth Tl site, Tl(6) is bonded in a 3-coordinate geometry to one Se(4), one Se(7), and one Se(9) atom. In the seventh Tl site, Tl(7) is bonded in a 5-coordinate geometry to one Se(2), one Se(7), one Se(8), and two equivalent Se(6) atoms. In the eighth Tl site, Tl(8) is bonded in a distorted rectangular see-saw-like geometry to one Se(10), one Se(5), one Se(7), and one Se(8) atom. In the ninth Tl site, Tl(9) is bonded in a 3-coordinate geometry to one Se(3), one Se(7), and one Se(9) atom. In the tenth Tl site, Tl(10) is bonded in a 5-coordinate geometry to one Se(10), one Se(5), one Se(9), and two equivalent Se(3) atoms. There are ten inequivalent Se sites. In the first Se site, Se(1) is bonded in a 5-coordinate geometry to one Zr(1), one Tl(1), one Tl(5), and two equivalent Tl(3) atoms. In the second Se site, Se(2) is bonded in a 6-coordinate geometry to two equivalent Zr(1), one Tl(2), one Tl(3), one Tl(4), and one Tl(7) atom. In the third Se site, Se(3) is bonded in a distorted rectangular see-saw-like geometry to one Zr(2), one Zr(3), one Tl(9), and two equivalent Tl(10) atoms. In the fourth Se site, Se(4) is bonded in a 4-coordinate geometry to one Zr(2), one Zr(3), one Tl(4), and one Tl(6) atom. In the fifth Se site, Se(5) is bonded in a 5-coordinate geometry to one Zr(2), one Tl(1), one Tl(10), one Tl(5), and one Tl(8) atom. In the sixth Se site, Se(6) is bonded in a 6-coordinate geometry to one Zr(1), one Zr(2), one Tl(2), one Tl(5), and two equivalent Tl(7) atoms. In the seventh Se site, Se(7) is bonded in a 5-coordinate geometry to one Zr(2), one Tl(6), one Tl(7), one Tl(8), and one Tl(9) atom. In the eighth Se site, Se(8) is bonded in a 6-coordinate geometry to one Zr(1), one Tl(2), one Tl(3), one Tl(5), one Tl(7), and one Tl(8) atom. In the ninth Se site, Se(9) is bonded in a 5-coordinate geometry to one Zr(3), one Tl(10), one Tl(4), one Tl(6), and one Tl(9) atom. In the tenth Se site, Se(10) is bonded in a 6-coordinate geometry to one Zr(1), one Zr(2), one Tl(1), one Tl(10), one Tl(4), and one Tl(8) atom. is represented by the CIF card [CIF]
data_Zr(TlSe)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.452
_cell_length_b   9.454
_cell_length_c   16.282
_cell_angle_alpha   104.138
_cell_angle_beta   105.025
_cell_angle_gamma   90.125
_symmetry_Int_Tables_number   1
_cell_volume   1359.258
_cell_formula_units_Z   5
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
  Zr  Zr0  1  0.983  0.314  0.401  1.0
  Zr  Zr1  1  0.017  0.686  0.599  1.0
  Zr  Zr2  1  0.822  0.694  0.801  1.0
  Zr  Zr3  1  0.178  0.306  0.199  1.0
  Zr  Zr4  1  0.000  0.500  0.000  1.0
  Tl  Tl5  1  0.952  0.917  0.199  1.0
  Tl  Tl6  1  0.048  0.083  0.801  1.0
  Tl  Tl7  1  0.783  0.280  0.600  1.0
  Tl  Tl8  1  0.217  0.720  0.400  1.0
  Tl  Tl9  1  0.778  0.912  0.404  1.0
  Tl  Tl10  1  0.222  0.088  0.596  1.0
  Tl  Tl11  1  0.776  0.548  0.205  1.0
  Tl  Tl12  1  0.224  0.452  0.795  1.0
  Tl  Tl13  1  0.621  0.907  0.611  1.0
  Tl  Tl14  1  0.379  0.093  0.389  1.0
  Tl  Tl15  1  0.609  0.299  0.809  1.0
  Tl  Tl16  1  0.391  0.701  0.191  1.0
  Tl  Tl17  1  0.587  0.535  0.401  1.0
  Tl  Tl18  1  0.413  0.465  0.599  1.0
  Tl  Tl19  1  0.418  0.902  0.800  1.0
  Tl  Tl20  1  0.582  0.098  0.200  1.0
  Tl  Tl21  1  0.393  0.281  0.001  1.0
  Tl  Tl22  1  0.607  0.719  0.999  1.0
  Tl  Tl23  1  0.226  0.898  0.992  1.0
  Tl  Tl24  1  0.774  0.102  0.008  1.0
  Se  Se25  1  0.938  0.956  0.598  1.0
  Se  Se26  1  0.062  0.044  0.402  1.0
  Se  Se27  1  0.930  0.605  0.420  1.0
  Se  Se28  1  0.070  0.395  0.580  1.0
  Se  Se29  1  0.927  0.771  0.981  1.0
  Se  Se30  1  0.073  0.229  0.019  1.0
  Se  Se31  1  0.910  0.417  0.820  1.0
  Se  Se32  1  0.090  0.583  0.180  1.0
  Se  Se33  1  0.757  0.969  0.807  1.0
  Se  Se34  1  0.243  0.031  0.193  1.0
  Se  Se35  1  0.744  0.615  0.621  1.0
  Se  Se36  1  0.256  0.385  0.379  1.0
  Se  Se37  1  0.551  0.620  0.802  1.0
  Se  Se38  1  0.449  0.380  0.198  1.0
  Se  Se39  1  0.291  0.758  0.604  1.0
  Se  Se40  1  0.709  0.242  0.396  1.0
  Se  Se41  1  0.276  0.572  0.996  1.0
  Se  Se42  1  0.724  0.428  0.004  1.0
  Se  Se43  1  0.096  0.741  0.778  1.0
  Se  Se44  1  0.904  0.259  0.222  1.0
[/CIF]
.
The crystal structure described by Zr(TlSe)4 is Orthorhombic Perovskite-like structured and crystallizes in the triclinic P-1 space group. There are three inequivalent Zr sites. In the first Zr site, Zr(1) is bonded to one Se(1), one Se(10), one Se(6), one Se(8), and two equivalent Se(2) atoms to form edge-sharing ZrSe6 octahedra. In the second Zr site, Zr(2) is bonded to one Se(10), one Se(3), one Se(4), one Se(5), one Se(6), and one Se(7) atom to form edge-sharing ZrSe6 octahedra. In the third Zr site, Zr(3) is bonded to two equivalent Se(3), two equivalent Se(4), and two equivalent Se(9) atoms to form edge-sharing ZrSe6 octahedra. There are ten inequivalent Tl sites. In the first Tl site, Tl(1) is bonded in a 3-coordinate geometry to one Se(1), one Se(10), and one Se(5) atom. In the second Tl site, Tl(2) is bonded in a 3-coordinate geometry to one Se(2), one Se(6), and one Se(8) atom. In the third Tl site, Tl(3) is bonded in a distorted rectangular see-saw-like geometry to one Se(2), one Se(8), and two equivalent Se(1) atoms. In the fourth Tl site, Tl(4) is bonded in a 3-coordinate geometry to one Se(10), one Se(2), one Se(4), and one Se(9) atom. In the fifth Tl site, Tl(5) is bonded in a 4-coordinate geometry to one Se(1), one Se(5), one Se(6), and one Se(8) atom. In the sixth Tl site, Tl(6) is bonded in a 3-coordinate geometry to one Se(4), one Se(7), and one Se(9) atom. In the seventh Tl site, Tl(7) is bonded in a 5-coordinate geometry to one Se(2), one Se(7), one Se(8), and two equivalent Se(6) atoms. In the eighth Tl site, Tl(8) is bonded in a distorted rectangular see-saw-like geometry to one Se(10), one Se(5), one Se(7), and one Se(8) atom. In the ninth Tl site, Tl(9) is bonded in a 3-coordinate geometry to one Se(3), one Se(7), and one Se(9) atom. In the tenth Tl site, Tl(10) is bonded in a 5-coordinate geometry to one Se(10), one Se(5), one Se(9), and two equivalent Se(3) atoms. There are ten inequivalent Se sites. In the first Se site, Se(1) is bonded in a 5-coordinate geometry to one Zr(1), one Tl(1), one Tl(5), and two equivalent Tl(3) atoms. In the second Se site, Se(2) is bonded in a 6-coordinate geometry to two equivalent Zr(1), one Tl(2), one Tl(3), one Tl(4), and one Tl(7) atom. In the third Se site, Se(3) is bonded in a distorted rectangular see-saw-like geometry to one Zr(2), one Zr(3), one Tl(9), and two equivalent Tl(10) atoms. In the fourth Se site, Se(4) is bonded in a 4-coordinate geometry to one Zr(2), one Zr(3), one Tl(4), and one Tl(6) atom. In the fifth Se site, Se(5) is bonded in a 5-coordinate geometry to one Zr(2), one Tl(1), one Tl(10), one Tl(5), and one Tl(8) atom. In the sixth Se site, Se(6) is bonded in a 6-coordinate geometry to one Zr(1), one Zr(2), one Tl(2), one Tl(5), and two equivalent Tl(7) atoms. In the seventh Se site, Se(7) is bonded in a 5-coordinate geometry to one Zr(2), one Tl(6), one Tl(7), one Tl(8), and one Tl(9) atom. In the eighth Se site, Se(8) is bonded in a 6-coordinate geometry to one Zr(1), one Tl(2), one Tl(3), one Tl(5), one Tl(7), and one Tl(8) atom. In the ninth Se site, Se(9) is bonded in a 5-coordinate geometry to one Zr(3), one Tl(10), one Tl(4), one Tl(6), and one Tl(9) atom. In the tenth Se site, Se(10) is bonded in a 6-coordinate geometry to one Zr(1), one Zr(2), one Tl(1), one Tl(10), one Tl(4), and one Tl(8) atom. is represented by the CIF card [CIF]
data_Zr(TlSe)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.452
_cell_length_b   9.454
_cell_length_c   16.282
_cell_angle_alpha   104.138
_cell_angle_beta   105.025
_cell_angle_gamma   90.125
_symmetry_Int_Tables_number   1
_cell_volume   1359.258
_cell_formula_units_Z   5
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
  Zr  Zr0  1  0.983  0.314  0.401  1.0
  Zr  Zr1  1  0.017  0.686  0.599  1.0
  Zr  Zr2  1  0.822  0.694  0.801  1.0
  Zr  Zr3  1  0.178  0.306  0.199  1.0
  Zr  Zr4  1  0.000  0.500  0.000  1.0
  Tl  Tl5  1  0.952  0.917  0.199  1.0
  Tl  Tl6  1  0.048  0.083  0.801  1.0
  Tl  Tl7  1  0.783  0.280  0.600  1.0
  Tl  Tl8  1  0.217  0.720  0.400  1.0
  Tl  Tl9  1  0.778  0.912  0.404  1.0
  Tl  Tl10  1  0.222  0.088  0.596  1.0
  Tl  Tl11  1  0.776  0.548  0.205  1.0
  Tl  Tl12  1  0.224  0.452  0.795  1.0
  Tl  Tl13  1  0.621  0.907  0.611  1.0
  Tl  Tl14  1  0.379  0.093  0.389  1.0
  Tl  Tl15  1  0.609  0.299  0.809  1.0
  Tl  Tl16  1  0.391  0.701  0.191  1.0
  Tl  Tl17  1  0.587  0.535  0.401  1.0
  Tl  Tl18  1  0.413  0.465  0.599  1.0
  Tl  Tl19  1  0.418  0.902  0.800  1.0
  Tl  Tl20  1  0.582  0.098  0.200  1.0
  Tl  Tl21  1  0.393  0.281  0.001  1.0
  Tl  Tl22  1  0.607  0.719  0.999  1.0
  Tl  Tl23  1  0.226  0.898  0.992  1.0
  Tl  Tl24  1  0.774  0.102  0.008  1.0
  Se  Se25  1  0.938  0.956  0.598  1.0
  Se  Se26  1  0.062  0.044  0.402  1.0
  Se  Se27  1  0.930  0.605  0.420  1.0
  Se  Se28  1  0.070  0.395  0.580  1.0
  Se  Se29  1  0.927  0.771  0.981  1.0
  Se  Se30  1  0.073  0.229  0.019  1.0
  Se  Se31  1  0.910  0.417  0.820  1.0
  Se  Se32  1  0.090  0.583  0.180  1.0
  Se  Se33  1  0.757  0.969  0.807  1.0
  Se  Se34  1  0.243  0.031  0.193  1.0
  Se  Se35  1  0.744  0.615  0.621  1.0
  Se  Se36  1  0.256  0.385  0.379  1.0
  Se  Se37  1  0.551  0.620  0.802  1.0
  Se  Se38  1  0.449  0.380  0.198  1.0
  Se  Se39  1  0.291  0.758  0.604  1.0
  Se  Se40  1  0.709  0.242  0.396  1.0
  Se  Se41  1  0.276  0.572  0.996  1.0
  Se  Se42  1  0.724  0.428  0.004  1.0
  Se  Se43  1  0.096  0.741  0.778  1.0
  Se  Se44  1  0.904  0.259  0.222  1.0
[/CIF]
.