The material described by Tl3SnI5 crystallizes in the orthorhombic P2_12_12_1 space group. There are three inequivalent Tl sites. In the first Tl site, Tl(1) is bonded in a 3-coordinate geometry to one I(1), one I(4), and one I(5) atom. In the second Tl site, Tl(2) is bonded in a 2-coordinate geometry to one I(1) and one I(2) atom. In the third Tl site, Tl(3) is bonded in a 4-coordinate geometry to one I(1), one I(5), and two equivalent I(2) atoms. Sn(1) is bonded in a square pyramidal geometry to one I(1), one I(2), one I(3), one I(4), and one I(5) atom. There are five inequivalent I sites. In the first I site, I(5) is bonded in a 3-coordinate geometry to one Tl(1), one Tl(3), and one Sn(1) atom. In the second I site, I(1) is bonded in a rectangular see-saw-like geometry to one Tl(1), one Tl(2), one Tl(3), and one Sn(1) atom. In the third I site, I(2) is bonded in a 4-coordinate geometry to one Tl(2), two equivalent Tl(3), and one Sn(1) atom. In the fourth I site, I(3) is bonded in a single-bond geometry to one Sn(1) atom. In the fifth I site, I(4) is bonded in a 1-coordinate geometry to one Tl(1) and one Sn(1) atom. is represented by the CIF card [CIF]
data_Tl3SnI5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.111
_cell_length_b   9.877
_cell_length_c   16.501
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   1485.007
_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  0.439  0.412  0.213  1.0
  Tl  Tl1  1  0.061  0.588  0.713  1.0
  Tl  Tl2  1  0.561  0.912  0.287  1.0
  Tl  Tl3  1  0.939  0.088  0.787  1.0
  Tl  Tl4  1  0.725  0.293  0.053  1.0
  Tl  Tl5  1  0.775  0.707  0.553  1.0
  Tl  Tl6  1  0.275  0.793  0.447  1.0
  Tl  Tl7  1  0.225  0.207  0.947  1.0
  Tl  Tl8  1  0.085  0.669  0.025  1.0
  Tl  Tl9  1  0.415  0.331  0.525  1.0
  Tl  Tl10  1  0.915  0.169  0.475  1.0
  Tl  Tl11  1  0.585  0.831  0.975  1.0
  Sn  Sn12  1  0.077  0.059  0.202  1.0
  Sn  Sn13  1  0.423  0.941  0.702  1.0
  Sn  Sn14  1  0.923  0.559  0.298  1.0
  Sn  Sn15  1  0.577  0.441  0.798  1.0
  I  I16  1  0.398  0.052  0.110  1.0
  I  I17  1  0.102  0.948  0.610  1.0
  I  I18  1  0.602  0.552  0.390  1.0
  I  I19  1  0.898  0.448  0.890  1.0
  I  I20  1  0.076  0.496  0.477  1.0
  I  I21  1  0.424  0.504  0.977  1.0
  I  I22  1  0.924  0.996  0.023  1.0
  I  I23  1  0.576  0.004  0.523  1.0
  I  I24  1  0.262  0.151  0.350  1.0
  I  I25  1  0.238  0.849  0.850  1.0
  I  I26  1  0.738  0.651  0.150  1.0
  I  I27  1  0.762  0.349  0.650  1.0
  I  I28  1  0.086  0.348  0.134  1.0
  I  I29  1  0.414  0.652  0.634  1.0
  I  I30  1  0.914  0.848  0.366  1.0
  I  I31  1  0.586  0.152  0.866  1.0
  I  I32  1  0.225  0.704  0.226  1.0
  I  I33  1  0.275  0.296  0.726  1.0
  I  I34  1  0.775  0.204  0.274  1.0
  I  I35  1  0.725  0.796  0.774  1.0
[/CIF]
.
The material described by Tl3SnI5 crystallizes in the orthorhombic P2_12_12_1 space group. There are three inequivalent Tl sites. In the first Tl site, Tl(1) is bonded in a 3-coordinate geometry to one I(1), one I(4), and one I(5) atom. In the second Tl site, Tl(2) is bonded in a 2-coordinate geometry to one I(1) and one I(2) atom. In the third Tl site, Tl(3) is bonded in a 4-coordinate geometry to one I(1), one I(5), and two equivalent I(2) atoms. Sn(1) is bonded in a square pyramidal geometry to one I(1), one I(2), one I(3), one I(4), and one I(5) atom. There are five inequivalent I sites. In the first I site, I(5) is bonded in a 3-coordinate geometry to one Tl(1), one Tl(3), and one Sn(1) atom. In the second I site, I(1) is bonded in a rectangular see-saw-like geometry to one Tl(1), one Tl(2), one Tl(3), and one Sn(1) atom. In the third I site, I(2) is bonded in a 4-coordinate geometry to one Tl(2), two equivalent Tl(3), and one Sn(1) atom. In the fourth I site, I(3) is bonded in a single-bond geometry to one Sn(1) atom. In the fifth I site, I(4) is bonded in a 1-coordinate geometry to one Tl(1) and one Sn(1) atom. is represented by the CIF card [CIF]
data_Tl3SnI5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.111
_cell_length_b   9.877
_cell_length_c   16.501
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   1485.007
_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  0.439  0.412  0.213  1.0
  Tl  Tl1  1  0.061  0.588  0.713  1.0
  Tl  Tl2  1  0.561  0.912  0.287  1.0
  Tl  Tl3  1  0.939  0.088  0.787  1.0
  Tl  Tl4  1  0.725  0.293  0.053  1.0
  Tl  Tl5  1  0.775  0.707  0.553  1.0
  Tl  Tl6  1  0.275  0.793  0.447  1.0
  Tl  Tl7  1  0.225  0.207  0.947  1.0
  Tl  Tl8  1  0.085  0.669  0.025  1.0
  Tl  Tl9  1  0.415  0.331  0.525  1.0
  Tl  Tl10  1  0.915  0.169  0.475  1.0
  Tl  Tl11  1  0.585  0.831  0.975  1.0
  Sn  Sn12  1  0.077  0.059  0.202  1.0
  Sn  Sn13  1  0.423  0.941  0.702  1.0
  Sn  Sn14  1  0.923  0.559  0.298  1.0
  Sn  Sn15  1  0.577  0.441  0.798  1.0
  I  I16  1  0.398  0.052  0.110  1.0
  I  I17  1  0.102  0.948  0.610  1.0
  I  I18  1  0.602  0.552  0.390  1.0
  I  I19  1  0.898  0.448  0.890  1.0
  I  I20  1  0.076  0.496  0.477  1.0
  I  I21  1  0.424  0.504  0.977  1.0
  I  I22  1  0.924  0.996  0.023  1.0
  I  I23  1  0.576  0.004  0.523  1.0
  I  I24  1  0.262  0.151  0.350  1.0
  I  I25  1  0.238  0.849  0.850  1.0
  I  I26  1  0.738  0.651  0.150  1.0
  I  I27  1  0.762  0.349  0.650  1.0
  I  I28  1  0.086  0.348  0.134  1.0
  I  I29  1  0.414  0.652  0.634  1.0
  I  I30  1  0.914  0.848  0.366  1.0
  I  I31  1  0.586  0.152  0.866  1.0
  I  I32  1  0.225  0.704  0.226  1.0
  I  I33  1  0.275  0.296  0.726  1.0
  I  I34  1  0.775  0.204  0.274  1.0
  I  I35  1  0.725  0.796  0.774  1.0
[/CIF]
.