The material structure described by Tl3In3SnSe8 crystallizes in the monoclinic C2 space group. There are two inequivalent Tl sites. In the first Tl site, Tl(1) is bonded to two equivalent Se(1) and two equivalent Se(3) atoms to form distorted edge-sharing TlSe4 tetrahedra. In the second Tl site, Tl(2) is bonded to one Se(1), one Se(2), one Se(3), and one Se(4) atom to form edge-sharing TlSe4 tetrahedra. There are two inequivalent In sites. In the first In site, In(1) is bonded in a see-saw-like geometry to one Se(3), one Se(4), and two equivalent Se(2) atoms. In the second In site, In(2) is bonded in a 4-coordinate geometry to two equivalent Se(1) and two equivalent Se(3) atoms. Sn(1) is bonded in a distorted see-saw-like geometry to two equivalent Se(2) and two equivalent Se(4) atoms. There are four inequivalent Se sites. In the first Se site, Se(1) is bonded in a distorted L-shaped geometry to one Tl(1), one Tl(2), and one In(2) atom. In the second Se site, Se(2) is bonded in a rectangular see-saw-like geometry to one Tl(2), two equivalent In(1), and one Sn(1) atom. In the third Se site, Se(3) is bonded in a 4-coordinate geometry to one Tl(1), one Tl(2), one In(1), and one In(2) atom. In the fourth Se site, Se(4) is bonded in a trigonal non-coplanar geometry to one Tl(2), one In(1), and one Sn(1) atom. is represented by the CIF file [CIF]
data_Tl3In3SnSe8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.643
_cell_length_b   6.643
_cell_length_c   10.854
_cell_angle_alpha   83.341
_cell_angle_beta   83.341
_cell_angle_gamma   71.167
_symmetry_Int_Tables_number   1
_cell_volume   448.678
_cell_formula_units_Z   1
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  0.377  0.623  0.000  1.0
  Tl  Tl1  1  0.129  0.366  0.266  1.0
  Tl  Tl2  1  0.634  0.871  0.734  1.0
  In  In3  1  0.068  0.285  0.684  1.0
  In  In4  1  0.715  0.932  0.316  1.0
  In  In5  1  0.875  0.125  0.000  1.0
  Sn  Sn6  1  0.270  0.730  0.500  1.0
  Se  Se7  1  0.966  0.605  0.060  1.0
  Se  Se8  1  0.444  0.095  0.529  1.0
  Se  Se9  1  0.544  0.371  0.216  1.0
  Se  Se10  1  0.042  0.869  0.725  1.0
  Se  Se11  1  0.395  0.034  0.940  1.0
  Se  Se12  1  0.905  0.556  0.471  1.0
  Se  Se13  1  0.131  0.958  0.275  1.0
  Se  Se14  1  0.629  0.456  0.784  1.0
[/CIF]
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The material structure described by Tl3In3SnSe8 crystallizes in the monoclinic C2 space group. There are two inequivalent Tl sites. In the first Tl site, Tl(1) is bonded to two equivalent Se(1) and two equivalent Se(3) atoms to form distorted edge-sharing TlSe4 tetrahedra. In the second Tl site, Tl(2) is bonded to one Se(1), one Se(2), one Se(3), and one Se(4) atom to form edge-sharing TlSe4 tetrahedra. There are two inequivalent In sites. In the first In site, In(1) is bonded in a see-saw-like geometry to one Se(3), one Se(4), and two equivalent Se(2) atoms. In the second In site, In(2) is bonded in a 4-coordinate geometry to two equivalent Se(1) and two equivalent Se(3) atoms. Sn(1) is bonded in a distorted see-saw-like geometry to two equivalent Se(2) and two equivalent Se(4) atoms. There are four inequivalent Se sites. In the first Se site, Se(1) is bonded in a distorted L-shaped geometry to one Tl(1), one Tl(2), and one In(2) atom. In the second Se site, Se(2) is bonded in a rectangular see-saw-like geometry to one Tl(2), two equivalent In(1), and one Sn(1) atom. In the third Se site, Se(3) is bonded in a 4-coordinate geometry to one Tl(1), one Tl(2), one In(1), and one In(2) atom. In the fourth Se site, Se(4) is bonded in a trigonal non-coplanar geometry to one Tl(2), one In(1), and one Sn(1) atom. is represented by the CIF file [CIF]
data_Tl3In3SnSe8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.643
_cell_length_b   6.643
_cell_length_c   10.854
_cell_angle_alpha   83.341
_cell_angle_beta   83.341
_cell_angle_gamma   71.167
_symmetry_Int_Tables_number   1
_cell_volume   448.678
_cell_formula_units_Z   1
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  0.377  0.623  0.000  1.0
  Tl  Tl1  1  0.129  0.366  0.266  1.0
  Tl  Tl2  1  0.634  0.871  0.734  1.0
  In  In3  1  0.068  0.285  0.684  1.0
  In  In4  1  0.715  0.932  0.316  1.0
  In  In5  1  0.875  0.125  0.000  1.0
  Sn  Sn6  1  0.270  0.730  0.500  1.0
  Se  Se7  1  0.966  0.605  0.060  1.0
  Se  Se8  1  0.444  0.095  0.529  1.0
  Se  Se9  1  0.544  0.371  0.216  1.0
  Se  Se10  1  0.042  0.869  0.725  1.0
  Se  Se11  1  0.395  0.034  0.940  1.0
  Se  Se12  1  0.905  0.556  0.471  1.0
  Se  Se13  1  0.131  0.958  0.275  1.0
  Se  Se14  1  0.629  0.456  0.784  1.0
[/CIF]
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