The material structure described by Tl3SbSe3 crystallizes in the cubic P2_13 space group. There are three inequivalent Tl sites. In the first Tl site, Tl(1) is bonded in a distorted T-shaped geometry to three equivalent Se(1) atoms. In the second Tl site, Tl(2) is bonded in a distorted T-shaped geometry to three equivalent Se(1) atoms. In the third Tl site, Tl(3) is bonded in a distorted T-shaped geometry to three equivalent Se(1) atoms. Sb(1) is bonded in a trigonal non-coplanar geometry to three equivalent Se(1) atoms. Se(1) is bonded to one Tl(1), one Tl(2), one Tl(3), and one Sb(1) atom to form a mixture of distorted corner and edge-sharing SeTl3Sb trigonal pyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_Tl3SbSe3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.589
_cell_length_b   9.589
_cell_length_c   9.589
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   881.710
_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  0.690  0.810  0.190  1.0
  Tl  Tl1  1  0.810  0.190  0.690  1.0
  Tl  Tl2  1  0.190  0.690  0.810  1.0
  Tl  Tl3  1  0.310  0.310  0.310  1.0
  Tl  Tl4  1  0.450  0.050  0.950  1.0
  Tl  Tl5  1  0.050  0.950  0.450  1.0
  Tl  Tl6  1  0.950  0.450  0.050  1.0
  Tl  Tl7  1  0.550  0.550  0.550  1.0
  Tl  Tl8  1  0.912  0.588  0.412  1.0
  Tl  Tl9  1  0.588  0.412  0.912  1.0
  Tl  Tl10  1  0.412  0.912  0.588  1.0
  Tl  Tl11  1  0.088  0.088  0.088  1.0
  Sb  Sb12  1  0.800  0.800  0.800  1.0
  Sb  Sb13  1  0.700  0.200  0.300  1.0
  Sb  Sb14  1  0.300  0.700  0.200  1.0
  Sb  Sb15  1  0.200  0.300  0.700  1.0
  Se  Se16  1  0.893  0.553  0.740  1.0
  Se  Se17  1  0.393  0.947  0.260  1.0
  Se  Se18  1  0.107  0.053  0.760  1.0
  Se  Se19  1  0.947  0.260  0.393  1.0
  Se  Se20  1  0.760  0.107  0.053  1.0
  Se  Se21  1  0.260  0.393  0.947  1.0
  Se  Se22  1  0.553  0.740  0.893  1.0
  Se  Se23  1  0.740  0.893  0.553  1.0
  Se  Se24  1  0.053  0.760  0.107  1.0
  Se  Se25  1  0.447  0.240  0.607  1.0
  Se  Se26  1  0.240  0.607  0.447  1.0
  Se  Se27  1  0.607  0.447  0.240  1.0
[/CIF]
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The material structure described by Tl3SbSe3 crystallizes in the cubic P2_13 space group. There are three inequivalent Tl sites. In the first Tl site, Tl(1) is bonded in a distorted T-shaped geometry to three equivalent Se(1) atoms. In the second Tl site, Tl(2) is bonded in a distorted T-shaped geometry to three equivalent Se(1) atoms. In the third Tl site, Tl(3) is bonded in a distorted T-shaped geometry to three equivalent Se(1) atoms. Sb(1) is bonded in a trigonal non-coplanar geometry to three equivalent Se(1) atoms. Se(1) is bonded to one Tl(1), one Tl(2), one Tl(3), and one Sb(1) atom to form a mixture of distorted corner and edge-sharing SeTl3Sb trigonal pyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_Tl3SbSe3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.589
_cell_length_b   9.589
_cell_length_c   9.589
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   881.710
_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  0.690  0.810  0.190  1.0
  Tl  Tl1  1  0.810  0.190  0.690  1.0
  Tl  Tl2  1  0.190  0.690  0.810  1.0
  Tl  Tl3  1  0.310  0.310  0.310  1.0
  Tl  Tl4  1  0.450  0.050  0.950  1.0
  Tl  Tl5  1  0.050  0.950  0.450  1.0
  Tl  Tl6  1  0.950  0.450  0.050  1.0
  Tl  Tl7  1  0.550  0.550  0.550  1.0
  Tl  Tl8  1  0.912  0.588  0.412  1.0
  Tl  Tl9  1  0.588  0.412  0.912  1.0
  Tl  Tl10  1  0.412  0.912  0.588  1.0
  Tl  Tl11  1  0.088  0.088  0.088  1.0
  Sb  Sb12  1  0.800  0.800  0.800  1.0
  Sb  Sb13  1  0.700  0.200  0.300  1.0
  Sb  Sb14  1  0.300  0.700  0.200  1.0
  Sb  Sb15  1  0.200  0.300  0.700  1.0
  Se  Se16  1  0.893  0.553  0.740  1.0
  Se  Se17  1  0.393  0.947  0.260  1.0
  Se  Se18  1  0.107  0.053  0.760  1.0
  Se  Se19  1  0.947  0.260  0.393  1.0
  Se  Se20  1  0.760  0.107  0.053  1.0
  Se  Se21  1  0.260  0.393  0.947  1.0
  Se  Se22  1  0.553  0.740  0.893  1.0
  Se  Se23  1  0.740  0.893  0.553  1.0
  Se  Se24  1  0.053  0.760  0.107  1.0
  Se  Se25  1  0.447  0.240  0.607  1.0
  Se  Se26  1  0.240  0.607  0.447  1.0
  Se  Se27  1  0.607  0.447  0.240  1.0
[/CIF]
.