The crystal structure described by Ir2Sn3Te3 is Hausmannite-derived structured and crystallizes in the trigonal R-3 space group. There are two inequivalent Ir sites. In the first Ir site, Ir(1) is bonded to one Sn(2), two equivalent Sn(1), one Te(2), and two equivalent Te(1) atoms to form IrSn3Te3 octahedra that share corners with two equivalent Ir(2)Sn3Te3 octahedra, corners with four equivalent Ir(1)Sn3Te3 octahedra, corners with two equivalent Te(1)Sn2Ir2 tetrahedra, and corners with four equivalent Te(2)Sn2Ir2 tetrahedra. The corner-sharing octahedral tilt angles range from 50-58°. In the second Ir site, Ir(2) is bonded to three equivalent Sn(2) and three equivalent Te(2) atoms to form IrSn3Te3 octahedra that share corners with six equivalent Ir(1)Sn3Te3 octahedra and corners with six equivalent Te(1)Sn2Ir2 tetrahedra. The corner-sharing octahedral tilt angles range from 50-58°. There are two inequivalent Sn sites. In the first Sn site, Sn(1) is bonded in a 4-coordinate geometry to two equivalent Ir(1) and two equivalent Te(2) atoms. In the second Sn site, Sn(2) is bonded in a 4-coordinate geometry to one Ir(1), one Ir(2), and two equivalent Te(1) atoms. There are two inequivalent Te sites. In the first Te site, Te(1) is bonded to two equivalent Ir(1) and two equivalent Sn(2) atoms to form distorted TeSn2Ir2 tetrahedra that share corners with two equivalent Ir(1)Sn3Te3 octahedra, corners with two equivalent Ir(2)Sn3Te3 octahedra, corners with two equivalent Te(1)Sn2Ir2 tetrahedra, corners with two equivalent Te(2)Sn2Ir2 tetrahedra, and  an edgeedge with one Te(1)Sn2Ir2 tetrahedra. The corner-sharing octahedral tilt angles range from 70-74°. In the second Te site, Te(2) is bonded to one Ir(1), one Ir(2), and two equivalent Sn(1) atoms to form distorted TeSn2Ir2 tetrahedra that share corners with four equivalent Ir(1)Sn3Te3 octahedra, corners with two equivalent Te(1)Sn2Ir2 tetrahedra, corners with two equivalent Te(2)Sn2Ir2 tetrahedra, and  an edgeedge with one Te(2)Sn2Ir2 tetrahedra. The corner-sharing octahedral tilt angles range from 69-74°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Sn3Te3Ir2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.476
_cell_length_b   9.476
_cell_length_c   9.476
_cell_angle_alpha   89.933
_cell_angle_beta   89.933
_cell_angle_gamma   89.933
_symmetry_Int_Tables_number   1
_cell_volume   850.773
_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
  Sn  Sn0  1  0.174  0.661  0.500  1.0
  Sn  Sn1  1  0.826  0.339  0.500  1.0
  Sn  Sn2  1  0.339  0.500  0.826  1.0
  Sn  Sn3  1  0.500  0.826  0.339  1.0
  Sn  Sn4  1  0.661  0.500  0.174  1.0
  Sn  Sn5  1  0.500  0.174  0.661  1.0
  Sn  Sn6  1  0.325  0.160  0.999  1.0
  Sn  Sn7  1  0.160  0.999  0.325  1.0
  Sn  Sn8  1  0.001  0.675  0.840  1.0
  Sn  Sn9  1  0.840  0.001  0.675  1.0
  Sn  Sn10  1  0.675  0.840  0.001  1.0
  Sn  Sn11  1  0.999  0.325  0.160  1.0
  Te  Te12  1  0.849  1.000  0.345  1.0
  Te  Te13  1  0.345  0.849  1.000  1.0
  Te  Te14  1  0.498  0.155  0.350  1.0
  Te  Te15  1  0.350  0.498  0.155  1.0
  Te  Te16  1  0.845  0.650  0.502  1.0
  Te  Te17  1  0.155  0.350  0.498  1.0
  Te  Te18  1  0.502  0.845  0.650  1.0
  Te  Te19  1  0.650  0.502  0.845  1.0
  Te  Te20  1  0.000  0.655  0.151  1.0
  Te  Te21  1  0.151  0.000  0.655  1.0
  Te  Te22  1  0.655  0.151  0.000  1.0
  Te  Te23  1  1.000  0.345  0.849  1.0
  Ir  Ir24  1  0.752  0.752  0.252  1.0
  Ir  Ir25  1  0.752  0.252  0.752  1.0
  Ir  Ir26  1  0.252  0.752  0.752  1.0
  Ir  Ir27  1  0.248  0.248  0.748  1.0
  Ir  Ir28  1  0.248  0.748  0.248  1.0
  Ir  Ir29  1  0.748  0.248  0.248  1.0
  Ir  Ir30  1  0.251  0.251  0.251  1.0
  Ir  Ir31  1  0.749  0.749  0.749  1.0
[/CIF]
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The crystal structure described by Ir2Sn3Te3 is Hausmannite-derived structured and crystallizes in the trigonal R-3 space group. There are two inequivalent Ir sites. In the first Ir site, Ir(1) is bonded to one Sn(2), two equivalent Sn(1), one Te(2), and two equivalent Te(1) atoms to form IrSn3Te3 octahedra that share corners with two equivalent Ir(2)Sn3Te3 octahedra, corners with four equivalent Ir(1)Sn3Te3 octahedra, corners with two equivalent Te(1)Sn2Ir2 tetrahedra, and corners with four equivalent Te(2)Sn2Ir2 tetrahedra. The corner-sharing octahedral tilt angles range from 50-58°. In the second Ir site, Ir(2) is bonded to three equivalent Sn(2) and three equivalent Te(2) atoms to form IrSn3Te3 octahedra that share corners with six equivalent Ir(1)Sn3Te3 octahedra and corners with six equivalent Te(1)Sn2Ir2 tetrahedra. The corner-sharing octahedral tilt angles range from 50-58°. There are two inequivalent Sn sites. In the first Sn site, Sn(1) is bonded in a 4-coordinate geometry to two equivalent Ir(1) and two equivalent Te(2) atoms. In the second Sn site, Sn(2) is bonded in a 4-coordinate geometry to one Ir(1), one Ir(2), and two equivalent Te(1) atoms. There are two inequivalent Te sites. In the first Te site, Te(1) is bonded to two equivalent Ir(1) and two equivalent Sn(2) atoms to form distorted TeSn2Ir2 tetrahedra that share corners with two equivalent Ir(1)Sn3Te3 octahedra, corners with two equivalent Ir(2)Sn3Te3 octahedra, corners with two equivalent Te(1)Sn2Ir2 tetrahedra, corners with two equivalent Te(2)Sn2Ir2 tetrahedra, and  an edgeedge with one Te(1)Sn2Ir2 tetrahedra. The corner-sharing octahedral tilt angles range from 70-74°. In the second Te site, Te(2) is bonded to one Ir(1), one Ir(2), and two equivalent Sn(1) atoms to form distorted TeSn2Ir2 tetrahedra that share corners with four equivalent Ir(1)Sn3Te3 octahedra, corners with two equivalent Te(1)Sn2Ir2 tetrahedra, corners with two equivalent Te(2)Sn2Ir2 tetrahedra, and  an edgeedge with one Te(2)Sn2Ir2 tetrahedra. The corner-sharing octahedral tilt angles range from 69-74°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Sn3Te3Ir2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.476
_cell_length_b   9.476
_cell_length_c   9.476
_cell_angle_alpha   89.933
_cell_angle_beta   89.933
_cell_angle_gamma   89.933
_symmetry_Int_Tables_number   1
_cell_volume   850.773
_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
  Sn  Sn0  1  0.174  0.661  0.500  1.0
  Sn  Sn1  1  0.826  0.339  0.500  1.0
  Sn  Sn2  1  0.339  0.500  0.826  1.0
  Sn  Sn3  1  0.500  0.826  0.339  1.0
  Sn  Sn4  1  0.661  0.500  0.174  1.0
  Sn  Sn5  1  0.500  0.174  0.661  1.0
  Sn  Sn6  1  0.325  0.160  0.999  1.0
  Sn  Sn7  1  0.160  0.999  0.325  1.0
  Sn  Sn8  1  0.001  0.675  0.840  1.0
  Sn  Sn9  1  0.840  0.001  0.675  1.0
  Sn  Sn10  1  0.675  0.840  0.001  1.0
  Sn  Sn11  1  0.999  0.325  0.160  1.0
  Te  Te12  1  0.849  1.000  0.345  1.0
  Te  Te13  1  0.345  0.849  1.000  1.0
  Te  Te14  1  0.498  0.155  0.350  1.0
  Te  Te15  1  0.350  0.498  0.155  1.0
  Te  Te16  1  0.845  0.650  0.502  1.0
  Te  Te17  1  0.155  0.350  0.498  1.0
  Te  Te18  1  0.502  0.845  0.650  1.0
  Te  Te19  1  0.650  0.502  0.845  1.0
  Te  Te20  1  0.000  0.655  0.151  1.0
  Te  Te21  1  0.151  0.000  0.655  1.0
  Te  Te22  1  0.655  0.151  0.000  1.0
  Te  Te23  1  1.000  0.345  0.849  1.0
  Ir  Ir24  1  0.752  0.752  0.252  1.0
  Ir  Ir25  1  0.752  0.252  0.752  1.0
  Ir  Ir26  1  0.252  0.752  0.752  1.0
  Ir  Ir27  1  0.248  0.248  0.748  1.0
  Ir  Ir28  1  0.248  0.748  0.248  1.0
  Ir  Ir29  1  0.748  0.248  0.248  1.0
  Ir  Ir30  1  0.251  0.251  0.251  1.0
  Ir  Ir31  1  0.749  0.749  0.749  1.0
[/CIF]
.