The compound described by In3Sb1Te2 is Caswellsilverite-like structured and crystallizes in the trigonal P-3m1 space group. There are two inequivalent In sites. In the first In site, In(1) is bonded to six equivalent Te(1) atoms to form InTe6 octahedra that share corners with six equivalent In(2)Sb3Te3 octahedra, edges with six equivalent In(2)Sb3Te3 octahedra, and edges with six equivalent In(1)Te6 octahedra. The corner-sharing octahedra are not tilted. In the second In site, In(2) is bonded to three equivalent Sb(1) and three equivalent Te(1) atoms to form InSb3Te3 octahedra that share corners with three equivalent In(2)Sb3Te3 octahedra, corners with three equivalent In(1)Te6 octahedra, edges with three equivalent In(1)Te6 octahedra, and edges with nine equivalent In(2)Sb3Te3 octahedra. The corner-sharing octahedra are not tilted. Sb(1) is bonded to six equivalent In(2) atoms to form SbIn6 octahedra that share corners with six equivalent Te(1)In6 octahedra, edges with six equivalent Sb(1)In6 octahedra, and edges with six equivalent Te(1)In6 octahedra. The corner-sharing octahedral tilt angles are 2°. Te(1) is bonded to three equivalent In(1) and three equivalent In(2) atoms to form TeIn6 octahedra that share corners with three equivalent Sb(1)In6 octahedra, corners with three equivalent Te(1)In6 octahedra, edges with three equivalent Sb(1)In6 octahedra, and edges with nine equivalent Te(1)In6 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. is represented by the CIF card [CIF]
data_In3SbTe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.428
_cell_length_b   4.428
_cell_length_c   10.756
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   182.656
_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
  In  In0  1  0.000  0.000  0.500  1.0
  In  In1  1  0.333  0.667  0.157  1.0
  In  In2  1  0.667  0.333  0.843  1.0
  Sb  Sb3  1  0.000  0.000  0.000  1.0
  Te  Te4  1  0.333  0.667  0.672  1.0
  Te  Te5  1  0.667  0.333  0.328  1.0
[/CIF]
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The compound described by In3Sb1Te2 is Caswellsilverite-like structured and crystallizes in the trigonal P-3m1 space group. There are two inequivalent In sites. In the first In site, In(1) is bonded to six equivalent Te(1) atoms to form InTe6 octahedra that share corners with six equivalent In(2)Sb3Te3 octahedra, edges with six equivalent In(2)Sb3Te3 octahedra, and edges with six equivalent In(1)Te6 octahedra. The corner-sharing octahedra are not tilted. In the second In site, In(2) is bonded to three equivalent Sb(1) and three equivalent Te(1) atoms to form InSb3Te3 octahedra that share corners with three equivalent In(2)Sb3Te3 octahedra, corners with three equivalent In(1)Te6 octahedra, edges with three equivalent In(1)Te6 octahedra, and edges with nine equivalent In(2)Sb3Te3 octahedra. The corner-sharing octahedra are not tilted. Sb(1) is bonded to six equivalent In(2) atoms to form SbIn6 octahedra that share corners with six equivalent Te(1)In6 octahedra, edges with six equivalent Sb(1)In6 octahedra, and edges with six equivalent Te(1)In6 octahedra. The corner-sharing octahedral tilt angles are 2°. Te(1) is bonded to three equivalent In(1) and three equivalent In(2) atoms to form TeIn6 octahedra that share corners with three equivalent Sb(1)In6 octahedra, corners with three equivalent Te(1)In6 octahedra, edges with three equivalent Sb(1)In6 octahedra, and edges with nine equivalent Te(1)In6 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. is represented by the CIF card [CIF]
data_In3SbTe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.428
_cell_length_b   4.428
_cell_length_c   10.756
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   182.656
_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
  In  In0  1  0.000  0.000  0.500  1.0
  In  In1  1  0.333  0.667  0.157  1.0
  In  In2  1  0.667  0.333  0.843  1.0
  Sb  Sb3  1  0.000  0.000  0.000  1.0
  Te  Te4  1  0.333  0.667  0.672  1.0
  Te  Te5  1  0.667  0.333  0.328  1.0
[/CIF]
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