The material described by Ag3In2SbSe6 is alpha Po-derived structured and crystallizes in the trigonal P-3m1 space group. There are two inequivalent Ag sites. In the first Ag site, Ag(1) is bonded to three equivalent Se(1) and three equivalent Se(2) atoms to form AgSe6 octahedra that share corners with three equivalent In(1)Se6 octahedra, corners with three equivalent Sb(1)Se6 octahedra, edges with three equivalent In(1)Se6 octahedra, edges with three equivalent Sb(1)Se6 octahedra, and edges with six equivalent Ag(1)Se6 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the second Ag site, Ag(2) is bonded to six equivalent Se(3) atoms to form AgSe6 octahedra that share corners with six equivalent In(1)Se6 octahedra, edges with six equivalent Ag(2)Se6 octahedra, and edges with six equivalent In(1)Se6 octahedra. The corner-sharing octahedral tilt angles are 2°. In(1) is bonded to three equivalent Se(2) and three equivalent Se(3) atoms to form InSe6 octahedra that share corners with three equivalent Ag(1)Se6 octahedra, corners with three equivalent Ag(2)Se6 octahedra, edges with three equivalent Ag(1)Se6 octahedra, edges with three equivalent Ag(2)Se6 octahedra, and edges with six equivalent In(1)Se6 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. Sb(1) is bonded to six equivalent Se(1) atoms to form SbSe6 octahedra that share corners with six equivalent Ag(1)Se6 octahedra, edges with six equivalent Ag(1)Se6 octahedra, and edges with six equivalent Sb(1)Se6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are three inequivalent Se sites. In the first Se site, Se(1) is bonded to three equivalent Ag(1) and three equivalent Sb(1) atoms to form SeAg3Sb3 octahedra that share corners with three equivalent Se(1)Ag3Sb3 octahedra, corners with three equivalent Se(2)In3Ag3 octahedra, edges with three equivalent Se(2)In3Ag3 octahedra, and edges with nine equivalent Se(1)Ag3Sb3 octahedra. The corner-sharing octahedra are not tilted. In the second Se site, Se(2) is bonded to three equivalent Ag(1) and three equivalent In(1) atoms to form SeIn3Ag3 octahedra that share corners with three equivalent Se(1)Ag3Sb3 octahedra, corners with three equivalent Se(3)In3Ag3 octahedra, edges with three equivalent Se(1)Ag3Sb3 octahedra, edges with three equivalent Se(3)In3Ag3 octahedra, and edges with six equivalent Se(2)In3Ag3 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the third Se site, Se(3) is bonded to three equivalent Ag(2) and three equivalent In(1) atoms to form a mixture of edge and corner-sharing SeIn3Ag3 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. is represented by the CIF file [CIF]
data_In2Ag3SbSe6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.049
_cell_length_b   4.049
_cell_length_c   19.859
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   281.974
_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  0.667  0.333  0.333  1.0
  In  In1  1  0.333  0.667  0.667  1.0
  Ag  Ag2  1  0.667  0.333  0.831  1.0
  Ag  Ag3  1  0.333  0.667  0.169  1.0
  Ag  Ag4  1  0.000  0.000  0.500  1.0
  Sb  Sb5  1  0.000  0.000  0.000  1.0
  Se  Se6  1  0.333  0.667  0.914  1.0
  Se  Se7  1  0.000  0.000  0.251  1.0
  Se  Se8  1  0.667  0.333  0.587  1.0
  Se  Se9  1  0.667  0.333  0.086  1.0
  Se  Se10  1  0.333  0.667  0.413  1.0
  Se  Se11  1  0.000  0.000  0.749  1.0
[/CIF]
.
The material described by Ag3In2SbSe6 is alpha Po-derived structured and crystallizes in the trigonal P-3m1 space group. There are two inequivalent Ag sites. In the first Ag site, Ag(1) is bonded to three equivalent Se(1) and three equivalent Se(2) atoms to form AgSe6 octahedra that share corners with three equivalent In(1)Se6 octahedra, corners with three equivalent Sb(1)Se6 octahedra, edges with three equivalent In(1)Se6 octahedra, edges with three equivalent Sb(1)Se6 octahedra, and edges with six equivalent Ag(1)Se6 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the second Ag site, Ag(2) is bonded to six equivalent Se(3) atoms to form AgSe6 octahedra that share corners with six equivalent In(1)Se6 octahedra, edges with six equivalent Ag(2)Se6 octahedra, and edges with six equivalent In(1)Se6 octahedra. The corner-sharing octahedral tilt angles are 2°. In(1) is bonded to three equivalent Se(2) and three equivalent Se(3) atoms to form InSe6 octahedra that share corners with three equivalent Ag(1)Se6 octahedra, corners with three equivalent Ag(2)Se6 octahedra, edges with three equivalent Ag(1)Se6 octahedra, edges with three equivalent Ag(2)Se6 octahedra, and edges with six equivalent In(1)Se6 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. Sb(1) is bonded to six equivalent Se(1) atoms to form SbSe6 octahedra that share corners with six equivalent Ag(1)Se6 octahedra, edges with six equivalent Ag(1)Se6 octahedra, and edges with six equivalent Sb(1)Se6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are three inequivalent Se sites. In the first Se site, Se(1) is bonded to three equivalent Ag(1) and three equivalent Sb(1) atoms to form SeAg3Sb3 octahedra that share corners with three equivalent Se(1)Ag3Sb3 octahedra, corners with three equivalent Se(2)In3Ag3 octahedra, edges with three equivalent Se(2)In3Ag3 octahedra, and edges with nine equivalent Se(1)Ag3Sb3 octahedra. The corner-sharing octahedra are not tilted. In the second Se site, Se(2) is bonded to three equivalent Ag(1) and three equivalent In(1) atoms to form SeIn3Ag3 octahedra that share corners with three equivalent Se(1)Ag3Sb3 octahedra, corners with three equivalent Se(3)In3Ag3 octahedra, edges with three equivalent Se(1)Ag3Sb3 octahedra, edges with three equivalent Se(3)In3Ag3 octahedra, and edges with six equivalent Se(2)In3Ag3 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the third Se site, Se(3) is bonded to three equivalent Ag(2) and three equivalent In(1) atoms to form a mixture of edge and corner-sharing SeIn3Ag3 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. is represented by the CIF file [CIF]
data_In2Ag3SbSe6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.049
_cell_length_b   4.049
_cell_length_c   19.859
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   281.974
_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  0.667  0.333  0.333  1.0
  In  In1  1  0.333  0.667  0.667  1.0
  Ag  Ag2  1  0.667  0.333  0.831  1.0
  Ag  Ag3  1  0.333  0.667  0.169  1.0
  Ag  Ag4  1  0.000  0.000  0.500  1.0
  Sb  Sb5  1  0.000  0.000  0.000  1.0
  Se  Se6  1  0.333  0.667  0.914  1.0
  Se  Se7  1  0.000  0.000  0.251  1.0
  Se  Se8  1  0.667  0.333  0.587  1.0
  Se  Se9  1  0.667  0.333  0.086  1.0
  Se  Se10  1  0.333  0.667  0.413  1.0
  Se  Se11  1  0.000  0.000  0.749  1.0
[/CIF]
.