The material described by AgInSe2 is Caswellsilverite-like structured and crystallizes in the tetragonal P4/mmm space group. Ag(1) is bonded to two equivalent Se(1) and four equivalent Se(2) atoms to form AgSe6 octahedra that share corners with six equivalent Ag(1)Se6 octahedra, edges with four equivalent Ag(1)Se6 octahedra, and edges with eight equivalent In(1)Se6 octahedra. The corner-sharing octahedra are not tilted. In(1) is bonded to two equivalent Se(2) and four equivalent Se(1) atoms to form InSe6 octahedra that share corners with six equivalent In(1)Se6 octahedra, edges with four equivalent In(1)Se6 octahedra, and edges with eight equivalent Ag(1)Se6 octahedra. The corner-sharing octahedra are not tilted. There are two inequivalent Se sites. In the first Se site, Se(1) is bonded to two equivalent Ag(1) and four equivalent In(1) atoms to form SeIn4Ag2 octahedra that share corners with six equivalent Se(1)In4Ag2 octahedra, edges with four equivalent Se(1)In4Ag2 octahedra, and edges with eight equivalent Se(2)In2Ag4 octahedra. The corner-sharing octahedra are not tilted. In the second Se site, Se(2) is bonded to four equivalent Ag(1) and two equivalent In(1) atoms to form SeIn2Ag4 octahedra that share corners with six equivalent Se(2)In2Ag4 octahedra, edges with four equivalent Se(2)In2Ag4 octahedra, and edges with eight equivalent Se(1)In4Ag2 octahedra. The corner-sharing octahedra are not tilted. is represented by the CIF file [CIF]
data_InAgSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.044
_cell_length_b   4.044
_cell_length_c   5.647
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   92.335
_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  0.500  0.500  0.500  1.0
  Ag  Ag1  1  0.000  0.000  0.000  1.0
  Se  Se2  1  0.000  0.000  0.500  1.0
  Se  Se3  1  0.500  0.500  0.000  1.0
[/CIF]
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The material described by AgInSe2 is Caswellsilverite-like structured and crystallizes in the tetragonal P4/mmm space group. Ag(1) is bonded to two equivalent Se(1) and four equivalent Se(2) atoms to form AgSe6 octahedra that share corners with six equivalent Ag(1)Se6 octahedra, edges with four equivalent Ag(1)Se6 octahedra, and edges with eight equivalent In(1)Se6 octahedra. The corner-sharing octahedra are not tilted. In(1) is bonded to two equivalent Se(2) and four equivalent Se(1) atoms to form InSe6 octahedra that share corners with six equivalent In(1)Se6 octahedra, edges with four equivalent In(1)Se6 octahedra, and edges with eight equivalent Ag(1)Se6 octahedra. The corner-sharing octahedra are not tilted. There are two inequivalent Se sites. In the first Se site, Se(1) is bonded to two equivalent Ag(1) and four equivalent In(1) atoms to form SeIn4Ag2 octahedra that share corners with six equivalent Se(1)In4Ag2 octahedra, edges with four equivalent Se(1)In4Ag2 octahedra, and edges with eight equivalent Se(2)In2Ag4 octahedra. The corner-sharing octahedra are not tilted. In the second Se site, Se(2) is bonded to four equivalent Ag(1) and two equivalent In(1) atoms to form SeIn2Ag4 octahedra that share corners with six equivalent Se(2)In2Ag4 octahedra, edges with four equivalent Se(2)In2Ag4 octahedra, and edges with eight equivalent Se(1)In4Ag2 octahedra. The corner-sharing octahedra are not tilted. is represented by the CIF file [CIF]
data_InAgSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.044
_cell_length_b   4.044
_cell_length_c   5.647
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   92.335
_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  0.500  0.500  0.500  1.0
  Ag  Ag1  1  0.000  0.000  0.000  1.0
  Se  Se2  1  0.000  0.000  0.500  1.0
  Se  Se3  1  0.500  0.500  0.000  1.0
[/CIF]
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