The material structure described by AgInSe2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. Ag(1) is bonded to six equivalent Se(1) atoms to form AgSe6 octahedra that share corners with six equivalent In(1)Se6 octahedra, edges with six equivalent Ag(1)Se6 octahedra, and edges with six equivalent In(1)Se6 octahedra. The corner-sharing octahedral tilt angles are 2°. In(1) is bonded to six equivalent Se(1) atoms to form InSe6 octahedra that share corners with six equivalent Ag(1)Se6 octahedra, edges with six equivalent Ag(1)Se6 octahedra, and edges with six equivalent In(1)Se6 octahedra. The corner-sharing octahedral tilt angles are 2°. Se(1) is bonded to three equivalent Ag(1) and three equivalent In(1) atoms to form a mixture of corner and edge-sharing SeIn3Ag3 octahedra. The corner-sharing octahedra are not tilted. is represented by the CIF card [CIF]
data_InAgSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.011
_cell_length_b   4.011
_cell_length_c   7.044
_cell_angle_alpha   73.458
_cell_angle_beta   73.458
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   92.690
_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  0.753  0.753  0.742  1.0
  Se  Se3  1  0.247  0.247  0.258  1.0
[/CIF]
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The material structure described by AgInSe2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. Ag(1) is bonded to six equivalent Se(1) atoms to form AgSe6 octahedra that share corners with six equivalent In(1)Se6 octahedra, edges with six equivalent Ag(1)Se6 octahedra, and edges with six equivalent In(1)Se6 octahedra. The corner-sharing octahedral tilt angles are 2°. In(1) is bonded to six equivalent Se(1) atoms to form InSe6 octahedra that share corners with six equivalent Ag(1)Se6 octahedra, edges with six equivalent Ag(1)Se6 octahedra, and edges with six equivalent In(1)Se6 octahedra. The corner-sharing octahedral tilt angles are 2°. Se(1) is bonded to three equivalent Ag(1) and three equivalent In(1) atoms to form a mixture of corner and edge-sharing SeIn3Ag3 octahedra. The corner-sharing octahedra are not tilted. is represented by the CIF card [CIF]
data_InAgSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.011
_cell_length_b   4.011
_cell_length_c   7.044
_cell_angle_alpha   73.458
_cell_angle_beta   73.458
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   92.690
_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  0.753  0.753  0.742  1.0
  Se  Se3  1  0.247  0.247  0.258  1.0
[/CIF]
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