The crystal structure described by AgInS2 crystallizes in the trigonal P3m1 space group. Ag(1) is bonded to two equivalent S(2) and three equivalent S(1) atoms to form AgS5 trigonal bipyramids that share corners with eight equivalent Ag(1)S5 trigonal bipyramids and edges with six equivalent In(1)S5 trigonal bipyramids. In(1) is bonded to two equivalent S(1) and three equivalent S(2) atoms to form InS5 trigonal bipyramids that share corners with eight equivalent In(1)S5 trigonal bipyramids and edges with six equivalent Ag(1)S5 trigonal bipyramids. There are two inequivalent S sites. In the first S site, S(1) is bonded to three equivalent Ag(1) and two equivalent In(1) atoms to form SIn2Ag3 trigonal bipyramids that share corners with eight equivalent S(1)In2Ag3 trigonal bipyramids and edges with six equivalent S(2)In3Ag2 trigonal bipyramids. In the second S site, S(2) is bonded to two equivalent Ag(1) and three equivalent In(1) atoms to form SIn3Ag2 trigonal bipyramids that share corners with eight equivalent S(2)In3Ag2 trigonal bipyramids and edges with six equivalent S(1)In2Ag3 trigonal bipyramids. is represented by the CIF card [CIF]
data_InAgS2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.561
_cell_length_b   4.561
_cell_length_c   5.394
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   97.183
_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  0.333  0.667  0.431  1.0
  Ag  Ag1  1  0.667  0.333  0.939  1.0
  S  S2  1  0.333  0.667  0.938  1.0
  S  S3  1  0.667  0.333  0.442  1.0
[/CIF]
.
The crystal structure described by AgInS2 crystallizes in the trigonal P3m1 space group. Ag(1) is bonded to two equivalent S(2) and three equivalent S(1) atoms to form AgS5 trigonal bipyramids that share corners with eight equivalent Ag(1)S5 trigonal bipyramids and edges with six equivalent In(1)S5 trigonal bipyramids. In(1) is bonded to two equivalent S(1) and three equivalent S(2) atoms to form InS5 trigonal bipyramids that share corners with eight equivalent In(1)S5 trigonal bipyramids and edges with six equivalent Ag(1)S5 trigonal bipyramids. There are two inequivalent S sites. In the first S site, S(1) is bonded to three equivalent Ag(1) and two equivalent In(1) atoms to form SIn2Ag3 trigonal bipyramids that share corners with eight equivalent S(1)In2Ag3 trigonal bipyramids and edges with six equivalent S(2)In3Ag2 trigonal bipyramids. In the second S site, S(2) is bonded to two equivalent Ag(1) and three equivalent In(1) atoms to form SIn3Ag2 trigonal bipyramids that share corners with eight equivalent S(2)In3Ag2 trigonal bipyramids and edges with six equivalent S(1)In2Ag3 trigonal bipyramids. is represented by the CIF card [CIF]
data_InAgS2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.561
_cell_length_b   4.561
_cell_length_c   5.394
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   97.183
_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  0.333  0.667  0.431  1.0
  Ag  Ag1  1  0.667  0.333  0.939  1.0
  S  S2  1  0.333  0.667  0.938  1.0
  S  S3  1  0.667  0.333  0.442  1.0
[/CIF]
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