The material described by AgInS2 is Chalcopyrite structured and crystallizes in the tetragonal I-42d space group. Ag(1) is bonded to four equivalent S(1) atoms to form AgS4 tetrahedra that share corners with four equivalent Ag(1)S4 tetrahedra and corners with eight equivalent In(1)S4 tetrahedra. In(1) is bonded to four equivalent S(1) atoms to form InS4 tetrahedra that share corners with four equivalent In(1)S4 tetrahedra and corners with eight equivalent Ag(1)S4 tetrahedra. S(1) is bonded to two equivalent Ag(1) and two equivalent In(1) atoms to form corner-sharing SIn2Ag2 tetrahedra. is represented by the CIF file [CIF]
data_InAgS2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.874
_cell_length_b   5.874
_cell_length_c   7.051
_cell_angle_alpha   114.616
_cell_angle_beta   114.616
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   196.588
_cell_formula_units_Z   2
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  0.000  1.0
  In  In1  1  0.750  0.250  0.500  1.0
  Ag  Ag2  1  0.250  0.750  0.500  1.0
  Ag  Ag3  1  0.000  0.000  0.000  1.0
  S  S4  1  0.864  0.875  0.250  1.0
  S  S5  1  0.625  0.136  0.750  1.0
  S  S6  1  0.386  0.375  0.250  1.0
  S  S7  1  0.125  0.614  0.750  1.0
[/CIF]
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The material described by AgInS2 is Chalcopyrite structured and crystallizes in the tetragonal I-42d space group. Ag(1) is bonded to four equivalent S(1) atoms to form AgS4 tetrahedra that share corners with four equivalent Ag(1)S4 tetrahedra and corners with eight equivalent In(1)S4 tetrahedra. In(1) is bonded to four equivalent S(1) atoms to form InS4 tetrahedra that share corners with four equivalent In(1)S4 tetrahedra and corners with eight equivalent Ag(1)S4 tetrahedra. S(1) is bonded to two equivalent Ag(1) and two equivalent In(1) atoms to form corner-sharing SIn2Ag2 tetrahedra. is represented by the CIF file [CIF]
data_InAgS2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.874
_cell_length_b   5.874
_cell_length_c   7.051
_cell_angle_alpha   114.616
_cell_angle_beta   114.616
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   196.588
_cell_formula_units_Z   2
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  0.000  1.0
  In  In1  1  0.750  0.250  0.500  1.0
  Ag  Ag2  1  0.250  0.750  0.500  1.0
  Ag  Ag3  1  0.000  0.000  0.000  1.0
  S  S4  1  0.864  0.875  0.250  1.0
  S  S5  1  0.625  0.136  0.750  1.0
  S  S6  1  0.386  0.375  0.250  1.0
  S  S7  1  0.125  0.614  0.750  1.0
[/CIF]
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