The material described by AgGaS2 is Chalcopyrite structured and crystallizes in the monoclinic Cc space group. Ag(1) is bonded to two equivalent S(1) and two equivalent S(2) atoms to form AgS4 tetrahedra that share corners with four equivalent Ag(1)S4 tetrahedra and corners with eight equivalent Ga(1)S4 tetrahedra. Ga(1) is bonded to two equivalent S(1) and two equivalent S(2) atoms to form GaS4 tetrahedra that share corners with four equivalent Ga(1)S4 tetrahedra and corners with eight equivalent Ag(1)S4 tetrahedra. There are two inequivalent S sites. In the first S site, S(1) is bonded to two equivalent Ag(1) and two equivalent Ga(1) atoms to form corner-sharing SGa2Ag2 tetrahedra. In the second S site, S(2) is bonded to two equivalent Ag(1) and two equivalent Ga(1) atoms to form corner-sharing SGa2Ag2 tetrahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_GaAgS2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.779
_cell_length_b   5.779
_cell_length_c   6.633
_cell_angle_alpha   64.777
_cell_angle_beta   64.777
_cell_angle_gamma   90.057
_symmetry_Int_Tables_number   1
_cell_volume   176.710
_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
  Ga  Ga0  1  0.368  0.613  0.992  1.0
  Ga  Ga1  1  0.613  0.368  0.492  1.0
  Ag  Ag2  1  0.900  0.106  0.995  1.0
  Ag  Ag3  1  0.106  0.900  0.495  1.0
  S  S4  1  0.278  0.507  0.730  1.0
  S  S5  1  0.995  0.690  0.258  1.0
  S  S6  1  0.507  0.278  0.230  1.0
  S  S7  1  0.690  0.995  0.758  1.0
[/CIF]
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The material described by AgGaS2 is Chalcopyrite structured and crystallizes in the monoclinic Cc space group. Ag(1) is bonded to two equivalent S(1) and two equivalent S(2) atoms to form AgS4 tetrahedra that share corners with four equivalent Ag(1)S4 tetrahedra and corners with eight equivalent Ga(1)S4 tetrahedra. Ga(1) is bonded to two equivalent S(1) and two equivalent S(2) atoms to form GaS4 tetrahedra that share corners with four equivalent Ga(1)S4 tetrahedra and corners with eight equivalent Ag(1)S4 tetrahedra. There are two inequivalent S sites. In the first S site, S(1) is bonded to two equivalent Ag(1) and two equivalent Ga(1) atoms to form corner-sharing SGa2Ag2 tetrahedra. In the second S site, S(2) is bonded to two equivalent Ag(1) and two equivalent Ga(1) atoms to form corner-sharing SGa2Ag2 tetrahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_GaAgS2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.779
_cell_length_b   5.779
_cell_length_c   6.633
_cell_angle_alpha   64.777
_cell_angle_beta   64.777
_cell_angle_gamma   90.057
_symmetry_Int_Tables_number   1
_cell_volume   176.710
_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
  Ga  Ga0  1  0.368  0.613  0.992  1.0
  Ga  Ga1  1  0.613  0.368  0.492  1.0
  Ag  Ag2  1  0.900  0.106  0.995  1.0
  Ag  Ag3  1  0.106  0.900  0.495  1.0
  S  S4  1  0.278  0.507  0.730  1.0
  S  S5  1  0.995  0.690  0.258  1.0
  S  S6  1  0.507  0.278  0.230  1.0
  S  S7  1  0.690  0.995  0.758  1.0
[/CIF]
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