The compound described by AgAlS2 is Ilmenite-like structured and crystallizes in the trigonal P3m1 space group. Ag(1) is bonded in a 4-coordinate geometry to one S(1) and three equivalent S(2) atoms. Al(1) is bonded to three equivalent S(1) and three equivalent S(2) atoms to form edge-sharing AlS6 octahedra. There are two inequivalent S sites. In the first S site, S(1) is bonded to one Ag(1) and three equivalent Al(1) atoms to form distorted SAl3Ag trigonal pyramids that share corners with six equivalent S(2)Al3Ag3 octahedra, corners with six equivalent S(1)Al3Ag trigonal pyramids, and edges with three equivalent S(2)Al3Ag3 octahedra. The corner-sharing octahedral tilt angles range from 3-49°. In the second S site, S(2) is bonded to three equivalent Ag(1) and three equivalent Al(1) atoms to form SAl3Ag3 octahedra that share corners with six equivalent S(1)Al3Ag trigonal pyramids, edges with six equivalent S(2)Al3Ag3 octahedra, and edges with three equivalent S(1)Al3Ag trigonal pyramids. is represented by the CIF card [CIF]
data_AlAgS2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.540
_cell_length_b   3.540
_cell_length_c   6.898
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   74.875
_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
  Al  Al0  1  0.000  0.000  0.008  1.0
  Ag  Ag1  1  0.333  0.667  0.543  1.0
  S  S2  1  0.333  0.667  0.189  1.0
  S  S3  1  0.667  0.333  0.805  1.0
[/CIF]
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The compound described by AgAlS2 is Ilmenite-like structured and crystallizes in the trigonal P3m1 space group. Ag(1) is bonded in a 4-coordinate geometry to one S(1) and three equivalent S(2) atoms. Al(1) is bonded to three equivalent S(1) and three equivalent S(2) atoms to form edge-sharing AlS6 octahedra. There are two inequivalent S sites. In the first S site, S(1) is bonded to one Ag(1) and three equivalent Al(1) atoms to form distorted SAl3Ag trigonal pyramids that share corners with six equivalent S(2)Al3Ag3 octahedra, corners with six equivalent S(1)Al3Ag trigonal pyramids, and edges with three equivalent S(2)Al3Ag3 octahedra. The corner-sharing octahedral tilt angles range from 3-49°. In the second S site, S(2) is bonded to three equivalent Ag(1) and three equivalent Al(1) atoms to form SAl3Ag3 octahedra that share corners with six equivalent S(1)Al3Ag trigonal pyramids, edges with six equivalent S(2)Al3Ag3 octahedra, and edges with three equivalent S(1)Al3Ag trigonal pyramids. is represented by the CIF card [CIF]
data_AlAgS2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.540
_cell_length_b   3.540
_cell_length_c   6.898
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   74.875
_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
  Al  Al0  1  0.000  0.000  0.008  1.0
  Ag  Ag1  1  0.333  0.667  0.543  1.0
  S  S2  1  0.333  0.667  0.189  1.0
  S  S3  1  0.667  0.333  0.805  1.0
[/CIF]
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