The compound described by Al2(ZnS2)3 crystallizes in the trigonal R3 space group. Zn(1) is bonded to one S(1), one S(2), one S(3), and one S(4) atom to form ZnS4 tetrahedra that share corners with two equivalent Al(1)S4 tetrahedra, corners with two equivalent Al(2)S4 tetrahedra, and corners with six equivalent Zn(1)S4 tetrahedra. There are two inequivalent Al sites. In the first Al site, Al(1) is bonded to one S(4) and three equivalent S(1) atoms to form AlS4 tetrahedra that share corners with three equivalent Al(2)S4 tetrahedra and corners with six equivalent Zn(1)S4 tetrahedra. In the second Al site, Al(2) is bonded to one S(2) and three equivalent S(1) atoms to form AlS4 tetrahedra that share corners with three equivalent Al(1)S4 tetrahedra and corners with six equivalent Zn(1)S4 tetrahedra. There are four inequivalent S sites. In the first S site, S(1) is bonded in a trigonal non-coplanar geometry to one Zn(1), one Al(1), and one Al(2) atom. In the second S site, S(2) is bonded to three equivalent Zn(1) and one Al(2) atom to form corner-sharing SAlZn3 tetrahedra. In the third S site, S(3) is bonded in a trigonal non-coplanar geometry to three equivalent Zn(1) atoms. In the fourth S site, S(4) is bonded to three equivalent Zn(1) and one Al(1) atom to form corner-sharing SAlZn3 tetrahedra. is represented by the CIF file [CIF]
data_Al2(ZnS2)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.261
_cell_length_b   7.261
_cell_length_c   7.261
_cell_angle_alpha   54.164
_cell_angle_beta   54.164
_cell_angle_gamma   54.164
_symmetry_Int_Tables_number   1
_cell_volume   233.768
_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  0.001  0.001  0.001  1.0
  Al  Al1  1  0.664  0.664  0.664  1.0
  Zn  Zn2  1  0.815  0.181  0.505  1.0
  Zn  Zn3  1  0.505  0.815  0.181  1.0
  Zn  Zn4  1  0.181  0.505  0.815  1.0
  S  S5  1  0.952  0.292  0.640  1.0
  S  S6  1  0.640  0.952  0.292  1.0
  S  S7  1  0.292  0.640  0.952  1.0
  S  S8  1  0.788  0.788  0.788  1.0
  S  S9  1  0.453  0.453  0.453  1.0
  S  S10  1  0.125  0.125  0.125  1.0
[/CIF]
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The compound described by Al2(ZnS2)3 crystallizes in the trigonal R3 space group. Zn(1) is bonded to one S(1), one S(2), one S(3), and one S(4) atom to form ZnS4 tetrahedra that share corners with two equivalent Al(1)S4 tetrahedra, corners with two equivalent Al(2)S4 tetrahedra, and corners with six equivalent Zn(1)S4 tetrahedra. There are two inequivalent Al sites. In the first Al site, Al(1) is bonded to one S(4) and three equivalent S(1) atoms to form AlS4 tetrahedra that share corners with three equivalent Al(2)S4 tetrahedra and corners with six equivalent Zn(1)S4 tetrahedra. In the second Al site, Al(2) is bonded to one S(2) and three equivalent S(1) atoms to form AlS4 tetrahedra that share corners with three equivalent Al(1)S4 tetrahedra and corners with six equivalent Zn(1)S4 tetrahedra. There are four inequivalent S sites. In the first S site, S(1) is bonded in a trigonal non-coplanar geometry to one Zn(1), one Al(1), and one Al(2) atom. In the second S site, S(2) is bonded to three equivalent Zn(1) and one Al(2) atom to form corner-sharing SAlZn3 tetrahedra. In the third S site, S(3) is bonded in a trigonal non-coplanar geometry to three equivalent Zn(1) atoms. In the fourth S site, S(4) is bonded to three equivalent Zn(1) and one Al(1) atom to form corner-sharing SAlZn3 tetrahedra. is represented by the CIF file [CIF]
data_Al2(ZnS2)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.261
_cell_length_b   7.261
_cell_length_c   7.261
_cell_angle_alpha   54.164
_cell_angle_beta   54.164
_cell_angle_gamma   54.164
_symmetry_Int_Tables_number   1
_cell_volume   233.768
_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  0.001  0.001  0.001  1.0
  Al  Al1  1  0.664  0.664  0.664  1.0
  Zn  Zn2  1  0.815  0.181  0.505  1.0
  Zn  Zn3  1  0.505  0.815  0.181  1.0
  Zn  Zn4  1  0.181  0.505  0.815  1.0
  S  S5  1  0.952  0.292  0.640  1.0
  S  S6  1  0.640  0.952  0.292  1.0
  S  S7  1  0.292  0.640  0.952  1.0
  S  S8  1  0.788  0.788  0.788  1.0
  S  S9  1  0.453  0.453  0.453  1.0
  S  S10  1  0.125  0.125  0.125  1.0
[/CIF]
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