The material structure described by ZnAl2S4 crystallizes in the monoclinic Pm space group. Zn(1) is bonded to one S(1), one S(4), and two equivalent S(3) atoms to form ZnS4 tetrahedra that share corners with two equivalent Zn(1)S4 tetrahedra, corners with four equivalent Al(1)S4 tetrahedra, and corners with four equivalent Al(2)S4 tetrahedra. There are two inequivalent Al sites. In the first Al site, Al(1) is bonded to one S(2), one S(3), and two equivalent S(4) atoms to form AlS4 tetrahedra that share corners with two equivalent Al(1)S4 tetrahedra, corners with two equivalent Al(2)S4 tetrahedra, and corners with four equivalent Zn(1)S4 tetrahedra. In the second Al site, Al(2) is bonded to one S(2), one S(3), and two equivalent S(1) atoms to form AlS4 tetrahedra that share corners with two equivalent Al(1)S4 tetrahedra, corners with two equivalent Al(2)S4 tetrahedra, and corners with four 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) and two equivalent Al(2) atoms. In the second S site, S(2) is bonded in a water-like geometry to one Al(1) and one Al(2) atom. In the third S site, S(3) is bonded to two equivalent Zn(1), one Al(1), and one Al(2) atom to form corner-sharing SAl2Zn2 tetrahedra. In the fourth S site, S(4) is bonded in a trigonal non-coplanar geometry to one Zn(1) and two equivalent Al(1) atoms. is represented by the CIF file [CIF]
data_Al2ZnS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.681
_cell_length_b   6.165
_cell_length_c   6.636
_cell_angle_alpha   89.670
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   150.595
_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  0.500  0.520  0.170  1.0
  Al  Al1  1  0.500  0.975  0.849  1.0
  Zn  Zn2  1  0.000  0.510  0.655  1.0
  S  S3  1  0.000  0.890  0.657  1.0
  S  S4  1  0.500  0.875  0.164  1.0
  S  S5  1  0.500  0.362  0.845  1.0
  S  S6  1  0.000  0.370  0.327  1.0
[/CIF]
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The material structure described by ZnAl2S4 crystallizes in the monoclinic Pm space group. Zn(1) is bonded to one S(1), one S(4), and two equivalent S(3) atoms to form ZnS4 tetrahedra that share corners with two equivalent Zn(1)S4 tetrahedra, corners with four equivalent Al(1)S4 tetrahedra, and corners with four equivalent Al(2)S4 tetrahedra. There are two inequivalent Al sites. In the first Al site, Al(1) is bonded to one S(2), one S(3), and two equivalent S(4) atoms to form AlS4 tetrahedra that share corners with two equivalent Al(1)S4 tetrahedra, corners with two equivalent Al(2)S4 tetrahedra, and corners with four equivalent Zn(1)S4 tetrahedra. In the second Al site, Al(2) is bonded to one S(2), one S(3), and two equivalent S(1) atoms to form AlS4 tetrahedra that share corners with two equivalent Al(1)S4 tetrahedra, corners with two equivalent Al(2)S4 tetrahedra, and corners with four 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) and two equivalent Al(2) atoms. In the second S site, S(2) is bonded in a water-like geometry to one Al(1) and one Al(2) atom. In the third S site, S(3) is bonded to two equivalent Zn(1), one Al(1), and one Al(2) atom to form corner-sharing SAl2Zn2 tetrahedra. In the fourth S site, S(4) is bonded in a trigonal non-coplanar geometry to one Zn(1) and two equivalent Al(1) atoms. is represented by the CIF file [CIF]
data_Al2ZnS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.681
_cell_length_b   6.165
_cell_length_c   6.636
_cell_angle_alpha   89.670
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   150.595
_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  0.500  0.520  0.170  1.0
  Al  Al1  1  0.500  0.975  0.849  1.0
  Zn  Zn2  1  0.000  0.510  0.655  1.0
  S  S3  1  0.000  0.890  0.657  1.0
  S  S4  1  0.500  0.875  0.164  1.0
  S  S5  1  0.500  0.362  0.845  1.0
  S  S6  1  0.000  0.370  0.327  1.0
[/CIF]
.