The material described by ZnAl2(SeS)2 crystallizes in the monoclinic Pm space group. Zn(1) is bonded to one Se(2), two equivalent Se(1), and one S(1) atom to form ZnSe3S tetrahedra that share corners with two equivalent Zn(1)Se3S tetrahedra, corners with four equivalent Al(1)Se3S tetrahedra, and corners with four equivalent Al(2)SeS3 tetrahedra. There are two inequivalent Al sites. In the first Al site, Al(1) is bonded to one Se(1), two equivalent Se(2), and one S(2) atom to form AlSe3S tetrahedra that share corners with two equivalent Al(1)Se3S tetrahedra, corners with two equivalent Al(2)SeS3 tetrahedra, and corners with four equivalent Zn(1)Se3S tetrahedra. In the second Al site, Al(2) is bonded to one Se(1), one S(2), and two equivalent S(1) atoms to form AlSeS3 tetrahedra that share corners with two equivalent Al(1)Se3S tetrahedra, corners with two equivalent Al(2)SeS3 tetrahedra, and corners with four equivalent Zn(1)Se3S tetrahedra. There are two inequivalent Se sites. In the first Se site, Se(1) is bonded to two equivalent Zn(1), one Al(1), and one Al(2) atom to form corner-sharing SeAl2Zn2 tetrahedra. In the second Se site, Se(2) is bonded in a trigonal non-coplanar geometry to one Zn(1) and two equivalent Al(1) atoms. There are two 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. is represented by the CIF card [CIF]
data_Al2Zn(SeS)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.786
_cell_length_b   6.339
_cell_length_c   6.935
_cell_angle_alpha   89.563
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   166.437
_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  0.529  0.169  1.0
  Al  Al1  1  0.500  0.964  0.849  1.0
  Zn  Zn2  1  0.000  0.519  0.654  1.0
  Se  Se3  1  0.500  0.362  0.844  1.0
  Se  Se4  1  0.000  0.363  0.330  1.0
  S  S5  1  0.000  0.888  0.668  1.0
  S  S6  1  0.500  0.875  0.153  1.0
[/CIF]
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The material described by ZnAl2(SeS)2 crystallizes in the monoclinic Pm space group. Zn(1) is bonded to one Se(2), two equivalent Se(1), and one S(1) atom to form ZnSe3S tetrahedra that share corners with two equivalent Zn(1)Se3S tetrahedra, corners with four equivalent Al(1)Se3S tetrahedra, and corners with four equivalent Al(2)SeS3 tetrahedra. There are two inequivalent Al sites. In the first Al site, Al(1) is bonded to one Se(1), two equivalent Se(2), and one S(2) atom to form AlSe3S tetrahedra that share corners with two equivalent Al(1)Se3S tetrahedra, corners with two equivalent Al(2)SeS3 tetrahedra, and corners with four equivalent Zn(1)Se3S tetrahedra. In the second Al site, Al(2) is bonded to one Se(1), one S(2), and two equivalent S(1) atoms to form AlSeS3 tetrahedra that share corners with two equivalent Al(1)Se3S tetrahedra, corners with two equivalent Al(2)SeS3 tetrahedra, and corners with four equivalent Zn(1)Se3S tetrahedra. There are two inequivalent Se sites. In the first Se site, Se(1) is bonded to two equivalent Zn(1), one Al(1), and one Al(2) atom to form corner-sharing SeAl2Zn2 tetrahedra. In the second Se site, Se(2) is bonded in a trigonal non-coplanar geometry to one Zn(1) and two equivalent Al(1) atoms. There are two 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. is represented by the CIF card [CIF]
data_Al2Zn(SeS)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.786
_cell_length_b   6.339
_cell_length_c   6.935
_cell_angle_alpha   89.563
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   166.437
_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  0.529  0.169  1.0
  Al  Al1  1  0.500  0.964  0.849  1.0
  Zn  Zn2  1  0.000  0.519  0.654  1.0
  Se  Se3  1  0.500  0.362  0.844  1.0
  Se  Se4  1  0.000  0.363  0.330  1.0
  S  S5  1  0.000  0.888  0.668  1.0
  S  S6  1  0.500  0.875  0.153  1.0
[/CIF]
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