The crystal structure described by Zn2Al2S5 crystallizes in the monoclinic P2_1 space group. There are two inequivalent Zn sites. In the first Zn site, Zn(1) is bonded to one S(4), one S(5), and two equivalent S(1) atoms to form ZnS4 tetrahedra that share  a cornercorner with one Al(1)S4 tetrahedra, corners with two equivalent Zn(1)S4 tetrahedra, corners with three equivalent Zn(2)S4 tetrahedra, and corners with four equivalent Al(2)S4 tetrahedra. In the second Zn site, Zn(2) 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(2)S4 tetrahedra, corners with three equivalent Zn(1)S4 tetrahedra, and corners with four equivalent Al(1)S4 tetrahedra. There are two inequivalent Al sites. In the first Al site, Al(1) is bonded to one S(2), one S(4), and two equivalent S(3) atoms to form AlS4 tetrahedra that share  a cornercorner with one Zn(1)S4 tetrahedra,  a cornercorner with one Al(2)S4 tetrahedra, corners with two equivalent Al(1)S4 tetrahedra, and corners with four equivalent Zn(2)S4 tetrahedra. In the second Al site, Al(2) is bonded to one S(1), one S(2), and two equivalent S(5) atoms to form AlS4 tetrahedra that share  a cornercorner with one Al(1)S4 tetrahedra, corners with two equivalent Zn(2)S4 tetrahedra, corners with two equivalent Al(2)S4 tetrahedra, and corners with four equivalent Zn(1)S4 tetrahedra. There are five inequivalent S sites. In the first S site, S(1) is bonded to one Zn(2), two equivalent Zn(1), and one Al(2) atom to form corner-sharing SAlZn3 tetrahedra. In the second S site, S(2) is bonded in a trigonal non-coplanar geometry to one Zn(2), one Al(1), and one Al(2) atom. In the third S site, S(3) is bonded in a trigonal non-coplanar geometry to one Zn(2) and two equivalent Al(1) atoms. In the fourth S site, S(4) is bonded in a trigonal non-coplanar geometry to one Zn(1), one Zn(2), and one Al(1) atom. In the fifth S site, S(5) is bonded in a trigonal non-coplanar geometry to one Zn(1) and two equivalent Al(2) atoms. is represented by the CIF card [CIF]
data_Al2Zn2S5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.145
_cell_length_b   6.502
_cell_length_c   9.880
_cell_angle_alpha   70.868
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   372.927
_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
  Al  Al0  1  0.878  0.162  0.500  1.0
  Al  Al1  1  0.876  0.371  0.103  1.0
  Al  Al2  1  0.376  0.629  0.897  1.0
  Al  Al3  1  0.378  0.838  0.500  1.0
  Zn  Zn4  1  0.879  0.969  0.889  1.0
  Zn  Zn5  1  0.865  0.760  0.309  1.0
  Zn  Zn6  1  0.379  0.031  0.111  1.0
  Zn  Zn7  1  0.365  0.240  0.691  1.0
  S  S8  1  0.494  0.960  0.901  1.0
  S  S9  1  0.502  0.573  0.699  1.0
  S  S10  1  0.509  0.164  0.495  1.0
  S  S11  1  0.490  0.756  0.310  1.0
  S  S12  1  0.507  0.377  0.095  1.0
  S  S13  1  0.994  0.040  0.099  1.0
  S  S14  1  0.007  0.623  0.905  1.0
  S  S15  1  0.990  0.244  0.690  1.0
  S  S16  1  0.009  0.836  0.505  1.0
  S  S17  1  0.002  0.427  0.301  1.0
[/CIF]
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The crystal structure described by Zn2Al2S5 crystallizes in the monoclinic P2_1 space group. There are two inequivalent Zn sites. In the first Zn site, Zn(1) is bonded to one S(4), one S(5), and two equivalent S(1) atoms to form ZnS4 tetrahedra that share  a cornercorner with one Al(1)S4 tetrahedra, corners with two equivalent Zn(1)S4 tetrahedra, corners with three equivalent Zn(2)S4 tetrahedra, and corners with four equivalent Al(2)S4 tetrahedra. In the second Zn site, Zn(2) 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(2)S4 tetrahedra, corners with three equivalent Zn(1)S4 tetrahedra, and corners with four equivalent Al(1)S4 tetrahedra. There are two inequivalent Al sites. In the first Al site, Al(1) is bonded to one S(2), one S(4), and two equivalent S(3) atoms to form AlS4 tetrahedra that share  a cornercorner with one Zn(1)S4 tetrahedra,  a cornercorner with one Al(2)S4 tetrahedra, corners with two equivalent Al(1)S4 tetrahedra, and corners with four equivalent Zn(2)S4 tetrahedra. In the second Al site, Al(2) is bonded to one S(1), one S(2), and two equivalent S(5) atoms to form AlS4 tetrahedra that share  a cornercorner with one Al(1)S4 tetrahedra, corners with two equivalent Zn(2)S4 tetrahedra, corners with two equivalent Al(2)S4 tetrahedra, and corners with four equivalent Zn(1)S4 tetrahedra. There are five inequivalent S sites. In the first S site, S(1) is bonded to one Zn(2), two equivalent Zn(1), and one Al(2) atom to form corner-sharing SAlZn3 tetrahedra. In the second S site, S(2) is bonded in a trigonal non-coplanar geometry to one Zn(2), one Al(1), and one Al(2) atom. In the third S site, S(3) is bonded in a trigonal non-coplanar geometry to one Zn(2) and two equivalent Al(1) atoms. In the fourth S site, S(4) is bonded in a trigonal non-coplanar geometry to one Zn(1), one Zn(2), and one Al(1) atom. In the fifth S site, S(5) is bonded in a trigonal non-coplanar geometry to one Zn(1) and two equivalent Al(2) atoms. is represented by the CIF card [CIF]
data_Al2Zn2S5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.145
_cell_length_b   6.502
_cell_length_c   9.880
_cell_angle_alpha   70.868
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   372.927
_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
  Al  Al0  1  0.878  0.162  0.500  1.0
  Al  Al1  1  0.876  0.371  0.103  1.0
  Al  Al2  1  0.376  0.629  0.897  1.0
  Al  Al3  1  0.378  0.838  0.500  1.0
  Zn  Zn4  1  0.879  0.969  0.889  1.0
  Zn  Zn5  1  0.865  0.760  0.309  1.0
  Zn  Zn6  1  0.379  0.031  0.111  1.0
  Zn  Zn7  1  0.365  0.240  0.691  1.0
  S  S8  1  0.494  0.960  0.901  1.0
  S  S9  1  0.502  0.573  0.699  1.0
  S  S10  1  0.509  0.164  0.495  1.0
  S  S11  1  0.490  0.756  0.310  1.0
  S  S12  1  0.507  0.377  0.095  1.0
  S  S13  1  0.994  0.040  0.099  1.0
  S  S14  1  0.007  0.623  0.905  1.0
  S  S15  1  0.990  0.244  0.690  1.0
  S  S16  1  0.009  0.836  0.505  1.0
  S  S17  1  0.002  0.427  0.301  1.0
[/CIF]
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