The structure described by CuAlSnS4 is Spinel-derived structured and crystallizes in the orthorhombic Imma space group. Cu(1) is bonded to two equivalent S(1) and two equivalent S(2) atoms to form CuS4 tetrahedra that share corners with six equivalent Al(1)S6 octahedra and corners with six equivalent Sn(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 51-62°. Al(1) is bonded to two equivalent S(1) and four equivalent S(2) atoms to form AlS6 octahedra that share corners with six equivalent Cu(1)S4 tetrahedra, edges with two equivalent Al(1)S6 octahedra, and edges with four equivalent Sn(1)S6 octahedra. Sn(1) is bonded to two equivalent S(2) and four equivalent S(1) atoms to form SnS6 octahedra that share corners with six equivalent Cu(1)S4 tetrahedra, edges with two equivalent Sn(1)S6 octahedra, and edges with four equivalent Al(1)S6 octahedra. There are two inequivalent S sites. In the first S site, S(1) is bonded in a rectangular see-saw-like geometry to one Cu(1), one Al(1), and two equivalent Sn(1) atoms. In the second S site, S(2) is bonded in a rectangular see-saw-like geometry to one Cu(1), two equivalent Al(1), and one Sn(1) atom. is represented by the CIF file [CIF]
data_AlCuSnS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.267
_cell_length_b   7.267
_cell_length_c   7.267
_cell_angle_alpha   120.482
_cell_angle_beta   119.414
_cell_angle_gamma   90.092
_symmetry_Int_Tables_number   1
_cell_volume   271.509
_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  0.000  0.000  0.500  1.0
  Al  Al1  1  0.000  0.500  0.000  1.0
  Cu  Cu2  1  0.380  0.630  0.750  1.0
  Cu  Cu3  1  0.620  0.370  0.250  1.0
  Sn  Sn4  1  0.000  0.000  0.000  1.0
  Sn  Sn5  1  0.500  0.000  0.500  1.0
  S  S6  1  0.238  0.738  0.999  1.0
  S  S7  1  0.238  0.239  0.501  1.0
  S  S8  1  0.228  0.749  0.478  1.0
  S  S9  1  0.771  0.749  0.022  1.0
  S  S10  1  0.762  0.262  0.001  1.0
  S  S11  1  0.762  0.761  0.499  1.0
  S  S12  1  0.772  0.251  0.522  1.0
  S  S13  1  0.229  0.251  0.978  1.0
[/CIF]
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The structure described by CuAlSnS4 is Spinel-derived structured and crystallizes in the orthorhombic Imma space group. Cu(1) is bonded to two equivalent S(1) and two equivalent S(2) atoms to form CuS4 tetrahedra that share corners with six equivalent Al(1)S6 octahedra and corners with six equivalent Sn(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 51-62°. Al(1) is bonded to two equivalent S(1) and four equivalent S(2) atoms to form AlS6 octahedra that share corners with six equivalent Cu(1)S4 tetrahedra, edges with two equivalent Al(1)S6 octahedra, and edges with four equivalent Sn(1)S6 octahedra. Sn(1) is bonded to two equivalent S(2) and four equivalent S(1) atoms to form SnS6 octahedra that share corners with six equivalent Cu(1)S4 tetrahedra, edges with two equivalent Sn(1)S6 octahedra, and edges with four equivalent Al(1)S6 octahedra. There are two inequivalent S sites. In the first S site, S(1) is bonded in a rectangular see-saw-like geometry to one Cu(1), one Al(1), and two equivalent Sn(1) atoms. In the second S site, S(2) is bonded in a rectangular see-saw-like geometry to one Cu(1), two equivalent Al(1), and one Sn(1) atom. is represented by the CIF file [CIF]
data_AlCuSnS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.267
_cell_length_b   7.267
_cell_length_c   7.267
_cell_angle_alpha   120.482
_cell_angle_beta   119.414
_cell_angle_gamma   90.092
_symmetry_Int_Tables_number   1
_cell_volume   271.509
_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  0.000  0.000  0.500  1.0
  Al  Al1  1  0.000  0.500  0.000  1.0
  Cu  Cu2  1  0.380  0.630  0.750  1.0
  Cu  Cu3  1  0.620  0.370  0.250  1.0
  Sn  Sn4  1  0.000  0.000  0.000  1.0
  Sn  Sn5  1  0.500  0.000  0.500  1.0
  S  S6  1  0.238  0.738  0.999  1.0
  S  S7  1  0.238  0.239  0.501  1.0
  S  S8  1  0.228  0.749  0.478  1.0
  S  S9  1  0.771  0.749  0.022  1.0
  S  S10  1  0.762  0.262  0.001  1.0
  S  S11  1  0.762  0.761  0.499  1.0
  S  S12  1  0.772  0.251  0.522  1.0
  S  S13  1  0.229  0.251  0.978  1.0
[/CIF]
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