The compound described by Al(CuS2)3 crystallizes in the tetragonal I-42d space group. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to two equivalent S(1) and two equivalent S(2) atoms to form CuS4 tetrahedra that share corners with two equivalent Cu(1)S4 tetrahedra, corners with two equivalent Cu(2)S4 tetrahedra, and corners with two equivalent Al(1)S4 tetrahedra. In the second Cu site, Cu(2) is bonded to four equivalent S(2) atoms to form CuS4 tetrahedra that share corners with four equivalent Cu(1)S4 tetrahedra and corners with four equivalent Al(1)S4 tetrahedra. Al(1) is bonded to four equivalent S(2) atoms to form AlS4 tetrahedra that share corners with four equivalent Cu(1)S4 tetrahedra and corners with four equivalent Cu(2)S4 tetrahedra. There are two inequivalent S sites. In the first S site, S(1) is bonded in a water-like geometry to two equivalent Cu(1) atoms. In the second S site, S(2) is bonded in a trigonal non-coplanar geometry to one Cu(1), one Cu(2), and one Al(1) atom. is represented by the CIF file [CIF]
data_Al(CuS2)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   15.597
_cell_length_b   15.597
_cell_length_c   15.597
_cell_angle_alpha   160.971
_cell_angle_beta   160.971
_cell_angle_gamma   27.038
_symmetry_Int_Tables_number   1
_cell_volume   403.177
_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  0.250  0.750  0.500  1.0
  Al  Al1  1  0.500  0.500  0.000  1.0
  Cu  Cu2  1  0.665  0.665  0.000  1.0
  Cu  Cu3  1  0.335  0.335  0.000  1.0
  Cu  Cu4  1  0.000  0.000  0.000  1.0
  Cu  Cu5  1  0.085  0.585  0.500  1.0
  Cu  Cu6  1  0.750  0.250  0.500  1.0
  Cu  Cu7  1  0.415  0.915  0.500  1.0
  S  S8  1  0.875  0.382  0.007  1.0
  S  S9  1  0.552  0.038  0.002  1.0
  S  S10  1  0.198  0.700  0.986  1.0
  S  S11  1  0.962  0.965  0.514  1.0
  S  S12  1  0.618  0.625  0.493  1.0
  S  S13  1  0.300  0.285  0.498  1.0
  S  S14  1  0.375  0.868  0.993  1.0
  S  S15  1  0.035  0.550  0.998  1.0
  S  S16  1  0.715  0.212  0.014  1.0
  S  S17  1  0.450  0.448  0.486  1.0
  S  S18  1  0.132  0.125  0.507  1.0
  S  S19  1  0.788  0.802  0.502  1.0
[/CIF]
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The compound described by Al(CuS2)3 crystallizes in the tetragonal I-42d space group. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to two equivalent S(1) and two equivalent S(2) atoms to form CuS4 tetrahedra that share corners with two equivalent Cu(1)S4 tetrahedra, corners with two equivalent Cu(2)S4 tetrahedra, and corners with two equivalent Al(1)S4 tetrahedra. In the second Cu site, Cu(2) is bonded to four equivalent S(2) atoms to form CuS4 tetrahedra that share corners with four equivalent Cu(1)S4 tetrahedra and corners with four equivalent Al(1)S4 tetrahedra. Al(1) is bonded to four equivalent S(2) atoms to form AlS4 tetrahedra that share corners with four equivalent Cu(1)S4 tetrahedra and corners with four equivalent Cu(2)S4 tetrahedra. There are two inequivalent S sites. In the first S site, S(1) is bonded in a water-like geometry to two equivalent Cu(1) atoms. In the second S site, S(2) is bonded in a trigonal non-coplanar geometry to one Cu(1), one Cu(2), and one Al(1) atom. is represented by the CIF file [CIF]
data_Al(CuS2)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   15.597
_cell_length_b   15.597
_cell_length_c   15.597
_cell_angle_alpha   160.971
_cell_angle_beta   160.971
_cell_angle_gamma   27.038
_symmetry_Int_Tables_number   1
_cell_volume   403.177
_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  0.250  0.750  0.500  1.0
  Al  Al1  1  0.500  0.500  0.000  1.0
  Cu  Cu2  1  0.665  0.665  0.000  1.0
  Cu  Cu3  1  0.335  0.335  0.000  1.0
  Cu  Cu4  1  0.000  0.000  0.000  1.0
  Cu  Cu5  1  0.085  0.585  0.500  1.0
  Cu  Cu6  1  0.750  0.250  0.500  1.0
  Cu  Cu7  1  0.415  0.915  0.500  1.0
  S  S8  1  0.875  0.382  0.007  1.0
  S  S9  1  0.552  0.038  0.002  1.0
  S  S10  1  0.198  0.700  0.986  1.0
  S  S11  1  0.962  0.965  0.514  1.0
  S  S12  1  0.618  0.625  0.493  1.0
  S  S13  1  0.300  0.285  0.498  1.0
  S  S14  1  0.375  0.868  0.993  1.0
  S  S15  1  0.035  0.550  0.998  1.0
  S  S16  1  0.715  0.212  0.014  1.0
  S  S17  1  0.450  0.448  0.486  1.0
  S  S18  1  0.132  0.125  0.507  1.0
  S  S19  1  0.788  0.802  0.502  1.0
[/CIF]
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