The material described by Al2(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 six equivalent Al(1)S4 tetrahedra. In the second Cu site, Cu(2) is bonded to four equivalent S(1) 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 two equivalent S(1) and two equivalent S(2) atoms to form AlS4 tetrahedra that share corners with two equivalent Cu(2)S4 tetrahedra, corners with two equivalent Al(1)S4 tetrahedra, and corners with six equivalent Cu(1)S4 tetrahedra. There are two inequivalent S sites. In the first S site, S(1) is bonded in a trigonal non-coplanar geometry to one Cu(1), one Cu(2), and one Al(1) atom. In the second S site, S(2) is bonded to two equivalent Cu(1) and two equivalent Al(1) atoms to form corner-sharing SAl2Cu2 tetrahedra. is represented by the CIF card [CIF]
data_Al2(CuS2)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   16.306
_cell_length_b   16.306
_cell_length_c   16.306
_cell_angle_alpha   161.596
_cell_angle_beta   161.596
_cell_angle_gamma   26.142
_symmetry_Int_Tables_number   1
_cell_volume   432.041
_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  0.919  0.419  0.500  1.0
  Al  Al1  1  0.581  0.081  0.500  1.0
  Al  Al2  1  0.831  0.831  0.000  1.0
  Al  Al3  1  0.169  0.169  0.000  1.0
  Cu  Cu4  1  0.331  0.331  0.000  1.0
  Cu  Cu5  1  0.000  0.000  0.000  1.0
  Cu  Cu6  1  0.669  0.669  0.000  1.0
  Cu  Cu7  1  0.750  0.250  0.500  1.0
  Cu  Cu8  1  0.419  0.919  0.500  1.0
  Cu  Cu9  1  0.081  0.581  0.500  1.0
  S  S10  1  0.537  0.038  0.993  1.0
  S  S11  1  0.213  0.706  0.001  1.0
  S  S12  1  0.875  0.377  0.002  1.0
  S  S13  1  0.623  0.625  0.498  1.0
  S  S14  1  0.294  0.294  0.507  1.0
  S  S15  1  0.962  0.956  0.499  1.0
  S  S16  1  0.044  0.544  0.007  1.0
  S  S17  1  0.706  0.212  0.999  1.0
  S  S18  1  0.375  0.873  0.998  1.0
  S  S19  1  0.127  0.125  0.502  1.0
  S  S20  1  0.788  0.787  0.493  1.0
  S  S21  1  0.456  0.463  0.501  1.0
[/CIF]
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The material described by Al2(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 six equivalent Al(1)S4 tetrahedra. In the second Cu site, Cu(2) is bonded to four equivalent S(1) 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 two equivalent S(1) and two equivalent S(2) atoms to form AlS4 tetrahedra that share corners with two equivalent Cu(2)S4 tetrahedra, corners with two equivalent Al(1)S4 tetrahedra, and corners with six equivalent Cu(1)S4 tetrahedra. There are two inequivalent S sites. In the first S site, S(1) is bonded in a trigonal non-coplanar geometry to one Cu(1), one Cu(2), and one Al(1) atom. In the second S site, S(2) is bonded to two equivalent Cu(1) and two equivalent Al(1) atoms to form corner-sharing SAl2Cu2 tetrahedra. is represented by the CIF card [CIF]
data_Al2(CuS2)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   16.306
_cell_length_b   16.306
_cell_length_c   16.306
_cell_angle_alpha   161.596
_cell_angle_beta   161.596
_cell_angle_gamma   26.142
_symmetry_Int_Tables_number   1
_cell_volume   432.041
_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  0.919  0.419  0.500  1.0
  Al  Al1  1  0.581  0.081  0.500  1.0
  Al  Al2  1  0.831  0.831  0.000  1.0
  Al  Al3  1  0.169  0.169  0.000  1.0
  Cu  Cu4  1  0.331  0.331  0.000  1.0
  Cu  Cu5  1  0.000  0.000  0.000  1.0
  Cu  Cu6  1  0.669  0.669  0.000  1.0
  Cu  Cu7  1  0.750  0.250  0.500  1.0
  Cu  Cu8  1  0.419  0.919  0.500  1.0
  Cu  Cu9  1  0.081  0.581  0.500  1.0
  S  S10  1  0.537  0.038  0.993  1.0
  S  S11  1  0.213  0.706  0.001  1.0
  S  S12  1  0.875  0.377  0.002  1.0
  S  S13  1  0.623  0.625  0.498  1.0
  S  S14  1  0.294  0.294  0.507  1.0
  S  S15  1  0.962  0.956  0.499  1.0
  S  S16  1  0.044  0.544  0.007  1.0
  S  S17  1  0.706  0.212  0.999  1.0
  S  S18  1  0.375  0.873  0.998  1.0
  S  S19  1  0.127  0.125  0.502  1.0
  S  S20  1  0.788  0.787  0.493  1.0
  S  S21  1  0.456  0.463  0.501  1.0
[/CIF]
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