data_Al5CuS8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.08
_cell_length_b   7.08
_cell_length_c   7.08
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Al5CuS8
_chemical_formula_sum   'Al5 Cu1 S8'
_cell_volume   251.25
_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  0.82  0.19  0.82  1.0
  Al  Al1  1  0.19  0.82  0.82  1.0
  Al  Al2  1  0.82  0.82  0.19  1.0
  Al  Al3  1  0.19  0.19  0.19  1.0
  Al  Al4  1  0.0  0.0  0.0  1.0
  Cu  Cu5  1  0.5  0.5  0.5  1.0
  S  S6  1  0.82  0.82  0.82  1.0
  S  S7  1  0.19  0.19  0.82  1.0
  S  S8  1  0.82  0.19  0.19  1.0
  S  S9  1  0.19  0.82  0.19  1.0
  S  S10  1  0.35  0.68  0.35  1.0
  S  S11  1  0.68  0.35  0.35  1.0
  S  S12  1  0.35  0.35  0.68  1.0
  S  S13  1  0.68  0.68  0.68  1.0

data_Al5CuS8
_symmetry_space_group_name_H-M   R3m
_cell_length_a   7.08
_cell_length_b   7.08
_cell_length_c   17.35
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Al5CuS8
_chemical_formula_sum   'Al15 Cu3 S24'
_cell_volume   753.76
_cell_formula_units_Z   3
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x-y, z'
  3  '-x+y, -x, z'
  4  '-y, -x, z'
  5  '-x+y, y, z'
  6  'x, x-y, z'
  7  'x+1/3, y+2/3, z+2/3'
  8  '-y+1/3, x-y+2/3, z+2/3'
  9  '-x+y+1/3, -x+2/3, z+2/3'
  10  '-y+1/3, -x+2/3, z+2/3'
  11  '-x+y+1/3, y+2/3, z+2/3'
  12  'x+1/3, x-y+2/3, z+2/3'
  13  'x+2/3, y+1/3, z+1/3'
  14  '-y+2/3, x-y+1/3, z+1/3'
  15  '-x+y+2/3, -x+1/3, z+1/3'
  16  '-y+2/3, -x+1/3, z+1/3'
  17  '-x+y+2/3, y+1/3, z+1/3'
  18  'x+2/3, x-y+1/3, z+1/3'
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  9  0.09  0.54  0.72  1.0
  Al  Al1  3  0.0  0.0  -0.0  1.0
  Al  Al2  3  0.0  0.0  0.81  1.0
  Cu  Cu3  3  0.0  0.0  0.5  1.0
  S  S4  9  0.11  0.56  0.21  1.0
  S  S5  9  0.21  0.42  0.6  1.0
  S  S6  3  0.0  0.0  0.18  1.0
  S  S7  3  0.0  0.0  0.32  1.0

Al Al Al Al Al Cu S S S S S S S S
CuAl5S8 crystallizes in the trigonal R3m space group. Cu(1) is bonded in a 3-coordinate geometry to one S(4) and three equivalent S(3) atoms. The Cu(1)-S(4) bond length is 3.05 Å. All Cu(1)-S(3) bond lengths are 1.60 Å. There are three inequivalent Al sites. In the first Al site, Al(1) is bonded in a 5-coordinate geometry to one Al(3), one S(1), one S(4), and two equivalent S(2) atoms. The Al(1)-Al(3) bond length is 1.77 Å. The Al(1)-S(1) bond length is 2.64 Å. The Al(1)-S(4) bond length is 2.82 Å. Both Al(1)-S(2) bond lengths are 2.63 Å. In the second Al site, Al(2) is bonded in a 3-coordinate geometry to three equivalent S(2) atoms. All Al(2)-S(2) bond lengths are 2.62 Å. In the third Al site, Al(3) is bonded in a distorted octahedral geometry to three equivalent Al(1) and three equivalent S(2) atoms. All Al(3)-S(2) bond lengths are 1.95 Å. There are four inequivalent S sites. In the first S site, S(1) is bonded in a 4-coordinate geometry to three equivalent Al(1) and one S(4) atom. The S(1)-S(4) bond length is 2.47 Å. In the second S site, S(2) is bonded in a distorted single-bond geometry to one Al(2), one Al(3), and two equivalent Al(1) atoms. In the third S site, S(3) is bonded in a distorted single-bond geometry to one Cu(1) atom. In the fourth S site, S(4) is bonded in a 5-coordinate geometry to one Cu(1), three equivalent Al(1), and one S(1) atom.