data_AlCu4Sb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.0
_cell_length_b   5.0
_cell_length_c   5.0
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlCu4Sb
_chemical_formula_sum   'Al1 Cu4 Sb1'
_cell_volume   88.48
_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  0.0  0.0  0.0  1.0
  Cu  Cu1  1  0.65  0.42  0.65  1.0
  Cu  Cu2  1  0.42  0.65  0.65  1.0
  Cu  Cu3  1  0.42  0.42  0.42  1.0
  Cu  Cu4  1  0.65  0.65  0.42  1.0
  Sb  Sb5  1  0.77  0.77  0.77  1.0

data_AlCu4Sb
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.0
_cell_length_b   5.0
_cell_length_c   12.25
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   AlCu4Sb
_chemical_formula_sum   'Al3 Cu12 Sb3'
_cell_volume   265.43
_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  3  0.0  0.0  0.0  1.0
  Cu  Cu1  9  0.15  0.07  0.43  1.0
  Cu  Cu2  3  0.0  0.0  0.58  1.0
  Sb  Sb3  3  0.0  0.0  0.23  1.0

Al Cu Cu Cu Cu Sb
Cu4AlSb crystallizes in the trigonal R3m space group. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a 6-coordinate geometry to one Cu(2), two equivalent Cu(1), one Al(1), and two equivalent Sb(1) atoms. The Cu(1)-Cu(2) bond length is 1.94 Å. Both Cu(1)-Cu(1) bond lengths are 1.12 Å. The Cu(1)-Al(1) bond length is 2.51 Å. There is one shorter (2.47 Å) and one longer (2.81 Å) Cu(1)-Sb(1) bond length. In the second Cu site, Cu(2) is bonded in a 9-coordinate geometry to three equivalent Cu(1), three equivalent Al(1), and three equivalent Sb(1) atoms. All Cu(2)-Al(1) bond lengths are 3.10 Å. All Cu(2)-Sb(1) bond lengths are 2.89 Å. Al(1) is bonded in a 10-coordinate geometry to three equivalent Cu(1), three equivalent Cu(2), and four equivalent Sb(1) atoms. There is one shorter (2.84 Å) and three longer (3.14 Å) Al(1)-Sb(1) bond lengths. Sb(1) is bonded in a 13-coordinate geometry to three equivalent Cu(2), six equivalent Cu(1), and four equivalent Al(1) atoms.