data_Al12Ir17
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.22
_cell_length_b   8.22
_cell_length_c   8.22
_cell_angle_alpha   109.47
_cell_angle_beta   109.47
_cell_angle_gamma   109.47
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Al12Ir17
_chemical_formula_sum   'Al12 Ir17'
_cell_volume   427.11
_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  0.84  0.11  0.84  1.0
  Al  Al1  1  0.91  0.85  0.91  1.0
  Al  Al2  1  0.09  0.64  0.91  1.0
  Al  Al3  1  0.91  0.64  0.09  1.0
  Al  Al4  1  0.09  0.91  0.64  1.0
  Al  Al5  1  0.91  0.09  0.64  1.0
  Al  Al6  1  0.91  0.91  0.85  1.0
  Al  Al7  1  0.84  0.84  0.11  1.0
  Al  Al8  1  0.64  0.91  0.09  1.0
  Al  Al9  1  0.64  0.09  0.91  1.0
  Al  Al10  1  0.11  0.84  0.84  1.0
  Al  Al11  1  0.85  0.91  0.91  1.0
  Ir  Ir12  1  0.38  0.26  0.38  1.0
  Ir  Ir13  1  0.36  0.52  0.36  1.0
  Ir  Ir14  1  0.38  0.23  0.62  1.0
  Ir  Ir15  1  0.62  0.23  0.38  1.0
  Ir  Ir16  1  0.38  0.62  0.23  1.0
  Ir  Ir17  1  0.62  0.38  0.23  1.0
  Ir  Ir18  1  0.36  0.36  0.52  1.0
  Ir  Ir19  1  0.38  0.38  0.26  1.0
  Ir  Ir20  1  0.23  0.62  0.38  1.0
  Ir  Ir21  1  0.23  0.38  0.62  1.0
  Ir  Ir22  1  0.26  0.38  0.38  1.0
  Ir  Ir23  1  0.52  0.36  0.36  1.0
  Ir  Ir24  1  0.42  0.58  0.42  1.0
  Ir  Ir25  1  0.32  0.32  0.32  1.0
  Ir  Ir26  1  0.42  0.42  0.58  1.0
  Ir  Ir27  1  0.58  0.42  0.42  1.0
  Ir  Ir28  1  0.0  0.0  0.0  1.0

data_Al12Ir17
_symmetry_space_group_name_H-M   R3m
_cell_length_a   13.42
_cell_length_b   13.42
_cell_length_c   8.22
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Al12Ir17
_chemical_formula_sum   'Al36 Ir51'
_cell_volume   1281.34
_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+2/3, y+1/3, z+1/3'
  8  '-y+2/3, x-y+1/3, z+1/3'
  9  '-x+y+2/3, -x+1/3, z+1/3'
  10  '-y+2/3, -x+1/3, z+1/3'
  11  '-x+y+2/3, y+1/3, z+1/3'
  12  'x+2/3, x-y+1/3, z+1/3'
  13  'x+1/3, y+2/3, z+2/3'
  14  '-y+1/3, x-y+2/3, z+2/3'
  15  '-x+y+1/3, -x+2/3, z+2/3'
  16  '-y+1/3, -x+2/3, z+2/3'
  17  '-x+y+1/3, y+2/3, z+2/3'
  18  'x+1/3, x-y+2/3, z+2/3'
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  18  0.03  0.24  0.88  1.0
  Al  Al1  9  0.02  0.04  0.89  1.0
  Al  Al2  9  0.18  0.09  0.93  1.0
  Ir  Ir3  18  0.15  0.45  0.08  1.0
  Ir  Ir4  9  0.04  0.96  0.34  1.0
  Ir  Ir5  9  0.1  0.05  0.47  1.0
  Ir  Ir6  9  0.1  0.05  0.42  1.0
  Ir  Ir7  3  0.0  0.0  0.0  1.0
  Ir  Ir8  3  0.0  0.0  0.32  1.0

Al Al Al Al Al Al Al Al Al Al Al Al Ir Ir Ir Ir Ir Ir Ir Ir Ir Ir Ir Ir Ir Ir Ir Ir Ir
Ir17Al12 crystallizes in the trigonal R3m space group. There are six inequivalent Ir sites. In the first Ir site, Ir(1) is bonded in a 3-coordinate geometry to one Ir(5) and two equivalent Ir(2) atoms. The Ir(1)-Ir(5) bond length is 0.92 Å. Both Ir(1)-Ir(2) bond lengths are 1.24 Å. In the second Ir site, Ir(2) is bonded in a single-bond geometry to one Ir(4), two equivalent Ir(1), and two equivalent Ir(3) atoms. The Ir(2)-Ir(4) bond length is 0.48 Å. Both Ir(2)-Ir(3) bond lengths are 1.64 Å. In the third Ir site, Ir(3) is bonded in a 2-coordinate geometry to one Ir(2) and two equivalent Al(3) atoms. There is one shorter (2.95 Å) and one longer (3.35 Å) Ir(3)-Al(3) bond length. In the fourth Ir site, Ir(4) is bonded in a single-bond geometry to one Ir(2) atom. In the fifth Ir site, Ir(5) is bonded in a trigonal planar geometry to three equivalent Ir(1) atoms. In the sixth Ir site, Ir(6) is bonded in a 3-coordinate geometry to three equivalent Al(1) and three equivalent Al(2) atoms. All Ir(6)-Al(1) bond lengths are 2.20 Å. All Ir(6)-Al(2) bond lengths are 1.00 Å. There are three inequivalent Al sites. In the first Al site, Al(1) is bonded in a 5-coordinate geometry to one Ir(6), two equivalent Al(2), and two equivalent Al(3) atoms. Both Al(1)-Al(2) bond lengths are 1.96 Å. Both Al(1)-Al(3) bond lengths are 1.91 Å. In the second Al site, Al(2) is bonded in a 3-coordinate geometry to one Ir(6), two equivalent Al(1), two equivalent Al(2), and two equivalent Al(3) atoms. Both Al(2)-Al(2) bond lengths are 0.75 Å. Both Al(2)-Al(3) bond lengths are 2.69 Å. In the third Al site, Al(3) is bonded in a 5-coordinate geometry to two equivalent Ir(3), one Al(1), one Al(2), and one Al(3) atom. The Al(3)-Al(3) bond length is 2.45 Å.