data_Y17Ir12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.32
_cell_length_b   9.32
_cell_length_c   9.32
_cell_angle_alpha   109.47
_cell_angle_beta   109.47
_cell_angle_gamma   109.47
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Y17Ir12
_chemical_formula_sum   'Y17 Ir12'
_cell_volume   622.25
_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
  Y  Y12  1  0.43  0.73  0.57  1.0
  Y  Y13  1  0.57  0.73  0.43  1.0
  Y  Y14  1  0.57  0.02  0.57  1.0
  Y  Y15  1  0.81  0.64  0.81  1.0
  Y  Y16  1  0.73  0.43  0.57  1.0
  Y  Y17  1  0.73  0.57  0.43  1.0
  Y  Y18  1  0.64  0.81  0.81  1.0
  Y  Y19  1  0.02  0.57  0.57  1.0
  Y  Y20  1  0.81  0.81  0.64  1.0
  Y  Y21  1  0.57  0.57  0.02  1.0
  Y  Y22  1  0.43  0.57  0.73  1.0
  Y  Y23  1  0.57  0.43  0.73  1.0
  Y  Y24  1  0.55  0.55  0.45  1.0
  Y  Y25  1  0.45  0.55  0.55  1.0
  Y  Y26  1  0.83  0.83  0.83  1.0
  Y  Y27  1  0.55  0.45  0.55  1.0
  Y  Y28  1  0.0  0.0  0.0  1.0
  Ir  Ir0  1  0.96  0.92  0.04  1.0
  Ir  Ir1  1  0.04  0.92  0.96  1.0
  Ir  Ir2  1  0.42  0.46  0.42  1.0
  Ir  Ir3  1  0.96  0.84  0.96  1.0
  Ir  Ir4  1  0.92  0.96  0.04  1.0
  Ir  Ir5  1  0.92  0.04  0.96  1.0
  Ir  Ir6  1  0.84  0.96  0.96  1.0
  Ir  Ir7  1  0.46  0.42  0.42  1.0
  Ir  Ir8  1  0.96  0.96  0.84  1.0
  Ir  Ir9  1  0.42  0.42  0.46  1.0
  Ir  Ir10  1  0.96  0.04  0.92  1.0
  Ir  Ir11  1  0.04  0.96  0.92  1.0

data_Y17Ir12
_symmetry_space_group_name_H-M   R3m
_cell_length_a   15.21
_cell_length_b   15.21
_cell_length_c   9.32
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Y17Ir12
_chemical_formula_sum   'Y51 Ir36'
_cell_volume   1866.76
_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+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
  Y  Y0  18  0.16  0.01  0.58  1.0
  Y  Y1  9  0.03  0.07  0.52  1.0
  Y  Y2  9  0.06  0.11  0.76  1.0
  Y  Y3  9  0.18  0.36  0.38  1.0
  Y  Y4  3  0.0  0.0  0.0  1.0
  Y  Y5  3  0.0  0.0  0.83  1.0
  Ir  Ir6  18  0.07  0.02  0.97  1.0
  Ir  Ir7  9  0.03  0.01  0.43  1.0
  Ir  Ir8  9  0.04  0.08  0.92  1.0

Y Y Y Y Y Y Y Y Y Y Y Y Y Y Y Y Y Ir Ir Ir Ir Ir Ir Ir Ir Ir Ir Ir Ir
Y17Ir12 crystallizes in the trigonal R3m space group. There are six inequivalent Y sites. In the first Y site, Y(1) is bonded in a 1-coordinate geometry to one Y(4) and two equivalent Y(2) atoms. The Y(1)-Y(4) bond length is 1.74 Å. There is one shorter (2.54 Å) and one longer (3.63 Å) Y(1)-Y(2) bond length. In the second Y site, Y(2) is bonded in a 6-coordinate geometry to four equivalent Y(1) and two equivalent Ir(1) atoms. Both Y(2)-Ir(1) bond lengths are 3.89 Å. In the third Y site, Y(3) is bonded in a 2-coordinate geometry to one Y(5) and one Ir(3) atom. The Y(3)-Y(5) bond length is 1.63 Å. The Y(3)-Ir(3) bond length is 1.57 Å. In the fourth Y site, Y(4) is bonded in a 2-coordinate geometry to two equivalent Y(1) and two equivalent Ir(2) atoms. Both Y(4)-Ir(2) bond lengths are 1.08 Å. In the fifth Y site, Y(5) is bonded in a 3-coordinate geometry to three equivalent Y(3) and three equivalent Ir(3) atoms. All Y(5)-Ir(3) bond lengths are 1.33 Å. In the sixth Y site, Y(6) is bonded in a 6-coordinate geometry to six equivalent Ir(1) atoms. All Y(6)-Ir(1) bond lengths are 1.01 Å. There are three inequivalent Ir sites. In the first Ir site, Ir(1) is bonded in a 3-coordinate geometry to one Y(2), one Y(6), one Ir(1), and one Ir(3) atom. The Ir(1)-Ir(1) bond length is 0.60 Å. The Ir(1)-Ir(3) bond length is 0.89 Å. In the second Ir site, Ir(2) is bonded in a 4-coordinate geometry to two equivalent Y(4) and two equivalent Ir(2) atoms. Both Ir(2)-Ir(2) bond lengths are 0.60 Å. In the third Ir site, Ir(3) is bonded in a distorted single-bond geometry to one Y(3), one Y(5), and two equivalent Ir(1) atoms.