data_IrRu4Pb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.17
_cell_length_b   5.17
_cell_length_c   5.17
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   IrRu4Pb
_chemical_formula_sum   'Ir1 Ru4 Pb1'
_cell_volume   97.52
_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
  Ir  Ir0  1  0.0  0.0  0.0  1.0
  Ru  Ru2  1  0.73  0.73  0.58  1.0
  Ru  Ru3  1  0.73  0.58  0.73  1.0
  Ru  Ru4  1  0.58  0.73  0.73  1.0
  Ru  Ru5  1  0.58  0.58  0.58  1.0
  Pb  Pb1  1  0.83  0.83  0.83  1.0

data_IrRu4Pb
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.17
_cell_length_b   5.17
_cell_length_c   12.66
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   IrRu4Pb
_chemical_formula_sum   'Ir3 Ru12 Pb3'
_cell_volume   292.57
_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
  Ru  Ru0  9  0.1  0.05  0.32  1.0
  Ir  Ir1  3  0.0  0.0  0.0  1.0
  Ru  Ru2  3  0.0  0.0  0.42  1.0
  Pb  Pb3  3  0.0  0.0  0.17  1.0

Ir Ru Ru Ru Ru Pb
Ir Ru Ru Ru Ru Pb 0 5 - - - 0 1 - - o 0 2 - o - 0 3 o - - 1 2 o o o 1 3 o o o 1 4 o o o 1 5 o o o 2 3 o o o 2 4 o o o 2 5 o o o 3 4 o o o 3 5 o o o 
Ru4IrPb crystallizes in the trigonal R3m space group. There are two inequivalent Ru sites. In the first Ru site, Ru(1) is bonded in a 2-coordinate geometry to one Ru(2), two equivalent Ru(1), one Ir(1), and one Pb(1) atom. The Ru(1)-Ru(2) bond length is 1.39 Å. Both Ru(1)-Ru(1) bond lengths are 0.80 Å. The Ru(1)-Ir(1) bond length is 2.53 Å. The Ru(1)-Pb(1) bond length is 1.92 Å. In the second Ru site, Ru(2) is bonded in a 6-coordinate geometry to three equivalent Ru(1) and three equivalent Pb(1) atoms. All Ru(2)-Pb(1) bond lengths are 3.16 Å. Ir(1) is bonded in a distorted trigonal pyramidal geometry to three equivalent Ru(1) and one Pb(1) atom. The Ir(1)-Pb(1) bond length is 2.19 Å. Pb(1) is bonded in a 7-coordinate geometry to three equivalent Ru(1), three equivalent Ru(2), and one Ir(1) atom.