data_IrPd5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.15
_cell_length_b   5.15
_cell_length_c   5.15
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   IrPd5
_chemical_formula_sum   'Ir1 Pd5'
_cell_volume   96.69
_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  0.82  0.82  0.82  1.0
  Pd  Pd1  1  0.73  0.73  0.55  1.0
  Pd  Pd2  1  0.0  0.0  0.0  1.0
  Pd  Pd3  1  0.55  0.73  0.73  1.0
  Pd  Pd4  1  0.55  0.55  0.55  1.0
  Pd  Pd5  1  0.73  0.55  0.73  1.0

data_IrPd5
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.15
_cell_length_b   5.15
_cell_length_c   12.62
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   IrPd5
_chemical_formula_sum   'Ir3 Pd15'
_cell_volume   290.06
_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
  Pd  Pd0  9  0.12  0.06  0.33  1.0
  Pd  Pd1  3  0.0  0.0  0.0  1.0
  Ir  Ir2  3  0.0  0.0  0.18  1.0
  Pd  Pd3  3  0.0  0.0  0.45  1.0

Ir Pd Pd Pd Pd Pd
Ir Pd Pd Pd Pd Pd 0 5 o o o 0 3 o o o 0 1 o o o 0 2 + + + 1 5 o o o 1 3 o o o 1 2 + + o 1 4 o o o 2 5 - o - 2 3 o - - 3 5 o o o 3 4 o o o 4 5 o o o 
IrPd5 crystallizes in the trigonal R3m space group. Ir(1) is bonded in a 7-coordinate geometry to one Pd(2), three equivalent Pd(1), and three equivalent Pd(3) atoms. The Ir(1)-Pd(2) bond length is 2.25 Å. All Ir(1)-Pd(1) bond lengths are 1.95 Å. All Ir(1)-Pd(3) bond lengths are 3.08 Å. There are three inequivalent Pd sites. In the first Pd site, Pd(1) is bonded in a 2-coordinate geometry to one Ir(1), one Pd(2), one Pd(3), and two equivalent Pd(1) atoms. The Pd(1)-Pd(2) bond length is 2.44 Å. The Pd(1)-Pd(3) bond length is 1.61 Å. Both Pd(1)-Pd(1) bond lengths are 0.93 Å. In the second Pd site, Pd(2) is bonded in a trigonal pyramidal geometry to one Ir(1) and three equivalent Pd(1) atoms. In the third Pd site, Pd(3) is bonded in a 6-coordinate geometry to three equivalent Ir(1) and three equivalent Pd(1) atoms.