data_SbIr4Pd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.27
_cell_length_b   5.27
_cell_length_c   5.27
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SbIr4Pd
_chemical_formula_sum   'Sb1 Ir4 Pd1'
_cell_volume   103.23
_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
  Sb  Sb5  1  0.86  0.86  0.86  1.0
  Ir  Ir0  1  0.79  0.79  0.66  1.0
  Ir  Ir1  1  0.79  0.66  0.79  1.0
  Ir  Ir2  1  0.66  0.79  0.79  1.0
  Ir  Ir3  1  0.66  0.66  0.66  1.0
  Pd  Pd4  1  0.0  0.0  0.0  1.0

data_SbIr4Pd
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.27
_cell_length_b   5.27
_cell_length_c   12.9
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   SbIr4Pd
_chemical_formula_sum   'Sb3 Ir12 Pd3'
_cell_volume   309.68
_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
  Sb  Sb0  3  0.0  0.0  0.14  1.0
  Ir  Ir1  9  0.09  0.04  0.25  1.0
  Ir  Ir2  3  0.0  0.0  0.34  1.0
  Pd  Pd3  3  0.0  0.0  1.0  1.0

Sb Ir Ir Ir Ir Pd
Sb Ir Ir Ir Ir Pd 0 3 o o o 0 2 o o o 0 1 o o o 0 5 + + + 1 2 o o o 1 3 o o o 1 4 o o o 2 3 o o o 2 4 o o o 3 4 o o o 
Ir4PdSb is Copper structured and crystallizes in the trigonal R3m space group. The structure is zero-dimensional and consists of three Ir4PdSb clusters. There are two inequivalent Ir sites. In the first Ir site, Ir(1) is bonded in a 2-coordinate geometry to one Ir(2), two equivalent Ir(1), and one Sb(1) atom. The Ir(1)-Ir(2) bond length is 1.22 Å. Both Ir(1)-Ir(1) bond lengths are 0.71 Å. The Ir(1)-Sb(1) bond length is 1.55 Å. In the second Ir site, Ir(2) is bonded in a 3-coordinate geometry to three equivalent Ir(1) atoms. Pd(1) is bonded in a single-bond geometry to one Sb(1) atom. The Pd(1)-Sb(1) bond length is 1.78 Å. Sb(1) is bonded in a 4-coordinate geometry to three equivalent Ir(1) and one Pd(1) atom.