data_Ba2IrPd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.28
_cell_length_b   5.28
_cell_length_c   5.28
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2IrPd
_chemical_formula_sum   'Ba2 Ir1 Pd1'
_cell_volume   104.37
_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
  Ba  Ba0  1  0.87  0.87  0.87  1.0
  Ba  Ba1  1  0.74  0.74  0.74  1.0
  Ir  Ir2  1  0.61  0.61  0.61  1.0
  Pd  Pd3  1  0.0  0.0  0.0  1.0

data_Ba2IrPd
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.28
_cell_length_b   5.28
_cell_length_c   12.94
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Ba2IrPd
_chemical_formula_sum   'Ba6 Ir3 Pd3'
_cell_volume   313.1
_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
  Ba  Ba0  3  0.0  0.0  0.13  1.0
  Ba  Ba1  3  0.0  0.0  0.26  1.0
  Ir  Ir2  3  0.0  0.0  0.39  1.0
  Pd  Pd3  3  0.0  0.0  1.0  1.0

Ba Ba Ir Pd
Ba Ba Ir Pd 0 1 o o o 0 3 + + + 1 2 o o o 
BaIrBaPd is diamond structured and crystallizes in the trigonal R3m space group. The structure is zero-dimensional and consists of three BaIr clusters and three BaPd clusters. In each BaIr cluster, Ba(2) is bonded in a distorted single-bond geometry to one Ir(1) atom. The Ba(2)-Ir(1) bond length is 1.70 Å. Ir(1) is bonded in a single-bond geometry to one Ba(2) atom. In each BaPd cluster, Ba(1) is bonded in a distorted single-bond geometry to one Pd(1) atom. The Ba(1)-Pd(1) bond length is 1.70 Å. Pd(1) is bonded in a single-bond geometry to one Ba(1) atom.