data_BaPdAu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.14
_cell_length_b   5.14
_cell_length_c   5.14
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaPdAu2
_chemical_formula_sum   'Ba1 Pd1 Au2'
_cell_volume   95.84
_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  Ba2  1  0.45  0.45  0.45  1.0
  Pd  Pd3  1  0.0  0.0  0.0  1.0
  Au  Au0  1  0.82  0.82  0.82  1.0
  Au  Au1  1  0.63  0.63  0.63  1.0

data_BaPdAu2
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.14
_cell_length_b   5.14
_cell_length_c   12.58
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   BaPdAu2
_chemical_formula_sum   'Ba3 Pd3 Au6'
_cell_volume   287.53
_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  0.55  1.0
  Pd  Pd1  3  0.0  0.0  0.0  1.0
  Au  Au2  3  0.0  0.0  0.18  1.0
  Au  Au3  3  0.0  0.0  0.37  1.0

Ba Pd Au Au
Ba Pd Au Au 0 3 o o o 1 2 - - - 2 3 o o o 
BaPdAu2 crystallizes in the trigonal R3m space group. Ba(1) is bonded in a 1-coordinate geometry to three equivalent Pd(1), one Au(2), and three equivalent Au(1) atoms. All Ba(1)-Pd(1) bond lengths are 3.30 Å. The Ba(1)-Au(2) bond length is 2.31 Å. All Ba(1)-Au(1) bond lengths are 3.00 Å. Pd(1) is bonded in a 7-coordinate geometry to three equivalent Ba(1), one Au(1), and three equivalent Au(2) atoms. The Pd(1)-Au(1) bond length is 2.31 Å. All Pd(1)-Au(2) bond lengths are 3.00 Å. There are two inequivalent Au sites. In the first Au site, Au(1) is bonded to three equivalent Ba(1), one Pd(1), and one Au(2) atom to form distorted corner-sharing AuBa3PdAu trigonal bipyramids. The Au(1)-Au(2) bond length is 2.31 Å. In the second Au site, Au(2) is bonded in a distorted single-bond geometry to one Ba(1), three equivalent Pd(1), and one Au(1) atom.