data_BPd2Au
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.54
_cell_length_b   4.54
_cell_length_c   2.9
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   104.96
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BPd2Au
_chemical_formula_sum   'B1 Pd2 Au1'
_cell_volume   57.86
_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
  B  B1  1  0.0  0.0  0.0  1.0
  Pd  Pd2  1  0.38  0.8  0.45  1.0
  Pd  Pd3  1  0.38  0.2  0.45  1.0
  Au  Au0  1  0.77  0.0  0.0  1.0

data_BPd2Au
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.9
_cell_length_b   4.54
_cell_length_c   4.54
_cell_angle_alpha   104.96
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BPd2Au
_chemical_formula_sum   'B1 Pd2 Au1'
_cell_volume   57.86
_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
  B  B0  1  0.0  0.0  0.0  1.0
  Pd  Pd1  1  0.45  0.38  0.2  1.0
  Pd  Pd2  1  0.45  0.38  0.8  1.0
  Au  Au3  1  0.0  0.77  0.0  1.0

B Pd Pd Au
B Pd Pd Au 0 3 - o o 0 2 o o o 1 2 o + o 1 3 o + o 
Pd2AuB crystallizes in the triclinic P1 space group. There are two inequivalent Pd sites. In the first Pd site, Pd(1) is bonded in a 3-coordinate geometry to two equivalent Pd(2) and two equivalent Au(1) atoms. There is one shorter (1.80 Å) and one longer (2.75 Å) Pd(1)-Pd(2) bond length. There is one shorter (2.18 Å) and one longer (2.36 Å) Pd(1)-Au(1) bond length. In the second Pd site, Pd(2) is bonded in a 6-coordinate geometry to two equivalent Pd(1), two equivalent Au(1), and two equivalent B(1) atoms. There is one shorter (2.52 Å) and one longer (2.69 Å) Pd(2)-Au(1) bond length. There is one shorter (2.18 Å) and one longer (2.36 Å) Pd(2)-B(1) bond length. Au(1) is bonded in a distorted single-bond geometry to two equivalent Pd(1), two equivalent Pd(2), and one B(1) atom. The Au(1)-B(1) bond length is 1.05 Å. B(1) is bonded in a distorted single-bond geometry to two equivalent Pd(2) and one Au(1) atom.