data_BaBPd2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.87
_cell_length_b   4.87
_cell_length_c   4.87
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaBPd2
_chemical_formula_sum   'Ba1 B1 Pd2'
_cell_volume   81.76
_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  Ba1  1  0.17  0.17  0.17  1.0
  B  B0  1  0.0  0.0  0.0  1.0
  Pd  Pd2  1  0.44  0.44  0.44  1.0
  Pd  Pd3  1  0.72  0.72  0.72  1.0

data_BaBPd2
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.87
_cell_length_b   4.87
_cell_length_c   11.93
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   BaBPd2
_chemical_formula_sum   'Ba3 B3 Pd6'
_cell_volume   245.27
_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  0.83  1.0
  B  B1  3  0.0  0.0  0.0  1.0
  Pd  Pd2  3  0.0  0.0  0.28  1.0
  Pd  Pd3  3  0.0  0.0  0.56  1.0

Ba B Pd Pd
Ba B Pd Pd 0 1 o o o 0 2 o o o 0 2 o o - 0 2 o - o 0 2 - o o 0 3 o - - 0 3 - o - 0 3 - - o 1 2 o o - 1 2 o - o 1 2 - o o 1 3 o - - 1 3 - o - 1 3 - - o 1 3 - - - 2 3 - o o 2 3 o - o 2 3 o o - 2 3 o o o 
BaPd2B crystallizes in the trigonal R3m space group. Ba(1) is bonded in a distorted single-bond geometry to four equivalent Pd(1), six equivalent Pd(2), and one B(1) atom. There are three shorter (2.89 Å) and one longer (3.31 Å) Ba(1)-Pd(1) bond length. There are three shorter (3.11 Å) and three longer (3.86 Å) Ba(1)-Pd(2) bond lengths. The Ba(1)-B(1) bond length is 1.99 Å. There are two inequivalent Pd sites. In the first Pd site, Pd(1) is bonded in a 4-coordinate geometry to four equivalent Ba(1) and four equivalent Pd(2) atoms. There are three shorter (2.89 Å) and one longer (3.31 Å) Pd(1)-Pd(2) bond length. In the second Pd site, Pd(2) is bonded in a 13-coordinate geometry to six equivalent Ba(1), four equivalent Pd(1), and three equivalent B(1) atoms. All Pd(2)-B(1) bond lengths are 2.89 Å. B(1) is bonded in a single-bond geometry to one Ba(1) and three equivalent Pd(2) atoms.