data_Ba2HfPd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.69
_cell_length_b   6.69
_cell_length_c   6.69
_cell_angle_alpha   139.28
_cell_angle_beta   139.28
_cell_angle_gamma   58.95
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2HfPd
_chemical_formula_sum   'Ba2 Hf1 Pd1'
_cell_volume   126.34
_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  0.33  0.0  0.91  1.0
  Ba  Ba1  1  0.0  0.0  0.83  1.0
  Hf  Hf2  1  0.0  0.33  0.91  1.0
  Pd  Pd3  1  0.0  0.0  0.0  1.0

data_Ba2HfPd
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.66
_cell_length_b   4.66
_cell_length_c   6.69
_cell_angle_alpha   110.36
_cell_angle_beta   110.36
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2HfPd
_chemical_formula_sum   'Ba2 Hf1 Pd1'
_cell_volume   126.34
_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  0.09  0.0  0.42  1.0
  Ba  Ba1  1  0.17  0.0  0.17  1.0
  Hf  Hf2  1  0.42  0.33  0.42  1.0
  Pd  Pd3  1  0.0  0.0  0.0  1.0

Ba Ba Hf Pd
Ba2HfPd crystallizes in the triclinic P1 space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 5-coordinate geometry to one Ba(2), three equivalent Hf(1), and one Pd(1) atom. The Ba(1)-Ba(2) bond length is 1.80 Å. There is one shorter (2.16 Å) and two longer (3.48 Å) Ba(1)-Hf(1) bond lengths. The Ba(1)-Pd(1) bond length is 4.07 Å. In the second Ba site, Ba(2) is bonded in a 1-coordinate geometry to one Ba(1), one Hf(1), and one Pd(1) atom. The Ba(2)-Hf(1) bond length is 1.80 Å. The Ba(2)-Pd(1) bond length is 1.17 Å. Hf(1) is bonded in a 1-coordinate geometry to one Ba(2) and three equivalent Ba(1) atoms. Pd(1) is bonded in a single-bond geometry to one Ba(1) and one Ba(2) atom.