data_BaFePd2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.47
_cell_length_b   4.47
_cell_length_c   6.09
_cell_angle_alpha   109.39
_cell_angle_beta   109.39
_cell_angle_gamma   59.36
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaFePd2
_chemical_formula_sum   'Ba1 Fe1 Pd2'
_cell_volume   96.55
_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  0.81  0.0  0.88  1.0
  Fe  Fe1  1  0.21  0.0  0.39  1.0
  Pd  Pd2  1  0.4  0.0  0.31  1.0
  Pd  Pd3  1  0.15  0.0  0.49  1.0

data_BaFePd2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.42
_cell_length_b   4.47
_cell_length_c   6.09
_cell_angle_alpha   109.39
_cell_angle_beta   90.0
_cell_angle_gamma   119.68
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaFePd2
_chemical_formula_sum   'Ba1 Fe1 Pd2'
_cell_volume   96.55
_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  0.0  0.19  0.12  1.0
  Fe  Fe1  1  0.0  0.79  0.61  1.0
  Pd  Pd2  1  0.0  0.6  0.69  1.0
  Pd  Pd3  1  0.0  0.85  0.51  1.0

Ba Fe Pd Pd
BaFePd2 crystallizes in the triclinic P1 space group. Ba(1) is bonded in a 8-coordinate geometry to one Fe(1), three equivalent Pd(2), and four equivalent Pd(1) atoms. The Ba(1)-Fe(1) bond length is 3.02 Å. There are a spread of Ba(1)-Pd(2) bond distances ranging from 3.10-4.03 Å. There are a spread of Ba(1)-Pd(1) bond distances ranging from 3.03-4.16 Å. Fe(1) is bonded in a bent 150 degrees geometry to one Ba(1), one Pd(1), and one Pd(2) atom. The Fe(1)-Pd(1) bond length is 1.10 Å. The Fe(1)-Pd(2) bond length is 0.76 Å. There are two inequivalent Pd sites. In the first Pd site, Pd(1) is bonded in a single-bond geometry to four equivalent Ba(1) and one Fe(1) atom. In the second Pd site, Pd(2) is bonded in a single-bond geometry to three equivalent Ba(1) and one Fe(1) atom.