data_Be2FePd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.6
_cell_length_b   4.6
_cell_length_c   4.6
_cell_angle_alpha   138.34
_cell_angle_beta   138.34
_cell_angle_gamma   60.39
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Be2FePd
_chemical_formula_sum   'Be2 Fe1 Pd1'
_cell_volume   42.45
_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
  Be  Be0  1  0.0  0.0  0.0  1.0
  Be  Be1  1  0.63  0.0  0.99  1.0
  Fe  Fe2  1  0.0  0.0  0.97  1.0
  Pd  Pd3  1  0.0  0.63  0.99  1.0

data_Be2FePd
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.27
_cell_length_b   3.27
_cell_length_c   4.6
_cell_angle_alpha   110.83
_cell_angle_beta   110.83
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Be2FePd
_chemical_formula_sum   'Be2 Fe1 Pd1'
_cell_volume   42.45
_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
  Be  Be0  1  0.0  0.0  0.0  1.0
  Be  Be1  1  0.01  0.0  0.65  1.0
  Fe  Fe2  1  0.03  0.0  0.03  1.0
  Pd  Pd3  1  0.65  0.63  0.65  1.0

Be Be Fe Pd
Be Be Fe Pd 0 2 o o - 0 1 - o - 0 3 o - - 1 3 + - o 1 2 + o o 2 3 o - o 
Be2FePd crystallizes in the triclinic P1 space group. There are two inequivalent Be sites. In the first Be site, Be(1) is bonded in a distorted single-bond geometry to one Be(2), one Fe(1), and one Pd(1) atom. The Be(1)-Be(2) bond length is 1.63 Å. The Be(1)-Fe(1) bond length is 0.13 Å. The Be(1)-Pd(1) bond length is 1.63 Å. In the second Be site, Be(2) is bonded in a 6-coordinate geometry to one Be(1), one Fe(1), and four equivalent Pd(1) atoms. The Be(2)-Fe(1) bond length is 2.87 Å. There are a spread of Be(2)-Pd(1) bond distances ranging from 1.69-2.93 Å. Fe(1) is bonded in a single-bond geometry to one Be(1) and one Be(2) atom. Pd(1) is bonded in a 4-coordinate geometry to one Be(1) and four equivalent Be(2) atoms.