data_Zr2FePd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.19
_cell_length_b   3.19
_cell_length_c   6.94
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2FePd
_chemical_formula_sum   'Zr2 Fe1 Pd1'
_cell_volume   70.56
_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
  Zr  Zr2  1  0.59  0.59  0.33  1.0
  Zr  Zr3  1  0.59  0.59  0.6  1.0
  Fe  Fe0  1  0.0  0.0  0.0  1.0
  Pd  Pd1  1  0.0  0.0  0.47  1.0

data_Zr2FePd
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.51
_cell_length_b   4.51
_cell_length_c   6.94
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Zr2FePd
_chemical_formula_sum   'Zr4 Fe2 Pd2'
_cell_volume   141.12
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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
  Zr  Zr0  2  0.09  0.5  0.33  1.0
  Zr  Zr1  2  0.09  0.5  0.6  1.0
  Fe  Fe2  2  0.0  0.0  0.0  1.0
  Pd  Pd3  2  0.0  0.0  0.47  1.0

Zr Zr Fe Pd
Zr2FePd crystallizes in the monoclinic Cm space group. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a 1-coordinate geometry to four equivalent Fe(1) and four equivalent Pd(1) atoms. There are a spread of Zr(1)-Fe(1) bond distances ranging from 2.95-3.55 Å. There are a spread of Zr(1)-Pd(1) bond distances ranging from 2.05-2.84 Å. In the second Zr site, Zr(2) is bonded in a 1-coordinate geometry to four equivalent Fe(1) and four equivalent Pd(1) atoms. There are a spread of Zr(2)-Fe(1) bond distances ranging from 3.32-3.85 Å. There are a spread of Zr(2)-Pd(1) bond distances ranging from 2.05-2.84 Å. Fe(1) is bonded in a 13-coordinate geometry to four equivalent Zr(1), four equivalent Zr(2), four equivalent Fe(1), and one Pd(1) atom. All Fe(1)-Fe(1) bond lengths are 3.19 Å. The Fe(1)-Pd(1) bond length is 3.24 Å. Pd(1) is bonded in a 8-coordinate geometry to four equivalent Zr(1), four equivalent Zr(2), and one Fe(1) atom.