data_NaFePd2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.45
_cell_length_b   4.45
_cell_length_c   4.45
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaFePd2
_chemical_formula_sum   'Na1 Fe1 Pd2'
_cell_volume   62.5
_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
  Na  Na1  1  0.0  0.0  0.0  1.0
  Fe  Fe0  1  0.15  0.15  0.15  1.0
  Pd  Pd2  1  0.57  0.57  0.57  1.0
  Pd  Pd3  1  0.72  0.72  0.72  1.0

data_NaFePd2
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.45
_cell_length_b   4.45
_cell_length_c   10.91
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   NaFePd2
_chemical_formula_sum   'Na3 Fe3 Pd6'
_cell_volume   187.51
_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
  Na  Na0  3  0.0  0.0  0.0  1.0
  Fe  Fe1  3  0.0  0.0  0.85  1.0
  Pd  Pd2  3  0.0  0.0  0.28  1.0
  Pd  Pd3  3  0.0  0.0  0.43  1.0

Na Fe Pd Pd
Na Fe Pd Pd 0 1 o o o 2 3 o o o 
NaFePd2 crystallizes in the trigonal R3m space group. Na(1) is bonded in a single-bond geometry to one Fe(1), three equivalent Pd(1), and four equivalent Pd(2) atoms. The Na(1)-Fe(1) bond length is 1.64 Å. All Na(1)-Pd(1) bond lengths are 2.76 Å. There are three shorter (2.65 Å) and one longer (3.00 Å) Na(1)-Pd(2) bond length. Fe(1) is bonded in a single-bond geometry to one Na(1), three equivalent Pd(1), and three equivalent Pd(2) atoms. All Fe(1)-Pd(1) bond lengths are 2.76 Å. All Fe(1)-Pd(2) bond lengths are 2.76 Å. There are two inequivalent Pd sites. In the first Pd site, Pd(1) is bonded in a 7-coordinate geometry to three equivalent Na(1), three equivalent Fe(1), and one Pd(2) atom. The Pd(1)-Pd(2) bond length is 1.64 Å. In the second Pd site, Pd(2) is bonded in a 8-coordinate geometry to four equivalent Na(1), three equivalent Fe(1), and one Pd(1) atom.