data_NbFe2Pd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.11
_cell_length_b   9.11
_cell_length_c   9.11
_cell_angle_alpha   17.29
_cell_angle_beta   17.29
_cell_angle_gamma   17.29
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbFe2Pd
_chemical_formula_sum   'Nb1 Fe2 Pd1'
_cell_volume   58.36
_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
  Nb  Nb2  1  0.0  0.0  0.0  1.0
  Fe  Fe0  1  0.0  0.0  0.64  1.0
  Fe  Fe1  1  0.0  0.0  0.29  1.0
  Pd  Pd3  1  0.0  0.0  0.46  1.0

data_NbFe2Pd
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.75
_cell_length_b   2.74
_cell_length_c   9.11
_cell_angle_alpha   90.0
_cell_angle_beta   100.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   NbFe2Pd
_chemical_formula_sum   'Nb2 Fe4 Pd2'
_cell_volume   116.71
_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
  Nb  Nb0  2  0.0  0.0  0.0  1.0
  Fe  Fe1  2  0.0  0.0  0.36  1.0
  Fe  Fe2  2  0.0  0.0  0.71  1.0
  Pd  Pd3  2  0.0  0.0  0.54  1.0

Nb Fe Fe Pd
NbFe2Pd crystallizes in the monoclinic Cm space group. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded in a 8-coordinate geometry to six Nb(1,1); one Fe(1); and one Fe(2) atom. All Nb(1)-Nb(1,1) bond lengths are 2.74 Å. The Nb(1)-Fe(1) bond length is 3.27 Å. The Nb(1)-Fe(2) bond length is 2.60 Å. In the second Nb site, Nb(1) is bonded in a 8-coordinate geometry to six Nb(1,1); one Fe(1); and one Fe(2) atom. Both Nb(1)-Nb(1) bond lengths are 2.74 Å. The Nb(1)-Fe(1) bond length is 3.27 Å. The Nb(1)-Fe(2) bond length is 2.60 Å. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a single-bond geometry to one Nb(1) and one Pd(1) atom. The Fe(1)-Pd(1) bond length is 1.62 Å. In the second Fe site, Fe(2) is bonded in a distorted single-bond geometry to one Nb(1) and one Pd(1) atom. The Fe(2)-Pd(1) bond length is 1.62 Å. Pd(1) is bonded in a linear geometry to one Fe(1) and one Fe(2) atom.