data_Nb4Pd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.36
_cell_length_b   5.36
_cell_length_c   5.36
_cell_angle_alpha   95.76
_cell_angle_beta   95.76
_cell_angle_gamma   143.05
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb4Pd
_chemical_formula_sum   'Nb4 Pd1'
_cell_volume   87.9
_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  Nb0  1  0.19  0.74  0.7  1.0
  Nb  Nb1  1  0.33  0.41  0.0  1.0
  Nb  Nb2  1  0.41  0.86  0.0  1.0
  Nb  Nb3  1  0.26  0.19  0.7  1.0
  Pd  Pd4  1  0.0  0.0  0.0  1.0

data_Nb4Pd
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.4
_cell_length_b   5.36
_cell_length_c   5.36
_cell_angle_alpha   84.24
_cell_angle_beta   71.53
_cell_angle_gamma   71.53
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb4Pd
_chemical_formula_sum   'Nb4 Pd1'
_cell_volume   87.9
_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  Nb0  1  0.19  0.07  0.3  1.0
  Nb  Nb1  1  0.41  0.93  0.0  1.0
  Nb  Nb2  1  0.74  0.45  0.3  1.0
  Nb  Nb3  1  0.86  0.55  0.0  1.0
  Pd  Pd4  1  0.0  0.0  0.0  1.0

Nb Nb Nb Nb Pd
Nb4Pd crystallizes in the triclinic P1 space group. There are four inequivalent Nb sites. In the first Nb site, Nb(1) is bonded in a 2-coordinate geometry to one Nb(3) and one Nb(4) atom. The Nb(1)-Nb(3) bond length is 1.61 Å. The Nb(1)-Nb(4) bond length is 2.13 Å. In the second Nb site, Nb(2) is bonded in a distorted single-bond geometry to one Nb(3), one Nb(4), and one Pd(1) atom. The Nb(2)-Nb(3) bond length is 2.13 Å. The Nb(2)-Nb(4) bond length is 1.69 Å. The Nb(2)-Pd(1) bond length is 1.31 Å. In the third Nb site, Nb(3) is bonded in a 4-coordinate geometry to one Nb(1), one Nb(2), and two equivalent Pd(1) atoms. There is one shorter (2.62 Å) and one longer (2.82 Å) Nb(3)-Pd(1) bond length. In the fourth Nb site, Nb(4) is bonded in a 5-coordinate geometry to one Nb(1), one Nb(2), and three equivalent Pd(1) atoms. There are a spread of Nb(4)-Pd(1) bond distances ranging from 2.03-3.60 Å. Pd(1) is bonded in a distorted single-bond geometry to one Nb(2), two equivalent Nb(3), and three equivalent Nb(4) atoms.