data_Nb2RePd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.93
_cell_length_b   4.93
_cell_length_c   5.22
_cell_angle_alpha   97.13
_cell_angle_beta   97.13
_cell_angle_gamma   31.72
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb2RePd
_chemical_formula_sum   'Nb2 Re1 Pd1'
_cell_volume   66.27
_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  0.89  0.0  0.29  1.0
  Nb  Nb1  1  0.93  0.0  0.89  1.0
  Re  Re3  1  0.41  0.0  0.59  1.0
  Pd  Pd2  1  0.0  0.0  0.0  1.0

data_Nb2RePd
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.7
_cell_length_b   4.93
_cell_length_c   5.22
_cell_angle_alpha   97.13
_cell_angle_beta   90.0
_cell_angle_gamma   105.86
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb2RePd
_chemical_formula_sum   'Nb2 Re1 Pd1'
_cell_volume   66.27
_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  0.0  0.07  0.11  1.0
  Nb  Nb1  1  0.0  0.11  0.71  1.0
  Re  Re2  1  0.0  0.59  0.41  1.0
  Pd  Pd3  1  0.0  0.0  0.0  1.0

Nb Nb Re Pd
Nb Nb Re Pd 0 3 + o o 0 2 o + o 0 2 + o o 0 2 o o o 1 3 + o + 1 2 + o o 1 2 o o o 1 2 + - o 2 3 o o + 2 3 + o + 2 2 + - o 
Nb2RePd crystallizes in the triclinic P1 space group. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded in a single-bond geometry to two equivalent Re(1) and one Pd(1) atom. There is one shorter (2.84 Å) and one longer (2.97 Å) Nb(1)-Re(1) bond length. The Nb(1)-Pd(1) bond length is 1.71 Å. In the second Nb site, Nb(2) is bonded in a single-bond geometry to two equivalent Re(1) and one Pd(1) atom. There is one shorter (2.84 Å) and one longer (2.97 Å) Nb(2)-Re(1) bond length. The Nb(2)-Pd(1) bond length is 0.65 Å. Re(1) is bonded in a 6-coordinate geometry to two equivalent Nb(1), two equivalent Nb(2), and two equivalent Re(1) atoms. Both Re(1)-Re(1) bond lengths are 2.70 Å. Pd(1) is bonded in a distorted single-bond geometry to one Nb(1) and one Nb(2) atom.