data_NaNb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.13
_cell_length_b   6.13
_cell_length_c   8.4
_cell_angle_alpha   100.76
_cell_angle_beta   100.76
_cell_angle_gamma   25.42
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaNb
_chemical_formula_sum   'Na3 Nb3'
_cell_volume   132.96
_cell_formula_units_Z   3
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  Na0  1  0.11  0.0  0.68  1.0
  Na  Na1  1  0.51  0.0  0.94  1.0
  Na  Na2  1  0.99  0.0  0.89  1.0
  Nb  Nb3  1  1.0  0.0  0.34  1.0
  Nb  Nb4  1  0.51  0.0  0.62  1.0
  Nb  Nb5  1  0.29  0.0  0.4  1.0

data_NaNb
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.7
_cell_length_b   6.13
_cell_length_c   8.4
_cell_angle_alpha   100.76
_cell_angle_beta   90.0
_cell_angle_gamma   102.71
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaNb
_chemical_formula_sum   'Na3 Nb3'
_cell_volume   132.96
_cell_formula_units_Z   3
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  Na0  1  0.0  0.01  0.11  1.0
  Na  Na1  1  0.0  0.49  0.06  1.0
  Na  Na2  1  0.0  0.89  0.32  1.0
  Nb  Nb3  1  0.0  0.0  0.66  1.0
  Nb  Nb4  1  0.0  0.49  0.38  1.0
  Nb  Nb5  1  0.0  0.71  0.6  1.0

Na Na Na Nb Nb Nb
NaNb1 crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one NaNb1 cluster. There are three inequivalent Na sites. In the first Na site, Na(1) is bonded in a 4-coordinate geometry to one Na(3), one Nb(1), one Nb(2), and one Nb(3) atom. The Na(1)-Na(3) bond length is 2.01 Å. The Na(1)-Nb(1) bond length is 2.76 Å. The Na(1)-Nb(2) bond length is 2.60 Å. The Na(1)-Nb(3) bond length is 2.73 Å. In the second Na site, Na(2) is bonded in a distorted single-bond geometry to one Nb(2) atom. The Na(2)-Nb(2) bond length is 2.65 Å. In the third Na site, Na(3) is bonded in a 1-coordinate geometry to one Na(1) atom. There are three inequivalent Nb sites. In the first Nb site, Nb(1) is bonded in a 2-coordinate geometry to one Na(1) and one Nb(3) atom. The Nb(1)-Nb(3) bond length is 1.74 Å. In the second Nb site, Nb(2) is bonded in a 3-coordinate geometry to one Na(1), one Na(2), and one Nb(3) atom. The Nb(2)-Nb(3) bond length is 2.06 Å. In the third Nb site, Nb(3) is bonded in a 3-coordinate geometry to one Na(1), one Nb(1), and one Nb(2) atom.