data_NaTiNb2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.77
_cell_length_b   2.77
_cell_length_c   10.57
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   108.43
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaTiNb2
_chemical_formula_sum   'Na1 Ti1 Nb2'
_cell_volume   77.04
_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  Na0  1  0.0  0.0  0.0  1.0
  Ti  Ti3  1  0.0  0.0  0.29  1.0
  Nb  Nb1  1  0.62  0.0  0.95  1.0
  Nb  Nb2  1  0.62  0.0  0.62  1.0

data_NaTiNb2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.77
_cell_length_b   2.77
_cell_length_c   10.57
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   108.43
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaTiNb2
_chemical_formula_sum   'Na1 Ti1 Nb2'
_cell_volume   77.04
_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  Na0  1  0.0  0.0  0.0  1.0
  Ti  Ti1  1  0.0  0.0  0.29  1.0
  Nb  Nb2  1  0.62  0.0  0.62  1.0
  Nb  Nb3  1  0.62  0.0  0.95  1.0

Na Ti Nb Nb
NaTiNb2 crystallizes in the triclinic P1 space group. Na(1) is bonded in a 2-coordinate geometry to one Ti(1) and two equivalent Nb(1) atoms. The Na(1)-Ti(1) bond length is 3.03 Å. There is one shorter (1.18 Å) and one longer (1.80 Å) Na(1)-Nb(1) bond length. Ti(1) is bonded in a 1-coordinate geometry to one Na(1) and one Nb(2) atom. The Ti(1)-Nb(2) bond length is 3.71 Å. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded in a 2-coordinate geometry to two equivalent Na(1) and one Nb(2) atom. The Nb(1)-Nb(2) bond length is 3.46 Å. In the second Nb site, Nb(2) is bonded in a 8-coordinate geometry to one Ti(1), one Nb(1), and six equivalent Nb(2) atoms. There are four shorter (2.77 Å) and two longer (3.24 Å) Nb(2)-Nb(2) bond lengths.