data_Li2NbRu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.59
_cell_length_b   4.74
_cell_length_c   5.09
_cell_angle_alpha   90.0
_cell_angle_beta   103.2
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2NbRu
_chemical_formula_sum   'Li2 Nb1 Ru1'
_cell_volume   60.88
_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
  Li  Li0  1  0.86  0.37  0.63  1.0
  Li  Li1  1  0.57  0.37  0.34  1.0
  Nb  Nb2  1  0.0  0.0  0.0  1.0
  Ru  Ru3  1  0.71  0.0  0.48  1.0

data_Li2NbRu
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.59
_cell_length_b   4.74
_cell_length_c   5.09
_cell_angle_alpha   90.0
_cell_angle_beta   103.2
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2NbRu
_chemical_formula_sum   'Li2 Nb1 Ru1'
_cell_volume   60.88
_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
  Li  Li0  1  0.57  0.37  0.34  1.0
  Li  Li1  1  0.86  0.37  0.63  1.0
  Nb  Nb2  1  0.0  0.0  0.0  1.0
  Ru  Ru3  1  0.71  0.0  0.48  1.0

Li Li Nb Ru
Li Li Nb Ru 0 1 o o o 0 2 + o + 0 3 o o o 1 2 + o o 1 2 o o o 1 3 o o o 2 3 - o - 2 3 - o o 2 3 o o o 2 2 + o o 
Li2NbRu crystallizes in the triclinic P1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a 1-coordinate geometry to two equivalent Nb(1) and one Ru(1) atom. There is one shorter (2.55 Å) and one longer (3.52 Å) Li(1)-Nb(1) bond length. The Li(1)-Ru(1) bond length is 1.90 Å. In the second Li site, Li(2) is bonded in a 1-coordinate geometry to three equivalent Nb(1) and one Ru(1) atom. There are a spread of Li(2)-Nb(1) bond distances ranging from 2.64-3.59 Å. The Li(2)-Ru(1) bond length is 1.90 Å. Nb(1) is bonded in a 10-coordinate geometry to two equivalent Li(1), three equivalent Li(2), two equivalent Nb(1), and three equivalent Ru(1) atoms. Both Nb(1)-Nb(1) bond lengths are 2.59 Å. There is one shorter (2.58 Å) and two longer (2.71 Å) Nb(1)-Ru(1) bond lengths. Ru(1) is bonded in a 2-coordinate geometry to one Li(1), one Li(2), and three equivalent Nb(1) atoms.