data_NbRu3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.78
_cell_length_b   2.78
_cell_length_c   9.01
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbRu3
_chemical_formula_sum   'Nb1 Ru3'
_cell_volume   60.11
_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  0.0  0.0  1.0
  Ru  Ru1  1  0.0  0.0  0.51  1.0
  Ru  Ru2  1  0.0  0.6  0.39  1.0
  Ru  Ru3  1  0.0  0.6  0.63  1.0

data_NbRu3
_symmetry_space_group_name_H-M   Cm
_cell_length_a   2.78
_cell_length_b   4.81
_cell_length_c   9.01
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   NbRu3
_chemical_formula_sum   'Nb2 Ru6'
_cell_volume   120.22
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.0  1.0
  Ru  Ru1  2  0.0  0.0  0.51  1.0
  Ru  Ru2  2  0.1  0.5  0.39  1.0
  Ru  Ru3  2  0.1  0.5  0.63  1.0

Nb Ru Ru Ru
Ru3Nb crystallizes in the monoclinic Cm space group. Nb(1) is bonded in a 8-coordinate geometry to six equivalent Nb(1), one Ru(2), and one Ru(3) atom. All Nb(1)-Nb(1) bond lengths are 2.78 Å. The Nb(1)-Ru(2) bond length is 3.66 Å. The Nb(1)-Ru(3) bond length is 3.55 Å. There are three inequivalent Ru sites. In the first Ru site, Ru(1) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Ru(2) and two equivalent Ru(3) atoms. There is one shorter (1.54 Å) and one longer (1.99 Å) Ru(1)-Ru(2) bond length. There is one shorter (1.54 Å) and one longer (1.99 Å) Ru(1)-Ru(3) bond length. In the second Ru site, Ru(2) is bonded in a 2-coordinate geometry to one Nb(1) and two equivalent Ru(1) atoms. In the third Ru site, Ru(3) is bonded in a 2-coordinate geometry to one Nb(1) and two equivalent Ru(1) atoms.