data_Sc2NbRu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.67
_cell_length_b   5.67
_cell_length_c   5.67
_cell_angle_alpha   146.62
_cell_angle_beta   129.9
_cell_angle_gamma   61.55
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc2NbRu
_chemical_formula_sum   'Sc2 Nb1 Ru1'
_cell_volume   76.1
_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
  Sc  Sc2  1  0.0  0.0  0.44  1.0
  Sc  Sc3  1  0.63  0.0  0.48  1.0
  Nb  Nb0  1  0.0  0.0  0.22  1.0
  Ru  Ru1  1  0.0  0.4  0.34  1.0

data_Sc2NbRu
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.26
_cell_length_b   4.8
_cell_length_c   5.67
_cell_angle_alpha   115.05
_cell_angle_beta   106.69
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc2NbRu
_chemical_formula_sum   'Sc2 Nb1 Ru1'
_cell_volume   76.1
_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
  Sc  Sc0  1  0.15  0.52  0.15  1.0
  Sc  Sc1  1  0.56  0.56  0.56  1.0
  Nb  Nb2  1  0.78  0.78  0.78  1.0
  Ru  Ru3  1  0.66  0.06  0.06  1.0

Sc Sc Nb Ru
Sc2NbRu crystallizes in the triclinic P1 space group. There are two inequivalent Sc sites. In the first Sc site, Sc(1) is bonded in a single-bond geometry to one Sc(2) and one Nb(1) atom. The Sc(1)-Sc(2) bond length is 2.27 Å. The Sc(1)-Nb(1) bond length is 1.26 Å. In the second Sc site, Sc(2) is bonded in a 6-coordinate geometry to one Sc(1), one Nb(1), and four equivalent Ru(1) atoms. The Sc(2)-Nb(1) bond length is 2.84 Å. There are a spread of Sc(2)-Ru(1) bond distances ranging from 2.51-3.36 Å. Nb(1) is bonded in a 2-coordinate geometry to one Sc(1), one Sc(2), and one Ru(1) atom. The Nb(1)-Ru(1) bond length is 1.72 Å. Ru(1) is bonded in a 1-coordinate geometry to four equivalent Sc(2) and one Nb(1) atom.