data_NbSiRu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.99
_cell_length_b   2.99
_cell_length_c   6.6
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbSiRu2
_chemical_formula_sum   'Nb1 Si1 Ru2'
_cell_volume   58.94
_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  0.49  0.49  0.95  1.0
  Si  Si3  1  0.0  0.0  0.09  1.0
  Ru  Ru1  1  0.0  0.0  0.58  1.0
  Ru  Ru2  1  0.49  0.49  0.88  1.0

data_NbSiRu2
_symmetry_space_group_name_H-M   P4mm
_cell_length_a   2.99
_cell_length_b   2.99
_cell_length_c   6.6
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   99
_chemical_formula_structural   NbSiRu2
_chemical_formula_sum   'Nb1 Si1 Ru2'
_cell_volume   58.94
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x, z'
  3  '-x, -y, z'
  4  'y, -x, z'
  5  '-x, y, z'
  6  'y, x, z'
  7  'x, -y, z'
  8  '-y, -x, 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  0.95  1.0
  Si  Si1  1  0.5  0.5  0.09  1.0
  Ru  Ru2  1  0.0  0.0  0.88  1.0
  Ru  Ru3  1  0.5  0.5  0.58  1.0

Nb Si Ru Ru
NbRu2Si crystallizes in the monoclinic Cm space group. Nb(1) is bonded in a single-bond geometry to one Ru(2) and four equivalent Si(1) atoms. The Nb(1)-Ru(2) bond length is 0.48 Å. There are a spread of Nb(1)-Si(1) bond distances ranging from 2.29-2.33 Å. There are two inequivalent Ru sites. In the first Ru site, Ru(1) is bonded in a 9-coordinate geometry to four equivalent Ru(1), four equivalent Ru(2), and one Si(1) atom. All Ru(1)-Ru(1) bond lengths are 2.99 Å. There are a spread of Ru(1)-Ru(2) bond distances ranging from 2.86-2.90 Å. The Ru(1)-Si(1) bond length is 3.23 Å. In the second Ru site, Ru(2) is bonded in a single-bond geometry to one Nb(1) and four equivalent Ru(1) atoms. Si(1) is bonded in a 4-coordinate geometry to four equivalent Nb(1) and one Ru(1) atom.