data_ScNbRu4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.15
_cell_length_b   5.15
_cell_length_c   5.15
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScNbRu4
_chemical_formula_sum   'Sc1 Nb1 Ru4'
_cell_volume   96.6
_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  Sc5  1  0.0  0.0  0.0  1.0
  Nb  Nb0  1  0.82  0.82  0.82  1.0
  Ru  Ru1  1  0.73  0.73  0.55  1.0
  Ru  Ru2  1  0.73  0.55  0.73  1.0
  Ru  Ru3  1  0.55  0.73  0.73  1.0
  Ru  Ru4  1  0.55  0.55  0.55  1.0

data_ScNbRu4
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.15
_cell_length_b   5.15
_cell_length_c   12.62
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   ScNbRu4
_chemical_formula_sum   'Sc3 Nb3 Ru12'
_cell_volume   289.79
_cell_formula_units_Z   3
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x-y, z'
  3  '-x+y, -x, z'
  4  '-y, -x, z'
  5  '-x+y, y, z'
  6  'x, x-y, z'
  7  'x+1/3, y+2/3, z+2/3'
  8  '-y+1/3, x-y+2/3, z+2/3'
  9  '-x+y+1/3, -x+2/3, z+2/3'
  10  '-y+1/3, -x+2/3, z+2/3'
  11  '-x+y+1/3, y+2/3, z+2/3'
  12  'x+1/3, x-y+2/3, z+2/3'
  13  'x+2/3, y+1/3, z+1/3'
  14  '-y+2/3, x-y+1/3, z+1/3'
  15  '-x+y+2/3, -x+1/3, z+1/3'
  16  '-y+2/3, -x+1/3, z+1/3'
  17  '-x+y+2/3, y+1/3, z+1/3'
  18  'x+2/3, x-y+1/3, z+1/3'
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  3  0.0  0.0  0.0  1.0
  Nb  Nb1  3  0.0  0.0  0.18  1.0
  Ru  Ru2  9  0.12  0.06  0.33  1.0
  Ru  Ru3  3  0.0  0.0  0.45  1.0

Sc Nb Ru Ru Ru Ru
Sc Nb Ru Ru Ru Ru 0 1 - - - 0 2 - - o 0 3 - o - 0 4 o - - 1 4 o o o 1 3 o o o 1 2 o o o 2 3 o o o 2 4 o o o 2 5 o o o 3 4 o o o 3 5 o o o 4 5 o o o 
ScNbRu4 crystallizes in the trigonal R3m space group. Sc(1) is bonded in a trigonal pyramidal geometry to one Nb(1) and three equivalent Ru(1) atoms. The Sc(1)-Nb(1) bond length is 2.26 Å. All Sc(1)-Ru(1) bond lengths are 2.45 Å. Nb(1) is bonded in a 7-coordinate geometry to one Sc(1), three equivalent Ru(1), and three equivalent Ru(2) atoms. All Nb(1)-Ru(1) bond lengths are 1.96 Å. All Nb(1)-Ru(2) bond lengths are 3.09 Å. There are two inequivalent Ru sites. In the first Ru site, Ru(2) is bonded in a 6-coordinate geometry to three equivalent Nb(1) and three equivalent Ru(1) atoms. All Ru(2)-Ru(1) bond lengths are 1.57 Å. In the second Ru site, Ru(1) is bonded in a 5-coordinate geometry to one Sc(1), one Nb(1), one Ru(2), and two equivalent Ru(1) atoms. Both Ru(1)-Ru(1) bond lengths are 0.91 Å.