data_ScFeRu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.05
_cell_length_b   3.05
_cell_length_c   6.24
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScFeRu2
_chemical_formula_sum   'Sc1 Fe1 Ru2'
_cell_volume   58.17
_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  Sc3  1  0.0  0.0  0.0  1.0
  Fe  Fe0  1  0.0  0.0  0.12  1.0
  Ru  Ru1  1  0.53  0.53  0.48  1.0
  Ru  Ru2  1  0.53  0.53  0.76  1.0

data_ScFeRu2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.32
_cell_length_b   4.32
_cell_length_c   6.24
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   ScFeRu2
_chemical_formula_sum   'Sc2 Fe2 Ru4'
_cell_volume   116.34
_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
  Sc  Sc0  2  0.0  0.0  0.0  1.0
  Fe  Fe1  2  0.0  0.0  0.12  1.0
  Ru  Ru2  2  0.03  0.5  0.48  1.0
  Ru  Ru3  2  0.03  0.5  0.76  1.0

Sc Fe Ru Ru
Sc Fe Ru Ru 0 1 o o o 2 3 o o o 
ScRu2Fe crystallizes in the monoclinic Cm space group. Sc(1) is bonded in a single-bond geometry to four equivalent Ru(2) and one Fe(1) atom. There are a spread of Sc(1)-Ru(2) bond distances ranging from 2.54-2.74 Å. The Sc(1)-Fe(1) bond length is 0.73 Å. There are two inequivalent Ru sites. In the first Ru site, Ru(1) is bonded in a 9-coordinate geometry to one Ru(2), four equivalent Ru(1), and four equivalent Fe(1) atoms. The Ru(1)-Ru(2) bond length is 1.74 Å. All Ru(1)-Ru(1) bond lengths are 3.05 Å. There are a spread of Ru(1)-Fe(1) bond distances ranging from 3.04-3.20 Å. In the second Ru site, Ru(2) is bonded in a 5-coordinate geometry to four equivalent Sc(1) and one Ru(1) atom. Fe(1) is bonded in a single-bond geometry to one Sc(1) and four equivalent Ru(1) atoms.