data_SrFeRu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.55
_cell_length_b   4.55
_cell_length_c   4.55
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrFeRu2
_chemical_formula_sum   'Sr1 Fe1 Ru2'
_cell_volume   66.45
_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
  Sr  Sr3  1  0.61  0.61  0.61  1.0
  Fe  Fe0  1  0.0  0.0  0.0  1.0
  Ru  Ru1  1  0.21  0.21  0.21  1.0
  Ru  Ru2  1  0.82  0.82  0.82  1.0

data_SrFeRu2
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.55
_cell_length_b   4.55
_cell_length_c   11.14
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   SrFeRu2
_chemical_formula_sum   'Sr3 Fe3 Ru6'
_cell_volume   199.35
_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
  Sr  Sr0  3  0.0  0.0  0.39  1.0
  Fe  Fe1  3  0.0  0.0  0.0  1.0
  Ru  Ru2  3  0.0  0.0  0.18  1.0
  Ru  Ru3  3  0.0  0.0  0.79  1.0

Sr Fe Ru Ru
SrRu2Fe crystallizes in the trigonal R3m space group. Sr(1) is bonded in a 10-coordinate geometry to three equivalent Ru(1), four equivalent Ru(2), and three equivalent Fe(1) atoms. All Sr(1)-Ru(1) bond lengths are 2.71 Å. There is one shorter (2.39 Å) and three longer (2.94 Å) Sr(1)-Ru(2) bond lengths. All Sr(1)-Fe(1) bond lengths are 2.71 Å. There are two inequivalent Ru sites. In the first Ru site, Ru(1) is bonded to three equivalent Sr(1) and one Fe(1) atom to form distorted corner-sharing RuSr3Fe tetrahedra. The Ru(1)-Fe(1) bond length is 2.39 Å. In the second Ru site, Ru(2) is bonded in a distorted linear geometry to four equivalent Sr(1) and one Fe(1) atom. The Ru(2)-Fe(1) bond length is 1.98 Å. Fe(1) is bonded in a 5-coordinate geometry to three equivalent Sr(1), one Ru(1), and one Ru(2) atom.