data_FeCu2Ru
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.95
_cell_length_b   4.95
_cell_length_c   2.48
_cell_angle_alpha   99.05
_cell_angle_beta   99.05
_cell_angle_gamma   118.79
_symmetry_Int_Tables_number   1
_chemical_formula_structural   FeCu2Ru
_chemical_formula_sum   'Fe1 Cu2 Ru1'
_cell_volume   50.76
_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
  Fe  Fe2  1  0.0  0.0  0.0  1.0
  Cu  Cu0  1  0.88  0.87  0.18  1.0
  Cu  Cu1  1  0.88  0.13  0.18  1.0
  Ru  Ru3  1  0.52  0.0  0.0  1.0

data_FeCu2Ru
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.48
_cell_length_b   4.89
_cell_length_c   4.95
_cell_angle_alpha   116.47
_cell_angle_beta   99.05
_cell_angle_gamma   100.89
_symmetry_Int_Tables_number   1
_chemical_formula_structural   FeCu2Ru
_chemical_formula_sum   'Fe1 Cu2 Ru1'
_cell_volume   50.76
_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
  Fe  Fe0  1  0.0  0.0  0.0  1.0
  Cu  Cu1  1  0.05  0.87  0.75  1.0
  Cu  Cu2  1  0.31  0.13  0.01  1.0
  Ru  Ru3  1  0.0  0.0  0.52  1.0

Fe Cu Cu Ru
Fe Cu Cu Ru 0 1 - - o 0 2 - o o 1 2 o + o 2 3 o o o 
RuFeCu2 crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one RuFeCu2 cluster. Ru(1) is bonded in a distorted single-bond geometry to one Cu(2) atom. The Ru(1)-Cu(2) bond length is 1.51 Å. Fe(1) is bonded in a 1-coordinate geometry to one Cu(1) and one Cu(2) atom. The Fe(1)-Cu(1) bond length is 0.89 Å. The Fe(1)-Cu(2) bond length is 1.17 Å. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a distorted single-bond geometry to one Fe(1) and one Cu(2) atom. The Cu(1)-Cu(2) bond length is 1.30 Å. In the second Cu site, Cu(2) is bonded in a 3-coordinate geometry to one Ru(1), one Fe(1), and one Cu(1) atom.