data_YIrRu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.92
_cell_length_b   2.92
_cell_length_c   7.95
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YIrRu2
_chemical_formula_sum   'Y1 Ir1 Ru2'
_cell_volume   67.62
_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
  Y  Y3  1  0.0  0.0  0.0  1.0
  Ir  Ir0  1  0.0  0.0  0.98  1.0
  Ru  Ru1  1  0.46  0.46  0.69  1.0
  Ru  Ru2  1  0.46  0.46  0.26  1.0

data_YIrRu2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.12
_cell_length_b   4.12
_cell_length_c   7.95
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   YIrRu2
_chemical_formula_sum   'Y2 Ir2 Ru4'
_cell_volume   135.24
_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
  Y  Y0  2  0.0  0.0  0.0  1.0
  Ir  Ir1  2  0.0  0.0  0.98  1.0
  Ru  Ru2  2  0.46  0.0  0.26  1.0
  Ru  Ru3  2  0.46  0.0  0.69  1.0

Y Ir Ru Ru
Y Ir Ru Ru 0 1 o o - 0 2 o o - 0 2 o - - 0 2 - o - 0 2 - - - 0 3 o o o 0 3 o - o 0 3 - o o 0 3 - - o 1 2 o o o 1 2 o - o 1 2 - o o 1 2 - - o 1 3 o o + 1 3 o - + 1 3 - o + 1 3 - - + 2 2 + o o 2 2 o + o 2 3 o o o 3 3 + o o 3 3 o + o 
YRu2Ir crystallizes in the monoclinic Cm space group. Y(1) is bonded in a single-bond geometry to four equivalent Ru(2) and one Ir(1) atom. There are a spread of Y(1)-Ru(2) bond distances ranging from 2.78-3.02 Å. The Y(1)-Ir(1) bond length is 0.20 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 Ir(1) atoms. The Ru(1)-Ru(2) bond length is 3.49 Å. All Ru(1)-Ru(1) bond lengths are 2.92 Å. There are a spread of Ru(1)-Ir(1) bond distances ranging from 2.92-3.16 Å. In the second Ru site, Ru(2) is bonded in a 4-coordinate geometry to four equivalent Y(1) and one Ru(1) atom. Ir(1) is bonded in a single-bond geometry to one Y(1) and four equivalent Ru(1) atoms.