data_Y2MgRu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.45
_cell_length_b   3.45
_cell_length_c   8.23
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Y2MgRu
_chemical_formula_sum   'Y2 Mg1 Ru1'
_cell_volume   97.7
_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  Y2  1  0.72  0.72  0.77  1.0
  Y  Y3  1  0.72  0.72  0.46  1.0
  Mg  Mg0  1  0.0  0.0  0.0  1.0
  Ru  Ru1  1  0.0  0.0  0.11  1.0

data_Y2MgRu
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.87
_cell_length_b   4.87
_cell_length_c   8.23
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Y2MgRu
_chemical_formula_sum   'Y4 Mg2 Ru2'
_cell_volume   195.4
_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  0.22  0.5  0.46  1.0
  Y  Y1  2  0.22  0.5  0.77  1.0
  Mg  Mg2  2  0.0  0.0  0.0  1.0
  Ru  Ru3  2  0.0  0.0  0.11  1.0

Y Y Mg Ru
Y Y Mg Ru 0 1 o o o 0 2 + + + 2 3 o o o 
MgY2Ru crystallizes in the monoclinic Cm space group. Mg(1) is bonded in a single-bond geometry to one Y(1) and one Ru(1) atom. The Mg(1)-Y(1) bond length is 2.35 Å. The Mg(1)-Ru(1) bond length is 0.93 Å. There are two inequivalent Y sites. In the first Y site, Y(1) is bonded in a 1-coordinate geometry to one Mg(1) and one Y(2) atom. The Y(1)-Y(2) bond length is 2.52 Å. In the second Y site, Y(2) is bonded in a 8-coordinate geometry to one Y(1), four equivalent Y(2), and three equivalent Ru(1) atoms. All Y(2)-Y(2) bond lengths are 3.45 Å. There is one shorter (3.16 Å) and two longer (3.91 Å) Y(2)-Ru(1) bond lengths. Ru(1) is bonded in a single-bond geometry to one Mg(1) and three equivalent Y(2) atoms.