data_YMnRu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.49
_cell_length_b   4.49
_cell_length_c   4.49
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YMnRu2
_chemical_formula_sum   'Y1 Mn1 Ru2'
_cell_volume   63.81
_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  0.17  0.17  0.17  1.0
  Mn  Mn0  1  0.0  0.0  0.0  1.0
  Ru  Ru1  1  0.59  0.59  0.59  1.0
  Ru  Ru2  1  0.76  0.76  0.76  1.0

data_YMnRu2
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.49
_cell_length_b   4.49
_cell_length_c   10.99
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   YMnRu2
_chemical_formula_sum   'Y3 Mn3 Ru6'
_cell_volume   191.44
_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
  Y  Y0  3  0.0  0.0  0.83  1.0
  Mn  Mn1  3  0.0  0.0  0.0  1.0
  Ru  Ru2  3  0.0  0.0  0.24  1.0
  Ru  Ru3  3  0.0  0.0  0.41  1.0

Y Mn Ru Ru
Y Mn Ru Ru 0 1 o o o 2 3 o o o 
YMnRu2 crystallizes in the trigonal R3m space group. Y(1) is bonded in a 7-coordinate geometry to one Mn(1), three equivalent Ru(1), and three equivalent Ru(2) atoms. The Y(1)-Mn(1) bond length is 1.89 Å. All Y(1)-Ru(1) bond lengths are 2.74 Å. All Y(1)-Ru(2) bond lengths are 2.74 Å. Mn(1) is bonded in a 1-coordinate geometry to one Y(1), three equivalent Ru(1), and four equivalent Ru(2) atoms. All Mn(1)-Ru(1) bond lengths are 2.74 Å. There is one shorter (2.66 Å) and three longer (2.78 Å) Mn(1)-Ru(2) bond lengths. There are two inequivalent Ru sites. In the first Ru site, Ru(1) is bonded in a 7-coordinate geometry to three equivalent Y(1), three equivalent Mn(1), and one Ru(2) atom. The Ru(1)-Ru(2) bond length is 1.89 Å. In the second Ru site, Ru(2) is bonded in a 8-coordinate geometry to three equivalent Y(1), four equivalent Mn(1), and one Ru(1) atom.