data_YZnRu4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.23
_cell_length_b   5.23
_cell_length_c   5.23
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YZnRu4
_chemical_formula_sum   'Y1 Zn1 Ru4'
_cell_volume   100.94
_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  Y4  1  0.54  0.54  0.54  1.0
  Zn  Zn5  1  0.0  0.0  0.0  1.0
  Ru  Ru0  1  0.62  0.62  0.77  1.0
  Ru  Ru1  1  0.62  0.77  0.62  1.0
  Ru  Ru2  1  0.77  0.62  0.62  1.0
  Ru  Ru3  1  0.77  0.77  0.77  1.0

data_YZnRu4
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.23
_cell_length_b   5.23
_cell_length_c   12.8
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   YZnRu4
_chemical_formula_sum   'Y3 Zn3 Ru12'
_cell_volume   302.81
_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  0.46  1.0
  Zn  Zn1  3  0.0  0.0  -0.0  1.0
  Ru  Ru2  9  0.05  0.09  0.33  1.0
  Ru  Ru3  3  0.0  0.0  0.23  1.0

Y Zn Ru Ru Ru Ru
Y Zn Ru Ru Ru Ru 0 4 o o o 0 3 o o o 0 2 o o o 0 1 + + o 0 1 + o + 0 1 o + + 1 5 - - - 1 5 - - o 1 5 o - - 1 5 - o - 1 4 - - o 1 4 - o - 1 4 o - - 1 3 - - o 1 3 - o - 1 3 o - - 1 2 - - o 1 2 - o - 1 2 o - - 2 4 o o o 2 3 o o o 2 5 o o o 3 4 o o o 3 5 o o o 4 5 o o o 
YRu4Zn crystallizes in the trigonal R3m space group. Y(1) is bonded in a 6-coordinate geometry to three equivalent Ru(1) and three equivalent Ru(2) atoms. All Y(1)-Ru(1) bond lengths are 1.70 Å. All Y(1)-Ru(2) bond lengths are 3.33 Å. There are two inequivalent Ru sites. In the first Ru site, Ru(2) is bonded in a 7-coordinate geometry to three equivalent Y(1), three equivalent Ru(1), and one Zn(1) atom. All Ru(2)-Ru(1) bond lengths are 1.28 Å. The Ru(2)-Zn(1) bond length is 2.99 Å. In the second Ru site, Ru(1) is bonded in a 2-coordinate geometry to one Y(1), one Ru(2), two equivalent Ru(1), and two equivalent Zn(1) atoms. Both Ru(1)-Ru(1) bond lengths are 0.74 Å. Both Ru(1)-Zn(1) bond lengths are 2.83 Å. Zn(1) is bonded to one Ru(2) and six equivalent Ru(1) atoms to form distorted corner-sharing ZnRu7 hexagonal pyramids.