data_YZn4Ru
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.13
_cell_length_b   5.13
_cell_length_c   5.13
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YZn4Ru
_chemical_formula_sum   'Y1 Zn4 Ru1'
_cell_volume   95.39
_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  Y1  1  0.0  0.0  0.0  1.0
  Zn  Zn2  1  0.73  0.52  0.73  1.0
  Zn  Zn3  1  0.52  0.73  0.73  1.0
  Zn  Zn4  1  0.52  0.52  0.52  1.0
  Zn  Zn5  1  0.73  0.73  0.52  1.0
  Ru  Ru0  1  0.81  0.81  0.81  1.0

data_YZn4Ru
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.13
_cell_length_b   5.13
_cell_length_c   12.56
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   YZn4Ru
_chemical_formula_sum   'Y3 Zn12 Ru3'
_cell_volume   286.17
_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  0.0  1.0
  Zn  Zn1  9  0.14  0.07  0.34  1.0
  Zn  Zn2  3  0.0  0.0  0.48  1.0
  Ru  Ru3  3  0.0  0.0  0.19  1.0

Y Zn Zn Zn Zn Ru
Y Zn Zn Zn Zn Ru 0 5 - - - 0 4 - - o 0 1 - o - 0 2 o - - 1 2 o o o 1 4 o o o 1 3 o o o 1 5 o o o 2 4 o o o 2 3 o o o 2 5 o o o 3 4 o o o 4 5 o o o 
YRuZn4 crystallizes in the trigonal R3m space group. Y(1) is bonded in a trigonal pyramidal geometry to one Ru(1) and three equivalent Zn(1) atoms. The Y(1)-Ru(1) bond length is 2.35 Å. All Y(1)-Zn(1) bond lengths are 2.34 Å. Ru(1) is bonded in a 7-coordinate geometry to one Y(1), three equivalent Zn(1), and three equivalent Zn(2) atoms. All Ru(1)-Zn(1) bond lengths are 2.01 Å. All Ru(1)-Zn(2) bond lengths are 3.01 Å. There are two inequivalent Zn sites. In the first Zn site, Zn(1) is bonded in a 4-coordinate geometry to one Y(1), one Ru(1), one Zn(2), and two equivalent Zn(1) atoms. The Zn(1)-Zn(2) bond length is 1.86 Å. Both Zn(1)-Zn(1) bond lengths are 1.07 Å. In the second Zn site, Zn(2) is bonded in a 6-coordinate geometry to three equivalent Ru(1) and three equivalent Zn(1) atoms.