data_ZnReRu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.08
_cell_length_b   4.08
_cell_length_c   4.08
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZnReRu
_chemical_formula_sum   'Zn1 Re1 Ru1'
_cell_volume   48.17
_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
  Zn  Zn2  1  0.0  0.0  0.0  1.0
  Re  Re0  1  0.33  0.33  0.33  1.0
  Ru  Ru1  1  0.44  0.44  0.44  1.0

data_ZnReRu
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.08
_cell_length_b   4.08
_cell_length_c   10.0
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   ZnReRu
_chemical_formula_sum   'Zn3 Re3 Ru3'
_cell_volume   144.5
_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
  Zn  Zn0  3  0.0  0.0  0.0  1.0
  Re  Re1  3  0.0  0.0  0.67  1.0
  Ru  Ru2  3  0.0  0.0  0.56  1.0

Zn Re Ru
Zn Re Ru 0 2 - o o 0 2 o - o 0 2 o o - 0 1 - o o 0 1 o - o 0 1 o o - 1 2 o o o 
ReRuZn is half-Heusler structured and crystallizes in the trigonal R3m space group. Re(1) is bonded in a single-bond geometry to one Ru(1) and four equivalent Zn(1) atoms. The Re(1)-Ru(1) bond length is 1.12 Å. There are three shorter (2.36 Å) and one longer (3.32 Å) Re(1)-Zn(1) bond length. Ru(1) is bonded in a single-bond geometry to one Re(1) and six equivalent Zn(1) atoms. There are three shorter (2.60 Å) and three longer (3.24 Å) Ru(1)-Zn(1) bond lengths. Zn(1) is bonded in a 10-coordinate geometry to four equivalent Re(1) and six equivalent Ru(1) atoms.