data_ZrTiRu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.41
_cell_length_b   4.41
_cell_length_c   4.41
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrTiRu
_chemical_formula_sum   'Zr1 Ti1 Ru1'
_cell_volume   60.59
_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
  Zr  Zr2  1  0.12  0.12  0.12  1.0
  Ti  Ti1  1  0.0  0.0  0.0  1.0
  Ru  Ru0  1  0.68  0.68  0.68  1.0

data_ZrTiRu
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.41
_cell_length_b   4.41
_cell_length_c   10.8
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   ZrTiRu
_chemical_formula_sum   'Zr3 Ti3 Ru3'
_cell_volume   181.77
_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
  Zr  Zr0  3  0.0  0.0  0.88  1.0
  Ti  Ti1  3  0.0  0.0  0.0  1.0
  Ru  Ru2  3  0.0  0.0  0.32  1.0

Zr Ti Ru
Zr Ti Ru 0 1 o o o 0 2 o - - 0 2 - o - 0 2 - - o 1 2 o - - 1 2 - o - 1 2 - - o 
ZrTiRu is half-Heusler structured and crystallizes in the trigonal R3m space group. Zr(1) is bonded in a single-bond geometry to one Ti(1) and six equivalent Ru(1) atoms. The Zr(1)-Ti(1) bond length is 1.27 Å. There are three shorter (2.80 Å) and three longer (3.52 Å) Zr(1)-Ru(1) bond lengths. Ti(1) is bonded in a distorted single-bond geometry to one Zr(1) and four equivalent Ru(1) atoms. There are three shorter (2.55 Å) and one longer (3.50 Å) Ti(1)-Ru(1) bond length. Ru(1) is bonded in a 10-coordinate geometry to six equivalent Zr(1) and four equivalent Ti(1) atoms.