data_BaHfRu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.79
_cell_length_b   4.79
_cell_length_c   4.79
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaHfRu
_chemical_formula_sum   'Ba1 Hf1 Ru1'
_cell_volume   77.9
_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
  Ba  Ba0  1  0.39  0.39  0.39  1.0
  Hf  Hf1  1  0.69  0.69  0.69  1.0
  Ru  Ru2  1  0.0  0.0  0.0  1.0

data_BaHfRu
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.79
_cell_length_b   4.79
_cell_length_c   11.74
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   BaHfRu
_chemical_formula_sum   'Ba3 Hf3 Ru3'
_cell_volume   233.7
_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
  Ba  Ba0  3  0.0  0.0  0.61  1.0
  Hf  Hf1  3  0.0  0.0  0.31  1.0
  Ru  Ru2  3  0.0  0.0  0.0  1.0

Ba Hf Ru
BaHfRu is half-Heusler structured and crystallizes in the trigonal R3m space group. Ba(1) is bonded in a 7-coordinate geometry to four equivalent Hf(1) and three equivalent Ru(1) atoms. There are three shorter (2.79 Å) and one longer (3.58 Å) Ba(1)-Hf(1) bond length. All Ba(1)-Ru(1) bond lengths are 2.85 Å. Hf(1) is bonded to four equivalent Ba(1) and four equivalent Ru(1) atoms to form distorted HfBa4Ru4 hexagonal bipyramids that share corners with six equivalent Ru(1)Ba3Hf4 hexagonal pyramids, edges with twelve equivalent Hf(1)Ba4Ru4 hexagonal bipyramids, and edges with three equivalent Ru(1)Ba3Hf4 hexagonal pyramids. There are three shorter (2.79 Å) and one longer (3.58 Å) Hf(1)-Ru(1) bond length. Ru(1) is bonded to three equivalent Ba(1) and four equivalent Hf(1) atoms to form distorted RuBa3Hf4 hexagonal pyramids that share corners with six equivalent Hf(1)Ba4Ru4 hexagonal bipyramids, corners with six equivalent Ru(1)Ba3Hf4 hexagonal pyramids, edges with three equivalent Hf(1)Ba4Ru4 hexagonal bipyramids, and edges with six equivalent Ru(1)Ba3Hf4 hexagonal pyramids.