data_HfZrSc
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.86
_cell_length_b   4.86
_cell_length_c   4.86
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfZrSc
_chemical_formula_sum   'Hf1 Zr1 Sc1'
_cell_volume   80.93
_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
  Hf  Hf0  1  0.43  0.43  0.43  1.0
  Zr  Zr2  1  0.15  0.15  0.15  1.0
  Sc  Sc1  1  0.0  0.0  0.0  1.0

data_HfZrSc
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.86
_cell_length_b   4.86
_cell_length_c   11.89
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   HfZrSc
_chemical_formula_sum   'Hf3 Zr3 Sc3'
_cell_volume   242.8
_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
  Hf  Hf0  3  0.0  0.0  0.57  1.0
  Zr  Zr1  3  0.0  0.0  0.85  1.0
  Sc  Sc2  3  0.0  0.0  0.0  1.0

Hf Zr Sc
Hf Zr Sc 0 1 o o o 0 1 o o + 0 1 o + o 0 1 + o o 0 2 o o + 0 2 o + o 0 2 + o o 1 2 o o o 
ScHfZr is half-Heusler structured and crystallizes in the trigonal R3m space group. Sc(1) is bonded in a single-bond geometry to six equivalent Hf(1) and one Zr(1) atom. There are three shorter (3.04 Å) and three longer (3.95 Å) Sc(1)-Hf(1) bond lengths. The Sc(1)-Zr(1) bond length is 1.78 Å. Hf(1) is bonded in a 10-coordinate geometry to six equivalent Sc(1) and four equivalent Zr(1) atoms. There are three shorter (2.87 Å) and one longer (3.37 Å) Hf(1)-Zr(1) bond length. Zr(1) is bonded in a distorted single-bond geometry to one Sc(1) and four equivalent Hf(1) atoms.