data_HfSb2Rh
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.87
_cell_length_b   4.87
_cell_length_c   4.87
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfSb2Rh
_chemical_formula_sum   'Hf1 Sb2 Rh1'
_cell_volume   81.57
_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  0.44  0.44  0.44  1.0
  Sb  Sb2  1  0.16  0.16  0.16  1.0
  Sb  Sb3  1  0.72  0.72  0.72  1.0
  Rh  Rh1  1  0.0  0.0  0.0  1.0

data_HfSb2Rh
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.87
_cell_length_b   4.87
_cell_length_c   11.92
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   HfSb2Rh
_chemical_formula_sum   'Hf3 Sb6 Rh3'
_cell_volume   244.71
_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  0.56  1.0
  Sb  Sb1  3  0.0  0.0  0.28  1.0
  Sb  Sb2  3  0.0  0.0  0.84  1.0
  Rh  Rh3  3  0.0  0.0  0.0  1.0

Hf Sb Sb Rh
Hf Sb Sb Rh 0 1 o o o 0 1 o o + 0 1 o + o 0 1 + o o 0 3 o o + 0 3 o + o 0 3 + o o 0 2 - o o 0 2 o - o 0 2 o o - 0 2 o o o 1 3 o o o 1 2 o - - 1 2 - o - 1 2 - - o 2 3 o + + 2 3 + o + 2 3 + + o 2 3 + + + 
HfRhSb2 is Heusler structured and crystallizes in the trigonal R3m space group. Hf(1) is bonded in a 11-coordinate geometry to three equivalent Rh(1), four equivalent Sb(1), and four equivalent Sb(2) atoms. All Hf(1)-Rh(1) bond lengths are 3.10 Å. There are three shorter (2.88 Å) and one longer (3.33 Å) Hf(1)-Sb(1) bond length. There are three shorter (2.88 Å) and one longer (3.33 Å) Hf(1)-Sb(2) bond length. Rh(1) is bonded in a distorted single-bond geometry to three equivalent Hf(1), one Sb(1), and four equivalent Sb(2) atoms. The Rh(1)-Sb(1) bond length is 1.95 Å. There are three shorter (2.88 Å) and one longer (3.33 Å) Rh(1)-Sb(2) bond length. There are two inequivalent Sb sites. In the first Sb site, Sb(1) is bonded in a distorted single-bond geometry to four equivalent Hf(1) and one Rh(1) atom. In the second Sb site, Sb(2) is bonded in a 8-coordinate geometry to four equivalent Hf(1) and four equivalent Rh(1) atoms.