data_YbHf2Sb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.03
_cell_length_b   5.03
_cell_length_c   5.03
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YbHf2Sb
_chemical_formula_sum   'Yb1 Hf2 Sb1'
_cell_volume   90.08
_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
  Yb  Yb3  1  0.56  0.56  0.56  1.0
  Hf  Hf0  1  0.34  0.34  0.34  1.0
  Hf  Hf1  1  0.78  0.78  0.78  1.0
  Sb  Sb2  1  0.0  0.0  0.0  1.0

data_YbHf2Sb
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.03
_cell_length_b   5.03
_cell_length_c   12.33
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   YbHf2Sb
_chemical_formula_sum   'Yb3 Hf6 Sb3'
_cell_volume   270.24
_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
  Yb  Yb0  3  0.0  0.0  0.44  1.0
  Hf  Hf1  3  0.0  0.0  0.22  1.0
  Hf  Hf2  3  0.0  0.0  0.66  1.0
  Sb  Sb3  3  0.0  0.0  0.0  1.0

Yb Hf Hf Sb
Yb Hf Hf Sb 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 - 0 2 o o o 0 3 o + + 0 3 + o + 0 3 + + o 1 3 o o + 1 3 o + o 1 3 + o o 1 2 - o o 1 2 o - o 1 2 o o - 2 3 + o + 2 3 o + + 2 3 + + o 2 3 + + + 
YbHf2Sb is Heusler structured and crystallizes in the trigonal R3m space group. Yb(1) is bonded in a 11-coordinate geometry to four equivalent Hf(1), four equivalent Hf(2), and three equivalent Sb(1) atoms. There is one shorter (2.72 Å) and three longer (3.22 Å) Yb(1)-Hf(1) bond lengths. There is one shorter (2.72 Å) and three longer (3.22 Å) Yb(1)-Hf(2) bond lengths. All Yb(1)-Sb(1) bond lengths are 3.20 Å. There are two inequivalent Hf sites. In the first Hf site, Hf(1) is bonded to four equivalent Yb(1) and three equivalent Sb(1) atoms to form a mixture of distorted corner and edge-sharing HfYb4Sb3 trigonal pyramids. All Hf(1)-Sb(1) bond lengths are 2.91 Å. In the second Hf site, Hf(2) is bonded in a 8-coordinate geometry to four equivalent Yb(1) and four equivalent Sb(1) atoms. There is one shorter (2.72 Å) and three longer (3.22 Å) Hf(2)-Sb(1) bond lengths. Sb(1) is bonded in a 10-coordinate geometry to three equivalent Yb(1), three equivalent Hf(1), and four equivalent Hf(2) atoms.