data_BaHf2Sb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.21
_cell_length_b   5.21
_cell_length_c   5.21
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaHf2Sb
_chemical_formula_sum   'Ba1 Hf2 Sb1'
_cell_volume   99.72
_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  0.68  0.68  0.68  1.0
  Hf  Hf1  1  0.84  0.84  0.84  1.0
  Hf  Hf2  1  0.52  0.52  0.52  1.0
  Sb  Sb3  1  0.0  0.0  0.0  1.0

data_BaHf2Sb
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.21
_cell_length_b   5.21
_cell_length_c   12.75
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   BaHf2Sb
_chemical_formula_sum   'Ba3 Hf6 Sb3'
_cell_volume   299.15
_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  0.32  1.0
  Hf  Hf1  3  0.0  0.0  0.16  1.0
  Hf  Hf2  3  0.0  0.0  0.48  1.0
  Sb  Sb3  3  0.0  0.0  0.0  1.0

Ba Hf Hf Sb
Ba Hf Hf Sb 0 2 o o o 0 1 o o o 1 3 + + + 
BaHf2Sb crystallizes in the trigonal R3m space group. Ba(1) is bonded to one Hf(1), one Hf(2), and three equivalent Sb(1) atoms to form distorted BaHf2Sb3 trigonal bipyramids that share corners with six equivalent Ba(1)Hf2Sb3 trigonal bipyramids and  a cornercorner with one Sb(1)Ba3Hf trigonal pyramid. The Ba(1)-Hf(1) bond length is 2.04 Å. The Ba(1)-Hf(2) bond length is 2.04 Å. All Ba(1)-Sb(1) bond lengths are 3.01 Å. There are two inequivalent Hf sites. In the first Hf site, Hf(1) is bonded in a linear geometry to one Ba(1) and one Sb(1) atom. The Hf(1)-Sb(1) bond length is 2.04 Å. In the second Hf site, Hf(2) is bonded in a single-bond geometry to one Ba(1) atom. Sb(1) is bonded to three equivalent Ba(1) and one Hf(1) atom to form distorted SbBa3Hf trigonal pyramids that share  a cornercorner with one Ba(1)Hf2Sb3 trigonal bipyramid and corners with six equivalent Sb(1)Ba3Hf trigonal pyramids.