data_HfGa2Sb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.16
_cell_length_b   5.16
_cell_length_c   5.16
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfGa2Sb
_chemical_formula_sum   'Hf1 Ga2 Sb1'
_cell_volume   97.11
_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  Hf2  1  0.65  0.65  0.65  1.0
  Ga  Ga0  1  0.47  0.47  0.47  1.0
  Ga  Ga1  1  0.82  0.82  0.82  1.0
  Sb  Sb3  1  0.0  0.0  0.0  1.0

data_HfGa2Sb
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.16
_cell_length_b   5.16
_cell_length_c   12.64
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   HfGa2Sb
_chemical_formula_sum   'Hf3 Ga6 Sb3'
_cell_volume   291.33
_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  0.35  1.0
  Ga  Ga1  3  0.0  0.0  0.18  1.0
  Ga  Ga2  3  0.0  0.0  0.53  1.0
  Sb  Sb3  3  0.0  0.0  0.0  1.0

Hf Ga Ga Sb
Hf Ga Ga Sb 0 1 o o o 0 2 o o o 2 3 + + + 
HfGa2Sb crystallizes in the trigonal R3m space group. Hf(1) is bonded to one Ga(1), one Ga(2), and three equivalent Sb(1) atoms to form distorted HfGa2Sb3 trigonal bipyramids that share corners with six equivalent Hf(1)Ga2Sb3 trigonal bipyramids and  a cornercorner with one Sb(1)Hf3Ga trigonal pyramid. The Hf(1)-Ga(1) bond length is 2.22 Å. The Hf(1)-Ga(2) bond length is 2.22 Å. All Hf(1)-Sb(1) bond lengths are 2.99 Å. There are two inequivalent Ga sites. In the first Ga site, Ga(1) is bonded in a single-bond geometry to one Hf(1) atom. In the second Ga site, Ga(2) is bonded in a distorted linear geometry to one Hf(1) and one Sb(1) atom. The Ga(2)-Sb(1) bond length is 2.22 Å. Sb(1) is bonded to three equivalent Hf(1) and one Ga(2) atom to form SbHf3Ga trigonal pyramids that share  a cornercorner with one Hf(1)Ga2Sb3 trigonal bipyramid and corners with six equivalent Sb(1)Hf3Ga trigonal pyramids.