data_HfNbSb4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.99
_cell_length_b   5.99
_cell_length_c   5.99
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfNbSb4
_chemical_formula_sum   'Hf1 Nb1 Sb4'
_cell_volume   151.99
_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  0.12  0.12  0.12  1.0
  Nb  Nb1  1  0.0  0.0  0.0  1.0
  Sb  Sb2  1  0.17  0.17  0.3  1.0
  Sb  Sb3  1  0.3  0.3  0.3  1.0
  Sb  Sb4  1  0.3  0.17  0.17  1.0
  Sb  Sb5  1  0.17  0.3  0.17  1.0

data_HfNbSb4
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.99
_cell_length_b   5.99
_cell_length_c   14.67
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   HfNbSb4
_chemical_formula_sum   'Hf3 Nb3 Sb12'
_cell_volume   455.98
_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  0.88  1.0
  Nb  Nb1  3  0.0  0.0  0.0  1.0
  Sb  Sb2  9  0.04  0.08  0.78  1.0
  Sb  Sb3  3  0.0  0.0  0.7  1.0

Hf Nb Sb Sb Sb Sb
Hf Nb Sb Sb Sb Sb 0 1 o o o 0 5 o o o 0 4 o o o 0 2 o o o 2 5 o o o 2 4 o o o 2 3 o o o 3 4 o o o 3 5 o o o 4 5 o o o 
HfNbSb4 crystallizes in the trigonal R3m space group. Hf(1) is bonded in a distorted rectangular see-saw-like geometry to one Nb(1) and three equivalent Sb(1) atoms. The Hf(1)-Nb(1) bond length is 1.73 Å. All Hf(1)-Sb(1) bond lengths are 1.49 Å. Nb(1) is bonded in a single-bond geometry to one Hf(1), three equivalent Sb(1), and three equivalent Sb(2) atoms. All Nb(1)-Sb(1) bond lengths are 3.50 Å. All Nb(1)-Sb(2) bond lengths are 3.50 Å. There are two inequivalent Sb sites. In the first Sb site, Sb(1) is bonded in a 5-coordinate geometry to one Hf(1), one Nb(1), one Sb(2), and two equivalent Sb(1) atoms. The Sb(1)-Sb(2) bond length is 1.26 Å. Both Sb(1)-Sb(1) bond lengths are 0.73 Å. In the second Sb site, Sb(2) is bonded in a 6-coordinate geometry to three equivalent Nb(1) and three equivalent Sb(1) atoms.