data_HfSn4Sb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.07
_cell_length_b   6.07
_cell_length_c   6.07
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfSn4Sb
_chemical_formula_sum   'Hf1 Sn4 Sb1'
_cell_volume   158.53
_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
  Sn  Sn2  1  0.37  0.37  0.22  1.0
  Sn  Sn3  1  0.37  0.22  0.37  1.0
  Sn  Sn4  1  0.22  0.37  0.37  1.0
  Sn  Sn5  1  0.22  0.22  0.22  1.0
  Sb  Sb1  1  0.0  0.0  0.0  1.0

data_HfSn4Sb
_symmetry_space_group_name_H-M   R3m
_cell_length_a   6.07
_cell_length_b   6.07
_cell_length_c   14.88
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   HfSn4Sb
_chemical_formula_sum   'Hf3 Sn12 Sb3'
_cell_volume   475.59
_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
  Sn  Sn1  9  0.1  0.05  0.68  1.0
  Sn  Sn2  3  0.0  0.0  0.78  1.0
  Sb  Sb3  3  0.0  0.0  0.0  1.0

Hf Sn Sn Sn Sn Sb
HfSn4Sb crystallizes in the trigonal R3m space group. Hf(1) is bonded in a 3-coordinate geometry to three equivalent Sn(1) atoms. All Hf(1)-Sn(1) bond lengths are 1.91 Å. There are two inequivalent Sn sites. In the first Sn site, Sn(1) is bonded in a 2-coordinate geometry to one Hf(1), one Sn(2), two equivalent Sn(1), and two equivalent Sb(1) atoms. The Sn(1)-Sn(2) bond length is 1.52 Å. Both Sn(1)-Sn(1) bond lengths are 0.88 Å. Both Sn(1)-Sb(1) bond lengths are 3.29 Å. In the second Sn site, Sn(2) is bonded in a 4-coordinate geometry to three equivalent Sn(1) and one Sb(1) atom. The Sn(2)-Sb(1) bond length is 3.32 Å. Sb(1) is bonded in a 7-coordinate geometry to one Sn(2) and six equivalent Sn(1) atoms.