data_HfSn5
_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   HfSn5
_chemical_formula_sum   'Hf1 Sn5'
_cell_volume   157.96
_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  Sn1  1  0.0  0.0  0.0  1.0
  Sn  Sn2  1  0.22  0.22  0.22  1.0
  Sn  Sn3  1  0.36  0.36  0.22  1.0
  Sn  Sn4  1  0.22  0.36  0.36  1.0
  Sn  Sn5  1  0.36  0.22  0.36  1.0

data_HfSn5
_symmetry_space_group_name_H-M   R3m
_cell_length_a   6.07
_cell_length_b   6.07
_cell_length_c   14.86
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   HfSn5
_chemical_formula_sum   'Hf3 Sn15'
_cell_volume   473.87
_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  0.69  1.0
  Sn  Sn2  3  0.0  0.0  -0.0  1.0
  Sn  Sn3  3  0.0  0.0  0.78  1.0

Hf Sn Sn Sn Sn Sn
HfSn5 crystallizes in the trigonal R3m space group. Hf(1) is bonded in a 3-coordinate geometry to three equivalent Sn(1), three equivalent Sn(2), and three equivalent Sn(3) atoms. All Hf(1)-Sn(1) bond lengths are 3.82 Å. All Hf(1)-Sn(2) bond lengths are 3.91 Å. All Hf(1)-Sn(3) bond lengths are 1.87 Å. There are three inequivalent Sn sites. In the first Sn site, Sn(1) is bonded in a 10-coordinate geometry to three equivalent Hf(1), one Sn(2), and six equivalent Sn(3) atoms. The Sn(1)-Sn(2) bond length is 3.25 Å. All Sn(1)-Sn(3) bond lengths are 3.29 Å. In the second Sn site, Sn(2) is bonded in a 7-coordinate geometry to three equivalent Hf(1), one Sn(1), and three equivalent Sn(3) atoms. All Sn(2)-Sn(3) bond lengths are 1.51 Å. In the third Sn site, Sn(3) is bonded in a 2-coordinate geometry to one Hf(1), one Sn(2), two equivalent Sn(1), and two equivalent Sn(3) atoms. Both Sn(3)-Sn(3) bond lengths are 0.87 Å.