data_Hf3Sn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.96
_cell_length_b   4.96
_cell_length_c   4.96
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf3Sn
_chemical_formula_sum   'Hf3 Sn1'
_cell_volume   86.51
_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  0.76  0.76  0.76  1.0
  Hf  Hf1  1  0.51  0.51  0.51  1.0
  Hf  Hf2  1  0.27  0.27  0.27  1.0
  Sn  Sn3  1  0.0  0.0  0.0  1.0

data_Hf3Sn
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.96
_cell_length_b   4.96
_cell_length_c   12.16
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Hf3Sn
_chemical_formula_sum   'Hf9 Sn3'
_cell_volume   259.54
_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  0.24  1.0
  Hf  Hf1  3  0.0  0.0  0.49  1.0
  Hf  Hf2  3  0.0  0.0  0.73  1.0
  Sn  Sn3  3  0.0  0.0  0.0  1.0

Hf Hf Hf Sn
Hf3Sn is alpha bismuth trifluoride structured and crystallizes in the trigonal R3m space group. There are three inequivalent Hf sites. In the first Hf site, Hf(1) is bonded to four equivalent Hf(2) and four equivalent Sn(1) atoms to form distorted edge-sharing HfHf4Sn4 tetrahedra. There is one shorter (2.98 Å) and three longer (3.06 Å) Hf(1)-Hf(2) bond lengths. There is one shorter (2.98 Å) and three longer (3.06 Å) Hf(1)-Sn(1) bond lengths. In the second Hf site, Hf(2) is bonded in a 14-coordinate geometry to four equivalent Hf(1), four equivalent Hf(3), and six equivalent Sn(1) atoms. There is one shorter (2.98 Å) and three longer (3.06 Å) Hf(2)-Hf(3) bond lengths. There are three shorter (3.44 Å) and three longer (3.58 Å) Hf(2)-Sn(1) bond lengths. In the third Hf site, Hf(3) is bonded in a 4-coordinate geometry to four equivalent Hf(2) and four equivalent Sn(1) atoms. There are three shorter (2.98 Å) and one longer (3.23 Å) Hf(3)-Sn(1) bond length. Sn(1) is bonded in a 8-coordinate geometry to four equivalent Hf(1), four equivalent Hf(3), and six equivalent Hf(2) atoms.