data_Hf3Sn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.2
_cell_length_b   5.2
_cell_length_c   3.26
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf3Sn
_chemical_formula_sum   'Hf3 Sn1'
_cell_volume   88.23
_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  0.0  0.6  0.63  1.0
  Hf  Hf1  1  0.6  0.6  0.0  1.0
  Hf  Hf2  1  0.6  0.0  0.63  1.0
  Sn  Sn3  1  0.0  0.0  0.0  1.0

data_Hf3Sn
_symmetry_space_group_name_H-M   Cm
_cell_length_a   7.35
_cell_length_b   7.35
_cell_length_c   3.26
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Hf3Sn
_chemical_formula_sum   'Hf6 Sn2'
_cell_volume   176.47
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  4  0.3  0.3  0.63  1.0
  Hf  Hf1  2  0.1  0.5  0.0  1.0
  Sn  Sn2  2  0.0  0.0  0.0  1.0

Hf Hf Hf Sn
Hf Hf Hf Sn 0 1 - o o 0 1 - o + 0 2 - + o 0 3 o + o 0 3 o + + 1 2 o + - 1 2 o + o 1 3 + + o 2 3 + o o 2 3 + o + 
Hf3Sn crystallizes in the monoclinic Cm space group. There are two inequivalent Hf sites. In the first Hf site, Hf(1) is bonded in a 1-coordinate geometry to four equivalent Hf(2) and one Sn(1) atom. There are a spread of Hf(1)-Hf(2) bond distances ranging from 2.40-3.74 Å. The Hf(1)-Sn(1) bond length is 2.40 Å. In the second Hf site, Hf(2) is bonded in a 13-coordinate geometry to two equivalent Hf(2), eight equivalent Hf(1), and three equivalent Sn(1) atoms. Both Hf(2)-Hf(2) bond lengths are 3.26 Å. There is one shorter (2.94 Å) and two longer (3.75 Å) Hf(2)-Sn(1) bond lengths. Sn(1) is bonded in a 2-coordinate geometry to two equivalent Hf(1) and three equivalent Hf(2) atoms.