data_HfNiSn2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.11
_cell_length_b   9.11
_cell_length_c   9.11
_cell_angle_alpha   20.24
_cell_angle_beta   20.24
_cell_angle_gamma   20.24
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfNiSn2
_chemical_formula_sum   'Hf1 Ni1 Sn2'
_cell_volume   79.12
_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  0.0  0.38  1.0
  Ni  Ni1  1  0.0  0.0  0.0  1.0
  Sn  Sn2  1  0.0  0.0  0.77  1.0
  Sn  Sn3  1  0.0  0.0  0.98  1.0

data_HfNiSn2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.54
_cell_length_b   3.2
_cell_length_c   9.11
_cell_angle_alpha   90.0
_cell_angle_beta   101.71
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   HfNiSn2
_chemical_formula_sum   'Hf2 Ni2 Sn4'
_cell_volume   158.25
_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  2  0.0  0.0  0.62  1.0
  Ni  Ni1  2  0.0  0.0  0.0  1.0
  Sn  Sn2  2  0.0  0.0  0.02  1.0
  Sn  Sn3  2  0.0  0.0  0.23  1.0

Hf Ni Sn Sn
HfNiSn2 crystallizes in the monoclinic Cm space group. Hf(1) is bonded to six equivalent Hf(1), one Ni(1), and one Sn(1) atom to form a mixture of distorted corner and edge-sharing HfHf6NiSn hexagonal bipyramids. All Hf(1)-Hf(1) bond lengths are 3.20 Å. The Hf(1)-Ni(1) bond length is 3.42 Å. The Hf(1)-Sn(1) bond length is 3.58 Å. Ni(1) is bonded in a single-bond geometry to one Hf(1) and one Sn(2) atom. The Ni(1)-Sn(2) bond length is 0.16 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) and one Sn(2) atom. The Sn(1)-Sn(2) bond length is 1.94 Å. In the second Sn site, Sn(2) is bonded in a single-bond geometry to one Ni(1) and one Sn(1) atom.