data_HfNiSn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.54
_cell_length_b   4.54
_cell_length_c   4.54
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfNiSn
_chemical_formula_sum   'Hf1 Ni1 Sn1'
_cell_volume   66.1
_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  0.6  0.6  0.6  1.0
  Ni  Ni1  1  0.0  0.0  0.0  1.0
  Sn  Sn2  1  0.21  0.21  0.21  1.0

data_HfNiSn
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.54
_cell_length_b   4.54
_cell_length_c   11.12
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   HfNiSn
_chemical_formula_sum   'Hf3 Ni3 Sn3'
_cell_volume   198.31
_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  0.4  1.0
  Ni  Ni1  3  0.0  0.0  -0.0  1.0
  Sn  Sn2  3  0.0  0.0  0.79  1.0

Hf Ni Sn
Hf Ni Sn 0 2 o o + 0 2 o + o 0 2 + o o 0 1 o + + 0 1 + o + 0 1 + + o 1 2 o - o 1 2 - o o 1 2 o o - 1 2 o o o 
HfNiSn crystallizes in the trigonal R3m space group. Hf(1) is bonded in a distorted hexagonal planar geometry to three equivalent Ni(1) and three equivalent Sn(1) atoms. All Hf(1)-Ni(1) bond lengths are 2.71 Å. All Hf(1)-Sn(1) bond lengths are 2.71 Å. Ni(1) is bonded to three equivalent Hf(1) and four equivalent Sn(1) atoms to form distorted NiHf3Sn4 tetrahedra that share corners with three equivalent Sn(1)Hf3Ni4 tetrahedra, corners with six equivalent Ni(1)Hf3Sn4 tetrahedra, edges with three equivalent Sn(1)Hf3Ni4 tetrahedra, and edges with six equivalent Ni(1)Hf3Sn4 tetrahedra. There is one shorter (2.33 Å) and three longer (2.96 Å) Ni(1)-Sn(1) bond lengths. Sn(1) is bonded to three equivalent Hf(1) and four equivalent Ni(1) atoms to form distorted SnHf3Ni4 tetrahedra that share corners with three equivalent Ni(1)Hf3Sn4 tetrahedra, corners with six equivalent Sn(1)Hf3Ni4 tetrahedra, edges with three equivalent Ni(1)Hf3Sn4 tetrahedra, and edges with six equivalent Sn(1)Hf3Ni4 tetrahedra.