data_Hf2TaNi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.47
_cell_length_b   5.47
_cell_length_c   5.47
_cell_angle_alpha   146.09
_cell_angle_beta   125.8
_cell_angle_gamma   65.49
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf2TaNi
_chemical_formula_sum   'Hf2 Ta1 Ni1'
_cell_volume   73.05
_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  0.49  0.5  1.0
  Hf  Hf1  1  0.59  0.0  0.09  1.0
  Ta  Ta3  1  0.0  0.0  0.6  1.0
  Ni  Ni2  1  0.0  0.0  0.0  1.0

data_Hf2TaNi
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.19
_cell_length_b   4.98
_cell_length_c   5.47
_cell_angle_alpha   117.1
_cell_angle_beta   106.96
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf2TaNi
_chemical_formula_sum   'Hf2 Ta1 Ni1'
_cell_volume   73.05
_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  0.5  0.99  0.99  1.0
  Hf  Hf1  1  0.5  0.91  0.5  1.0
  Ta  Ta2  1  0.4  0.4  0.4  1.0
  Ni  Ni3  1  0.0  0.0  0.0  1.0

Hf Hf Ta Ni
Hf Hf Ta Ni 0 3 o + + 0 3 o o o 0 1 - o o 0 2 o + o 1 2 o o - 1 2 + o o 1 3 o o o 1 3 + o o 2 3 o o + 
Hf2TaNi crystallizes in the triclinic P1 space group. There are two inequivalent Hf sites. In the first Hf site, Hf(1) is bonded in a linear geometry to two equivalent Hf(2), one Ta(1), and two equivalent Ni(1) atoms. There is one shorter (2.50 Å) and one longer (3.01 Å) Hf(1)-Hf(2) bond length. The Hf(1)-Ta(1) bond length is 2.38 Å. There is one shorter (1.59 Å) and one longer (1.60 Å) Hf(1)-Ni(1) bond length. In the second Hf site, Hf(2) is bonded in a 8-coordinate geometry to two equivalent Hf(1), two equivalent Hf(2), two equivalent Ta(1), and two equivalent Ni(1) atoms. Both Hf(2)-Hf(2) bond lengths are 3.19 Å. There is one shorter (2.32 Å) and one longer (2.76 Å) Hf(2)-Ta(1) bond length. There is one shorter (2.55 Å) and one longer (2.98 Å) Hf(2)-Ni(1) bond length. Ta(1) is bonded in a 4-coordinate geometry to one Hf(1), two equivalent Hf(2), and one Ni(1) atom. The Ta(1)-Ni(1) bond length is 2.19 Å. Ni(1) is bonded in a 2-coordinate geometry to two equivalent Hf(1), two equivalent Hf(2), and one Ta(1) atom.