data_Hf2NbNi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.01
_cell_length_b   9.01
_cell_length_c   9.01
_cell_angle_alpha   19.95
_cell_angle_beta   19.95
_cell_angle_gamma   19.95
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf2NbNi
_chemical_formula_sum   'Hf2 Nb1 Ni1'
_cell_volume   74.55
_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  0.65  1.0
  Hf  Hf1  1  0.0  0.0  0.84  1.0
  Nb  Nb2  1  0.0  0.0  0.25  1.0
  Ni  Ni3  1  0.0  0.0  0.0  1.0

data_Hf2NbNi
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.41
_cell_length_b   3.12
_cell_length_c   9.01
_cell_angle_alpha   90.0
_cell_angle_beta   101.54
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Hf2NbNi
_chemical_formula_sum   'Hf4 Nb2 Ni2'
_cell_volume   149.1
_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  0.16  1.0
  Hf  Hf1  2  0.0  0.0  0.35  1.0
  Nb  Nb2  2  0.0  0.0  0.75  1.0
  Ni  Ni3  2  0.0  0.0  0.0  1.0

Hf Hf Nb Ni
Hf Hf Nb Ni 0 1 o o o 1 3 o o + 2 3 o o o 