data_HfNi3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.61
_cell_length_b   4.61
_cell_length_c   4.61
_cell_angle_alpha   134.57
_cell_angle_beta   131.43
_cell_angle_gamma   68.69
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfNi3
_chemical_formula_sum   'Hf1 Ni3'
_cell_volume   51.27
_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  0.8  1.0
  Ni  Ni1  1  0.78  0.0  0.89  1.0
  Ni  Ni2  1  0.0  0.0  0.0  1.0
  Ni  Ni3  1  0.0  0.89  0.92  1.0

data_HfNi3
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.56
_cell_length_b   3.79
_cell_length_c   4.61
_cell_angle_alpha   114.29
_cell_angle_beta   112.72
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfNi3
_chemical_formula_sum   'Hf1 Ni3'
_cell_volume   51.27
_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  0.8  0.8  1.0
  Ni  Ni1  1  0.0  0.0  0.0  1.0
  Ni  Ni2  1  0.0  0.89  0.11  1.0
  Ni  Ni3  1  0.11  0.02  0.02  1.0

Hf Ni Ni Ni