data_Hf3Ni
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.65
_cell_length_b   5.65
_cell_length_c   5.65
_cell_angle_alpha   147.42
_cell_angle_beta   64.69
_cell_angle_gamma   125.8
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf3Ni
_chemical_formula_sum   'Hf3 Ni1'
_cell_volume   77.77
_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  0.58  0.03  0.42  1.0
  Hf  Hf1  1  0.58  0.97  0.42  1.0
  Hf  Hf2  1  0.0  0.77  0.15  1.0
  Ni  Ni3  1  0.0  0.0  0.6  1.0

data_Hf3Ni
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.17
_cell_length_b   5.15
_cell_length_c   5.65
_cell_angle_alpha   117.1
_cell_angle_beta   106.29
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf3Ni
_chemical_formula_sum   'Hf3 Ni1'
_cell_volume   77.77
_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  0.39  0.56  0.97  1.0
  Hf  Hf1  1  0.44  0.61  0.03  1.0
  Hf  Hf2  1  0.77  0.62  0.62  1.0
  Ni  Ni3  1  0.0  0.4  0.4  1.0

Hf Hf Hf Ni