data_Hf5Ni
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.78
_cell_length_b   6.78
_cell_length_c   4.32
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   142.27
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf5Ni
_chemical_formula_sum   'Hf5 Ni1'
_cell_volume   121.68
_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  0.19  0.68  0.16  1.0
  Hf  Hf1  1  0.19  0.9  0.0  1.0
  Hf  Hf2  1  0.19  0.0  0.16  1.0
  Hf  Hf3  1  0.19  0.1  0.0  1.0
  Hf  Hf4  1  0.19  0.32  0.16  1.0
  Ni  Ni5  1  0.0  0.0  0.0  1.0

data_Hf5Ni
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.32
_cell_length_b   4.39
_cell_length_c   6.78
_cell_angle_alpha   108.87
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf5Ni
_chemical_formula_sum   'Hf5 Ni1'
_cell_volume   121.68
_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  0.1  0.29  1.0
  Hf  Hf1  1  0.0  0.9  0.1  1.0
  Hf  Hf2  1  0.16  0.0  0.19  1.0
  Hf  Hf3  1  0.16  0.32  0.51  1.0
  Hf  Hf4  1  0.16  0.68  0.87  1.0
  Ni  Ni5  1  0.0  0.0  0.0  1.0

Hf Hf Hf Hf Hf Ni
Hf Hf Hf Hf Hf Ni 0 1 o o o 1 2 o + o 2 3 o o o 3 5 o o o 3 4 o o o 4 5 o o o 