data_HfNi3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.1
_cell_length_b   7.1
_cell_length_c   7.1
_cell_angle_alpha   43.53
_cell_angle_beta   43.53
_cell_angle_gamma   43.53
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfNi3
_chemical_formula_sum   'Hf3 Ni9'
_cell_volume   154.37
_cell_formula_units_Z   3
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  0.0  1.0
  Hf  Hf1  1  0.0  0.0  0.05  1.0
  Hf  Hf2  1  0.0  0.0  0.21  1.0
  Ni  Ni3  1  0.0  0.52  0.42  1.0
  Ni  Ni4  1  0.32  0.24  0.42  1.0
  Ni  Ni5  1  0.68  0.24  0.42  1.0
  Ni  Ni6  1  0.0  0.42  0.72  1.0
  Ni  Ni7  1  0.23  0.29  0.72  1.0
  Ni  Ni8  1  0.77  0.29  0.72  1.0
  Ni  Ni9  1  0.77  0.71  0.54  1.0
  Ni  Ni10  1  0.0  0.58  0.54  1.0
  Ni  Ni11  1  0.23  0.71  0.54  1.0

data_HfNi3
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.27
_cell_length_b   5.27
_cell_length_c   7.1
_cell_angle_alpha   68.23
_cell_angle_beta   68.23
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfNi3
_chemical_formula_sum   'Hf3 Ni9'
_cell_volume   154.37
_cell_formula_units_Z   3
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  0.0  1.0
  Hf  Hf1  1  0.0  0.79  0.21  1.0
  Hf  Hf2  1  0.0  0.95  0.05  1.0
  Ni  Ni3  1  0.29  0.46  0.02  1.0
  Ni  Ni4  1  0.29  0.46  0.48  1.0
  Ni  Ni5  1  0.42  0.46  0.12  1.0
  Ni  Ni6  1  0.48  0.58  0.94  1.0
  Ni  Ni7  1  0.58  0.28  0.15  1.0
  Ni  Ni8  1  0.71  0.28  0.78  1.0
  Ni  Ni9  1  0.71  0.28  0.24  1.0
  Ni  Ni10  1  0.76  0.58  0.98  1.0
  Ni  Ni11  1  0.76  0.58  0.34  1.0

Hf Hf Hf Ni Ni Ni Ni Ni Ni Ni Ni Ni
Hf Hf Hf Ni Ni Ni Ni Ni Ni Ni Ni Ni 0 1 o o o 0 8 - o - 1 2 o o o 1 8 - o - 2 5 - o o 2 11 o - o 3 9 - o o 3 10 o o o 3 4 o o o 3 8 - o o 4 7 o o o 4 10 o o o 5 7 o o o 5 11 o o o 6 10 o o o 6 7 o o o 6 8 - o o 6 11 o o o 7 11 o o o 8 9 o o o 9 10 + o o 10 11 o o o 