data_Hf2Cu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.96
_cell_length_b   4.45
_cell_length_c   8.55
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf2Cu
_chemical_formula_sum   'Hf8 Cu4'
_cell_volume   226.86
_cell_formula_units_Z   4
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  Hf4  1  0.22  0.11  0.7  1.0
  Hf  Hf5  1  0.96  0.11  0.83  1.0
  Hf  Hf6  1  0.02  0.34  0.56  1.0
  Hf  Hf7  1  0.76  0.34  0.98  1.0
  Hf  Hf8  1  0.2  0.11  0.57  1.0
  Hf  Hf9  1  0.94  0.11  1.0  1.0
  Hf  Hf10  1  1.0  0.34  0.72  1.0
  Hf  Hf11  1  0.73  0.34  0.85  1.0
  Cu  Cu0  1  0.27  0.11  0.52  1.0
  Cu  Cu1  1  0.71  0.34  0.25  1.0
  Cu  Cu2  1  0.25  0.11  0.31  1.0
  Cu  Cu3  1  0.69  0.34  0.03  1.0

data_Hf2Cu
_symmetry_space_group_name_H-M   P-1
_cell_length_a   4.45
_cell_length_b   5.96
_cell_length_c   8.55
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   Hf2Cu
_chemical_formula_sum   'Hf8 Cu4'
_cell_volume   226.86
_cell_formula_units_Z   4
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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  2  0.39  0.22  0.8  1.0
  Hf  Hf1  2  0.39  0.24  0.93  1.0
  Hf  Hf2  2  0.39  0.96  0.22  1.0
  Hf  Hf3  2  0.39  0.98  0.06  1.0
  Cu  Cu4  2  0.39  0.27  0.53  1.0
  Cu  Cu5  2  0.39  0.29  0.75  1.0

Hf Hf Hf Hf Hf Hf Hf Hf Cu Cu Cu Cu