data_Hf3Cu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.0
_cell_length_b   5.89
_cell_length_c   5.33
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf3Cu
_chemical_formula_sum   'Hf6 Cu2'
_cell_volume   157.13
_cell_formula_units_Z   2
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  Hf2  1  0.5  0.0  0.35  1.0
  Hf  Hf3  1  0.0  0.48  0.58  1.0
  Hf  Hf4  1  0.5  0.46  0.75  1.0
  Hf  Hf5  1  0.0  0.95  0.98  1.0
  Hf  Hf6  1  0.0  0.41  0.58  1.0
  Hf  Hf7  1  0.5  0.43  0.75  1.0
  Cu  Cu0  1  0.0  0.0  0.84  1.0
  Cu  Cu1  1  0.5  0.95  0.49  1.0

data_Hf3Cu
_symmetry_space_group_name_H-M   Pm
_cell_length_a   5.33
_cell_length_b   5.0
_cell_length_c   5.89
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   Hf3Cu
_chemical_formula_sum   'Hf6 Cu2'
_cell_volume   157.13
_cell_formula_units_Z   2
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  1  0.02  0.0  0.05  1.0
  Hf  Hf1  1  0.25  0.5  0.54  1.0
  Hf  Hf2  1  0.25  0.5  0.57  1.0
  Hf  Hf3  1  0.42  0.0  0.52  1.0
  Hf  Hf4  1  0.42  0.0  0.59  1.0
  Hf  Hf5  1  0.65  0.5  0.0  1.0
  Cu  Cu6  1  0.16  0.0  0.0  1.0
  Cu  Cu7  1  0.51  0.5  0.05  1.0

Hf Hf Hf Hf Hf Hf Cu Cu
Hf Hf Hf Hf Hf Hf Cu Cu 0 7 o - o 1 4 o o o 2 5 o o o 3 6 o + o 