data_Hf2Cu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.09
_cell_length_b   6.09
_cell_length_c   6.27
_cell_angle_alpha   104.7
_cell_angle_beta   104.7
_cell_angle_gamma   30.36
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf2Cu
_chemical_formula_sum   'Hf4 Cu2'
_cell_volume   113.31
_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  0.27  0.0  0.47  1.0
  Hf  Hf3  1  0.83  0.0  0.58  1.0
  Hf  Hf4  1  0.12  0.0  0.21  1.0
  Hf  Hf5  1  0.98  0.0  0.85  1.0
  Cu  Cu0  1  0.42  0.0  0.72  1.0
  Cu  Cu1  1  0.68  0.0  0.33  1.0

data_Hf2Cu
_symmetry_space_group_name_H-M   P-1
_cell_length_a   3.19
_cell_length_b   6.09
_cell_length_c   6.27
_cell_angle_alpha   104.7
_cell_angle_beta   90.0
_cell_angle_gamma   105.18
_symmetry_Int_Tables_number   2
_chemical_formula_structural   Hf2Cu
_chemical_formula_sum   'Hf4 Cu2'
_cell_volume   113.31
_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  2  0.0  0.28  0.05  1.0
  Hf  Hf1  2  0.0  0.43  0.32  1.0
  Cu  Cu2  2  0.0  0.13  0.8  1.0

Hf Hf Hf Hf Cu Cu
Hf Hf Hf Hf Cu Cu 0 2 o o o 0 4 o o o 1 5 o o o 1 3 o o o 