data_Hf2Cd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.04
_cell_length_b   6.04
_cell_length_c   6.04
_cell_angle_alpha   53.15
_cell_angle_beta   53.15
_cell_angle_gamma   53.15
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf2Cd
_chemical_formula_sum   'Hf4 Cd2'
_cell_volume   130.8
_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  0.0  0.0  0.0  1.0
  Hf  Hf3  1  0.89  0.54  0.76  1.0
  Hf  Hf4  1  0.22  0.0  0.76  1.0
  Hf  Hf5  1  0.89  0.46  0.76  1.0
  Cd  Cd0  1  0.0  0.0  0.15  1.0
  Cd  Cd1  1  0.0  0.0  0.37  1.0

data_Hf2Cd
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.4
_cell_length_b   5.4
_cell_length_c   6.04
_cell_angle_alpha   63.43
_cell_angle_beta   63.43
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf2Cd
_chemical_formula_sum   'Hf4 Cd2'
_cell_volume   130.8
_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  Hf0  1  0.0  0.0  0.0  1.0
  Hf  Hf1  1  0.0  0.24  0.98  1.0
  Hf  Hf2  1  0.46  0.24  0.19  1.0
  Hf  Hf3  1  0.54  0.24  0.11  1.0
  Cd  Cd4  1  0.0  0.63  0.37  1.0
  Cd  Cd5  1  0.0  0.85  0.15  1.0

Hf Hf Hf Hf Cd Cd
Hf Hf Hf Hf Cd Cd 0 4 o o o 0 2 o o - 1 3 o o o 4 5 o o o 