data_Hf5Cd3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.31
_cell_length_b   4.47
_cell_length_c   6.78
_cell_angle_alpha   90.0
_cell_angle_beta   114.13
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf5Cd3
_chemical_formula_sum   'Hf5 Cd3'
_cell_volume   174.32
_cell_formula_units_Z   1
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  Hf3  1  0.76  0.23  0.62  1.0
  Hf  Hf4  1  0.78  0.23  0.57  1.0
  Hf  Hf5  1  0.15  0.0  0.0  1.0
  Hf  Hf6  1  0.13  0.0  0.04  1.0
  Hf  Hf7  1  0.41  0.0  0.15  1.0
  Cd  Cd0  1  0.86  0.23  0.62  1.0
  Cd  Cd1  1  0.68  0.23  0.57  1.0
  Cd  Cd2  1  0.0  0.0  0.0  1.0

data_Hf5Cd3
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.47
_cell_length_b   6.31
_cell_length_c   6.78
_cell_angle_alpha   114.13
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf5Cd3
_chemical_formula_sum   'Hf5 Cd3'
_cell_volume   174.32
_cell_formula_units_Z   1
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  0.59  0.85  1.0
  Hf  Hf1  1  0.0  0.85  0.0  1.0
  Hf  Hf2  1  0.0  0.87  0.96  1.0
  Hf  Hf3  1  0.77  0.22  0.43  1.0
  Hf  Hf4  1  0.77  0.24  0.38  1.0
  Cd  Cd5  1  0.0  0.0  0.0  1.0
  Cd  Cd6  1  0.77  0.14  0.38  1.0
  Cd  Cd7  1  0.77  0.32  0.43  1.0

Hf Hf Hf Hf Hf Cd Cd Cd
Hf Hf Hf Hf Hf Cd Cd Cd 0 6 o o o 0 1 o o o 1 5 o o o 2 3 o o o 2 4 o o o 3 4 o o o 3 7 o o o 