data_HfCd3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.5
_cell_length_b   3.09
_cell_length_c   7.58
_cell_angle_alpha   90.0
_cell_angle_beta   92.7
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfCd3
_chemical_formula_sum   'Hf2 Cd6'
_cell_volume   175.2
_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  Hf6  1  0.28  0.77  0.14  1.0
  Hf  Hf7  1  0.86  0.32  0.43  1.0
  Cd  Cd0  1  0.95  0.32  0.91  1.0
  Cd  Cd1  1  0.37  0.32  0.18  1.0
  Cd  Cd2  1  0.45  0.77  0.02  1.0
  Cd  Cd3  1  0.2  0.77  0.66  1.0
  Cd  Cd4  1  0.77  0.77  0.39  1.0
  Cd  Cd5  1  0.69  0.32  0.55  1.0

data_HfCd3
_symmetry_space_group_name_H-M   P-1
_cell_length_a   3.09
_cell_length_b   7.5
_cell_length_c   7.58
_cell_angle_alpha   92.7
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   HfCd3
_chemical_formula_sum   'Hf2 Cd6'
_cell_volume   175.2
_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  0.23  0.71  0.36  1.0
  Cd  Cd1  2  0.23  0.2  0.61  1.0
  Cd  Cd2  2  0.23  0.63  0.87  1.0
  Cd  Cd3  2  0.23  0.88  0.24  1.0

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