data_Hf2Cd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.13
_cell_length_b   3.13
_cell_length_c   15.57
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf2Cd
_chemical_formula_sum   'Hf4 Cd2'
_cell_volume   132.34
_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  1.0  0.81  0.79  1.0
  Hf  Hf3  1  0.0  0.0  0.0  1.0
  Hf  Hf4  1  0.0  0.0  0.27  1.0
  Hf  Hf5  1  0.0  0.0  0.3  1.0
  Cd  Cd0  1  1.0  0.81  0.94  1.0
  Cd  Cd1  1  1.0  0.81  0.63  1.0

data_Hf2Cd
_symmetry_space_group_name_H-M   Cm
_cell_length_a   3.13
_cell_length_b   5.43
_cell_length_c   15.57
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Hf2Cd
_chemical_formula_sum   'Hf8 Cd4'
_cell_volume   264.67
_cell_formula_units_Z   4
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  0.0  0.0  1.0
  Hf  Hf1  2  0.0  0.0  0.27  1.0
  Hf  Hf2  2  0.0  0.0  0.3  1.0
  Hf  Hf3  2  0.31  0.5  0.79  1.0
  Cd  Cd4  2  0.31  0.5  0.63  1.0
  Cd  Cd5  2  0.31  0.5  0.94  1.0

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