data_HfAl2Cd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.5
_cell_length_b   5.5
_cell_length_c   4.84
_cell_angle_alpha   107.83
_cell_angle_beta   107.83
_cell_angle_gamma   33.71
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfAl2Cd
_chemical_formula_sum   'Hf1 Al2 Cd1'
_cell_volume   76.8
_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  0.47  0.0  0.87  1.0
  Al  Al0  1  0.37  0.0  0.21  1.0
  Al  Al1  1  0.65  0.0  0.28  1.0
  Cd  Cd2  1  0.48  0.0  0.51  1.0

data_HfAl2Cd
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.19
_cell_length_b   4.84
_cell_length_c   5.5
_cell_angle_alpha   107.83
_cell_angle_beta   106.86
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfAl2Cd
_chemical_formula_sum   'Hf1 Al2 Cd1'
_cell_volume   76.8
_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  0.87  0.47  1.0
  Al  Al1  1  0.0  0.21  0.37  1.0
  Al  Al2  1  0.0  0.28  0.65  1.0
  Cd  Cd3  1  0.0  0.51  0.48  1.0

Hf Al Al Cd
Hf Al Al Cd 0 1 o o + 0 3 o o o 0 2 o o + 1 2 o o o 1 3 o o o 2 3 o o o 