data_HfZr2Cd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.55
_cell_length_b   5.55
_cell_length_c   5.41
_cell_angle_alpha   102.22
_cell_angle_beta   102.22
_cell_angle_gamma   33.37
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfZr2Cd
_chemical_formula_sum   'Hf1 Zr2 Cd1'
_cell_volume   89.52
_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  Hf1  1  0.69  0.0  0.95  1.0
  Zr  Zr2  1  0.42  0.0  0.27  1.0
  Zr  Zr3  1  0.76  0.0  0.33  1.0
  Cd  Cd0  1  0.73  0.0  0.65  1.0

data_HfZr2Cd
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.19
_cell_length_b   5.41
_cell_length_c   5.55
_cell_angle_alpha   102.22
_cell_angle_beta   106.68
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfZr2Cd
_chemical_formula_sum   'Hf1 Zr2 Cd1'
_cell_volume   89.52
_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  0.95  0.69  1.0
  Zr  Zr1  1  0.0  0.27  0.42  1.0
  Zr  Zr2  1  0.0  0.33  0.76  1.0
  Cd  Cd3  1  0.0  0.65  0.73  1.0

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