data_Hf2ZrCd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.96
_cell_length_b   5.96
_cell_length_c   3.06
_cell_angle_alpha   101.87
_cell_angle_beta   101.87
_cell_angle_gamma   117.97
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf2ZrCd
_chemical_formula_sum   'Hf2 Zr1 Cd1'
_cell_volume   87.84
_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  0.92  0.45  0.4  1.0
  Hf  Hf2  1  0.92  0.55  0.4  1.0
  Zr  Zr3  1  0.0  0.0  0.0  1.0
  Cd  Cd0  1  0.07  0.0  0.0  1.0

data_Hf2ZrCd
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.06
_cell_length_b   5.66
_cell_length_c   5.96
_cell_angle_alpha   116.59
_cell_angle_beta   101.87
_cell_angle_gamma   96.18
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf2ZrCd
_chemical_formula_sum   'Hf2 Zr1 Cd1'
_cell_volume   87.84
_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  0.85  0.45  0.37  1.0
  Hf  Hf1  1  0.95  0.55  0.48  1.0
  Zr  Zr2  1  0.0  0.0  0.0  1.0
  Cd  Cd3  1  -0.0  0.0  0.07  1.0

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