data_NaHf2Cd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.5
_cell_length_b   5.5
_cell_length_c   5.5
_cell_angle_alpha   132.16
_cell_angle_beta   132.16
_cell_angle_gamma   69.98
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaHf2Cd
_chemical_formula_sum   'Na1 Hf2 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
  Na  Na3  1  0.0  0.0  0.0  1.0
  Hf  Hf1  1  0.0  0.0  0.5  1.0
  Hf  Hf2  1  0.0  0.23  0.25  1.0
  Cd  Cd0  1  0.23  0.0  0.25  1.0

data_NaHf2Cd
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.46
_cell_length_b   4.46
_cell_length_c   5.5
_cell_angle_alpha   113.92
_cell_angle_beta   113.92
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaHf2Cd
_chemical_formula_sum   'Na1 Hf2 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
  Na  Na0  1  0.0  0.0  0.0  1.0
  Hf  Hf1  1  0.5  0.0  0.5  1.0
  Hf  Hf2  1  0.98  0.23  0.98  1.0
  Cd  Cd3  1  0.75  0.0  0.98  1.0

Na Hf Hf Cd
Na Hf Hf Cd 0 2 o o o 0 3 o o o 0 1 o o o 0 1 o o - 1 2 o o o 1 3 o o o 