data_Hf2MgCd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.14
_cell_length_b   6.14
_cell_length_c   6.14
_cell_angle_alpha   149.18
_cell_angle_beta   132.59
_cell_angle_gamma   57.62
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf2MgCd
_chemical_formula_sum   'Hf2 Mg1 Cd1'
_cell_volume   86.72
_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  0.63  0.0  0.81  1.0
  Hf  Hf2  1  0.0  0.47  0.57  1.0
  Mg  Mg3  1  0.0  0.0  0.0  1.0
  Cd  Cd0  1  0.0  0.0  0.38  1.0

data_Hf2MgCd
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.26
_cell_length_b   4.94
_cell_length_c   6.14
_cell_angle_alpha   113.7
_cell_angle_beta   105.41
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf2MgCd
_chemical_formula_sum   'Hf2 Mg1 Cd1'
_cell_volume   86.72
_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  0.43  0.9  0.9  1.0
  Hf  Hf1  1  0.82  0.19  0.82  1.0
  Mg  Mg2  1  0.0  0.0  0.0  1.0
  Cd  Cd3  1  0.62  0.62  0.62  1.0

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