data_Hf2Mg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.49
_cell_length_b   3.11
_cell_length_c   7.74
_cell_angle_alpha   90.0
_cell_angle_beta   90.78
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf2Mg
_chemical_formula_sum   'Hf4 Mg2'
_cell_volume   132.03
_cell_formula_units_Z   2
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  0.57  0.55  0.22  1.0
  Hf  Hf1  1  0.0  0.0  0.0  1.0
  Hf  Hf2  1  0.81  0.55  0.52  1.0
  Hf  Hf3  1  0.75  0.55  0.0  1.0
  Mg  Mg4  1  0.78  0.0  0.13  1.0
  Mg  Mg5  1  0.61  0.0  0.61  1.0

data_Hf2Mg
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.11
_cell_length_b   5.49
_cell_length_c   7.74
_cell_angle_alpha   90.78
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf2Mg
_chemical_formula_sum   'Hf4 Mg2'
_cell_volume   132.03
_cell_formula_units_Z   2
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  0.0  0.0  1.0
  Hf  Hf1  1  0.45  0.19  0.48  1.0
  Hf  Hf2  1  0.45  0.25  0.0  1.0
  Hf  Hf3  1  0.45  0.43  0.78  1.0
  Mg  Mg4  1  0.0  0.22  0.87  1.0
  Mg  Mg5  1  0.0  0.39  0.39  1.0

Hf Hf Hf Hf Mg Mg
Hf Hf Hf Hf Mg Mg 0 4 o o o 0 4 o + o 0 3 o o o 1 4 - o o 1 3 - - o 2 5 o o o 2 5 o + o 3 4 o o o 3 4 o + o 