data_Hf3Mg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.44
_cell_length_b   10.22
_cell_length_c   6.36
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf3Mg
_chemical_formula_sum   'Hf12 Mg4'
_cell_volume   353.6
_cell_formula_units_Z   4
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  0.06  0.56  0.47  1.0
  Hf  Hf1  1  0.34  0.01  0.4  1.0
  Hf  Hf2  1  0.34  0.1  0.4  1.0
  Hf  Hf3  1  0.38  0.12  0.58  1.0
  Hf  Hf4  1  0.38  0.21  0.58  1.0
  Hf  Hf5  1  0.1  0.67  0.29  1.0
  Hf  Hf6  1  0.34  0.56  0.06  1.0
  Hf  Hf7  1  0.06  0.01  0.78  1.0
  Hf  Hf8  1  0.06  0.1  0.78  1.0
  Hf  Hf9  1  0.1  0.12  0.96  1.0
  Hf  Hf10  1  0.1  0.21  0.96  1.0
  Hf  Hf11  1  0.38  0.67  0.88  1.0
  Mg  Mg12  1  0.47  0.67  0.0  1.0
  Mg  Mg13  1  0.25  0.56  0.83  1.0
  Mg  Mg14  1  0.19  0.67  0.53  1.0
  Mg  Mg15  1  0.97  0.56  0.35  1.0

data_Hf3Mg
_symmetry_space_group_name_H-M   P-1
_cell_length_a   5.44
_cell_length_b   6.36
_cell_length_c   10.22
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   Hf3Mg
_chemical_formula_sum   'Hf12 Mg4'
_cell_volume   353.6
_cell_formula_units_Z   4
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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  2  0.34  0.79  0.94  1.0
  Hf  Hf1  2  0.34  0.1  0.4  1.0
  Hf  Hf2  2  0.34  0.1  0.49  1.0
  Hf  Hf3  2  0.38  0.28  0.51  1.0
  Hf  Hf4  2  0.38  0.28  0.6  1.0
  Hf  Hf5  2  0.38  0.62  0.06  1.0
  Mg  Mg6  2  0.25  0.67  0.94  1.0
  Mg  Mg7  2  0.47  0.85  0.06  1.0

Hf Hf Hf Hf Hf Hf Hf Hf Hf Hf Hf Hf Mg Mg Mg Mg