data_Hf3Mg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.22
_cell_length_b   15.33
_cell_length_c   5.49
_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   'Hf18 Mg6'
_cell_volume   523.67
_cell_formula_units_Z   6
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  0.66  0.56  0.84  1.0
  Hf  Hf1  1  0.66  0.77  0.84  1.0
  Hf  Hf2  1  0.68  0.67  0.43  1.0
  Hf  Hf3  1  0.66  0.0  0.06  1.0
  Hf  Hf4  1  0.67  0.23  0.65  1.0
  Hf  Hf5  1  0.67  0.1  0.65  1.0
  Hf  Hf6  1  0.11  0.0  0.82  1.0
  Hf  Hf7  1  0.11  0.23  0.89  1.0
  Hf  Hf8  1  0.11  0.1  0.89  1.0
  Hf  Hf9  1  0.56  0.56  0.84  1.0
  Hf  Hf10  1  0.56  0.77  0.84  1.0
  Hf  Hf11  1  0.55  0.67  0.43  1.0
  Hf  Hf12  1  0.56  0.0  0.06  1.0
  Hf  Hf13  1  0.55  0.23  0.65  1.0
  Hf  Hf14  1  0.55  0.1  0.65  1.0
  Hf  Hf15  1  0.0  0.67  0.67  1.0
  Hf  Hf16  1  0.0  0.57  0.6  1.0
  Hf  Hf17  1  0.0  0.77  0.6  1.0
  Mg  Mg18  1  0.11  0.67  0.7  1.0
  Mg  Mg19  1  0.11  0.54  0.59  1.0
  Mg  Mg20  1  0.11  0.79  0.59  1.0
  Mg  Mg21  1  0.0  0.0  0.8  1.0
  Mg  Mg22  1  0.0  0.21  0.9  1.0
  Mg  Mg23  1  0.0  0.12  0.9  1.0

data_Hf3Mg
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.49
_cell_length_b   6.22
_cell_length_c   15.33
_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   'Hf18 Mg6'
_cell_volume   523.67
_cell_formula_units_Z   6
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  0.0  1.0
  Hf  Hf1  1  0.06  0.66  0.0  1.0
  Hf  Hf2  1  0.43  0.55  0.67  1.0
  Hf  Hf3  1  0.43  0.68  0.67  1.0
  Hf  Hf4  1  0.6  0.0  0.57  1.0
  Hf  Hf5  1  0.6  0.0  0.77  1.0
  Hf  Hf6  1  0.65  0.55  0.1  1.0
  Hf  Hf7  1  0.65  0.55  0.23  1.0
  Hf  Hf8  1  0.65  0.67  0.1  1.0
  Hf  Hf9  1  0.65  0.67  0.23  1.0
  Hf  Hf10  1  0.67  0.0  0.67  1.0
  Hf  Hf11  1  0.82  0.11  0.0  1.0
  Hf  Hf12  1  0.84  0.56  0.56  1.0
  Hf  Hf13  1  0.84  0.56  0.77  1.0
  Hf  Hf14  1  0.84  0.66  0.56  1.0
  Hf  Hf15  1  0.84  0.66  0.77  1.0
  Hf  Hf16  1  0.89  0.11  0.1  1.0
  Hf  Hf17  1  0.89  0.11  0.23  1.0
  Mg  Mg18  1  0.59  0.11  0.54  1.0
  Mg  Mg19  1  0.59  0.11  0.79  1.0
  Mg  Mg20  1  0.7  0.11  0.67  1.0
  Mg  Mg21  1  0.8  0.0  0.0  1.0
  Mg  Mg22  1  0.9  0.0  0.12  1.0
  Mg  Mg23  1  0.9  0.0  0.21  1.0

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