data_Hf2Mg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.28
_cell_length_b   7.28
_cell_length_c   4.37
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf2Mg
_chemical_formula_sum   'Hf6 Mg3'
_cell_volume   200.42
_cell_formula_units_Z   3
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  0.12  0.52  0.19  1.0
  Hf  Hf1  1  0.9  0.63  0.0  1.0
  Hf  Hf2  1  0.76  0.0  0.19  1.0
  Hf  Hf3  1  0.76  0.78  0.19  1.0
  Hf  Hf4  1  0.2  0.0  0.0  1.0
  Hf  Hf5  1  0.54  0.67  0.0  1.0
  Mg  Mg6  1  0.0  0.0  0.0  1.0
  Mg  Mg7  1  0.0  0.2  0.19  1.0
  Mg  Mg8  1  0.64  0.1  0.19  1.0

data_Hf2Mg
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.37
_cell_length_b   7.28
_cell_length_c   7.28
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf2Mg
_chemical_formula_sum   'Hf6 Mg3'
_cell_volume   200.42
_cell_formula_units_Z   3
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  0.2  0.0  1.0
  Hf  Hf1  1  0.0  0.54  0.67  1.0
  Hf  Hf2  1  0.0  0.9  0.63  1.0
  Hf  Hf3  1  0.19  0.12  0.52  1.0
  Hf  Hf4  1  0.19  0.76  0.78  1.0
  Hf  Hf5  1  0.19  0.76  0.0  1.0
  Mg  Mg6  1  0.0  0.0  0.0  1.0
  Mg  Mg7  1  0.19  0.0  0.2  1.0
  Mg  Mg8  1  0.19  0.64  0.1  1.0

Hf Hf Hf Hf Hf Hf Mg Mg Mg
Hf Hf Hf Hf Hf Hf Mg Mg Mg 0 1 - o o 0 7 o o o 1 6 + + o 1 3 o o o 1 4 + + o 2 8 o o o 2 3 o - o 2 7 + o o 3 5 o o o 3 6 + + o 4 6 o o o 6 7 o o o 