data_Hf2Mg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.99
_cell_length_b   5.31
_cell_length_c   8.34
_cell_angle_alpha   90.0
_cell_angle_beta   94.97
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf2Mg
_chemical_formula_sum   'Hf4 Mg2'
_cell_volume   131.84
_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  0.96  0.66  0.36  1.0
  Hf  Hf1  1  0.0  0.0  0.0  1.0
  Hf  Hf2  1  0.31  0.66  0.95  1.0
  Hf  Hf3  1  0.64  0.66  0.15  1.0
  Mg  Mg4  1  0.62  0.0  0.51  1.0
  Mg  Mg5  1  0.64  0.0  0.8  1.0

data_Hf2Mg
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.99
_cell_length_b   5.31
_cell_length_c   8.34
_cell_angle_alpha   90.0
_cell_angle_beta   94.97
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf2Mg
_chemical_formula_sum   'Hf4 Mg2'
_cell_volume   131.84
_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  0.31  0.66  0.95  1.0
  Hf  Hf2  1  0.64  0.66  0.15  1.0
  Hf  Hf3  1  0.96  0.66  0.36  1.0
  Mg  Mg4  1  0.62  0.0  0.51  1.0
  Mg  Mg5  1  0.64  0.0  0.8  1.0

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