data_Hf5Mg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.19
_cell_length_b   3.19
_cell_length_c   15.41
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf5Mg
_chemical_formula_sum   'Hf5 Mg1'
_cell_volume   135.62
_cell_formula_units_Z   1
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  0.59  0.92  0.68  1.0
  Hf  Hf1  1  0.59  0.92  0.71  1.0
  Hf  Hf2  1  0.59  0.92  0.73  1.0
  Hf  Hf3  1  0.0  0.0  0.14  1.0
  Hf  Hf4  1  0.0  0.0  0.27  1.0
  Mg  Mg5  1  0.0  0.0  0.0  1.0

data_Hf5Mg
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.19
_cell_length_b   3.19
_cell_length_c   15.41
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf5Mg
_chemical_formula_sum   'Hf5 Mg1'
_cell_volume   135.62
_cell_formula_units_Z   1
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  0.14  1.0
  Hf  Hf1  1  0.0  0.0  0.27  1.0
  Hf  Hf2  1  0.59  0.92  0.68  1.0
  Hf  Hf3  1  0.59  0.92  0.71  1.0
  Hf  Hf4  1  0.59  0.92  0.73  1.0
  Mg  Mg5  1  0.0  0.0  0.0  1.0

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