data_Hf5Mg3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.03
_cell_length_b   6.22
_cell_length_c   5.67
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf5Mg3
_chemical_formula_sum   'Hf5 Mg3'
_cell_volume   177.37
_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  0.58  0.04  1.0
  Hf  Hf1  1  0.0  0.11  0.72  1.0
  Hf  Hf2  1  0.0  0.64  0.04  1.0
  Hf  Hf3  1  0.52  0.11  0.86  1.0
  Hf  Hf4  1  0.52  0.0  0.98  1.0
  Mg  Mg5  1  0.0  0.0  0.86  1.0
  Mg  Mg6  1  0.52  0.57  0.81  1.0
  Mg  Mg7  1  0.52  0.65  0.81  1.0

data_Hf5Mg3
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.03
_cell_length_b   5.67
_cell_length_c   6.22
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf5Mg3
_chemical_formula_sum   'Hf5 Mg3'
_cell_volume   177.37
_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  0.28  0.89  1.0
  Hf  Hf1  1  0.0  0.96  0.36  1.0
  Hf  Hf2  1  0.0  0.96  0.42  1.0
  Hf  Hf3  1  0.48  0.02  0.0  1.0
  Hf  Hf4  1  0.48  0.14  0.89  1.0
  Mg  Mg5  1  0.0  0.14  0.0  1.0
  Mg  Mg6  1  0.48  0.19  0.35  1.0
  Mg  Mg7  1  0.48  0.19  0.43  1.0

Hf Hf Hf Hf Hf Mg Mg Mg
Hf Hf Hf Hf Hf Mg Mg Mg 0 2 o o o 1 5 o o o 3 4 o o o 6 7 o o o 