data_Hf3Mg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.47
_cell_length_b   3.16
_cell_length_c   7.59
_cell_angle_alpha   90.0
_cell_angle_beta   94.84
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf3Mg
_chemical_formula_sum   'Hf6 Mg2'
_cell_volume   178.54
_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  0.94  0.37  0.01  1.0
  Hf  Hf1  1  0.53  0.37  0.28  1.0
  Hf  Hf2  1  0.97  0.79  0.19  1.0
  Hf  Hf3  1  0.3  0.79  0.29  1.0
  Hf  Hf4  1  0.89  0.79  0.55  1.0
  Hf  Hf5  1  0.86  0.37  0.37  1.0
  Mg  Mg6  1  0.9  0.79  0.97  1.0
  Mg  Mg7  1  0.93  0.37  0.6  1.0

data_Hf3Mg
_symmetry_space_group_name_H-M   P-1
_cell_length_a   3.16
_cell_length_b   7.47
_cell_length_c   7.59
_cell_angle_alpha   94.84
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   Hf3Mg
_chemical_formula_sum   'Hf6 Mg2'
_cell_volume   178.54
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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  2  0.21  0.06  0.41  1.0
  Hf  Hf1  2  0.21  0.38  0.51  1.0
  Hf  Hf2  2  0.21  0.97  0.77  1.0
  Mg  Mg3  2  0.21  0.98  0.18  1.0

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