data_HfMg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.14
_cell_length_b   3.14
_cell_length_c   13.55
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfMg
_chemical_formula_sum   'Hf3 Mg3'
_cell_volume   133.22
_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  0.0  0.08  1.0
  Hf  Hf1  1  0.57  0.57  0.18  1.0
  Hf  Hf2  1  0.57  0.57  0.8  1.0
  Mg  Mg3  1  0.0  0.0  0.58  1.0
  Mg  Mg4  1  0.0  0.0  0.99  1.0
  Mg  Mg5  1  0.57  0.57  0.24  1.0

data_HfMg
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.43
_cell_length_b   4.43
_cell_length_c   13.55
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   HfMg
_chemical_formula_sum   'Hf6 Mg6'
_cell_volume   266.45
_cell_formula_units_Z   6
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  0.0  0.0  0.08  1.0
  Hf  Hf1  2  0.07  0.5  0.18  1.0
  Hf  Hf2  2  0.07  0.5  0.8  1.0
  Mg  Mg3  2  0.0  0.0  0.58  1.0
  Mg  Mg4  2  0.0  0.0  0.99  1.0
  Mg  Mg5  2  0.07  0.5  0.24  1.0

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