data_Mg3Al
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.03
_cell_length_b   3.03
_cell_length_c   19.79
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg3Al
_chemical_formula_sum   'Mg6 Al2'
_cell_volume   157.36
_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
  Mg  Mg2  1  0.52  0.87  0.71  1.0
  Mg  Mg3  1  0.52  0.87  0.66  1.0
  Mg  Mg4  1  0.52  0.87  0.61  1.0
  Mg  Mg5  1  0.0  0.75  0.18  1.0
  Mg  Mg6  1  0.0  0.75  0.13  1.0
  Mg  Mg7  1  0.0  0.75  0.08  1.0
  Al  Al0  1  0.52  0.87  0.55  1.0
  Al  Al1  1  0.0  0.75  0.24  1.0

data_Mg3Al
_symmetry_space_group_name_H-M   P-1
_cell_length_a   3.03
_cell_length_b   3.03
_cell_length_c   19.79
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   Mg3Al
_chemical_formula_sum   'Mg6 Al2'
_cell_volume   157.36
_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
  Mg  Mg0  2  0.26  0.56  0.21  1.0
  Mg  Mg1  2  0.26  0.56  0.26  1.0
  Mg  Mg2  2  0.26  0.56  0.32  1.0
  Al  Al3  2  0.26  0.56  0.16  1.0

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