data_Mg3Al
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.21
_cell_length_b   3.03
_cell_length_c   7.21
_cell_angle_alpha   90.0
_cell_angle_beta   93.37
_cell_angle_gamma   90.0
_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  0.21  0.52  0.5  1.0
  Mg  Mg3  1  0.7  0.0  0.9  1.0
  Mg  Mg4  1  0.52  0.0  0.3  1.0
  Mg  Mg5  1  0.09  0.0  0.3  1.0
  Mg  Mg6  1  0.27  0.0  0.9  1.0
  Mg  Mg7  1  0.58  0.52  0.7  1.0
  Al  Al0  1  0.61  0.52  0.1  1.0
  Al  Al1  1  0.18  0.52  0.1  1.0

data_Mg3Al
_symmetry_space_group_name_H-M   P2/m
_cell_length_a   7.21
_cell_length_b   3.03
_cell_length_c   7.21
_cell_angle_alpha   90.0
_cell_angle_beta   93.37
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   10
_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'
  3  '-x, y, -z'
  4  '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  0.12  0.0  0.2  1.0
  Mg  Mg1  2  0.18  0.5  0.6  1.0
  Mg  Mg2  2  0.3  0.0  0.8  1.0
  Al  Al3  2  0.21  0.5  0.0  1.0

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