data_Mg2Al
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.93
_cell_length_b   5.61
_cell_length_c   7.37
_cell_angle_alpha   78.02
_cell_angle_beta   82.39
_cell_angle_gamma   79.98
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2Al
_chemical_formula_sum   'Mg4 Al2'
_cell_volume   115.84
_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  0.46  0.07  0.59  1.0
  Mg  Mg3  1  0.44  0.45  0.98  1.0
  Mg  Mg4  1  0.44  0.45  0.2  1.0
  Mg  Mg5  1  0.42  0.83  0.59  1.0
  Al  Al0  1  0.39  0.21  0.98  1.0
  Al  Al1  1  0.49  0.69  0.2  1.0

data_Mg2Al
_symmetry_space_group_name_H-M   P-1
_cell_length_a   2.93
_cell_length_b   5.61
_cell_length_c   7.37
_cell_angle_alpha   78.02
_cell_angle_beta   82.39
_cell_angle_gamma   79.98
_symmetry_Int_Tables_number   2
_chemical_formula_structural   Mg2Al
_chemical_formula_sum   'Mg4 Al2'
_cell_volume   115.84
_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  0.0  0.0  0.11  1.0
  Mg  Mg1  2  0.02  0.62  0.5  1.0
  Al  Al2  2  0.05  0.24  0.11  1.0

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