data_Mg2Al
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.01
_cell_length_b   4.26
_cell_length_c   9.04
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2Al
_chemical_formula_sum   'Mg4 Al2'
_cell_volume   115.96
_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  0.0  0.0  0.0  1.0
  Mg  Mg3  1  0.0  0.0  0.02  1.0
  Mg  Mg4  1  0.51  0.13  0.52  1.0
  Mg  Mg5  1  0.0  0.0  0.01  1.0
  Al  Al0  1  0.51  0.13  0.51  1.0
  Al  Al1  1  0.51  0.13  0.53  1.0

data_Mg2Al
_symmetry_space_group_name_H-M   Pm
_cell_length_a   4.26
_cell_length_b   3.01
_cell_length_c   9.04
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   Mg2Al
_chemical_formula_sum   'Mg4 Al2'
_cell_volume   115.96
_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  1  0.0  0.5  0.0  1.0
  Mg  Mg1  1  0.0  0.5  0.01  1.0
  Mg  Mg2  1  0.0  0.5  0.02  1.0
  Mg  Mg3  1  0.13  0.0  0.52  1.0
  Al  Al4  1  0.13  0.0  0.51  1.0
  Al  Al5  1  0.13  0.0  0.53  1.0

Mg Mg Mg Mg Al Al