data_MgAl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.33
_cell_length_b   8.15
_cell_length_c   5.72
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgAl
_chemical_formula_sum   'Mg12 Al12'
_cell_volume   481.66
_cell_formula_units_Z   12
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  Mg12  1  0.64  0.78  0.43  1.0
  Mg  Mg13  1  0.69  0.37  0.29  1.0
  Mg  Mg14  1  0.69  0.86  0.43  1.0
  Mg  Mg15  1  0.64  0.3  0.29  1.0
  Mg  Mg16  1  0.03  0.94  0.43  1.0
  Mg  Mg17  1  0.3  0.22  0.29  1.0
  Mg  Mg18  1  0.3  0.86  0.43  1.0
  Mg  Mg19  1  0.03  0.3  0.29  1.0
  Mg  Mg20  1  0.77  0.12  0.0  1.0
  Mg  Mg21  1  0.56  0.04  0.86  1.0
  Mg  Mg22  1  0.56  0.04  0.0  1.0
  Mg  Mg23  1  0.77  0.12  0.86  1.0
  Al  Al0  1  0.12  0.68  0.43  1.0
  Al  Al1  1  0.21  0.48  0.29  1.0
  Al  Al2  1  0.21  0.75  0.43  1.0
  Al  Al3  1  0.12  0.4  0.29  1.0
  Al  Al4  1  0.73  0.39  0.43  1.0
  Al  Al5  1  0.59  0.76  0.29  1.0
  Al  Al6  1  0.59  0.32  0.43  1.0
  Al  Al7  1  0.73  0.84  0.29  1.0
  Al  Al8  1  0.65  0.12  0.0  1.0
  Al  Al9  1  0.68  0.04  0.86  1.0
  Al  Al10  1  0.68  0.04  0.0  1.0
  Al  Al11  1  0.65  0.12  0.86  1.0

data_MgAl
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.72
_cell_length_b   8.15
_cell_length_c   10.33
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgAl
_chemical_formula_sum   'Mg12 Al12'
_cell_volume   481.66
_cell_formula_units_Z   12
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  Mg0  1  0.0  0.96  0.44  1.0
  Mg  Mg1  1  0.0  0.88  0.23  1.0
  Mg  Mg2  1  0.14  0.88  0.23  1.0
  Mg  Mg3  1  0.14  0.96  0.44  1.0
  Mg  Mg4  1  0.57  0.06  0.97  1.0
  Mg  Mg5  1  0.57  0.14  0.7  1.0
  Mg  Mg6  1  0.57  0.14  0.31  1.0
  Mg  Mg7  1  0.57  0.22  0.36  1.0
  Mg  Mg8  1  0.71  0.63  0.31  1.0
  Mg  Mg9  1  0.71  0.7  0.36  1.0
  Mg  Mg10  1  0.71  0.7  0.97  1.0
  Mg  Mg11  1  0.71  0.78  0.7  1.0
  Al  Al12  1  0.0  0.88  0.35  1.0
  Al  Al13  1  0.0  0.96  0.32  1.0
  Al  Al14  1  0.14  0.88  0.35  1.0
  Al  Al15  1  0.14  0.96  0.32  1.0
  Al  Al16  1  0.57  0.25  0.79  1.0
  Al  Al17  1  0.57  0.32  0.88  1.0
  Al  Al18  1  0.57  0.61  0.27  1.0
  Al  Al19  1  0.57  0.68  0.41  1.0
  Al  Al20  1  0.71  0.16  0.27  1.0
  Al  Al21  1  0.71  0.24  0.41  1.0
  Al  Al22  1  0.71  0.52  0.79  1.0
  Al  Al23  1  0.71  0.6  0.88  1.0

Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Al Al Al Al Al Al Al Al Al Al Al Al