data_Mg3Al2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.92
_cell_length_b   5.83
_cell_length_c   9.1
_cell_angle_alpha   59.3
_cell_angle_beta   39.33
_cell_angle_gamma   81.37
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg3Al2
_chemical_formula_sum   'Mg6 Al4'
_cell_volume   204.58
_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  Mg4  1  0.82  0.95  0.16  1.0
  Mg  Mg5  1  0.59  0.98  0.16  1.0
  Mg  Mg6  1  0.43  0.72  0.48  1.0
  Mg  Mg7  1  0.19  0.68  0.48  1.0
  Mg  Mg8  1  0.21  0.47  0.82  1.0
  Mg  Mg9  1  0.6  0.73  0.87  1.0
  Al  Al0  1  0.62  0.8  0.32  1.0
  Al  Al1  1  0.79  0.13  0.32  1.0
  Al  Al2  1  0.02  0.86  0.0  1.0
  Al  Al3  1  0.4  0.07  0.0  1.0

data_Mg3Al2
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.26
_cell_length_b   5.83
_cell_length_c   7.92
_cell_angle_alpha   81.37
_cell_angle_beta   70.58
_cell_angle_gamma   63.18
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg3Al2
_chemical_formula_sum   'Mg6 Al4'
_cell_volume   204.58
_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  Mg0  1  0.02  0.15  0.25  1.0
  Mg  Mg1  1  0.05  0.11  0.01  1.0
  Mg  Mg2  1  0.27  0.61  0.52  1.0
  Mg  Mg3  1  0.28  0.19  0.09  1.0
  Mg  Mg4  1  0.32  0.16  0.33  1.0
  Mg  Mg5  1  0.53  0.29  0.97  1.0
  Al  Al6  1  0.14  0.86  0.98  1.0
  Al  Al7  1  0.2  0.12  0.06  1.0
  Al  Al8  1  0.87  0.45  0.89  1.0
  Al  Al9  1  0.93  0.08  0.6  1.0

Mg Mg Mg Mg Mg Mg Al Al Al Al
Mg Mg Mg Mg Mg Mg Al Al Al Al 0 6 o o o 0 7 o + o 0 8 + o o 1 2 o o o 1 6 o o o 1 3 o o o 1 9 o + o 2 6 o o o 2 3 o o o 2 4 o o o 3 5 - o o 3 9 o + o 4 7 - o + 4 9 o o + 5 9 o + + 6 7 o + o 