data_Mg3Al2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   12.36
_cell_length_b   12.36
_cell_length_c   12.36
_cell_angle_alpha   13.93
_cell_angle_beta   13.93
_cell_angle_gamma   13.93
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg3Al2
_chemical_formula_sum   'Mg3 Al2'
_cell_volume   95.28
_cell_formula_units_Z   1
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  0.03  1.0
  Mg  Mg3  1  0.0  0.0  0.0  1.0
  Mg  Mg4  1  0.0  0.0  0.69  1.0
  Al  Al0  1  0.0  0.0  0.38  1.0
  Al  Al1  1  0.0  0.0  0.34  1.0

data_Mg3Al2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.19
_cell_length_b   3.0
_cell_length_c   12.36
_cell_angle_alpha   90.0
_cell_angle_beta   98.05
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Mg3Al2
_chemical_formula_sum   'Mg6 Al4'
_cell_volume   190.56
_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+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  0.0  1.0
  Mg  Mg1  2  0.0  0.0  0.31  1.0
  Mg  Mg2  2  0.0  0.0  0.97  1.0
  Al  Al3  2  0.0  0.0  0.62  1.0
  Al  Al4  2  0.0  0.0  0.66  1.0

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