data_Mg6Al
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.48
_cell_length_b   7.48
_cell_length_c   7.48
_cell_angle_alpha   37.86
_cell_angle_beta   37.86
_cell_angle_gamma   37.86
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg6Al
_chemical_formula_sum   'Mg6 Al1'
_cell_volume   141.24
_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  Mg1  1  0.0  0.0  0.85  1.0
  Mg  Mg2  1  0.0  0.0  0.91  1.0
  Mg  Mg3  1  0.0  0.0  0.97  1.0
  Mg  Mg4  1  0.0  0.0  0.82  1.0
  Mg  Mg5  1  0.0  0.0  0.88  1.0
  Mg  Mg6  1  0.0  0.0  0.94  1.0
  Al  Al0  1  0.0  0.0  0.0  1.0

data_Mg6Al
_symmetry_space_group_name_H-M   Cm
_cell_length_a   8.4
_cell_length_b   4.85
_cell_length_c   7.48
_cell_angle_alpha   90.0
_cell_angle_beta   112.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Mg6Al
_chemical_formula_sum   'Mg12 Al2'
_cell_volume   282.48
_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  0.03  1.0
  Mg  Mg1  2  0.0  0.0  0.06  1.0
  Mg  Mg2  2  0.0  0.0  0.09  1.0
  Mg  Mg3  2  0.0  0.0  0.12  1.0
  Mg  Mg4  2  0.0  0.0  0.15  1.0
  Mg  Mg5  2  0.0  0.0  0.18  1.0
  Al  Al6  2  0.0  0.0  0.0  1.0

Mg Mg Mg Mg Mg Mg Al