data_MgAl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.54
_cell_length_b   5.54
_cell_length_c   7.56
_cell_angle_alpha   109.05
_cell_angle_beta   109.05
_cell_angle_gamma   31.02
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgAl2
_chemical_formula_sum   'Mg2 Al4'
_cell_volume   112.7
_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  0.53  0.0  0.43  1.0
  Mg  Mg5  1  0.6  0.0  0.68  1.0
  Al  Al0  1  0.3  0.0  0.93  1.0
  Al  Al1  1  0.76  0.0  0.89  1.0
  Al  Al2  1  0.36  0.0  0.22  1.0
  Al  Al3  1  0.82  0.0  0.18  1.0

data_MgAl2
_symmetry_space_group_name_H-M   P-1
_cell_length_a   2.97
_cell_length_b   5.54
_cell_length_c   7.56
_cell_angle_alpha   109.05
_cell_angle_beta   90.0
_cell_angle_gamma   105.51
_symmetry_Int_Tables_number   2
_chemical_formula_structural   MgAl2
_chemical_formula_sum   'Mg2 Al4'
_cell_volume   112.7
_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  2  0.0  0.03  0.12  1.0
  Al  Al1  2  0.0  0.2  0.34  1.0
  Al  Al2  2  0.0  0.26  0.63  1.0

Mg Mg Al Al Al Al