data_MgAl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.3
_cell_length_b   3.3
_cell_length_c   9.9
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgAl2
_chemical_formula_sum   'Mg2 Al4'
_cell_volume   107.81
_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  0.65  0.0  0.12  1.0
  Mg  Mg5  1  0.0  0.65  0.78  1.0
  Al  Al0  1  0.65  0.0  0.42  1.0
  Al  Al1  1  0.0  0.65  0.07  1.0
  Al  Al2  1  0.65  0.0  0.82  1.0
  Al  Al3  1  0.0  0.65  0.47  1.0

data_MgAl2
_symmetry_space_group_name_H-M   C2/m
_cell_length_a   4.67
_cell_length_b   4.67
_cell_length_c   9.9
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   12
_chemical_formula_structural   MgAl2
_chemical_formula_sum   'Mg4 Al8'
_cell_volume   215.62
_cell_formula_units_Z   4
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-x, -y, -z'
  3  '-x, y, -z'
  4  'x, -y, z'
  5  'x+1/2, y+1/2, z'
  6  '-x+1/2, -y+1/2, -z'
  7  '-x+1/2, y+1/2, -z'
  8  '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  4  0.18  0.0  0.33  1.0
  Al  Al1  4  0.18  0.0  0.03  1.0
  Al  Al2  4  0.18  0.0  0.62  1.0

Mg Mg Al Al Al Al