data_MgAl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.16
_cell_length_b   2.98
_cell_length_c   9.87
_cell_angle_alpha   90.0
_cell_angle_beta   100.02
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgAl
_chemical_formula_sum   'Mg4 Al4'
_cell_volume   149.24
_cell_formula_units_Z   4
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  0.86  0.49  0.43  1.0
  Mg  Mg5  1  0.0  0.0  0.29  1.0
  Mg  Mg6  1  0.14  0.49  0.86  1.0
  Mg  Mg7  1  0.44  0.0  0.43  1.0
  Al  Al0  1  0.0  0.0  0.0  1.0
  Al  Al1  1  0.58  0.49  0.29  1.0
  Al  Al2  1  0.72  0.0  0.86  1.0
  Al  Al3  1  0.58  0.49  0.0  1.0

data_MgAl
_symmetry_space_group_name_H-M   Pm
_cell_length_a   5.16
_cell_length_b   2.98
_cell_length_c   9.87
_cell_angle_alpha   90.0
_cell_angle_beta   100.02
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   MgAl
_chemical_formula_sum   'Mg4 Al4'
_cell_volume   149.24
_cell_formula_units_Z   4
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  1  0.0  0.5  0.29  1.0
  Mg  Mg1  1  0.14  0.0  0.86  1.0
  Mg  Mg2  1  0.44  0.5  0.43  1.0
  Mg  Mg3  1  0.86  0.0  0.43  1.0
  Al  Al4  1  0.0  0.5  0.0  1.0
  Al  Al5  1  0.58  0.0  0.0  1.0
  Al  Al6  1  0.58  0.0  0.29  1.0
  Al  Al7  1  0.72  0.5  0.86  1.0

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