data_MgAl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.09
_cell_length_b   5.09
_cell_length_c   4.8
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   60.0
_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  0.41  0.15  0.2  1.0
  Mg  Mg5  1  0.41  0.85  0.6  1.0
  Al  Al0  1  0.47  0.15  0.2  1.0
  Al  Al1  1  0.94  0.7  0.2  1.0
  Al  Al2  1  0.47  0.85  0.6  1.0
  Al  Al3  1  0.94  0.3  0.6  1.0

data_MgAl2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.8
_cell_length_b   5.09
_cell_length_c   5.09
_cell_angle_alpha   120.0
_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  Mg0  1  0.4  0.41  0.15  1.0
  Mg  Mg1  1  0.8  0.41  0.85  1.0
  Al  Al2  1  0.4  0.47  0.15  1.0
  Al  Al3  1  0.4  0.94  0.7  1.0
  Al  Al4  1  0.8  0.47  0.85  1.0
  Al  Al5  1  0.8  0.94  0.3  1.0

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