data_MgAl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.93
_cell_length_b   2.93
_cell_length_c   14.38
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgAl2
_chemical_formula_sum   'Mg2 Al4'
_cell_volume   107.21
_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  0.47  0.85  0.18  1.0
  Mg  Mg5  1  0.0  0.69  0.2  1.0
  Al  Al0  1  0.0  0.0  0.59  1.0
  Al  Al1  1  0.47  0.85  0.99  1.0
  Al  Al2  1  0.0  0.69  0.39  1.0
  Al  Al3  1  0.0  0.0  0.78  1.0

data_MgAl2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.93
_cell_length_b   2.93
_cell_length_c   14.38
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgAl2
_chemical_formula_sum   'Mg2 Al4'
_cell_volume   107.21
_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  0.0  0.69  0.2  1.0
  Mg  Mg1  1  0.47  0.85  0.18  1.0
  Al  Al2  1  0.0  0.0  0.59  1.0
  Al  Al3  1  0.0  0.0  0.78  1.0
  Al  Al4  1  0.0  0.69  0.39  1.0
  Al  Al5  1  0.47  0.85  0.99  1.0

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