data_Mg5Al3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.92
_cell_length_b   9.53
_cell_length_c   5.59
_cell_angle_alpha   90.0
_cell_angle_beta   100.02
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg5Al3
_chemical_formula_sum   'Mg5 Al3'
_cell_volume   153.09
_cell_formula_units_Z   1
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  Mg3  1  0.97  0.15  0.75  1.0
  Mg  Mg4  1  0.0  0.0  0.13  1.0
  Mg  Mg5  1  0.97  0.38  0.75  1.0
  Mg  Mg6  1  0.0  0.77  0.13  1.0
  Mg  Mg7  1  0.95  0.0  0.38  1.0
  Al  Al0  1  0.0  0.38  0.0  1.0
  Al  Al1  1  0.95  0.77  0.38  1.0
  Al  Al2  1  0.0  0.15  0.0  1.0

data_Mg5Al3
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.92
_cell_length_b   5.59
_cell_length_c   9.53
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   100.02
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg5Al3
_chemical_formula_sum   'Mg5 Al3'
_cell_volume   153.09
_cell_formula_units_Z   1
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  0.87  0.0  1.0
  Mg  Mg1  1  0.0  0.87  0.23  1.0
  Mg  Mg2  1  0.03  0.25  0.62  1.0
  Mg  Mg3  1  0.03  0.25  0.85  1.0
  Mg  Mg4  1  0.05  0.62  0.0  1.0
  Al  Al5  1  0.0  -0.0  0.62  1.0
  Al  Al6  1  0.0  -0.0  0.85  1.0
  Al  Al7  1  0.05  0.62  0.23  1.0

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