data_Mg5Al3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.84
_cell_length_b   5.84
_cell_length_c   4.77
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   109.47
_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  0.37  0.38  0.38  1.0
  Mg  Mg4  1  0.37  0.62  0.38  1.0
  Mg  Mg5  1  0.06  0.0  0.38  1.0
  Mg  Mg6  1  0.0  0.0  0.0  1.0
  Mg  Mg7  1  0.69  0.0  0.38  1.0
  Al  Al0  1  0.69  0.38  0.0  1.0
  Al  Al1  1  0.69  0.62  0.0  1.0
  Al  Al2  1  0.37  0.0  0.0  1.0

data_Mg5Al3
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.77
_cell_length_b   5.84
_cell_length_c   5.84
_cell_angle_alpha   109.47
_cell_angle_beta   90.0
_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  Mg0  1  0.0  0.0  0.0  1.0
  Mg  Mg1  1  0.38  0.05  0.0  1.0
  Mg  Mg2  1  0.38  0.37  0.38  1.0
  Mg  Mg3  1  0.38  0.37  0.62  1.0
  Mg  Mg4  1  0.38  0.69  0.0  1.0
  Al  Al5  1  0.0  0.37  0.0  1.0
  Al  Al6  1  0.0  0.69  0.38  1.0
  Al  Al7  1  0.0  0.69  0.62  1.0

Mg Mg Mg Mg Mg Al Al Al