data_Mg5Al3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.0
_cell_length_b   7.14
_cell_length_c   7.14
_cell_angle_alpha   86.63
_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   152.74
_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  0.5  0.45  0.2  1.0
  Mg  Mg4  1  0.5  0.55  0.2  1.0
  Mg  Mg5  1  0.5  0.0  0.46  1.0
  Mg  Mg6  1  0.0  0.0  0.87  1.0
  Mg  Mg7  1  0.0  0.0  0.06  1.0
  Al  Al0  1  0.0  0.45  0.6  1.0
  Al  Al1  1  0.0  0.55  0.6  1.0
  Al  Al2  1  0.5  0.0  0.66  1.0

data_Mg5Al3
_symmetry_space_group_name_H-M   Pm
_cell_length_a   7.14
_cell_length_b   3.0
_cell_length_c   7.14
_cell_angle_alpha   90.0
_cell_angle_beta   93.37
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   Mg5Al3
_chemical_formula_sum   'Mg5 Al3'
_cell_volume   152.74
_cell_formula_units_Z   1
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  0.0  0.13  1.0
  Mg  Mg1  1  0.0  0.0  0.94  1.0
  Mg  Mg2  1  0.0  0.5  0.54  1.0
  Mg  Mg3  1  0.45  0.5  0.8  1.0
  Mg  Mg4  1  0.55  0.5  0.8  1.0
  Al  Al5  1  0.0  0.5  0.34  1.0
  Al  Al6  1  0.45  0.0  0.4  1.0
  Al  Al7  1  0.55  0.0  0.4  1.0

Mg Mg Mg Mg Mg Al Al Al