data_Mg3Al5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   19.34
_cell_length_b   19.34
_cell_length_c   19.34
_cell_angle_alpha   8.75
_cell_angle_beta   8.75
_cell_angle_gamma   8.75
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg3Al5
_chemical_formula_sum   'Mg3 Al5'
_cell_volume   145.02
_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  Mg5  1  0.0  0.0  0.89  1.0
  Mg  Mg6  1  0.0  0.0  0.45  1.0
  Mg  Mg7  1  0.0  0.0  0.11  1.0
  Al  Al0  1  0.0  0.0  0.0  1.0
  Al  Al1  1  0.0  0.0  0.67  1.0
  Al  Al2  1  0.0  0.0  0.34  1.0
  Al  Al3  1  0.0  0.0  0.22  1.0
  Al  Al4  1  0.0  0.0  0.56  1.0

data_Mg3Al5
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.11
_cell_length_b   2.95
_cell_length_c   19.34
_cell_angle_alpha   90.0
_cell_angle_beta   95.05
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Mg3Al5
_chemical_formula_sum   'Mg6 Al10'
_cell_volume   290.05
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.55  1.0
  Mg  Mg1  2  0.0  0.0  0.89  1.0
  Mg  Mg2  2  0.0  0.0  0.11  1.0
  Al  Al3  2  0.0  0.0  0.0  1.0
  Al  Al4  2  0.0  0.0  0.66  1.0
  Al  Al5  2  0.0  0.0  0.78  1.0
  Al  Al6  2  0.0  0.0  0.33  1.0
  Al  Al7  2  0.0  0.0  0.44  1.0

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