data_Mg4Al3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.18
_cell_length_b   5.18
_cell_length_c   8.97
_cell_angle_alpha   95.52
_cell_angle_beta   95.52
_cell_angle_gamma   33.56
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg4Al3
_chemical_formula_sum   'Mg4 Al3'
_cell_volume   132.45
_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  0.9  0.0  0.1  1.0
  Mg  Mg4  1  0.31  0.0  0.65  1.0
  Mg  Mg5  1  0.71  0.0  0.28  1.0
  Mg  Mg6  1  0.12  0.0  0.83  1.0
  Al  Al0  1  0.61  0.0  0.38  1.0
  Al  Al1  1  0.0  0.0  0.0  1.0
  Al  Al2  1  0.41  0.0  0.55  1.0

data_Mg4Al3
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.99
_cell_length_b   5.18
_cell_length_c   8.97
_cell_angle_alpha   95.52
_cell_angle_beta   90.0
_cell_angle_gamma   106.78
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg4Al3
_chemical_formula_sum   'Mg4 Al3'
_cell_volume   132.45
_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  0.1  0.9  1.0
  Mg  Mg1  1  0.0  0.29  0.72  1.0
  Mg  Mg2  1  0.0  0.69  0.35  1.0
  Mg  Mg3  1  0.0  0.88  0.17  1.0
  Al  Al4  1  0.0  0.0  0.0  1.0
  Al  Al5  1  0.0  0.39  0.62  1.0
  Al  Al6  1  0.0  0.59  0.45  1.0

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