data_MgAl3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.59
_cell_length_b   5.06
_cell_length_c   5.59
_cell_angle_alpha   90.0
_cell_angle_beta   117.04
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgAl3
_chemical_formula_sum   'Mg2 Al6'
_cell_volume   140.84
_cell_formula_units_Z   2
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  Mg6  1  0.36  0.11  0.25  1.0
  Mg  Mg7  1  0.09  0.95  0.74  1.0
  Al  Al0  1  0.13  0.64  0.49  1.0
  Al  Al1  1  0.19  0.64  0.0  1.0
  Al  Al2  1  0.89  0.11  0.74  1.0
  Al  Al3  1  0.4  0.42  0.0  1.0
  Al  Al4  1  0.92  0.42  0.49  1.0
  Al  Al5  1  0.16  0.95  0.25  1.0

data_MgAl3
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.06
_cell_length_b   5.59
_cell_length_c   5.59
_cell_angle_alpha   117.04
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgAl3
_chemical_formula_sum   'Mg2 Al6'
_cell_volume   140.84
_cell_formula_units_Z   2
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  0.05  0.91  0.26  1.0
  Mg  Mg1  1  0.89  0.64  0.75  1.0
  Al  Al2  1  0.05  0.84  0.75  1.0
  Al  Al3  1  0.36  0.81  -0.0  1.0
  Al  Al4  1  0.36  0.87  0.51  1.0
  Al  Al5  1  0.58  0.08  0.51  1.0
  Al  Al6  1  0.58  0.6  -0.0  1.0
  Al  Al7  1  0.89  0.11  0.26  1.0

Mg Mg Al Al Al Al Al Al