data_Li2MgAl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.45
_cell_length_b   5.45
_cell_length_c   5.45
_cell_angle_alpha   143.64
_cell_angle_beta   129.92
_cell_angle_gamma   63.45
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2MgAl
_chemical_formula_sum   'Li2 Mg1 Al1'
_cell_volume   72.88
_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
  Li  Li1  1  0.0  0.31  0.24  1.0
  Li  Li2  1  0.7  0.0  0.4  1.0
  Mg  Mg3  1  0.0  0.0  0.0  1.0
  Al  Al0  1  0.0  0.0  0.64  1.0

data_Li2MgAl
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.4
_cell_length_b   4.62
_cell_length_c   5.45
_cell_angle_alpha   115.04
_cell_angle_beta   108.18
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2MgAl
_chemical_formula_sum   'Li2 Mg1 Al1'
_cell_volume   72.88
_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
  Li  Li0  1  0.0  0.4  0.7  1.0
  Li  Li1  1  0.69  0.93  0.93  1.0
  Mg  Mg2  1  0.0  0.0  0.0  1.0
  Al  Al3  1  0.0  0.64  0.64  1.0

Li Li Mg Al
Li Li Mg Al 0 2 o o o 1 3 + o o 