data_NaLi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.45
_cell_length_b   6.45
_cell_length_c   8.17
_cell_angle_alpha   106.21
_cell_angle_beta   106.21
_cell_angle_gamma   30.73
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaLi
_chemical_formula_sum   'Na3 Li3'
_cell_volume   166.26
_cell_formula_units_Z   3
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
  Na  Na3  1  0.63  0.0  0.21  1.0
  Na  Na4  1  0.31  0.0  0.56  1.0
  Na  Na5  1  0.65  0.0  0.51  1.0
  Li  Li0  1  0.35  0.0  0.27  1.0
  Li  Li1  1  0.55  0.0  0.5  1.0
  Li  Li2  1  0.2  0.0  0.11  1.0

data_NaLi
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.42
_cell_length_b   6.45
_cell_length_c   8.17
_cell_angle_alpha   106.21
_cell_angle_beta   90.0
_cell_angle_gamma   105.37
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaLi
_chemical_formula_sum   'Na3 Li3'
_cell_volume   166.26
_cell_formula_units_Z   3
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
  Na  Na0  1  0.0  0.35  0.49  1.0
  Na  Na1  1  0.0  0.37  0.79  1.0
  Na  Na2  1  0.0  0.69  0.44  1.0
  Li  Li3  1  0.0  0.45  0.5  1.0
  Li  Li4  1  0.0  0.65  0.73  1.0
  Li  Li5  1  0.0  0.8  0.89  1.0

Na Na Na Li Li Li