data_NaLi3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.44
_cell_length_b   3.97
_cell_length_c   7.1
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaLi3
_chemical_formula_sum   'Na1 Li3'
_cell_volume   97.0
_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
  Na  Na3  1  0.0  0.0  0.55  1.0
  Li  Li0  1  0.72  0.99  0.51  1.0
  Li  Li1  1  0.0  0.0  0.0  1.0
  Li  Li2  1  0.72  0.99  0.59  1.0

data_NaLi3
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.44
_cell_length_b   3.97
_cell_length_c   7.1
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaLi3
_chemical_formula_sum   'Na1 Li3'
_cell_volume   97.0
_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
  Na  Na0  1  0.0  0.0  0.55  1.0
  Li  Li1  1  0.0  0.0  0.0  1.0
  Li  Li2  1  0.72  0.99  0.51  1.0
  Li  Li3  1  0.72  0.99  0.59  1.0

Na Li Li Li
Na Li Li Li 0 1 - - o 0 3 - - o 0 2 o o + 0 2 o o o 1 3 o o o 1 2 + + + 1 2 + + o 2 3 - - - 2 3 o - - 2 2 + o o 2 2 o + o 