data_Na5Li
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.53
_cell_length_b   6.53
_cell_length_c   5.97
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na5Li
_chemical_formula_sum   'Na5 Li1'
_cell_volume   220.35
_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  Na1  1  0.26  0.88  0.0  1.0
  Na  Na2  1  0.0  0.77  0.0  1.0
  Na  Na3  1  0.37  0.83  0.98  1.0
  Na  Na4  1  0.63  0.83  0.98  1.0
  Na  Na5  1  0.26  0.0  0.98  1.0
  Li  Li0  1  0.0  0.0  0.0  1.0

data_Na5Li
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.97
_cell_length_b   6.53
_cell_length_c   6.53
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na5Li
_chemical_formula_sum   'Na5 Li1'
_cell_volume   220.35
_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  0.77  1.0
  Na  Na1  1  0.0  0.26  0.88  1.0
  Na  Na2  1  0.98  0.26  0.0  1.0
  Na  Na3  1  0.98  0.37  0.83  1.0
  Na  Na4  1  0.98  0.63  0.83  1.0
  Li  Li5  1  0.0  0.0  0.0  1.0

Na Na Na Na Na Li
Na Na Na Na Na Li 0 4 o + - 0 1 o o o 0 2 o o - 1 5 o + o 1 4 o + - 2 3 o o o 3 5 + + + 4 5 o o + 