data_NaLiS
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.04
_cell_length_b   4.04
_cell_length_c   6.55
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaLiS
_chemical_formula_sum   'Na2 Li2 S2'
_cell_volume   106.92
_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
  Na  Na2  1  0.02  0.0  0.25  1.0
  Na  Na3  1  0.0  0.02  0.3  1.0
  Li  Li0  1  0.02  0.02  0.0  1.0
  Li  Li1  1  0.0  0.0  0.0  1.0
  S  S4  1  0.02  0.0  0.42  1.0
  S  S5  1  0.0  0.02  0.13  1.0

data_NaLiS
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.71
_cell_length_b   5.71
_cell_length_c   6.55
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   NaLiS
_chemical_formula_sum   'Na4 Li4 S4'
_cell_volume   213.84
_cell_formula_units_Z   4
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.3  1.0
  Na  Na1  2  0.02  0.0  0.25  1.0
  Li  Li2  4  0.01  0.01  0.0  1.0
  S  S3  2  0.0  0.0  0.13  1.0
  S  S4  2  0.02  0.0  0.42  1.0

Na Na Li Li S S
Na Na Li Li S S 0 1 o o o 0 5 o o o 1 4 o o o 2 3 o o o 2 5 o o o 3 5 o o o 