data_NaCl3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.95
_cell_length_b   6.95
_cell_length_c   6.95
_cell_angle_alpha   35.95
_cell_angle_beta   35.95
_cell_angle_gamma   35.95
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaCl3
_chemical_formula_sum   'Na1 Cl3'
_cell_volume   103.31
_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  0.0  1.0
  Cl  Cl0  1  0.0  0.0  0.34  1.0
  Cl  Cl1  1  0.0  0.0  0.74  1.0
  Cl  Cl2  1  0.0  0.0  0.13  1.0

data_NaCl3
_symmetry_space_group_name_H-M   Cm
_cell_length_a   7.43
_cell_length_b   4.29
_cell_length_c   6.95
_cell_angle_alpha   90.0
_cell_angle_beta   110.87
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   NaCl3
_chemical_formula_sum   'Na2 Cl6'
_cell_volume   206.62
_cell_formula_units_Z   2
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  0.0  1.0
  Cl  Cl1  2  0.0  0.0  0.26  1.0
  Cl  Cl2  2  0.0  0.0  0.66  1.0
  Cl  Cl3  2  0.0  0.0  0.87  1.0

Na Cl Cl Cl