data_Na2Cl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.87
_cell_length_b   3.87
_cell_length_c   6.75
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na2Cl
_chemical_formula_sum   'Na2 Cl1'
_cell_volume   87.71
_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  0.94  0.12  0.01  1.0
  Na  Na2  1  0.0  0.24  0.74  1.0
  Cl  Cl0  1  0.0  0.0  0.0  1.0

data_Na2Cl
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.87
_cell_length_b   3.87
_cell_length_c   6.75
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na2Cl
_chemical_formula_sum   'Na2 Cl1'
_cell_volume   87.71
_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  0.24  0.74  1.0
  Na  Na1  1  0.94  0.12  0.01  1.0
  Cl  Cl2  1  0.0  0.0  0.0  1.0

Na Na Cl
Na Na Cl 0 2 + o o 0 1 + o - 1 2 o o + 