data_NaCl3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.53
_cell_length_b   5.53
_cell_length_c   5.53
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaCl3
_chemical_formula_sum   'Na2 Cl6'
_cell_volume   169.38
_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  Na0  1  0.0  0.0  0.0  1.0
  Na  Na1  1  0.77  0.77  0.77  1.0
  Cl  Cl2  1  0.0  0.77  0.38  1.0
  Cl  Cl3  1  0.77  0.15  0.0  1.0
  Cl  Cl4  1  0.38  0.0  0.77  1.0
  Cl  Cl5  1  0.0  0.77  0.15  1.0
  Cl  Cl6  1  0.77  0.38  0.0  1.0
  Cl  Cl7  1  0.15  0.0  0.77  1.0

data_NaCl3
_symmetry_space_group_name_H-M   R3
_cell_length_a   7.82
_cell_length_b   7.82
_cell_length_c   9.58
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   146
_chemical_formula_structural   NaCl3
_chemical_formula_sum   'Na6 Cl18'
_cell_volume   508.15
_cell_formula_units_Z   6
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x-y, z'
  3  '-x+y, -x, z'
  4  'x+1/3, y+2/3, z+2/3'
  5  '-y+1/3, x-y+2/3, z+2/3'
  6  '-x+y+1/3, -x+2/3, z+2/3'
  7  'x+2/3, y+1/3, z+1/3'
  8  '-y+2/3, x-y+1/3, z+1/3'
  9  '-x+y+2/3, -x+1/3, z+1/3'
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  3  0.0  0.0  0.0  1.0
  Na  Na1  3  0.0  0.0  0.77  1.0
  Cl  Cl2  9  0.03  0.82  0.97  1.0
  Cl  Cl3  9  0.05  0.72  0.72  1.0

Na Na Cl Cl Cl Cl Cl Cl
NaCl3 crystallizes in the trigonal R3 space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded in a trigonal planar geometry to three equivalent Cl(2) atoms. All Na(1)-Cl(2) bond lengths are 1.53 Å. In the second Na site, Na(2) is bonded in a 6-coordinate geometry to three equivalent Cl(1) and three equivalent Cl(2) atoms. All Na(2)-Cl(1) bond lengths are 2.48 Å. All Na(2)-Cl(2) bond lengths are 2.48 Å. There are two inequivalent Cl sites. In the first Cl site, Cl(1) is bonded in a distorted bent 150 degrees geometry to one Na(2) and one Cl(2) atom. The Cl(1)-Cl(2) bond length is 1.29 Å. In the second Cl site, Cl(2) is bonded in a single-bond geometry to one Na(1), one Na(2), and one Cl(1) atom.