data_NaCl3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.13
_cell_length_b   5.13
_cell_length_c   5.13
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaCl3
_chemical_formula_sum   'Na1 Cl3'
_cell_volume   95.31
_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  0.44  0.44  0.44  1.0
  Cl  Cl1  1  0.63  0.63  0.63  1.0
  Cl  Cl2  1  0.81  0.81  0.81  1.0

data_NaCl3
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.13
_cell_length_b   5.13
_cell_length_c   12.56
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   NaCl3
_chemical_formula_sum   'Na3 Cl9'
_cell_volume   285.92
_cell_formula_units_Z   3
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  '-y, -x, z'
  5  '-x+y, y, z'
  6  'x, x-y, z'
  7  'x+1/3, y+2/3, z+2/3'
  8  '-y+1/3, x-y+2/3, z+2/3'
  9  '-x+y+1/3, -x+2/3, z+2/3'
  10  '-y+1/3, -x+2/3, z+2/3'
  11  '-x+y+1/3, y+2/3, z+2/3'
  12  'x+1/3, x-y+2/3, z+2/3'
  13  'x+2/3, y+1/3, z+1/3'
  14  '-y+2/3, x-y+1/3, z+1/3'
  15  '-x+y+2/3, -x+1/3, z+1/3'
  16  '-y+2/3, -x+1/3, z+1/3'
  17  '-x+y+2/3, y+1/3, z+1/3'
  18  'x+2/3, x-y+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
  Cl  Cl1  3  0.0  0.0  0.19  1.0
  Cl  Cl2  3  0.0  0.0  0.37  1.0
  Cl  Cl3  3  0.0  0.0  0.56  1.0

Na Cl Cl Cl
NaCl3 crystallizes in the trigonal R3m space group. Na(1) is bonded in a 7-coordinate geometry to one Cl(3), three equivalent Cl(1), and three equivalent Cl(2) atoms. The Na(1)-Cl(3) bond length is 2.35 Å. All Na(1)-Cl(1) bond lengths are 3.24 Å. All Na(1)-Cl(2) bond lengths are 3.01 Å. There are three inequivalent Cl sites. In the first Cl site, Cl(1) is bonded to three equivalent Na(1) and one Cl(2) atom to form ClNa3Cl tetrahedra that share corners with six equivalent Cl(1)Na3Cl tetrahedra, corners with three equivalent Cl(2)Na3Cl2 trigonal bipyramids, and edges with three equivalent Cl(2)Na3Cl2 trigonal bipyramids. The Cl(1)-Cl(2) bond length is 2.35 Å. In the second Cl site, Cl(2) is bonded to three equivalent Na(1), one Cl(1), and one Cl(3) atom to form distorted ClNa3Cl2 trigonal bipyramids that share corners with three equivalent Cl(1)Na3Cl tetrahedra, corners with six equivalent Cl(2)Na3Cl2 trigonal bipyramids, and edges with three equivalent Cl(1)Na3Cl tetrahedra. The Cl(2)-Cl(3) bond length is 2.35 Å. In the third Cl site, Cl(3) is bonded in a single-bond geometry to one Na(1) and one Cl(2) atom.