data_Na3PCl6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.77
_cell_length_b   7.15
_cell_length_c   11.69
_cell_angle_alpha   90.0
_cell_angle_beta   122.32
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na3PCl6
_chemical_formula_sum   'Na6 P2 Cl12'
_cell_volume   478.27
_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  Na12  1  0.96  0.76  0.39  1.0
  Na  Na13  1  0.69  0.19  0.55  1.0
  Na  Na14  1  0.56  0.39  0.49  1.0
  Na  Na15  1  0.83  0.96  0.33  1.0
  Na  Na16  1  0.0  0.0  0.0  1.0
  Na  Na17  1  0.87  0.57  0.94  1.0
  P  P18  1  0.39  0.57  0.0  1.0
  P  P19  1  0.26  0.0  0.94  1.0
  Cl  Cl0  1  0.6  0.44  0.3  1.0
  Cl  Cl1  1  0.04  0.01  0.65  1.0
  Cl  Cl2  1  0.92  0.71  0.59  1.0
  Cl  Cl3  1  0.48  0.13  0.24  1.0
  Cl  Cl4  1  0.67  0.77  0.08  1.0
  Cl  Cl5  1  0.72  0.34  0.75  1.0
  Cl  Cl6  1  0.85  0.38  0.8  1.0
  Cl  Cl7  1  0.8  0.81  0.14  1.0
  Cl  Cl8  1  0.33  0.06  0.26  1.0
  Cl  Cl9  1  0.07  0.48  0.57  1.0
  Cl  Cl10  1  0.19  0.09  0.63  1.0
  Cl  Cl11  1  0.45  0.67  0.32  1.0

data_Na3PCl6
_symmetry_space_group_name_H-M   P1
_cell_length_a   6.77
_cell_length_b   7.15
_cell_length_c   9.9
_cell_angle_alpha   90.0
_cell_angle_beta   93.01
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na3PCl6
_chemical_formula_sum   'Na6 P2 Cl12'
_cell_volume   478.27
_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  0.07  0.61  0.51  1.0
  Na  Na2  1  0.14  0.81  0.45  1.0
  Na  Na3  1  0.5  0.04  0.67  1.0
  Na  Na4  1  0.57  0.24  0.61  1.0
  Na  Na5  1  0.93  0.43  0.06  1.0
  P  P6  1  0.32  0.0  0.06  1.0
  P  P7  1  0.39  0.43  -0.0  1.0
  Cl  Cl8  1  0.04  0.62  0.2  1.0
  Cl  Cl9  1  0.07  0.94  0.74  1.0
  Cl  Cl10  1  0.14  0.33  0.68  1.0
  Cl  Cl11  1  0.24  0.87  0.76  1.0
  Cl  Cl12  1  0.31  0.56  0.7  1.0
  Cl  Cl13  1  0.33  0.29  0.41  1.0
  Cl  Cl14  1  0.4  0.99  0.35  1.0
  Cl  Cl15  1  0.5  0.52  0.43  1.0
  Cl  Cl16  1  0.57  0.91  0.37  1.0
  Cl  Cl17  1  0.6  0.23  0.92  1.0
  Cl  Cl18  1  0.66  0.19  0.86  1.0
  Cl  Cl19  1  0.97  0.66  0.25  1.0

Na Na Na Na Na Na P P Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl
Na Na Na Na Na Na P P Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl 0 3 o o o 0 10 o o o 1 2 o o o 2 8 o o o 4 7 o o - 4 16 o o o 5 14 o o o 6 12 o o o 8 11 o o o 8 19 o o o 9 18 o o o 9 10 - - o 10 17 + o o 11 16 o o o 12 15 o o o 13 14 o o o 
Na3PCl6 crystallizes in the triclinic P1 space group. There are six inequivalent Na sites. In the first Na site, Na(1) is bonded in a 4-coordinate geometry to one Na(4), one Cl(10), one Cl(12), one Cl(3), and one Cl(8) atom. The Na(1)-Na(4) bond length is 1.62 Å. The Na(1)-Cl(10) bond length is 2.64 Å. The Na(1)-Cl(12) bond length is 3.13 Å. The Na(1)-Cl(3) bond length is 2.44 Å. The Na(1)-Cl(8) bond length is 2.61 Å. In the second Na site, Na(2) is bonded in a 3-coordinate geometry to one Na(3), one Cl(10), one Cl(2), and one Cl(6) atom. The Na(2)-Na(3) bond length is 1.62 Å. The Na(2)-Cl(10) bond length is 3.25 Å. The Na(2)-Cl(2) bond length is 2.41 Å. The Na(2)-Cl(6) bond length is 2.46 Å. In the third Na site, Na(3) is bonded in a 4-coordinate geometry to one Na(2), one Cl(1), one Cl(10), one Cl(12), and one Cl(6) atom. The Na(3)-Cl(1) bond length is 2.44 Å. The Na(3)-Cl(10) bond length is 3.13 Å. The Na(3)-Cl(12) bond length is 2.64 Å. The Na(3)-Cl(6) bond length is 2.61 Å. In the fourth Na site, Na(4) is bonded in a 3-coordinate geometry to one Na(1), one Cl(11), one Cl(12), one Cl(4), and one Cl(8) atom. The Na(4)-Cl(11) bond length is 3.08 Å. The Na(4)-Cl(12) bond length is 3.25 Å. The Na(4)-Cl(4) bond length is 2.41 Å. The Na(4)-Cl(8) bond length is 2.46 Å. In the fifth Na site, Na(5) is bonded in a 3-coordinate geometry to one P(2), one Cl(8), and one Cl(9) atom. The Na(5)-P(2) bond length is 2.21 Å. The Na(5)-Cl(8) bond length is 2.93 Å. The Na(5)-Cl(9) bond length is 2.64 Å. In the sixth Na site, Na(6) is bonded in a distorted single-bond geometry to one P(1), one Cl(5), and one Cl(7) atom. The Na(6)-P(1) bond length is 3.15 Å. The Na(6)-Cl(5) bond length is 2.93 Å. The Na(6)-Cl(7) bond length is 2.03 Å. There are two inequivalent P sites. In the first P site, P(1) is bonded in a distorted single-bond geometry to one Na(6) and one Cl(5) atom. The P(1)-Cl(5) bond length is 2.15 Å. In the second P site, P(2) is bonded in a single-bond geometry to one Na(5) atom. There are twelve inequivalent Cl sites. In the first Cl site, Cl(1) is bonded in a distorted single-bond geometry to one Na(3) and one Cl(12) atom. The Cl(1)-Cl(12) bond length is 1.99 Å. In the second Cl site, Cl(2) is bonded in a 2-coordinate geometry to one Na(2) and one Cl(11) atom. The Cl(2)-Cl(11) bond length is 1.28 Å. In the third Cl site, Cl(3) is bonded in a distorted single-bond geometry to one Na(1) and one Cl(10) atom. The Cl(3)-Cl(10) bond length is 1.99 Å. In the fourth Cl site, Cl(4) is bonded in a 2-coordinate geometry to one Na(4) and one Cl(9) atom. The Cl(4)-Cl(9) bond length is 1.28 Å. In the fifth Cl site, Cl(5) is bonded in a 3-coordinate geometry to one Na(6), one P(1), and one Cl(8) atom. The Cl(5)-Cl(8) bond length is 0.82 Å. In the sixth Cl site, Cl(6) is bonded in a distorted trigonal planar geometry to one Na(2), one Na(3), and one Cl(7) atom. The Cl(6)-Cl(7) bond length is 0.82 Å. In the seventh Cl site, Cl(7) is bonded in a distorted bent 120 degrees geometry to one Na(6) and one Cl(6) atom. In the eighth Cl site, Cl(8) is bonded in a 4-coordinate geometry to one Na(1), one Na(4), one Na(5), and one Cl(5) atom. In the ninth Cl site, Cl(9) is bonded in a 2-coordinate geometry to one Na(5) and one Cl(4) atom. In the tenth Cl site, Cl(10) is bonded in a 4-coordinate geometry to one Na(1), one Na(2), one Na(3), and one Cl(3) atom. In the eleventh Cl site, Cl(11) is bonded in a 2-coordinate geometry to one Na(4) and one Cl(2) atom. In the twelfth Cl site, Cl(12) is bonded in a 4-coordinate geometry to one Na(1), one Na(3), one Na(4), and one Cl(1) atom.