data_NaPF6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.29
_cell_length_b   5.29
_cell_length_c   5.29
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaPF6
_chemical_formula_sum   'Na1 P1 F6'
_cell_volume   104.4
_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  Na6  1  0.0  0.0  0.0  1.0
  P  P7  1  0.74  0.74  0.74  1.0
  F  F0  1  0.12  0.74  0.74  1.0
  F  F1  1  0.74  0.12  0.74  1.0
  F  F2  1  0.74  0.74  0.12  1.0
  F  F3  1  0.74  0.35  0.74  1.0
  F  F4  1  0.35  0.74  0.74  1.0
  F  F5  1  0.74  0.74  0.35  1.0

data_NaPF6
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.29
_cell_length_b   5.29
_cell_length_c   12.95
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   NaPF6
_chemical_formula_sum   'Na3 P3 F18'
_cell_volume   313.2
_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
  P  P1  3  0.0  0.0  0.26  1.0
  F  F2  9  0.08  0.54  0.8  1.0
  F  F3  9  0.21  0.41  0.06  1.0

Na P F F F F F F
Na P F F F F F F 0 4 - - o 0 7 - - o 0 5 - o - 0 3 - o - 0 6 o - - 0 2 o - - 1 5 o o o 1 6 o o o 1 7 o o o 1 2 + o o 1 3 o + o 1 4 o o + 2 6 o o o 3 5 o o o 4 7 o o o 
NaPF6 crystallizes in the trigonal R3m space group. Na(1) is bonded in a 6-coordinate geometry to three equivalent F(1) and three equivalent F(2) atoms. All Na(1)-F(1) bond lengths are 2.10 Å. All Na(1)-F(2) bond lengths are 2.02 Å. There are three inequivalent P sites. In the first P site, P(1) is bonded in a distorted hexagonal planar geometry to three equivalent F(1) and three equivalent F(2) atoms. All P(1)-F(1) bond lengths are 2.02 Å. All P(1)-F(2) bond lengths are 2.02 Å. In the second P site, P(1) is bonded in a distorted hexagonal planar geometry to three equivalent F(1) and three equivalent F(2) atoms. All P(1)-F(1) bond lengths are 2.02 Å. All P(1)-F(2) bond lengths are 2.02 Å. In the third P site, P(1) is bonded in a distorted hexagonal planar geometry to three equivalent F(1) and three equivalent F(2) atoms. All P(1)-F(1) bond lengths are 2.02 Å. All P(1)-F(2) bond lengths are 2.02 Å. There are two inequivalent F sites. In the first F site, F(1) is bonded in a trigonal non-coplanar geometry to one Na(1), one P(1), and one F(2) atom. The F(1)-F(2) bond length is 1.24 Å. In the second F site, F(2) is bonded in a distorted trigonal non-coplanar geometry to one Na(1), one P(1), and one F(1) atom.