data_CN3F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.22
_cell_length_b   3.22
_cell_length_c   3.22
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CN3F
_chemical_formula_sum   'C1 N3 F1'
_cell_volume   33.53
_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
  C  C0  1  0.0  0.0  0.0  1.0
  N  N1  1  0.0  0.61  0.0  1.0
  N  N2  1  0.0  0.0  0.61  1.0
  N  N3  1  0.61  0.0  0.0  1.0
  F  F4  1  0.61  0.61  0.61  1.0

data_CN3F
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.56
_cell_length_b   4.56
_cell_length_c   5.59
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   CN3F
_chemical_formula_sum   'C3 N9 F3'
_cell_volume   100.59
_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
  C  C0  3  0.0  0.0  0.0  1.0
  N  N1  9  0.07  0.54  0.54  1.0
  F  F2  3  0.0  0.0  0.61  1.0

C N N N F
C N N N F 0 3 - o o 0 1 o - o 0 2 o o - 1 4 - o - 2 4 - - o 3 4 o - - 
N3FC is alpha Po structured and crystallizes in the trigonal R3m space group. The structure is zero-dimensional and consists of three N3FC clusters. C(1) is bonded in a distorted octahedral geometry to three equivalent N(1) atoms. All C(1)-N(1) bond lengths are 1.25 Å. N(1) is bonded in a 1-coordinate geometry to one C(1) and one F(1) atom. The N(1)-F(1) bond length is 1.77 Å. F(1) is bonded in a 3-coordinate geometry to three equivalent N(1) atoms.