# TCNQ-F4 cryst optimized by PBE-D3paw900
data_nolabel
_cell_length_a      9.27608298
_cell_length_b      8.13874054
_cell_length_c     14.65188905
_cell_angle_alpha   90
_cell_angle_beta    90
_cell_angle_gamma   90
_cell_formula_units_Z            4
_symmetry_space_group_name_H-M   Pbca
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
x+1/2,-y+1/2,-z
-x+1/2,y+1/2,z
-x,y+1/2,-z+1/2
x,-y+1/2,z+1/2
-x+1/2,-y,z+1/2
x+1/2,y,-z+1/2
loop_
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
  C     .00771293   .14623640  -.05696806
  C     .08014598   .13409570   .02942895
  C    -.07430353   .00360991  -.08223392
  C     .01711695   .28484507  -.11262522
  C     .09650795   .42764727  -.08881225
  C    -.05412422   .30034378  -.19805260
  N     .15595276   .55099316  -.07296976
  N    -.11001122   .32617057  -.26814203
  F     .15815008   .26181325   .05942492
  F    -.15005587   .00639167  -.16013207
  C    -.00771293  -.14623640   .05696806
  C    -.08014598  -.13409570  -.02942895
  C     .07430353  -.00360991   .08223392
  C    -.01711695  -.28484507   .11262522
  C    -.09650795  -.42764727   .08881225
  C     .05412422  -.30034378   .19805260
  N    -.15595276  -.55099316   .07296976
  N     .11001122  -.32617057   .26814203
  F    -.15815008  -.26181325  -.05942492
  F     .15005587  -.00639167   .16013207
