# TCNQ-F2 cryst optimized by PBE-D3paw900
data_nolabel
_cell_length_a     10.21095314
_cell_length_b      5.93512764
_cell_length_c      8.85796987
_cell_angle_alpha   90
_cell_angle_beta   106.68649838
_cell_angle_gamma   90
_cell_formula_units_Z            2
_symmetry_space_group_name_H-M   C2/m
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,-y,z
-x,-y,-z
-x,y,-z
x+1/2,y+1/2,z
x+1/2,-y+1/2,z
-x+1/2,-y+1/2,-z
-x+1/2,y+1/2,-z
loop_
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
  C     .11170532   0           .14249007
  C     .13112353   0          -.01228974
  C    -.02722813   0           .14783343
  C     .21927385   0           .28179101
  C     .36002730   0           .28988134
  C     .19099744   0           .42948373
  N     .47727953   0           .30302401
  N     .16774070   0           .55109742
  F     .26119701   0          -.02159846
  H    -.05066691   0           .26037697
  C    -.11170532   0          -.14249007
  C    -.13112353   0           .01228974
  C     .02722813   0          -.14783343
  C    -.21927385   0          -.28179101
  C    -.36002730   0          -.28988134
  C    -.19099744   0          -.42948373
  N    -.47727953   0          -.30302401
  N    -.16774070   0          -.55109742
  F    -.26119701   0           .02159846
  H     .05066691   0          -.26037697
