# TCNQ-F2 cryst optimized by PBE-D3paw600
data_nolabel
_cell_length_a                  10.19935311
_cell_length_b                   5.95960096
_cell_length_c                   8.85730646
_cell_angle_alpha                90
_cell_angle_beta                106.4284946
_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     .11160724   0           .14216027
 C     .13135103   0          -.01262835
 C    -.02748827   0           .14766816
 C     .21868195   0           .28132327
 C     .35952572   0           .28925664
 C     .18987073   0           .42897294
 N     .47679843   0           .30187628
 N     .16698290   0           .55089087
 F     .26144267   0          -.02279861
 H    -.05122218   0           .26017421
 C    -.11160724   0          -.14216027
 C    -.13135103   0           .01262835
 C     .02748827   0          -.14766816
 C    -.21868195   0          -.28132327
 C    -.35952572   0          -.28925664
 C    -.18987073   0          -.42897294
 N    -.47679843   0          -.30187628
 N    -.16698290   0          -.55089087
 F    -.26144267   0           .02279861
 H     .05122218   0          -.26017421
