# TCNQ cryst optimized by PBE-D3paw600
data_nolabel
_cell_length_a                   8.85222307
_cell_length_b                   6.96958752
_cell_length_c                  16.3788271
_cell_angle_alpha                90
_cell_angle_beta                 98.0405409
_cell_angle_gamma                90
_cell_formula_units_Z            4
_symmetry_space_group_name_H-M   C2/c
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
-x,y,-z+1/2
x,-y,z+1/2
x+1/2,y+1/2,z
-x+1/2,-y+1/2,-z
-x+1/2,y+1/2,-z+1/2
x+1/2,-y+1/2,z+1/2
loop_
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
 C     .12104197  -.05569340   .06099875
 C     .15153754   .02542618  -.01584583
 C    -.03495421  -.07926061   .07457130
 C     .24087936  -.10957176   .12149738
 C     .39564880  -.08511838   .11021962
 C     .21512370  -.18809865   .19817965
 N     .52297989  -.06546442   .10042691
 N     .19447162  -.25202550   .26163014
 H     .26914360   .04291646  -.02746124
 H    -.05978079  -.14082523   .13249335
 C    -.12104197   .05569340  -.06099875
 C    -.15153754  -.02542618   .01584583
 C     .03495421   .07926061  -.07457130
 C    -.24087936   .10957176  -.12149738
 C    -.39564880   .08511838  -.11021962
 C    -.21512370   .18809865  -.19817965
 N    -.52297989   .06546442  -.10042691
 N    -.19447162   .25202550  -.26163014
 H    -.26914360  -.04291646   .02746124
 H     .05978079   .14082523  -.13249335
