# TCNQ-F4 cryst optimized by PBE-D3paw600
data_nolabel
_cell_length_a                   9.28362255
_cell_length_b                   8.19371617
_cell_length_c                  14.71052539
_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     .00761563   .14543145  -.05664542
 C     .07980755   .13340211   .02953898
 C    -.07404013   .00353766  -.08204322
 C     .01690672   .28331486  -.11202107
 C     .09604959   .42540759  -.08820581
 C    -.05407325   .29873613  -.19721161
 N     .15527728   .54806354  -.07255596
 N    -.10961353   .32450801  -.26710136
 F     .15754848   .26049158   .05951632
 F    -.14945035   .00633034  -.15978925
 C    -.00761563  -.14543145   .05664542
 C    -.07980755  -.13340211  -.02953898
 C     .07404013  -.00353766   .08204322
 C    -.01690672  -.28331486   .11202107
 C    -.09604959  -.42540759   .08820581
 C     .05407325  -.29873613   .19721161
 N    -.15527728  -.54806354   .07255596
 N     .10961353  -.32450801   .26710136
 F    -.15754848  -.26049158  -.05951632
 F     .14945035  -.00633034   .15978925
