# TCNQ cryst optimized by PBE-D3paw900
data_nolabel
_cell_length_a      8.88437012
_cell_length_b      6.91831354
_cell_length_c     16.43419947
_cell_angle_alpha   90
_cell_angle_beta    97.98993923
_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     .12062535  -.05555834   .06077212
  C     .15087591   .02572881  -.01588765
  C    -.03469424  -.07934112   .07439836
  C     .24004893  -.10957584   .12098862
  C     .39407944  -.08511034   .10951464
  C     .21443818  -.18830745   .19746526
  N     .52086603  -.06547116   .09941270
  N     .19374189  -.25233560   .26076004
  H     .26800879   .04343544  -.02752019
  H    -.05941179  -.14084022   .13219972
  C    -.12062535   .05555834  -.06077212
  C    -.15087591  -.02572881   .01588765
  C     .03469424   .07934112  -.07439836
  C    -.24004893   .10957584  -.12098862
  C    -.39407944   .08511034  -.10951464
  C    -.21443818   .18830745  -.19746526
  N    -.52086603   .06547116  -.09941270
  N    -.19374189   .25233560  -.26076004
  H    -.26800879  -.04343544   .02752019
  H     .05941179   .14084022  -.13219972
