# carbazoleNO2 cryst optimized by PBE-D3paw600
data_nolabel
_cell_length_a     14.82243788
_cell_length_b      7.36728093
_cell_length_c     17.27755861
_cell_angle_alpha   90
_cell_angle_beta    90
_cell_angle_gamma   90
_cell_formula_units_Z  8
_symmetry_space_group_name_H-M   Pbca
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x+1/2,y+1/2,z
1-x,-y,-z
x+1/2,-y+1/2,-z
-x+1/2,-y,z+1/2
x,-y+1/2,z+1/2
x+1/2,y,-z+1/2
1-x,y+1/2,-z+1/2
loop_
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
  C     .29980321  -.27716199   .20033442
  C     .39224313  -.28963063   .21582214
  C     .45713074  -.23928743   .16089192
  C     .43094021  -.17566185   .08828907
  C     .33912367  -.16050837   .07160211
  C     .27433456  -.21096525   .12794398
  H     .25022095  -.31784355   .24300697
  H     .41438929  -.33944277   .27210208
  H     .52832324  -.25095761   .17554750
  H     .48078424  -.14040054   .04445302
  C     .13399479  -.06329068  -.03765808
  C     .16633360   .00313144  -.10817383
  C     .25886561   .01649085  -.12358124
  C     .32206574  -.03597395  -.06825326
  C     .29147985  -.10073869   .00297262
  C     .19767730  -.11505503   .01743473
  H     .06219368  -.07232251  -.02677807
  H     .11765875   .04664954  -.15161862
  H     .28163363   .07029191  -.17893730
  H     .39414700  -.02806432  -.08013051
  N     .18817616  -.18355079   .09391024
  N     .10709706  -.22472745   .12939847
  O     .11024364  -.27206106   .19815052
  O     .03778255  -.21164664   .08947370
