# carbazoleNO2b cryst optimized by PBE-D3paw600
data_nolabel
_cell_length_a     10.50036059
_cell_length_b      5.32139953
_cell_length_c     17.41124220
_cell_angle_alpha   90
_cell_angle_beta    99.66771381
_cell_angle_gamma   90
_cell_formula_units_Z  4
_symmetry_space_group_name_H-M   P21/n
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1-x,-y,-z
x+1/2,-y+1/2,z+1/2
-x+3/2,y+1/2,-z+1/2
loop_
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
  C     .58657119  -.09725870  -.19723411
  C     .60745581   .05920997  -.25819721
  C     .53001512   .27235502  -.27918073
  C     .42768619   .33180931  -.24061489
  C     .40342074   .17542187  -.18005188
  C     .48468995  -.03560903  -.15864745
  H     .64664053  -.26133724  -.18013386
  H     .68500853   .01356596  -.29024978
  H     .55049142   .39422334  -.32596480
  H     .36861721   .49752511  -.25710501
  C     .26529433  -.07775772  -.01780880
  C     .15993890   .07934142  -.01226884
  C     .12808138   .27685948  -.06437025
  C     .20314447   .32776150  -.12206290
  C     .30950320   .17711880  -.12788326
  C     .34085181  -.03227344  -.07610972
  N     .29422837  -.28273387   .03574861
  O     .39361469  -.40909161   .03075826
  O     .22178718  -.32879318   .08368168
  H     .10472887   .04181792   .03401717
  H     .04402561   .39288159  -.06025149
  H     .17723425   .48378060  -.16225378
  N     .44461771  -.15569962  -.09587427
  H     .48801155  -.30960650  -.06798947
