# dibenzoindigo cryst optimized by PBE-D3paw600
data_nolabel
_cell_length_a      4.73713022
_cell_length_b     27.78601540
_cell_length_c      6.15583102
_cell_angle_alpha   90
_cell_angle_beta    91.83160072
_cell_angle_gamma   90
_cell_formula_units_Z  2
_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-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
  N     .24162864   .02723704   .18635874
  H     .30051514   .01607585   .33911106
  C     .39639493   .01726431   .00613841
  C     .30586595   .05039230  -.17098702
  C     .10094826   .08262327  -.07246961
  C    -.04288682   .12251519  -.15119622
  H    -.00955237   .13570905  -.31530296
  C    -.23308432   .14660923  -.01570970
  C    -.38346074   .18818122  -.08751278
  C    -.27814226   .12830722   .20017891
  C    -.47758003   .15211245   .32996311
  C    -.12563782   .08764099   .27961928
  H    -.16273489   .07399788   .44205443
  C     .06478105   .06633963   .14550988
  O     .39144048   .04927933  -.36084966
  H    -.34803611   .20155063  -.25102793
  C    -.57175483   .21091406   .04450350
  H    -.68829841   .24243594  -.01449438
  C    -.61955810   .19246710   .25467564
  H    -.77204946   .21008190   .35715751
  H    -.51992918   .13702068   .48922442
  N     .75837136  -.02723704  -.18635874
  H     .69948486  -.01607585  -.33911106
  C     .60360507  -.01726431  -.00613841
  C     .69413405  -.05039230   .17098702
  C     .89905174  -.08262327   .07246961
  C    1.04288682  -.12251519   .15119622
  H    1.00955237  -.13570905   .31530296
  C    1.23308432  -.14660923   .01570970
  C    1.38346074  -.18818122   .08751278
  C    1.27814226  -.12830722  -.20017891
  C    1.47758003  -.15211245  -.32996311
  C    1.12563782  -.08764099  -.27961928
  H    1.16273489  -.07399788  -.44205443
  C     .93521895  -.06633963  -.14550988
  O     .60855952  -.04927933   .36084966
  H    1.34803611  -.20155063   .25102793
  C    1.57175483  -.21091406  -.04450350
  H    1.68829841  -.24243594   .01449438
  C    1.61955810  -.19246710  -.25467564
  H    1.77204946  -.21008190  -.35715751
  H    1.51992918  -.13702068  -.48922442
