# pentaceneN4O2 cryst optimized by PBE-D3paw600
data_nolabel
_cell_length_a      3.80830400
_cell_length_b      9.09625731
_cell_length_c     18.41129038
_cell_angle_alpha   90
_cell_angle_beta    91.32890416
_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
-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
  C    -.19565172   .07938642   .05784640
  C    -.11535484   .15156336  -.01290917
  N    -.22132614   .28976938  -.02151866
  C    -.15581290   .35594192  -.08566295
  C    -.25449734   .50446550  -.09710899
  C    -.19120544   .56941611  -.16319486
  C    -.03488903   .48991021  -.22032077
  C     .06691277   .34570640  -.21059536
  C     .01311689   .27581721  -.14310810
  N     .12228108   .13561477  -.13273264
  C     .06259195   .07426041  -.06881669
  C     .19565172  -.07938642  -.05784640
  C     .11535484  -.15156336   .01290917
  N     .22132614  -.28976938   .02151866
  C     .15581290  -.35594192   .08566295
  C     .25449734  -.50446550   .09710899
  C     .19120544  -.56941611   .16319486
  C     .03488903  -.48991021   .22032077
  C    -.06691277  -.34570640   .21059536
  C    -.01311689  -.27581721   .14310810
  N    -.12228108  -.13561477   .13273264
  C    -.06259195  -.07426041   .06881669
  O    -.37172035   .14135339   .10393677
  H    -.38443762   .56503876  -.05424089
  H    -.26625128   .68381399  -.17129280
  H     .01226045   .54239676  -.27246806
  H     .19287385   .28486434  -.25373605
  O     .37172035  -.14135339  -.10393677
  H     .38443762  -.56503876   .05424089
  H     .26625128  -.68381399   .17129280
  H    -.01226045  -.54239676   .27246806
  H    -.19287385  -.28486434   .25373605
