# PDI-FCN2 cryst optimized by PBE-D3paw600
data_nolabel
_cell_length_a      5.29780400
_cell_length_b      7.77736109
_cell_length_c     18.76175913
_cell_angle_alpha   93.11986822
_cell_angle_beta    96.39760519
_cell_angle_gamma  104.27841214
_cell_formula_units_Z  1
_symmetry_space_group_name_H-M  'P-1'
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1-x,1-y,1-z
loop_
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
  C     .38351314   .68431275   .23785031
  C     .83227272   .86212892   .28773462
  C     .36235156   .59963363   .30647379
  C     .79567608   .78111277   .35659337
  C     .14277444   .46382987   .31257297
  C     .56336414   .65267656   .36550570
  C     .99801326   .83090752   .41243858
  C     .11582874   .38527694   .37728154
  C     .53425804   .57698818   .43311297
  C     .97271498   .75785186   .47923414
  C     .29873815   .44242708   .43905175
  C     .73985525   .63333425   .49210777
  N     .62514693   .80404233   .23153837
  O     .20260195   .65230686   .18807445
  O    1.03302748   .97460324   .27932941
  C    1.20500968   .82011090   .52927046
  N    1.40654169   .87974714   .56493749
  H    -.00697191   .41759378   .26631075
  H    1.17919670   .92735620   .40482989
  H    -.05537952   .27565144   .37790744
  C     .66595918   .87465625   .16223330
  H     .55543618   .77416001   .11949877
  H     .87667354   .90216460   .15831433
  C     .57284513  1.04560754   .15277703
  F     .31778575  1.00522589   .11948670
  F     .57893021  1.13652588   .21823798
  C     .74612956  1.17521257   .10633469
  F     .98698973  1.24347559   .14547215
  F     .77752641  1.07984882   .04580982
  C     .64062631  1.33584974   .08105048
  F     .82682533  1.44747861   .05022158
  F     .42337788  1.28033456   .03208669
  F     .58042616  1.42697266   .13772493
