# PDI cryst optimized by PBE-D3paw900
data_nolabel
_cell_length_a                   4.82591713
_cell_length_b                  14.84955414
_cell_length_c                  10.79351499
_cell_angle_alpha                90
_cell_angle_beta                 90.9320168
_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
 N     .82881488  -.05700582   .36811190
 C     .78603487  -.12594089   .28317946
 C     .68348832   .02263476   .37405744
 C     .56987065  -.11080727   .18787592
 C     .46488686   .03671885   .27973189
 C     .52150438  -.17509018   .09651214
 C     .41367677  -.02997269   .18794627
 C     .31203611   .11596736   .27846402
 C     .31965469  -.16088621   .00476537
 C     .20588048  -.01513285   .09431179
 C     .10780929   .13054574   .18776897
 C     .15983664  -.08226988   .00135471
 C     .05088288   .06689097   .09512044
 N    -.82881488   .05700582  -.36811190
 C    -.78603487   .12594089  -.28317946
 C    -.68348832  -.02263476  -.37405744
 C    -.56987065   .11080727  -.18787592
 C    -.46488686  -.03671885  -.27973189
 C    -.52150438   .17509018  -.09651214
 C    -.41367677   .02997269  -.18794627
 C    -.31203611  -.11596736  -.27846402
 C    -.31965469   .16088621  -.00476537
 C    -.20588048   .01513285  -.09431179
 C    -.10780929  -.13054574  -.18776897
 C    -.15983664   .08226988  -.00135471
 C    -.05088288  -.06689097  -.09512044
 O     .92749294  -.19549719   .29017234
 O     .74018624   .07924285   .45626499
 O    -.92749294   .19549719  -.29017234
 O    -.74018624  -.07924285  -.45626499
 H     .64581358  -.23641491   .09600436
 H     .29565591  -.21202495  -.06668321
 H     .35622456   .16723708   .34801135
 H    -.00720727   .19344325   .19025110
 H    -.64581358   .23641491  -.09600436
 H    -.29565591   .21202495   .06668321
 H    -.35622456  -.16723708  -.34801135
 H     .00720727  -.19344325  -.19025110
 H     .98701413  -.06685006   .43403710
 H    -.98701413   .06685006  -.43403710
