# pyrene cryst optimized by PBE-D3paw600
data_nolabel
_cell_length_a     12.27034925
_cell_length_b      9.97410033
_cell_length_c      8.24410580
_cell_angle_alpha   90
_cell_angle_beta    96.3077598
_cell_angle_gamma   90
_cell_formula_units_Z  4
_symmetry_space_group_name_H-M   P21/a
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
-x+1/2,y+1/2,-z
x+1/2,-y+1/2,z
loop_
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
  C     .14016712  -.10889304   .11187202
  C     .07359641  -.15810449  -.02777564
  C     .13680960  -.17229450   .26689685
  C     .00253634  -.27014167  -.01301426
  C     .07727418  -.09501509  -.18288376
  C     .21018356   .00408760   .09743004
  C     .20484423  -.12333143   .40226814
  C     .06334901  -.28288668   .27826247
  C    -.00083591  -.32979216   .14446132
  C    -.06237202  -.31736096  -.15249871
  C     .01073702  -.14590891  -.31872484
  C     .14803351   .01825128  -.19358740
  C     .21126293   .06594781  -.05923649
  C     .27526629   .05100210   .23702678
  C     .27274765  -.01290443   .38702278
  C    -.05758266  -.25574839  -.30341115
  H     .32384201   .02415357   .49422187
  H     .20300578  -.17216090   .52031723
  H     .05860764  -.32842361   .39762582
  H    -.05686139  -.41327638   .15575241
  H    -.11717877  -.40212450  -.14097389
  H    -.10844106  -.29271513  -.41077558
  H     .01295391  -.09805898  -.43714552
  H     .14973544   .06720005  -.31166975
  H     .26349098   .15325694  -.06901564
  H     .32796329   .13795431   .22638545
