# pyrene cryst optimized by PBE-D3paw900
data_nolabel
_cell_length_a                  12.21592806
_cell_length_b                   9.99499752
_cell_length_c                   8.25188775
_cell_angle_alpha                90
_cell_angle_beta                 96.1374196
_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     .14019876  -.10889041   .11173768
 C     .07366396  -.15812904  -.02765036
 C     .13679881  -.17229813   .26645758
 C     .00255957  -.27016809  -.01289605
 C     .07743045  -.09507700  -.18248400
 C     .21020817   .00413000   .09732333
 C     .20489610  -.12340767   .40153491
 C     .06330855  -.28290346   .27783167
 C    -.00085032  -.32982518   .14428201
 C    -.06229296  -.31739071  -.15212228
 C     .01089568  -.14590393  -.31806737
 C     .14821564   .01817303  -.19315531
 C     .21134580   .06594543  -.05904602
 C     .27526520   .05103547   .23664255
 C     .27281636  -.01295742   .38632859
 C    -.05748126  -.25573887  -.30276481
 H     .32392625   .02411600   .49329806
 H     .20303683  -.17232189   .51932566
 H     .05861757  -.32856905   .39695736
 H    -.05678706  -.41344051   .15562767
 H    -.11709667  -.40221414  -.14057635
 H    -.10840803  -.29262407  -.40989412
 H     .01303313  -.09786464  -.43621292
 H     .15009319   .06705448  -.31102770
 H     .26363034   .15318557  -.06895792
 H     .32788960   .13808101   .22600143
