# hexacene cryst optimized by PBE-D3paw900, orbs=[[1],[2]]
data_nolabel
_cell_length_a                   6.35444946
_cell_length_b                   7.43456936
_cell_length_c                  16.28819345
_cell_angle_alpha                97.265975
_cell_angle_beta                 91.2451639
_cell_angle_gamma                96.0534022
_cell_formula_units_Z            2
_symmetry_space_group_name_H-M   P-1
loop_
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
 C     .59684509   .47637750   .51901961
 C     .74090910   .38698978   .46852785
 C     .70380814   .34198127   .38276884
 C     .84780761   .25183436   .33199341
 C     .81006846   .20745780   .24670042
 C     .95413311   .11473633   .19509502
 C     .91341421   .07250081   .11135336
 C     .72649916   .12136638   .07400001
 C     .58291337   .20943735   .12144542
 C     .61813102   .25545667   .20885018
 C     .47447376   .34456832   .25846595
 C     .51060903   .38949141   .34476526
 C     .36648078   .47856399   .39502693
 C     .40315491   .52362250   .48098039
 C     .25909090   .61301022   .53147215
 C     .29619186   .65801873   .61723116
 C     .15219239   .74816564   .66800659
 C     .18993154   .79254220   .75329958
 C     .04586689   .88526367   .80490498
 C     .08658579   .92749919   .88864664
 C     .27350084   .87863362   .92599999
 C     .41708663   .79056265   .87855458
 C     .38186898   .74454333   .79114982
 C     .52552624   .65543168   .74153405
 C     .48939097   .61050859   .65523474
 C     .63351922   .52143601   .60497307
 H     .88550581   .35173698   .49688663
 H     .99229216   .21621358   .36032585
 H    1.09746730   .07786715   .22366662
 H    1.02434249  -.00032948   .07335454
 H     .69620892   .08794924   .00737853
 H     .43855355   .24605492   .09344249
 H     .33063467   .38083933   .22992579
 H     .22205720   .51397894   .36659168
 H     .11449419   .64826302   .50311337
 H     .00770784   .78378642   .63967415
 H    -.09746730   .92213285   .77633338
 H    -.02434249  1.00032948   .92664546
 H     .30379108   .91205076   .99262147
 H     .56144645   .75394508   .90655751
 H     .66936533   .61916067   .77007421
 H     .77794280   .48602106   .63340832
 C    -.10539177  -.04994025   .49239982
 C    -.25714505  -.02859101   .55345838
 C    -.21154988   .08550839   .62848701
 C    -.36290981   .10595837   .69018218
 C    -.31576735   .21766404   .76518615
 C    -.46727280   .23646773   .82834463
 C    -.41621168   .34532566   .90196820
 C    -.21098266   .44317026   .91676321
 C    -.06057992   .42951682   .85769102
 C    -.10624323   .31689715   .78029195
 C     .04421074   .29888520   .71945478
 C    -.00109579   .18521983   .64366223
 C     .15045950   .16456957   .58274416
 C     .10539177   .04994025   .50760018
 C     .25714505   .02859101   .44654162
 C     .21154988  -.08550839   .37151299
 C     .36290981  -.10595837   .30981782
 C     .31576735  -.21766404   .23481385
 C     .46727280  -.23646773   .17165537
 C     .41621168  -.34532566   .09803180
 C     .21098266  -.44317026   .08323679
 C     .06057992  -.42951682   .14230898
 C     .10624323  -.31689715   .21970805
 C    -.04421074  -.29888520   .28054522
 C     .00109579  -.18521983   .35633777
 C    -.15045950  -.16456957   .41725584
 H    -.41447748  -.10312737   .54216602
 H    -.52022220   .03134625   .67896569
 H    -.62422396   .16159463   .81705722
 H    -.53327567   .35705772   .94972421
 H    -.17317133   .52970737   .97553003
 H     .09621813   .50507807   .86871793
 H     .20164586   .37318176   .73089050
 H     .30790436   .23883110   .59414953
 H     .41447748   .10312737   .45783398
 H     .52022220  -.03134625   .32103431
 H     .62422396  -.16159463   .18294278
 H     .53327567  -.35705772   .05027579
 H     .17317133  -.52970737   .02446997
 H    -.09621813  -.50507807   .13128207
 H    -.20164586  -.37318176   .26910950
 H    -.30790436  -.23883110   .40585047
