# hexacene cryst optimized by PBE-D3paw600, orbs=[[1],[2]]
data_nolabel
_cell_length_a                   6.36225487
_cell_length_b                   7.46461261
_cell_length_c                  16.32756546
_cell_angle_alpha                97.3238119
_cell_angle_beta                 91.3216932
_cell_angle_gamma                96.0540355
_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     .59676117   .47647983   .51901779
 C     .74062955   .38727384   .46867944
 C     .70339855   .34231754   .38306958
 C     .84718867   .25236797   .33244544
 C     .80937326   .20805322   .24730550
 C     .95330415   .11558329   .19585673
 C     .91258075   .07341647   .11225201
 C     .72575379   .12203270   .07489993
 C     .58230282   .20980653   .12219006
 C     .61758535   .25581198   .20945409
 C     .47413048   .34469565   .25891437
 C     .51037733   .38961849   .34506892
 C     .36644476   .47849662   .39518049
 C     .40323883   .52352017   .48098221
 C     .25937045   .61272616   .53132056
 C     .29660145   .65768246   .61693042
 C     .15281133   .74763203   .66755456
 C     .19062674   .79194678   .75269450
 C     .04669585   .88441671   .80414327
 C     .08741925   .92658353   .88774799
 C     .27424621   .87796730   .92510007
 C     .41769718   .79019347   .87780994
 C     .38241465   .74418802   .79054591
 C     .52586952   .65530435   .74108563
 C     .48962267   .61038151   .65493108
 C     .63355524   .52150338   .60481951
 H     .88508065   .35220124   .49702630
 H     .99144968   .21685533   .36078457
 H    1.09645264   .07889752   .22443648
 H    1.02333022   .00077336   .07435221
 H     .69555325   .08863796   .00839322
 H     .43802708   .24615765   .09419975
 H     .33047297   .38083571   .23039111
 H     .22218251   .51375590   .36676597
 H     .11491935   .64779876   .50297370
 H     .00855032   .78314467   .63921543
 H    -.09645264   .92110248   .77556352
 H    -.02333022   .99922664   .92564779
 H     .30444675   .91136204   .99160678
 H     .56197292   .75384235   .90580025
 H     .66952703   .61916429   .76960889
 H     .77781749   .48624410   .63323403
 C    -.10524539  -.04984787   .49238855
 C    -.25684337  -.02852830   .55326772
 C    -.21117649   .08541275   .62815389
 C    -.36235661   .10578893   .68967415
 C    -.31516652   .21725524   .76455227
 C    -.46651852   .23596398   .82753204
 C    -.41543904   .34456531   .90105661
 C    -.21038679   .44218169   .91590283
 C    -.06013735   .42861611   .85700600
 C    -.10585613   .31626868   .77970811
 C     .04437641   .29839124   .71903623
 C    -.00100783   .18494955   .64335888
 C     .15036704   .16436493   .58260481
 C     .10524539   .04984787   .50761145
 C     .25684337   .02852830   .44673228
 C     .21117649  -.08541275   .37184611
 C     .36235661  -.10578893   .31032585
 C     .31516652  -.21725524   .23544773
 C     .46651852  -.23596398   .17246796
 C     .41543904  -.34456531   .09894339
 C     .21038679  -.44218169   .08409717
 C     .06013735  -.42861611   .14299400
 C     .10585613  -.31626868   .22029189
 C    -.04437641  -.29839124   .28096377
 C     .00100783  -.18494955   .35664112
 C    -.15036704  -.16436493   .41739519
 H    -.41392594  -.10293638   .54196834
 H    -.51941119   .03125502   .67843378
 H    -.62325648   .16125867   .81619682
 H    -.53232256   .35627292   .94868500
 H    -.17264450   .52849564   .97457353
 H     .09649730   .50394267   .86809865
 H     .20158599   .37251102   .73049504
 H     .30758086   .23847050   .59401881
 H     .41392594   .10293638   .45803166
 H     .51941119  -.03125502   .32156622
 H     .62325648  -.16125867   .18380318
 H     .53232256  -.35627292   .05131500
 H     .17264450  -.52849564   .02542647
 H    -.09649730  -.50394267   .13190135
 H    -.20158599  -.37251102   .26950496
 H    -.30758086  -.23847050   .40598119
