# fluorene8 cryst optimized by PBE-D3paw900, orbs=[[1,4],[2,5],[3,6]]
data_nolabel
_cell_length_a     13.71493570
_cell_length_b     14.23099954
_cell_length_c     21.50812090
_cell_angle_alpha  82.94475759
_cell_angle_beta   71.04968553
_cell_angle_gamma  70.69378849
_cell_formula_units_Z  6
_symmetry_space_group_name_H-M  P-1
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1-x,1-y,-z
loop_
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
  C     .31207912  -.02127567   .30051530
  C     .37757403  -.02437704   .33947731
  C     .33085554   .00734185   .40461152
  C     .21836595   .04235128   .43214418
  C     .15307028   .04554930   .39326833
  C     .19991864   .01383086   .32745385
  H     .34935230  -.04607674   .24974359
  H     .46561148  -.05137930   .31888758
  H     .38250358   .00567443   .43425203
  H     .18299544   .06704935   .48290228
  C    -.09782160   .09979284   .35111061
  C    -.18011700   .14161073   .40801771
  C    -.15506094   .15147607   .46449795
  C    -.04742197   .12094650   .46497062
  C     .03485023   .08022683   .40797942
  C     .00949541   .06907392   .35126308
  H    -.11832066   .09311696   .30718931
  H    -.26434838   .16759694   .40814074
  H    -.22023044   .18282754   .50863767
  H    -.02834446   .12873313   .50912465
  C     .11228149   .02443321   .29558185
  C     .12168185   .09410249   .23425509
  H     .05646602   .09772859   .21373527
  H     .19837666   .05850260   .19645457
  C     .11732190   .19924330   .24568358
  H     .18185412   .19565637   .26665572
  H     .04033942   .23583982   .28278485
  C     .13026674   .26188419   .18237943
  H     .06489107   .26729457   .16144411
  H     .20604800   .22305955   .14526106
  C     .13098778   .36622871   .19147764
  H     .19384273   .36051669   .21451509
  H     .05341007   .40698316   .22667755
  C     .15059770   .42644523   .12741210
  H     .09131416   .42727249   .10262727
  H     .23101589   .38863567   .09346809
  C     .14212631   .53355525   .13720605
  H     .20182148   .53449153   .16108891
  H     .06242916   .56957088   .17197816
  C     .15740250   .59477066   .07339215
  H     .09712225   .59305156   .05027624
  H     .23727399   .55834688   .03857222
  C     .14637021   .70264477   .08301440
  H     .20756439   .70723769   .10414995
  H     .06639622   .74068330   .11660639
  H     .15572189   .74528229   .03639708
  C     .11668708  -.07763960   .27468985
  H     .18866245  -.10221265   .23145334
  H     .04602641  -.06605883   .25742330
  C     .12050612  -.15991622   .32727881
  H     .05006899  -.13584375   .37136667
  H     .19252956  -.17243246   .34320745
  C     .12345431  -.25779870   .30331016
  H     .18800727  -.27717250   .25605484
  H     .04704110  -.24777525   .29272602
  C     .14172717  -.34377989   .35248579
  H     .08166434  -.32159323   .40107306
  H     .22125025  -.35736183   .35983883
  C     .13479170  -.44031059   .33267569
  H     .19911601  -.46704367   .28627977
  H     .05775052  -.42480244   .32146107
  C     .14167432  -.52161359   .38589837
  H     .08123419  -.49085184   .43269065
  H     .22056149  -.54137748   .39523790
  C     .12305403  -.61538908   .37106812
  H     .18935898  -.65275038   .32830757
  H     .04880838  -.59413582   .35609746
  C     .11384758  -.68804557   .42944815
  H     .04987612  -.65153873   .47331108
  H     .18959344  -.71621772   .44242157
  H     .09476330  -.75232755   .41903370
  C     .62763330   .37031978   .09080048
  C     .51682754   .39967426   .09701194
  C     .43888117   .43448042   .15681752
  C     .46998829   .44110914   .21139179
  C     .58044044   .41257586   .20507562
  C     .65948850   .37699673   .14482075
  H     .68757033   .34238702   .04406400
  H     .49103367   .39473119   .05501786
  H     .35314198   .45580426   .16081189
  H     .40899645   .46744380   .25814919
  C     .82030960   .35994767   .25840530
  C     .77930384   .38506655   .32485039
  C     .66752886   .42367180   .35488109
  C     .59472466   .43634563   .31945542
  C     .63573601   .41032389   .25331357
  C     .74847958   .37313333   .22270197
  H     .90755563   .33017424   .23531759
  H     .83440230   .37498172   .35367035
  H     .63810226   .44380369   .40647537
  H     .50751140   .46546763   .34309296
  C     .77343634   .35032495   .15084007
  C     .83876944   .23937740   .13643798
  H     .91881313   .22590452   .14300570
  H     .85469368   .22656164   .08402983
  C     .78410065   .16611261   .17880519
  H     .70602854   .17859603   .17010105
  H     .76414487   .18189633   .23116800
  C     .85133297   .05703973   .16639562
  H     .92725788   .04172382   .17886143
  H     .87660438   .04164959   .11347314
  C     .78966863  -.01385654   .20546733
  H     .71692343  -.00127229   .19016952
  H     .75928841   .00468888   .25808929
  C     .85726158  -.12320254   .19731448
  H     .92840217  -.13583147   .21440404
  H     .89029657  -.14071480   .14448637
  C     .79585680  -.19559531   .23380353
  H     .72740966  -.18711340   .21499128
  H     .75992168  -.17673868   .28627754
  C     .86961220  -.30331165   .22672012
  H     .93988399  -.30878608   .24290174
  H     .90298218  -.32142721   .17405889
  C     .81564543  -.37971409   .26461672
  H     .74637149  -.37800635   .24898447
  H     .78529524  -.36590988   .31764685
  H     .87228881  -.45573602   .25727015
  C     .83976671   .41508546   .10479113
  H     .86696856   .38774295   .05437696
  H     .91396495   .40107912   .11880513
  C     .78069091   .52670853   .10537513
  H     .74470930   .55275878   .15643293
  H     .71236405   .54098092   .08555294
  C     .85434628   .58743667   .06567608
  H     .89368541   .55900866   .01518162
  H     .92067898   .57589788   .08698045
  C     .79465691   .69875443   .06289299
  H     .75548108   .72732185   .11336941
  H     .72802145   .70983956   .04192175
  C     .86770323   .75985223   .02276791
  H     .90581779   .73134446  -.02776695
  H     .93505193   .74830137   .04319053
  C     .80807497   .87120882   .01999470
  H     .77326547   .90116846   .07019010
  H     .73847760   .88204768   .00192977
  C     .87961604   .93121683  -.02381436
  H     .91691579   .89853729  -.07315087
  H     .94763857   .92327660  -.00478062
  C     .81832380  1.04138118  -.02983646
  H     .78229439  1.07728485   .01838828
  H     .75164891  1.05125613  -.05031423
  H     .87177166  1.08205880  -.06215455
  C     .37759995   .46589778   .48222484
  C     .29115186   .55488984   .49216711
  C     .18544804   .55504666   .52691801
  C     .16395541   .46607557   .55140093
  C     .24973433   .37710679   .54068071
  C     .35679952   .37703333   .50664256
  H     .46000054   .46705121   .45626395
  H     .30619637   .62505002   .47324575
  H     .11974311   .62533347   .53470911
  H     .08155122   .46629667   .57837878
  C     .38427611   .11006649   .55209392
  C     .30010301   .07017347   .58516899
  C     .19248836   .13197868   .60529864
  C     .16743508   .23458811   .59320307
  C     .25144769   .27438140   .56019033
  C     .35980503   .21201591   .53923540
  H     .46796087   .06141627   .53680880
  H     .31807611  -.00966816   .59537242
  H     .12820998   .09925623   .63070425
  H     .08367250   .28259641   .60917496
  C     .43612964   .27209144   .50371139
  C     .49878940   .23654874   .43244528
  H     .54854669   .15831246   .43532675
  H     .55606630   .27910567   .40988350
  C     .42845660   .24421308   .38868385
  H     .38394610   .32305055   .38224104
  H     .36644251   .20735169   .41330293
  C     .49343478   .19803187   .32146027
  H     .53679183   .11868143   .32807403
  H     .55661536   .23356691   .29648800
  C     .42292608   .20619694   .27757933
  H     .38108783   .28538425   .26983421
  H     .35910152   .17173459   .30320285
  C     .48748287   .15766161   .21103662
  H     .53370373   .07975646   .21891709
  H     .54801977   .19540230   .18461462
  C     .41824321   .15962741   .16776933
  H     .37233995   .23751869   .15974998
  H     .35726149   .12224253   .19411270
  C     .48381357   .11088451   .10124254
  H     .53188208   .03362527   .10894393
  H     .54315655   .14979814   .07456682
  C     .41250797   .11144081   .05946984
  H     .36340541   .18778630   .05135340
  H     .35595764   .06884478   .08376568
  H     .46036400   .07895943   .01097727
  C     .51887649   .26565063   .54013359
  H     .56499821   .31698848   .51473141
  H     .57784535   .19018281   .53401714
  C     .46846202   .28895155   .61310963
  H     .42755400   .23359160   .63780741
  H     .40442310   .36146048   .62002765
  C     .54995190   .28889704   .64739776
  H     .58150348   .35239907   .62945948
  H     .62037856   .22106112   .63468061
  C     .50018306   .29370979   .72195481
  H     .46576794   .23169485   .73900761
  H     .43117421   .36251168   .73488896
  C     .57973693   .28872317   .75877185
  H     .61273474   .35170332   .74318976
  H     .64956341   .22080439   .74468564
  C     .52901980   .28969836   .83320578
  H     .49251993   .22877334   .84859961
  H     .46142513   .35925154   .84720908
  C     .60889205   .27999632   .87091143
  H     .64475860   .34113545   .85543218
  H     .67672312   .21037325   .85727614
  C     .55588985   .28186568   .94511851
  H     .52000298   .22118070   .96172102
  H     .49027296   .35236571   .95951982
  H     .61414389   .27387109   .97189448
