# triptycene3F cryst optimized by PBE-D3paw600, SG=P-1, nm=4, orbs=[[1,3],[2,4]]
data_nolabel
_cell_length_a     14.25803618
_cell_length_b     20.53249574
_cell_length_c     20.77020940
_cell_angle_alpha  60.42926277
_cell_angle_beta   72.52953490
_cell_angle_gamma  85.47987887
_cell_formula_units_Z  4
_symmetry_space_group_name_H-M  'P-1'
loop_
_symmetry_equiv_pos_as_xyz
'x,y,z'
'-x,-y,-z'
loop_
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
  C     .35391173   .22276897   .22249480
  H     .43460548   .22392075   .20658389
  C     .16125137   .21977610   .26165295
  H     .08063274   .21843952   .27787496
  C     .31057128   .20356943   .17464154
  C     .20490113   .20181125   .19630877
  C     .15328946   .18738379   .15819554
  C     .20434695   .17430747   .09560926
  C     .15364837   .16025520   .05491594
  C     .20415770   .14849649  -.00714904
  C     .15502935   .13360284  -.04919854
  C     .20487098   .12143492  -.10942446
  C     .30961192   .12417422  -.13190860
  C     .35996968   .13884415  -.09291832
  C     .31072544   .15109830  -.02981322
  C     .36146224   .16518891   .01086656
  C     .31093259   .17653153   .07320975
  C     .36192757   .19117416   .11496831
  H     .07310380   .18663145   .17424275
  H     .07331295   .15819848   .07217514
  F     .05470408   .13056460  -.02880295
  F     .15635592   .10675770  -.14812977
  F     .35703270   .11241500  -.19148866
  F     .45997511   .14130735  -.11522843
  H     .44177725   .16822297  -.00707442
  H     .44231688   .19363575   .09717332
  C     .31621416   .29793602   .21173763
  C     .21056605   .29615116   .23336769
  C     .16364018   .35844716   .22860172
  C     .21967333   .42647348   .20191344
  C     .17401742   .49123426   .19633669
  C     .22943430   .55786487   .16961969
  C     .18476151   .62443960   .16287165
  C     .24002050   .68938078   .13649901
  C     .34468504   .69122251   .11432303
  C     .39067708   .62827169   .11958673
  C     .33598780   .55973662   .14744190
  C     .38169498   .49489492   .15341541
  C     .32627765   .42835438   .17988599
  C     .37245712   .36207660   .18567801
  H     .08322496   .35699513   .24535482
  H     .09377228   .49008310   .21273246
  F     .08496711   .62399943   .18291098
  F     .19739219   .75228232   .13067277
  F     .39717027   .75618689   .08778184
  F     .49075194   .63208313   .09701903
  H     .46188317   .49671338   .13641688
  H     .45281573   .36344592   .17001514
  C     .30437910   .16514600   .30703400
  C     .19878541   .16364316   .32852998
  C     .14220204   .11476482   .40229260
  C     .18797774   .06366273   .45881447
  C     .13216600   .01208910   .53446953
  C     .17775375  -.03801532   .58936686
  C     .12321726  -.09119118   .66629839
  C     .16846131  -.13944833   .71998907
  C     .27308923  -.13709767   .69928712
  C     .32820295  -.08646743   .62544688
  C     .28422564  -.03602878   .56797224
  C     .33996870   .01532666   .49229963
  C     .29460363   .06508909   .43706153
  C     .35111639   .11758318   .35965900
  H     .06183537   .11351804   .41868463
  H     .05189177   .01114158   .55135094
  F     .02308049  -.09478062   .68744097
  F     .11522794  -.18979012   .79297708
  F     .31594123  -.18492213   .75310234
  F     .42814324  -.08453689   .60721893
  H     .42009583   .01673406   .47619797
  H     .43141805   .11866334   .34335695
  C     .35993035  -.11028890  -.11327024
  H     .44012989  -.11156688  -.12615970
  C     .16858078  -.10593931  -.08288722
  H     .08860581  -.10397671  -.07042964
  C     .31428702  -.08722195  -.05184838
  C     .20916229  -.08551806  -.03470659
  C     .15502713  -.06973055   .02188128
  C     .20294214  -.05523953   .06535400
  C     .14921752  -.04301928   .12649733
  C     .19638501  -.03074117   .17025155
  C     .14387623  -.02072611   .23426076
  C     .19097305  -.01038913   .27765655
  C     .29557976  -.00798339   .25778591
  C     .34899376  -.01662212   .19588967
  C     .30281264  -.02902754   .15063968
  C     .35657086  -.04074525   .08921079
  C     .30926187  -.05486586   .04670273
  C     .36310210  -.07105148  -.01321843
  H     .07494019  -.06992416   .03588684
  H     .06902727  -.04423563   .14101190
  F     .04374272  -.02216053   .25381707
  F     .14049966  -.00286723   .33955741
  F     .34039459   .00260290   .30112086
  F     .44894089  -.01346901   .17778729
  H     .43644432  -.04094570   .07588852
  H     .44307614  -.07177679  -.02630048
  C     .30661501  -.18599972  -.08296386
  C     .20151051  -.18365598  -.06544407
  C     .14122746  -.24685494  -.03582143
  C     .18254482  -.31608536  -.02404123
  C     .12277658  -.38176653   .00638065
  C     .16397256  -.44874952   .01520695
  C     .10512807  -.51626568   .04612014
  C     .14629272  -.58005846   .04930191
  C     .25058414  -.58061265   .02406058
  C     .30983552  -.51777148  -.00177599
  C     .27014614  -.44997340  -.00804376
  C     .32989059  -.38498346  -.03591512
  C     .28873249  -.31801648  -.04440066
  C     .34888463  -.25129695  -.07284953
  H     .06117557  -.24533740  -.02122641
  H     .04278481  -.38065831   .02274734
  F     .00558864  -.51799434   .07371176
  F     .08953359  -.64342887   .07704242
  F     .28920209  -.64366162   .02689445
  F     .40931633  -.52032679  -.02296768
  H     .40981677  -.38686591  -.05111040
  H     .42874863  -.25375759  -.08646992
  C     .32905320  -.05506272  -.18424237
  C     .22413995  -.05270697  -.16735425
  C     .18287980  -.00513153  -.22392695
  C     .24452270   .04382494  -.30068694
  C     .20474629   .09475226  -.35929557
  C     .26567762   .14380682  -.43389563
  C     .22705741   .19711170  -.49376057
  C     .28753257   .24568772  -.56635716
  C     .39160081   .24253382  -.58360734
  C     .43170556   .19180242  -.52732320
  C     .37163479   .14117955  -.45112723
  C     .41140438   .08966541  -.39277876
  C     .35051849   .04118950  -.31780246
  C     .39063247  -.01008927  -.25738670
  H     .10305394  -.00310867  -.21121921
  H     .12500109   .09670141  -.34663547
  F     .12795397   .20074037  -.47865416
  F     .25047502   .29719356  -.62234764
  F     .44909620   .29039102  -.65588952
  F     .53130721   .19045952  -.54485661
  H     .49124017   .08780090  -.40587717
  H     .47054031  -.01148292  -.27016288
  C     .64608827  -.22276897  -.22249480
  H     .56539452  -.22392075  -.20658389
  C     .83874863  -.21977610  -.26165295
  H     .91936726  -.21843952  -.27787496
  C     .68942872  -.20356943  -.17464154
  C     .79509887  -.20181125  -.19630877
  C     .84671054  -.18738379  -.15819554
  C     .79565305  -.17430747  -.09560926
  C     .84635163  -.16025520  -.05491594
  C     .79584230  -.14849649   .00714904
  C     .84497065  -.13360284   .04919854
  C     .79512902  -.12143492   .10942446
  C     .69038808  -.12417422   .13190860
  C     .64003032  -.13884415   .09291832
  C     .68927456  -.15109830   .02981322
  C     .63853776  -.16518891  -.01086656
  C     .68906741  -.17653153  -.07320975
  C     .63807243  -.19117416  -.11496831
  H     .92689620  -.18663145  -.17424275
  H     .92668705  -.15819848  -.07217514
  F     .94529592  -.13056460   .02880295
  F     .84364408  -.10675770   .14812977
  F     .64296730  -.11241500   .19148866
  F     .54002489  -.14130735   .11522843
  H     .55822275  -.16822297   .00707442
  H     .55768312  -.19363575  -.09717332
  C     .68378584  -.29793602  -.21173763
  C     .78943395  -.29615116  -.23336769
  C     .83635982  -.35844716  -.22860172
  C     .78032667  -.42647348  -.20191344
  C     .82598258  -.49123426  -.19633669
  C     .77056570  -.55786487  -.16961969
  C     .81523849  -.62443960  -.16287165
  C     .75997950  -.68938078  -.13649901
  C     .65531496  -.69122251  -.11432303
  C     .60932292  -.62827169  -.11958673
  C     .66401220  -.55973662  -.14744190
  C     .61830502  -.49489492  -.15341541
  C     .67372235  -.42835438  -.17988599
  C     .62754288  -.36207660  -.18567801
  H     .91677504  -.35699513  -.24535482
  H     .90622772  -.49008310  -.21273246
  F     .91503289  -.62399943  -.18291098
  F     .80260781  -.75228232  -.13067277
  F     .60282973  -.75618689  -.08778184
  F     .50924806  -.63208313  -.09701903
  H     .53811683  -.49671338  -.13641688
  H     .54718427  -.36344592  -.17001514
  C     .69562090  -.16514600  -.30703400
  C     .80121459  -.16364316  -.32852998
  C     .85779796  -.11476482  -.40229260
  C     .81202226  -.06366273  -.45881447
  C     .86783400  -.01208910  -.53446953
  C     .82224625   .03801532  -.58936686
  C     .87678274   .09119118  -.66629839
  C     .83153869   .13944833  -.71998907
  C     .72691077   .13709767  -.69928712
  C     .67179705   .08646743  -.62544688
  C     .71577436   .03602878  -.56797224
  C     .66003130  -.01532666  -.49229963
  C     .70539637  -.06508909  -.43706153
  C     .64888361  -.11758318  -.35965900
  H     .93816463  -.11351804  -.41868463
  H     .94810823  -.01114158  -.55135094
  F     .97691951   .09478062  -.68744097
  F     .88477206   .18979012  -.79297708
  F     .68405877   .18492213  -.75310234
  F     .57185676   .08453689  -.60721893
  H     .57990417  -.01673406  -.47619797
  H     .56858195  -.11866334  -.34335695
  C     .64006965   .11028890   .11327024
  H     .55987011   .11156688   .12615970
  C     .83141922   .10593931   .08288722
  H     .91139419   .10397671   .07042964
  C     .68571298   .08722195   .05184838
  C     .79083771   .08551806   .03470659
  C     .84497287   .06973055  -.02188128
  C     .79705786   .05523953  -.06535400
  C     .85078248   .04301928  -.12649733
  C     .80361499   .03074117  -.17025155
  C     .85612377   .02072611  -.23426076
  C     .80902695   .01038913  -.27765655
  C     .70442024   .00798339  -.25778591
  C     .65100624   .01662212  -.19588967
  C     .69718736   .02902754  -.15063968
  C     .64342914   .04074525  -.08921079
  C     .69073813   .05486586  -.04670273
  C     .63689790   .07105148   .01321843
  H     .92505981   .06992416  -.03588684
  H     .93097273   .04423563  -.14101190
  F     .95625728   .02216053  -.25381707
  F     .85950034   .00286723  -.33955741
  F     .65960541  -.00260290  -.30112086
  F     .55105911   .01346901  -.17778729
  H     .56355568   .04094570  -.07588852
  H     .55692386   .07177679   .02630048
  C     .69338499   .18599972   .08296386
  C     .79848949   .18365598   .06544407
  C     .85877254   .24685494   .03582143
  C     .81745518   .31608536   .02404123
  C     .87722342   .38176653  -.00638065
  C     .83602744   .44874952  -.01520695
  C     .89487193   .51626568  -.04612014
  C     .85370728   .58005846  -.04930191
  C     .74941586   .58061265  -.02406058
  C     .69016448   .51777148   .00177599
  C     .72985386   .44997340   .00804376
  C     .67010941   .38498346   .03591512
  C     .71126751   .31801648   .04440066
  C     .65111537   .25129695   .07284953
  H     .93882443   .24533740   .02122641
  H     .95721519   .38065831  -.02274734
  F     .99441136   .51799434  -.07371176
  F     .91046641   .64342887  -.07704242
  F     .71079791   .64366162  -.02689445
  F     .59068367   .52032679   .02296768
  H     .59018323   .38686591   .05111040
  H     .57125137   .25375759   .08646992
  C     .67094680   .05506272   .18424237
  C     .77586005   .05270697   .16735425
  C     .81712020   .00513153   .22392695
  C     .75547730  -.04382494   .30068694
  C     .79525371  -.09475226   .35929557
  C     .73432238  -.14380682   .43389563
  C     .77294259  -.19711170   .49376057
  C     .71246743  -.24568772   .56635716
  C     .60839919  -.24253382   .58360734
  C     .56829444  -.19180242   .52732320
  C     .62836521  -.14117955   .45112723
  C     .58859562  -.08966541   .39277876
  C     .64948151  -.04118950   .31780246
  C     .60936753   .01008927   .25738670
  H     .89694606   .00310867   .21121921
  H     .87499891  -.09670141   .34663547
  F     .87204603  -.20074037   .47865416
  F     .74952498  -.29719356   .62234764
  F     .55090380  -.29039102   .65588952
  F     .46869279  -.19045952   .54485661
  H     .50875983  -.08780090   .40587717
  H     .52945969   .01148292   .27016288
