# OPV5 cryst optimized by PBE-D3paw600
data_nolabel
_cell_length_a      15.78566423
_cell_length_b       7.43350431
_cell_length_c      32.88874762
_cell_angle_alpha   90
_cell_angle_beta   103.73894566
_cell_angle_gamma   90
_cell_formula_units_Z  6
_symmetry_space_group_name_H-M  'P21/a'
loop_
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
  C    -.01503393   .57542823  -.38390277
  C    -.01391804   .59478081  -.42591918
  C     .05146102   .51237621  -.44167373
  C     .11425921   .40612757  -.41532366
  C     .11306166   .38610472  -.37336250
  C     .04954963   .47275362  -.35654404
  C     .05593127   .45386482  -.31183353
  C     .00862651   .54208494  -.28865028
  C     .01719966   .52070808  -.24390494
  C    -.04540903   .60139546  -.22532109
  C    -.04197554   .58234960  -.18299550
  C     .02528188   .48221820  -.15667556
  C     .08793692   .40169158  -.17526982
  C     .08440274   .42051783  -.21758860
  C     .03454778   .46066376  -.11197945
  C    -.01424767   .54192351  -.08835571
  C    -.00464267   .51986695  -.04365412
  C    -.06734983   .59882164  -.02482847
  C     .06328618   .42067152  -.01751737
  C    -.06328618   .57932848   .01751737
  C     .06734983   .40117836   .02482847
  C     .00464267   .48013305   .04365412
  C     .01424767   .45807649   .08835571
  C    -.03454778   .53933624   .11197945
  C    -.08440274   .57948217   .21758860
  C    -.08793692   .59830842   .17526982
  C    -.02528188   .51778180   .15667556
  C     .04197554   .41765040   .18299550
  C     .04540903   .39860454   .22532109
  C    -.01719966   .47929192   .24390494
  C    -.00862651   .45791506   .28865028
  C    -.05593127   .54613518   .31183353
  C    -.04954963   .52724638   .35654404
  C    -.11306166   .61389528   .37336250
  C    -.11425921   .59387243   .41532366
  C    -.05146102   .48762379   .44167373
  C     .01391804   .40521919   .42591918
  C     .01503393   .42457177   .38390277
  H    -.06580602   .64299327  -.37220202
  H    -.06392113   .67609879  -.44640481
  H     .05380569   .53141669  -.47424925
  H     .16495506   .34016979  -.42735292
  H     .16289029   .30488293  -.35278680
  H     .10629550   .35944098  -.29610778
  H    -.04207498   .63655620  -.30401778
  H    -.09806234   .67929950  -.24498358
  H    -.09189037   .64743902  -.17023599
  H     .14068600   .32407610  -.15558596
  H     .13450564   .35590530  -.23028778
  H     .08753996   .37094531  -.09672306
  H    -.06732643   .63153568  -.10355920
  H    -.12048736   .67599318  -.04435605
  H     .11331060   .35690987  -.03043213
  H    -.11331060   .64309013   .03043213
  H     .12048736   .32400682   .04435605
  H     .06732643   .36846432   .10355920
  H    -.08753996   .62905469   .09672306
  H    -.13450564   .64409470   .23028778
  H    -.14068600   .67592390   .15558596
  H     .09189037   .35256098   .17023599
  H     .09806234   .32070050   .24498358
  H     .04207498   .36344380   .30401778
  H    -.10629550   .64055902   .29610778
  H    -.16289029   .69511707   .35278680
  H    -.16495506   .65983021   .42735292
  H    -.05380569   .46858331   .47424925
  H     .06392113   .32390121   .44640481
  H     .06580602   .35700673   .37220202
  C     .08632041  -.08859968   .43396297
  C     .07701330  -.09622697   .47494283
  C     .13382715  -.00113824   .50692419
  C     .20161358   .09970817   .49769147
  C     .21128303   .10686092   .45667444
  C     .15333471   .01539127   .42387777
  C     .16578744   .03332628   .38162990
  C     .11247251  -.02755949   .34568364
  C     .12961740  -.01358089   .30428858
  C     .06900093  -.08513664   .26933486
  C     .08371444  -.08040401   .22940015
  C     .16028666  -.00187241   .22221963
  C     .22147828   .06707988   .25730637
  C     .20664312   .06269837   .29712582
  C     .17864013   .01617657   .18127468
  C     .12594691  -.03319949   .14402339
  C     .14616515  -.01722486   .10339936
  C     .08672452  -.08692819   .06778778
  C     .22404925   .05946402   .09729795
  C     .10344971  -.08109884   .02830701
  C     .24081863   .06507679   .05783479
  C     .18086712  -.00260827   .02213173
  C     .20049408   .01682465  -.01853289
  C     .14832015  -.03245119  -.05593943
  C     .12518125  -.07843758  -.17174283
  C     .10877528  -.08501826  -.13218953
  C     .16847088  -.01597848  -.09657348
  C     .24636078   .06037712  -.10271277
  C     .26288558   .06631241  -.14224135
  C     .20259392  -.00021135  -.17794402
  C     .22231262   .01895924  -.21866062
  C     .16949838  -.02550090  -.25619299
  C     .19131524  -.01314603  -.29673024
  C     .13265414  -.08425112  -.33228032
  C     .15317323  -.08820451  -.37123757
  C     .23290299  -.01968601  -.37566249
  C     .29088388   .05573698  -.34096153
  C     .27045285   .05991839  -.30208942
  H     .04120817  -.16422955   .40971182
  H     .02452608  -.17633252   .48203120
  H     .12467230  -.00572187   .53872602
  H     .24703748   .17365949   .52220664
  H     .26417663   .18583175   .44952558
  H     .22513731   .10495670   .37972195
  H     .05182473  -.09635981   .34690429
  H     .00973455  -.14802824   .27414169
  H     .03501423  -.13829663   .20357800
  H     .28119194   .12811570   .25258093
  H     .25570522   .11918518   .32296112
  H     .24172880   .07739534   .18149701
  H     .06282684  -.09485144   .14362335
  H     .02666775  -.14905703   .07178429
  H     .27192053   .11613884   .12362131
  H     .05553148  -.13775045   .00201073
  H     .30098699   .12670620   .05386151
  H     .26360178   .07874026  -.01795107
  H     .08524259  -.09459248  -.05648017
  H     .07718370  -.13494323  -.19803364
  H     .04881707  -.14738958  -.12813722
  H     .29445833   .11627505  -.07637063
  H     .32317904   .12728197  -.14622808
  H     .28660986   .07562800  -.21785187
  H     .10519700  -.08247538  -.25706388
  H     .07105097  -.14103491  -.32881811
  H     .10682416  -.14697188  -.39786861
  H     .25017850  -.02373088  -.40584800
  H     .35241417   .11256045  -.34433930
  H     .31671613   .12005523  -.27566888
