# pentaceneTIPS crystal optimized by PBE-D3paw600
data_nolabel
_cell_length_a      7.45128655
_cell_length_b      7.71121923
_cell_length_c     16.74804229
_cell_angle_alpha   89.56995161
_cell_angle_beta    79.17978608
_cell_angle_gamma   84.57660732
_cell_formula_units_Z  1
_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     .44670407  -.06217531   .08085269
  C     .31831649   .04593023   .04483974
  C     .13868218   .09276244   .08698440
  C     .01052879   .19523284   .05198168
  C    -.17167700   .24260279   .09496994
  C    -.29557965   .34174261   .05864528
  C    -.24497508   .39837370  -.02296199
  C    -.07156410   .35588073  -.06637904
  C     .06228689   .25371189  -.03086667
  C     .24067905   .20945127  -.07282957
  C     .37141563   .10769108  -.03746604
  H     .09884468   .04526469   .14864517
  H    -.21053625   .19675303   .15704409
  H    -.43441654   .37605036   .09211152
  H    -.34556772   .47709051  -.05064038
  H    -.03275395   .40026907  -.12867874
  H     .28100495   .25448937  -.13496634
  C     .39108275  -.12925287   .15917947
  C     .33879281  -.19264674   .22606326
  Si    .24850933  -.29387789   .32262696
  C     .32232694  -.53752785   .31278384
  H     .26810179  -.59454156   .37217098
  C     .23963643  -.62376126   .24752983
  H     .27985585  -.56342798   .18792687
  H     .08880856  -.61359091   .26180420
  H     .28796603  -.76325859   .24051856
  C     .53221930  -.57415442   .29627813
  H     .57318345  -.71532434   .29054259
  H     .59384850  -.52458020   .34520635
  H     .59415683  -.51399198   .23916767
  C     .35862972  -.19406823   .40298486
  H     .50680052  -.22063671   .37777545
  C     .32003006  -.28293027   .48582583
  H     .40192275  -.23416346   .52768661
  H     .35185186  -.42492118   .48106054
  H     .17514478  -.25743936   .51526032
  C     .31712730   .00417347   .41098285
  H     .17172244   .04111776   .43666886
  H     .34889202   .06859853   .35196714
  H     .39794531   .05826489   .45188858
  C    -.01215008  -.25638285   .33775399
  H    -.04273679  -.32605652   .28513205
  C    -.10608966  -.34267067   .41530964
  H    -.05396739  -.47991742   .41942705
  H    -.25530624  -.33846391   .41826110
  H    -.08604289  -.27525009   .47009853
  C    -.08805183  -.06537272   .33267626
  H    -.01501458  -.00060559   .27927657
  H    -.07622940   .00944984   .38670600
  H    -.23471880  -.05521912   .32884934
  C     .55329593   .06217531  -.08085269
  C     .68168351  -.04593023  -.04483974
  C     .86131782  -.09276244  -.08698440
  C     .98947121  -.19523284  -.05198168
  C    1.17167700  -.24260279  -.09496994
  C    1.29557965  -.34174261  -.05864528
  C    1.24497508  -.39837370   .02296199
  C    1.07156410  -.35588073   .06637904
  C     .93771311  -.25371189   .03086667
  C     .75932095  -.20945127   .07282957
  C     .62858437  -.10769108   .03746604
  H     .90115532  -.04526469  -.14864517
  H    1.21053625  -.19675303  -.15704409
  H    1.43441654  -.37605036  -.09211152
  H    1.34556772  -.47709051   .05064038
  H    1.03275395  -.40026907   .12867874
  H     .71899505  -.25448937   .13496634
  C     .60891725   .12925287  -.15917947
  C     .66120719   .19264674  -.22606326
  Si    .75149067   .29387789  -.32262696
  C     .67767306   .53752785  -.31278384
  H     .73189821   .59454156  -.37217098
  C     .76036357   .62376126  -.24752983
  H     .72014415   .56342798  -.18792687
  H     .91119144   .61359091  -.26180420
  H     .71203397   .76325859  -.24051856
  C     .46778070   .57415442  -.29627813
  H     .42681655   .71532434  -.29054259
  H     .40615150   .52458020  -.34520635
  H     .40584317   .51399198  -.23916767
  C     .64137028   .19406823  -.40298486
  H     .49319948   .22063671  -.37777545
  C     .67996994   .28293027  -.48582583
  H     .59807725   .23416346  -.52768661
  H     .64814814   .42492118  -.48106054
  H     .82485522   .25743936  -.51526032
  C     .68287270  -.00417347  -.41098285
  H     .82827756  -.04111776  -.43666886
  H     .65110798  -.06859853  -.35196714
  H     .60205469  -.05826489  -.45188858
  C    1.01215008   .25638285  -.33775399
  H    1.04273679   .32605652  -.28513205
  C    1.10608966   .34267067  -.41530964
  H    1.05396739   .47991742  -.41942705
  H    1.25530624   .33846391  -.41826110
  H    1.08604289   .27525009  -.47009853
  C    1.08805183   .06537272  -.33267626
  H    1.01501458   .00060559  -.27927657
  H    1.07622940  -.00944984  -.38670600
  H    1.23471880   .05521912  -.32884934
