# stilbene cryst optimized by PBE-D3paw900, orbs=[[1,3],[2,4]]
data_nolabel
_cell_length_a                  12.30912294
_cell_length_b                   5.63136715
_cell_length_c                  15.31323686
_cell_angle_alpha                90
_cell_angle_beta                112.2573152
_cell_angle_gamma                90
_cell_formula_units_Z            4
_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     .03381149   .07861089   .03224194
 C    -.03381149  -.07861089  -.03224194
 C    -.16046735  -.06523581  -.08305585
 C    -.22989843   .12550359  -.07425867
 C    -.35071330   .12721720  -.12450820
 C    -.40584074  -.06136286  -.18446832
 C    -.33843113  -.25249007  -.19315988
 C    -.21743334  -.25382811  -.14343263
 H     .00782777  -.23371221  -.04938965
 H    -.18957567   .27417752  -.02770452
 H    -.40265708   .27653752  -.11683749
 H    -.50030924  -.05741755  -.22441514
 H    -.38025511  -.40243456  -.23827890
 H    -.16540210  -.40400745  -.15061931
 C     .16046735   .06523581   .08305585
 C     .22989843  -.12550359   .07425867
 C     .35071330  -.12721720   .12450820
 C     .40584074   .06136286   .18446832
 C     .33843113   .25249007   .19315988
 C     .21743334   .25382811   .14343263
 H    -.00782777   .23371221   .04938965
 H     .18957567  -.27417752   .02770452
 H     .40265708  -.27653752   .11683749
 H     .50030924   .05741755   .22441514
 H     .38025511   .40243456   .23827890
 H     .16540210   .40400745   .15061931
 C     .00351904   .59991167   .47672025
 C    -.00351904   .40008833   .52327975
 C    -.07907453   .36280564   .57573389
 C    -.16366832   .52889783   .57802673
 C    -.23124566   .48602128   .63148012
 C    -.21690433   .27638302   .68393790
 C    -.13467731   .10867464   .68129449
 C    -.06738111   .15111549   .62744948
 H     .05329396   .25005017   .52430362
 H    -.17751065   .69257434   .53734508
 H    -.29555987   .61854036   .63218395
 H    -.26981382   .24210050   .72581878
 H    -.12370234  -.05574566   .72119405
 H    -.00399099   .01869826   .62470505
 C     .07907453   .63719436   .42426611
 C     .16366832   .47110217   .42197327
 C     .23124566   .51397872   .36851988
 C     .21690433   .72361698   .31606210
 C     .13467731   .89132536   .31870551
 C     .06738111   .84888451   .37255052
 H    -.05329396   .74994983   .47569638
 H     .17751065   .30742566   .46265492
 H     .29555987   .38145964   .36781605
 H     .26981382   .75789950   .27418122
 H     .12370234  1.05574566   .27880595
 H     .00399099   .98130174   .37529495
