# stilbene cryst optimized by PBE-D3paw600, orbs=[[1,3],[2,4]]
data_nolabel
_cell_length_a                  12.23297766
_cell_length_b                   5.60089375
_cell_length_c                  15.40325296
_cell_angle_alpha                90
_cell_angle_beta                111.9708509
_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     .03371964   .07911700   .03206400
 C    -.03371964  -.07911700  -.03206400
 C    -.16079886  -.06544151  -.08310058
 C    -.23094203   .12625903  -.07453921
 C    -.35213356   .12823684  -.12485191
 C    -.40697425  -.06105828  -.18469626
 C    -.33891638  -.25319592  -.19319464
 C    -.21751664  -.25480057  -.14337828
 H     .00835572  -.23545009  -.04878530
 H    -.19090084   .27546736  -.02807015
 H    -.40451997   .27834146  -.11726914
 H    -.50171023  -.05689511  -.22464877
 H    -.38062003  -.40371698  -.23819639
 H    -.16508532  -.40592869  -.15041500
 C     .16079886   .06544151   .08310058
 C     .23094203  -.12625903   .07453921
 C     .35213356  -.12823684   .12485191
 C     .40697425   .06105828   .18469626
 C     .33891638   .25319592   .19319464
 C     .21751664   .25480057   .14337828
 H    -.00835572   .23545009   .04878530
 H     .19090084  -.27546736   .02807015
 H     .40451997  -.27834146   .11726914
 H     .50171023   .05689511   .22464877
 H     .38062003   .40371698   .23819639
 H     .16508532   .40592869   .15041500
 C     .00337900   .60031318   .47664657
 C    -.00337900   .39968682   .52335343
 C    -.07929225   .36225708   .57587888
 C    -.16450191   .52913213   .57817890
 C    -.23250088   .48637835   .63157245
 C    -.21800203   .27594363   .68395546
 C    -.13524484   .10731027   .68129910
 C    -.06747479   .14968521   .62752893
 H     .05400402   .24914523   .52448288
 H    -.17851512   .69335681   .53754980
 H    -.29724084   .61960519   .63227784
 H    -.27124550   .24168704   .72575898
 H    -.12425482  -.05776952   .72110913
 H    -.00371482   .01648682   .62475978
 C     .07929225   .63774292   .42412112
 C     .16450191   .47086787   .42182110
 C     .23250088   .51362165   .36842755
 C     .21800203   .72405637   .31604454
 C     .13524484   .89268973   .31870090
 C     .06747479   .85031479   .37247107
 H    -.05400402   .75085477   .47551712
 H     .17851512   .30664319   .46245020
 H     .29724084   .38039481   .36772216
 H     .27124550   .75831296   .27424102
 H     .12425482  1.05776952   .27889087
 H     .00371482   .98351318   .37524022
