# DNBDT-C10 cryst optimized by PBE-D3paw600
data_nolabel
_cell_length_a     39.92289023
_cell_length_b      7.42640848
_cell_length_c      6.07680212
_cell_angle_alpha   90
_cell_angle_beta    93.42971366
_cell_angle_gamma  90
_cell_formula_units_Z  2
_symmetry_space_group_name_H-M  'P21/c'
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1-x,-y,2-z
1-x,y+1/2,-z+3/2
x,-y+1/2,z-1/2
loop_
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
  S     .44902105   .10974108   .61502153
  C     .38299026   .08061260   .72695588
  C     .41660411   .05058059   .77958848
  C     .42860745  -.02674269   .98646732
  C     .40537728  -.07699443  1.13610740
  C     .37065272  -.04757645  1.08775618
  C     .34620395  -.09377644  1.23843589
  C     .31263093  -.06060394  1.18948903
  C     .30119588   .02290570   .98841852
  C     .32452716   .06801432   .83822229
  C     .35925875   .03372688   .88105448
  C     .46505187  -.02670263  1.00887434
  C     .47932586   .05037154   .82100403
  C     .51366663   .07912433   .81089273
  C     .26446715   .06560400   .94385627
  C     .24774481  -.02490869   .73872090
  C     .21152619   .03716024   .69378160
  C     .19420906  -.04031452   .48383410
  C     .15861046   .03172625   .43898578
  C     .14073666  -.04131837   .22842625
  C     .10535171   .03411031   .18547388
  C     .08705666  -.03886160  -.02373771
  C     .05162058   .03652400  -.06468656
  C     .03332290  -.03810181  -.27269098
  H     .37454555   .14326234   .57124023
  H     .41359016  -.13693660  1.29408937
  H     .35437400  -.15608852  1.39468485
  H     .29444338  -.09831295  1.30846664
  H     .31666367   .13385099   .68292204
  H     .52376771   .14037298   .66623091
  H     .25072887   .02837268  1.08911499
  H     .26146099   .21264884   .92470268
  H     .24870530  -.17240024   .75824644
  H     .26231830   .00597962   .59500234
  H     .19683046   .00194402   .83594449
  H     .21105082   .18558764   .68381254
  H     .20925962  -.00835325   .34224190
  H     .19359849  -.18859010   .49451285
  H     .14359638  -.00051770   .58067147
  H     .15945459   .18013245   .43045641
  H     .13956116  -.18958452   .23720999
  H     .15577002  -.00992164   .08658885
  H     .09044545   .00371574   .32825284
  H     .10660735   .18236939   .17592013
  H     .08584967  -.18714256  -.01454218
  H     .10183801  -.00800415  -.16698137
  H     .03699010   .00696597   .07929255
  H     .05287798   .18458413  -.07514374
  H     .03081354  -.18547655  -.26439033
  H     .04698983  -.00645226  -.41989038
  H     .00800511   .01877080  -.29844158
