# BTBT-C12d cryst optimized by PBE-D3paw600
data_nolabel
_cell_length_a     17.47758774
_cell_length_b      4.58960235
_cell_length_c     20.20056762
_cell_angle_alpha   90
_cell_angle_beta    89.79383506
_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
-x,-y,1-z
-x,y+1/2,-z+1/2
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    -.07922766  -.29455125   .46000393
  C    -.00673442  -.25270394   .40108278
  C    -.00302462  -.39445587   .33994364
  C     .05869168  -.33397024   .29851591
  C     .11548141  -.13538441   .31779265
  C     .11368178   .00511386   .37892870
  C     .05146072  -.05464756   .42179751
  C     .03392429   .05409632   .48659247
  C     .17782328   .20176488   .40017992
  C     .23586082   .04118888   .44397445
  C     .29624517   .24081402   .47407027
  C     .35291475   .07734016   .51783167
  C     .41031987   .27455115   .55283715
  C     .46487970   .10941974   .59827211
  C     .52141030   .30623526   .63450924
  C     .57471512   .14166491   .68114008
  C     .63087749   .33848261   .71786917
  C     .68144942   .17484098   .76686108
  C     .73833648   .36936110   .80343992
  C     .78840862   .20157260   .85209199
  H    -.04668923  -.55024413   .32526709
  H     .06258727  -.44486220   .25088503
  H     .16300307  -.08925405   .28433956
  H     .15483123   .39211035   .42688546
  H     .20700067   .28980955   .35612589
  H     .20502893  -.07162344   .48420406
  H     .26359313  -.13136009   .41447282
  H     .26745171   .41153360   .50340474
  H     .32738959   .35646674   .43435786
  H     .32073692  -.04795635   .55526195
  H     .38383451  -.08580059   .48787742
  H     .37913365   .44027465   .58187170
  H     .44364965   .39759884   .51570687
  H     .49659781  -.05465900   .56922518
  H     .43121806  -.01519425   .63492579
  H     .55581846   .42846535   .59796286
  H     .48955389   .47264674   .66279690
  H     .54004031   .01935692   .71752137
  H     .60679974  -.02434810   .65294017
  H     .59890411   .51037793   .74429176
  H     .66740171   .45358191   .68161462
  H     .64491113   .06135947   .80336984
  H     .71268098   .00066304   .74051039
  H     .70688104   .54213395   .82990039
  H     .77478994   .48341238   .76703785
  H     .75353719   .09333065   .89027881
  H     .82920205   .34515258   .87750791
  H     .82108142   .02913337   .82684821
