# BTBT-tBu1 cryst optimized by PBE-D3paw600
data_nolabel
_cell_length_a      5.98682560
_cell_length_b      7.66777360
_cell_length_c     30.80823301
_cell_angle_alpha   90
_cell_angle_beta    90
_cell_angle_gamma   90
_cell_formula_units_Z  4
_symmetry_space_group_name_H-M  'P212121'
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1-x,y-1/2,-z+1/2
1-x+1/2,1-y,z+1/2
x-1/2,-y+1/2,1-z
loop_
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
  S    1.03791807   .37971203   .28078292
  C     .85964158   .43791243   .32307673
  C     .90328115   .41501498   .36728805
  C     .74371620   .47109253   .39711206
  C     .54360974   .54926507   .38307790
  C     .49890361   .57208101   .33914573
  C     .65658530   .51609931   .30827298
  C     .65494378   .52217507   .26184148
  S     .46238467   .59223973   .22360259
  C     .63978049   .53040431   .18133645
  C     .59388597   .54799938   .13709487
  C     .74792795   .48691232   .10645249
  C     .94848749   .41093687   .12157183
  C     .99752141   .39530293   .16548671
  C     .84299001   .45458970   .19642009
  C     .84673073   .45310752   .24281896
  H    1.05858136   .35435135   .37784610
  H     .77506963   .45448080   .43175125
  H     .42113702   .59343630   .40682675
  H     .34386652   .63351508   .32869642
  H     .43725199   .60822873   .12715078
  C     .70238378   .50724635   .05769272
  H    1.07004862   .36109092   .09848182
  H    1.15402468   .33578598   .17577544
  C     .45193214   .48854088   .04779837
  H     .38913425   .36205436   .05925269
  H     .42366298   .49649398   .01262230
  H     .35217644   .59164471   .06313485
  C     .78035833   .68970479   .04306327
  H     .75118677   .70756884   .00810273
  H     .95976851   .70702273   .04922550
  H     .68916434   .79248006   .06051421
  C     .82771690   .36922659   .03089680
  H     .78899980   .23640772   .04201120
  H    1.00943846   .38643856   .03221739
  H     .77787370   .37872055  -.00334434
