# BTBT-C12c cryst optimized by PBE-D3paw600
data_nolabel
_cell_length_a     21.72570735
_cell_length_b      4.69292366
_cell_length_c     16.15078642
_cell_angle_alpha   90
_cell_angle_beta    99.94134248
_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,-z
1-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     .44667233   .10037579  -.11728128
  C     .51539730   .30065552  -.10785154
  C     .53165257   .49152108  -.16676602
  C     .58855036   .63423208  -.14786170
  C     .62956237   .59207553  -.07106407
  C     .61295049   .40070403  -.01278260
  C     .55616283   .25236207  -.03000131
  C     .52908936   .04995360   .01920432
  C     .69133698   .74538720  -.05332177
  C     .74467064   .56936953  -.07870886
  C     .80650345   .73040134  -.06972993
  C     .85900249   .55507674  -.09649507
  C     .91945949   .72254963  -.09493287
  C     .97174235   .54896754  -.12286785
  C    1.03152265   .72012949  -.12299982
  C    1.08422117   .54979005  -.15103318
  C    1.14347337   .72493034  -.15127317
  C    1.19619164   .55995642  -.18102293
  C    1.25451156   .73985227  -.18334454
  C    1.30624955   .57649089  -.21578126
  H     .50032201   .53071293  -.22595873
  H     .60152985   .78616029  -.19303015
  H     .64383442   .36774962   .04715173
  H     .70288339   .79768829   .01412186
  H     .68734085   .94987327  -.08714394
  H     .75088752   .37291485  -.04076685
  H     .73063313   .49966632  -.14444077
  H     .79958558   .92693821  -.10768420
  H     .82074717   .80091868  -.00401767
  H     .86834608   .36611205  -.05566795
  H     .84310637   .47196877  -.16057185
  H     .90972313   .91201627  -.13554061
  H     .93570585   .80523689  -.03090843
  H     .95519458   .46323434  -.18648998
  H     .98218534   .36167026  -.08159945
  H    1.04792976   .80584738  -.05936543
  H    1.02083100   .90778490  -.16414344
  H    1.09526131   .36283105  -.10976714
  H    1.06788815   .46355344  -.21465154
  H    1.16019315   .80810770  -.08740274
  H    1.13195774   .91414927  -.19154051
  H    1.20879148   .37340388  -.14002202
  H    1.17922688   .47287013  -.24437413
  H    1.27194329   .82353678  -.11977804
  H    1.24153317   .92906215  -.22295183
  H    1.32150193   .38995540  -.17635722
  H    1.34759995   .71003770  -.21734431
  H    1.28993905   .49856413  -.27999884
