# BTBT-C8 cryst optimized by PBE-D3paw600
data_nolabel
_cell_length_a     5.97830671
_cell_length_b     7.41656200
_cell_length_c    28.72972178
_cell_angle_alpha  90
_cell_angle_beta   93.69983228
_cell_angle_gamma  90
_cell_formula_units_Z  2
_symmetry_space_group_name_H-M  'P21/a'
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,1-z
-x+1/2,y+1/2,1-z
x+1/2,-y+1/2,z
loop_
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
  S     .28183570   .10482357   .46951126
  C     .08864884   .04727804   .42389783
  C     .11648563   .07494450   .37654485
  C    -.05405351   .02285567   .34366532
  C    -.24822930  -.06010608   .35918034
  C    -.27906515  -.08631499   .40625995
  C    -.11140707  -.03079466   .43974597
  C    -.09957216  -.03465426   .48966184
  C    -.03505689   .06358344   .29260088
  C     .15924416  -.02830024   .26955581
  C     .17887758   .03761858   .21962636
  C     .37463055  -.04281067   .19504064
  C     .39398738   .03431010   .14615018
  C     .58768461  -.04318854   .12037489
  C     .60669953   .03870634   .07198382
  C     .79651000  -.04226493   .04573504
  H     .26810443   .14034542   .36569971
  H    -.37979736  -.10335658   .33352784
  H    -.43229034  -.14874014   .41704257
  H    -.01611843   .21065428   .28833477
  H    -.19379677   .02751989   .27323204
  H     .31705740  -.00107873   .29032699
  H     .13658382  -.17572199   .27001801
  H     .19488938   .18590898   .21994775
  H     .02105682   .00844198   .19888752
  H     .53232369  -.01742357   .21617920
  H     .35662331  -.19068478   .19300587
  H     .41223224   .18216938   .14855197
  H     .23524651   .01032965   .12524244
  H     .56814293  -.19071849   .11721516
  H     .74655666  -.02124205   .14140087
  H     .63083010   .18560089   .07540985
  H     .44641086   .02062586   .05131074
  H     .77185559  -.18777305   .03996744
  H     .95926842  -.02442918   .06535954
  H     .80902384   .02145071   .01151716
