# BTBT-C10 cryst optimized by PBE-D3paw600
data_nolabel
_cell_length_a     6.00821443
_cell_length_b     7.38546189
_cell_length_c    32.88788019
_cell_angle_alpha  90
_cell_angle_beta   87.61414429
_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     .29705794   .10376642   .47352650
  C    -.09392367  -.03435133   .49093290
  C    -.07958074  -.03062509   .44737302
  C    -.22922302  -.08562707   .41805647
  C    -.17376759  -.05976613   .37700119
  C     .02817596   .02242791   .36354003
  C     .18089654   .07417281   .39233944
  C     .12822723   .04675002   .43364349
  C     .07392333   .06299003   .31897559
  C     .27996067  -.02830838   .29895680
  C     .32450607   .03743983   .25533631
  C     .53243522  -.04269475   .23397526
  C     .57563959   .03333041   .19116391
  C     .78293608  -.04335551   .16892702
  C     .82477136   .03673676   .12648528
  C    1.03021095  -.04024805   .10370676
  C    1.07332109   .04323771   .06162153
  C    1.27586880  -.03698624   .03866242
  H    -.38775180  -.14753586   .42740668
  H    -.29160106  -.10281286   .35455821
  H     .33781882   .13907193   .38296345
  H     .09381944   .21076143   .31522119
  H    -.07367592   .02589689   .30200941
  H     .42614685   .00013953   .31707968
  H     .25854539  -.17647108   .29943186
  H     .33919193   .18641765   .25548736
  H     .17830992   .00706530   .23724075
  H     .67848527  -.01547100   .25233962
  H     .51703465  -.19136183   .23247347
  H     .59036487   .18206857   .19294690
  H     .42894724   .00689740   .17290327
  H     .92980482  -.01823081   .18721728
  H     .76773573  -.19183776   .16661374
  H     .84152087   .18511645   .12892265
  H     .67686829   .01323553   .10834810
  H    1.17796104  -.01896604   .12201869
  H    1.01216568  -.18832681   .10071963
  H    1.09537729   .19066214   .06480706
  H     .92446072   .02534140   .04354608
  H    1.42750036  -.01982415   .05592152
  H    1.30636435   .02847492   .00899385
  H    1.25455036  -.18286608   .03325522
