# bithiophene cryst optimized by PBE-D3paw900, SG=P21/c, nm=2
data_nolabel
_cell_length_a     7.67434243
_cell_length_b     5.72696224
_cell_length_c     8.89216450
_cell_angle_alpha  90.00000000
_cell_angle_beta   105.52458624
_cell_angle_gamma  90.00000000
_cell_formula_units_Z  2
_symmetry_space_group_name_H-M  'P21/c'
loop_
_symmetry_equiv_pos_as_xyz
'x,y,z'
'-x,y+1/2,-z+1/2'
'-x,-y,-z'
'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     .25136579  -.17702545   .12355193
  C     .07434303   .02101298   .06795715
  C     .10156196   .20760143   .17092417
  C     .26294831   .18775583   .29359912
  C     .35805906  -.01255518   .28295011
  H     .00821898   .35392944   .15822898
  H     .30705177   .31702768   .38562507
  H     .48538909  -.07325709   .35870116
  S    -.25136579   .17702545  -.12355193
  C    -.07434303  -.02101298  -.06795715
  C    -.10156196  -.20760143  -.17092417
  C    -.26294831  -.18775583  -.29359912
  C    -.35805906   .01255518  -.28295011
  H    -.00821898  -.35392944  -.15822898
  H    -.30705177  -.31702768  -.38562507
  H    -.48538909   .07325709  -.35870116
  S    -.25136579   .32297455   .37644807
  C    -.07434303   .52101298   .43204285
  C    -.10156196   .70760143   .32907583
  C    -.26294831   .68775583   .20640088
  C    -.35805906   .48744482   .21704989
  H    -.00821898   .85392944   .34177102
  H    -.30705177   .81702768   .11437493
  H    -.48538909   .42674291   .14129884
  S     .25136579   .67702545   .62355193
  C     .07434303   .47898702   .56795715
  C     .10156196   .29239857   .67092417
  C     .26294831   .31224417   .79359912
  C     .35805906   .51255518   .78295011
  H     .00821898   .14607056   .65822898
  H     .30705177   .18297232   .88562507
  H     .48538909   .57325709   .85870116
