# oligothiophene4 cryst-aH optimized by PBE-D3paw600
data_nolabel
_cell_length_a      8.85605962
_cell_length_b      5.65862483
_cell_length_c     14.24464859
_cell_angle_alpha   90
_cell_angle_beta    97.56154915
_cell_angle_gamma   90
_cell_formula_units_Z  2
_symmetry_space_group_name_H-M  P21/a
loop_
_symmetry_equiv_pos_as_xyz
-x+1/2,y-1/2,-z
x-1/2,-y+1/2,z
x,y,z
1-x,1-y,-z
loop_
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
  S     .14087537  -.15757472  -.09972539
  C     .02364648   .03041043  -.04476253
  C    -.01105192   .23117255  -.09952356
  C     .05514896   .23202258  -.18419205
  C     .14140957   .03164792  -.19584614
  H    -.08288622   .37270958  -.07856577
  H     .04033971   .37496499  -.23579316
  S     .21997200   .16845413  -.36852501
  C     .22347112  -.02556826  -.27356894
  C     .31274063  -.22118690  -.28725644
  C     .37759380  -.21090967  -.37318053
  C     .33710342  -.00920475  -.42454427
  H     .33107489  -.36665820  -.23695182
  H     .45104209  -.34744240  -.39628317
  H     .36805049   .04553601  -.49249183
  S    -.14087537   .15757472   .09972539
  C    -.02364648  -.03041043   .04476253
  C     .01105192  -.23117255   .09952356
  C    -.05514896  -.23202258   .18419205
  C    -.14140957  -.03164792   .19584614
  H     .08288622  -.37270958   .07856577
  H    -.04033971  -.37496499   .23579316
  S    -.21997200  -.16845413   .36852501
  C    -.22347112   .02556826   .27356894
  C    -.31274063   .22118690   .28725644
  C    -.37759380   .21090967   .37318053
  C    -.33710342   .00920475   .42454427
  H    -.33107489   .36665820   .23695182
  H    -.45104209   .34744240   .39628317
  H    -.36805049  -.04553601   .49249183
