# oligothiophene4 cryst optimized by PBE-D3paw900, SG=P21, nm=2
data_nolabel
_cell_length_a     6.15648425
_cell_length_b     7.52709873
_cell_length_c     16.24490253
_cell_angle_alpha  90.00000000
_cell_angle_beta   92.13730481
_cell_angle_gamma  90.00000000
_cell_formula_units_Z  2
_symmetry_space_group_name_H-M  'P21'
loop_
_symmetry_equiv_pos_as_xyz
'x,y,z'
'-x,y+1/2,-z'
loop_
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
  S     .51082791   .13488601  -.08380292
  S    -.04587426   .34004474   .02471202
  C     .33785901   .21104417   .07621849
  C     .13896581   .27537640  -.04755355
  C     .32138233   .18011061  -.16412211
  C     .13854860   .28518562   .10519340
  C     .49874390   .15686792   .13297976
  C     .12521684   .26074260  -.13546547
  C     .33190130   .21163138  -.01186830
  C     .34638277   .14293692  -.24644421
  C     .25591019   .29698167   .33161081
  C     .10844480   .31313663   .18793735
  C    -.18264636   .31837968  -.33644694
  C     .27522634   .26459734   .24593782
  C    -.01762150   .27143663  -.27679180
  C    -.03984944   .30693504  -.19214190
  C     .47139205   .18262419   .21804904
  C     .63539431   .13298222   .27766201
  C     .61046153   .16499854   .36020064
  C     .17707414   .18664168  -.30424377
  C     .19449479   .14953176  -.38955386
  C    -.15897828   .28208482  -.41866643
  C     .03040678   .19573017  -.44547540
  C     .41988497   .24920429   .38730659
  H     .64910919   .09824507   .11215484
  H     .49313591   .07945164  -.26766109
  H     .10910806   .36172773   .35235583
  H    -.03998642   .37381074   .20927471
  H    -.32847616   .38451207  -.31590585
  H    -.18776000   .37025292  -.17162569
  H     .78225601   .06938268   .25655755
  H     .73758825   .12464568   .40480034
  H     .34110299   .08347178  -.40961387
  H    -.28630151   .32066609  -.46350452
  H     .04648463   .16595641  -.51059515
  H     .40208210   .27538769   .45268142
  S    -.51082791   .63488601   .08380292
  S     .04587426   .84004474  -.02471202
  C    -.33785901   .71104417  -.07621849
  C    -.13896581   .77537640   .04755355
  C    -.32138233   .68011061   .16412211
  C    -.13854860   .78518562  -.10519340
  C    -.49874390   .65686792  -.13297976
  C    -.12521684   .76074260   .13546547
  C    -.33190130   .71163138   .01186830
  C    -.34638277   .64293692   .24644421
  C    -.25591019   .79698167  -.33161081
  C    -.10844480   .81313663  -.18793735
  C     .18264636   .81837968   .33644694
  C    -.27522634   .76459734  -.24593782
  C     .01762150   .77143663   .27679180
  C     .03984944   .80693504   .19214190
  C    -.47139205   .68262419  -.21804904
  C    -.63539431   .63298222  -.27766201
  C    -.61046153   .66499854  -.36020064
  C    -.17707414   .68664168   .30424377
  C    -.19449479   .64953176   .38955386
  C     .15897828   .78208482   .41866643
  C    -.03040678   .69573017   .44547540
  C    -.41988497   .74920429  -.38730659
  H    -.64910919   .59824507  -.11215484
  H    -.49313591   .57945164   .26766109
  H    -.10910806   .86172773  -.35235583
  H     .03998642   .87381074  -.20927471
  H     .32847616   .88451207   .31590585
  H     .18776000   .87025292   .17162569
  H    -.78225601   .56938268  -.25655755
  H    -.73758825   .62464568  -.40480034
  H    -.34110299   .58347178   .40961387
  H     .28630151   .82066609   .46350452
  H    -.04648463   .66595641   .51059515
  H    -.40208210   .77538769  -.45268142
