# oligothiophene6 cryst optimized by PBE-D3paw600
data_nolabel
_cell_length_a                   8.96786151
_cell_length_b                   5.64219624
_cell_length_c                  20.52452173
_cell_angle_alpha                90
_cell_angle_beta                 96.3929041
_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,-z
-x+1/2,y+1/2,-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     .65961252   .16792203   .40907963
 C     .79838525  -.01165487   .44617774
 C     .81513727  -.21421473   .41025431
 C     .71434269  -.22348993   .35186397
 C     .62159650  -.02622455   .34352230
 H     .85870901   .04284618   .49253343
 H     .89680864  -.35189117   .42523214
 H     .70993916  -.36934360   .31692729
 S     .46561751  -.16049939   .22500500
 C     .50792167   .03124653   .29081379
 C     .41869433   .23280634   .28334940
 C     .31702895   .23056298   .22591448
 C     .32671378   .02728619   .18832596
 H     .42681566   .37753456   .31869449
 H     .23781879   .37278198   .21194060
 S     .10244159   .15722318   .09196205
 C     .24025720  -.03428879   .12768359
 C     .24732106  -.23695455   .08960737
 C     .14442020  -.23603026   .03252813
 C     .05687215  -.03204454   .02581049
 H     .32550394  -.38105136   .10297735
 H     .13425958  -.37977172  -.00312566
 S    -.65961252  -.16792203  -.40907963
 C    -.79838525   .01165487  -.44617774
 C    -.81513727   .21421473  -.41025431
 C    -.71434269   .22348993  -.35186397
 C    -.62159650   .02622455  -.34352230
 H    -.85870901  -.04284618  -.49253343
 H    -.89680864   .35189117  -.42523214
 H    -.70993916   .36934360  -.31692729
 S    -.46561751   .16049939  -.22500500
 C    -.50792167  -.03124653  -.29081379
 C    -.41869433  -.23280634  -.28334940
 C    -.31702895  -.23056298  -.22591448
 C    -.32671378  -.02728619  -.18832596
 H    -.42681566  -.37753456  -.31869449
 H    -.23781879  -.37278198  -.21194060
 S    -.10244159  -.15722318  -.09196205
 C    -.24025720   .03428879  -.12768359
 C    -.24732106   .23695455  -.08960737
 C    -.14442020   .23603026  -.03252813
 C    -.05687215   .03204454  -.02581049
 H    -.32550394   .38105136  -.10297735
 H    -.13425958   .37977172   .00312566
