# P3HT pistack-AAaac optimized by PBE-D3paw900
data_nolabel
_cell_length_a                   7.79091976
_cell_length_b                  30
_cell_length_c                   8.74106301
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_symmetry_space_group_name_H-M   y2111xz
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x+1/2,-y,-z-1/2
x,y,z+1/2
x+1/2,-y,-z
loop_
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
 S     .25000000  -.02680100  -.18377836
 C     .09561130   .00648433  -.27106323
 C     .41882987   .00424900  -.25694938
 C     .17330174   .04041633  -.35668353
 C     .35420336   .03874800  -.34680573
 H     .43693557   .06181467  -.40879419
 C     .08125741   .07508700  -.44970912
 C     .03059073   .11662100  -.35706421
 H    -.03289598   .06026733  -.50347220
 H     .16543104   .08513467  -.54461251
 C    -.07316209   .15111567  -.44739847
 H     .14854215   .13213367  -.31250899
 H    -.04387029   .10625033  -.25622350
 C    -.25510466   .13597800  -.48789355
 H    -.00328587   .16026400  -.55254862
 H    -.08168740   .18191333  -.37886819
 C    -.36257721   .17161000  -.56799668
 H    -.32113281   .12564267  -.38206317
 H    -.25080093   .10600667  -.56085653
 C    -.54505116   .15585567  -.60226110
 H    -.29858476   .18160200  -.67511266
 H    -.36708117   .20179567  -.49606475
 H    -.61965467   .18125467  -.66382455
 H    -.61440754   .14804267  -.49598553
 H    -.54440810   .12541700  -.67255347
