# P3HT pistack-CAaac optimized by PBE-D3paw900
data_nolabel
_cell_length_a                   7.80336645
_cell_length_b                  30
_cell_length_c                   7.61588971
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_symmetry_space_group_name_H-M   p21/b11xz
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x+1/2,-y,-z-1/2
-x+1/2,y,z+1/2
-x+1,-y,-z
loop_
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
 S     .20643611  -.03110533  -.20424632
 C     .05224593   .00793700  -.26483346
 C     .37554517   .00421867  -.25498563
 C     .13062524   .04702700  -.32496038
 C     .31103616   .04438100  -.31828618
 H     .39375398   .07155300  -.36100903
 C     .03979361   .08887867  -.37961847
 C     .01268287   .12029333  -.22243723
 H    -.08282247   .08105333  -.44375740
 H     .11781955   .10597500  -.47954770
 C    -.08740127   .16296733  -.26299979
 H     .14001382   .12884100  -.17014656
 H    -.05324069   .10173433  -.11734249
 C    -.28143579   .15632667  -.27366697
 H    -.03970839   .17789133  -.38606815
 H    -.06033282   .18765067  -.15961857
 C    -.38204461   .19988600  -.28733904
 H    -.32442621   .13804467  -.15613441
 H    -.31405216   .13472767  -.38573135
 C    -.57584279   .19276000  -.28957318
 H    -.34197088   .21806667  -.40626277
 H    -.34742654   .22155433  -.17581760
 H    -.64618391   .22430567  -.30279291
 H    -.61905940   .17668533  -.16756052
 H    -.61451296   .17104800  -.39895108
