# P3HT pistack-CA optimized by PBE-D3paw900
data_nolabel
_cell_length_a                   7.79060491
_cell_length_b                  30
_cell_length_c                   7.01933582
_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     .15188888  -.03264433  -.22189478
 C    -.00268480   .00826200  -.25589230
 C     .32054555   .00450833  -.25420410
 C     .07443597   .04968267  -.29105730
 C     .25508240   .04686300  -.29042583
 H     .33861058   .07515867  -.31879924
 C    -.02550941   .09154033  -.32937289
 C     .07793441   .13108700  -.40433191
 H    -.09560281   .10155067  -.19924840
 H    -.12573622   .08379633  -.43537651
 C    -.03809669   .16952167  -.46630109
 H     .15610774   .12007233  -.52639159
 H     .16903549   .14285000  -.29518234
 C     .05866922   .20877000  -.55387496
 H    -.11394927   .18122600  -.34321751
 H    -.13228321   .15685467  -.57066715
 C    -.05875041   .24637433  -.62190562
 H     .13595141   .19674767  -.67528495
 H     .15141908   .22209567  -.44952636
 C     .03874105   .28471867  -.71566591
 H    -.13390504   .25903200  -.50020998
 H    -.15316285   .23265900  -.72329733
 H    -.04833851   .31130633  -.76312589
 H     .11062989   .27306333  -.84107450
 H     .13186091   .29961067  -.61649093
