# P3HT pistack-CAabab optimized by PBE-D3paw900
data_nolabel
_cell_length_a                   7.81917991
_cell_length_b                  30
_cell_length_c                   7.55357412
_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     .18319184  -.03010567  -.19600966
 C     .03055563   .00870833  -.26443886
 C     .35384657   .00377233  -.25417253
 C     .11079167   .04683600  -.33153458
 C     .29102796   .04337467  -.32424863
 H     .37465054   .06931867  -.37592979
 C     .02810269   .08756700  -.41014174
 C     .02850299   .12873867  -.28838150
 H    -.10279722   .08041733  -.45456276
 H     .10022151   .09565900  -.53122807
 C    -.10919943   .12822667  -.14503843
 H     .01070828   .15873367  -.37083617
 H     .15594602   .13201000  -.22794322
 C    -.10522331   .16920000  -.02408807
 H    -.09729792   .09768333  -.06485056
 H    -.23513335   .12591533  -.20933581
 C     .04035717   .16881667   .11089665
 H    -.22750340   .17177767   .04755147
 H    -.09615714   .19962867  -.10588577
 C     .04264258   .20980867   .23054795
 H     .16392128   .16587533   .04203256
 H     .02848636   .13858067   .19307959
 H     .14804110   .20835633   .32669614
 H    -.07749917   .21274600   .30535823
 H     .05816466   .24055233   .15284368
