# P3HT cryst-CA optimized by PBE-D3paw900
data_nolabel
_cell_length_a                   7.79382373
_cell_length_b                  17.20418799
_cell_length_c                   7.47868722
_cell_angle_alpha                89.8713928
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_symmetry_space_group_name_H-M   P21/c11
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     .19689320  -.05352997  -.19733819
 C     .04167029   .01333326  -.26200297
 C     .36489418   .00792468  -.25548360
 C     .11839643   .08184146  -.32569504
 C     .29887556   .07777267  -.32111842
 H     .38181816   .12445648  -.36793483
 C     .01702321   .14997097  -.39328725
 C     .11918039   .21904648  -.46504415
 H    -.06931815   .17067383  -.28626238
 H    -.06930628   .12940616  -.50034072
 C     .00036868   .27890066  -.55184649
 H     .21357051   .19872231  -.56400821
 H     .19279509   .24634252  -.35617700
 C     .08881660   .35386080  -.61078493
 H    -.10400683   .29354800  -.45788207
 H    -.06292045   .25181562  -.66821371
 C    -.03170086   .40901233  -.71047285
 H     .19996423   .34015857  -.69648893
 H     .14160969   .38372279  -.49247334
 C     .05188094   .48618908  -.76056190
 H    -.14583226   .41962024  -.62698155
 H    -.07968597   .38000246  -.83202858
 H    -.03897938   .52570776  -.82659837
 H     .16008521   .47720317  -.85246814
 H     .10231575   .51597086  -.64175430
