# P3HT pistack-CBaac optimized by PBE-D3paw900
data_nolabel
_cell_length_a                   7.7930958
_cell_length_b                  30
_cell_length_c                   7.59823649
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_symmetry_space_group_name_H-M   pb21axz
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x+1/2,-y,z
-x+1/2,y,z+1/2
-x+1,-y,z+1/2
loop_
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
 S     .19375663  -.03194800  -.25168569
 C     .03938376   .00887133  -.28776380
 C     .36233180   .00456067  -.28976952
 C     .11696044   .04996600  -.32204412
 C     .29795142   .04695533  -.32209808
 H     .38108077   .07505967  -.35319345
 C     .02488375   .09278667  -.36018718
 C     .00771214   .12269933  -.19692956
 H    -.10234430   .08571100  -.41609884
 H     .09678682   .11101867  -.46227600
 C    -.09068591   .16613667  -.22901990
 H     .13767301   .13020533  -.14845515
 H    -.05580599   .10361033  -.09138138
 C    -.28519301   .16008000  -.24130038
 H    -.04223982   .18235400  -.34953734
 H    -.06271948   .18949433  -.12097707
 C    -.38462365   .20390867  -.25139220
 H    -.32937410   .14121300  -.12547219
 H    -.31815327   .13925867  -.35578747
 C    -.57885941   .19711333  -.25604986
 H    -.34315938   .22277133  -.36845226
 H    -.35039495   .22481167  -.13723281
 H    -.64842291   .22883833  -.26725904
 H    -.62372060   .18044933  -.13559954
 H    -.61709775   .17606667  -.36791397
