# P3HT pistack-DAaac optimized by PBE-D3paw900
data_nolabel
_cell_length_a                   7.79155262
_cell_length_b                  30
_cell_length_c                   9.28693942
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_symmetry_space_group_name_H-M   p21/b11:400xz
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x+1/2,-y,-z-1/2
-x,y,z+1/2
-x+1/2,-y,-z
loop_
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
 S     .21149933  -.02472667  -.17918711
 C     .05733397   .00578700  -.27240835
 C     .38058341   .00438833  -.25618988
 C     .13535982   .03747867  -.36184120
 C     .31615787   .03632000  -.35074955
 H     .39897191   .05785100  -.41483202
 C     .04379206   .06937467  -.45993945
 C    -.00624274   .11355900  -.38738918
 H    -.07052679   .05325000  -.50566924
 H     .12806859   .07653433  -.55215818
 C    -.10817300   .14501600  -.48533641
 H     .11172268   .13021133  -.35031776
 H    -.08183422   .10652500  -.28977252
 C    -.28730771   .12787467  -.52386253
 H    -.03440978   .15157833  -.58446376
 H    -.12138443   .17746333  -.43057241
 C    -.39648332   .16083567  -.60959422
 H    -.35538143   .11963000  -.42330090
 H    -.27825271   .09647633  -.58500215
 C    -.58206332   .14512333  -.62495181
 H    -.33929189   .16595267  -.71698105
 H    -.39391772   .19365367  -.55611185
 H    -.65920134   .16795467  -.69106293
 H    -.64417706   .14264467  -.51884904
 H    -.58834961   .11190867  -.67493813
