# P3HT pistack-BAab optimized by PBE-D3paw900
data_nolabel
_cell_length_a                   7.81740782
_cell_length_b                  30
_cell_length_c                   7.52699349
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_symmetry_space_group_name_H-M   c211xz
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x+1/2,-y,-z-1/2
x,-y,-z
x+1/2,y,z+1/2
loop_
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
 S     .25000000  -.03077667  -.20124913
 C     .09757287   .00890967  -.26195763
 C     .42070108   .00356667  -.25573104
 C     .17772348   .04776233  -.32184276
 C     .35813175   .04405967  -.31757977
 H     .44273780   .07066867  -.36174648
 C     .09074388   .08937167  -.38742472
 C     .15630718   .13228000  -.29946696
 H    -.04796244   .08724400  -.36700754
 H     .10903895   .09158300  -.53242076
 C     .12940376   .13301667  -.09867298
 H     .09126132   .16096967  -.36097326
 H     .29344343   .13652833  -.32862402
 C     .20154916   .17437267  -.00725965
 H     .18880516   .10302167  -.04110883
 H    -.00868024   .13033900  -.07017189
 C     .18388281   .17301100   .19492821
 H     .13758678   .20448533  -.05896788
 H     .33802982   .17798900  -.04206937
 C     .25271254   .21469833   .28654514
 H     .25058139   .14327267   .24589145
 H     .04811402   .16839000   .23003353
 H     .24319276   .21219667   .43183721
 H     .18160584   .24454433   .24477879
 H     .38810460   .22018133   .25328617
