# P3HT pistack-ABaac optimized by PBE-D3paw900
data_nolabel
_cell_length_a                   7.78139944
_cell_length_b                  30
_cell_length_c                   8.49500239
_cell_angle_alpha                90
_cell_angle_beta                 88.0914687
_cell_angle_gamma                90
_cell_formula_units_Z            4
_symmetry_space_group_name_H-M   y11axz
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x+1/2,-y,z
x,y,z+1/2
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  -.02921867  -.25000000
 C     .09540116   .00836000  -.30796622
 C     .41760823   .00557500  -.30897148
 C     .17100377   .04742700  -.36656669
 C     .35301538   .04555000  -.36382768
 H     .43681948   .07148033  -.41300503
 C     .07517431   .08417733  -.44578660
 C     .02598947   .12423267  -.34145624
 H    -.04164205   .06989500  -.49487326
 H     .15530817   .09587167  -.54649576
 C    -.07854078   .15984033  -.42518424
 H     .14383468   .13923900  -.29641008
 H    -.04864734   .11245000  -.23750690
 C    -.26089687   .14503967  -.46266647
 H    -.00943613   .17036367  -.53440194
 H    -.08705290   .18975333  -.34983993
 C    -.36858339   .18151600  -.53712977
 H    -.32659638   .13344300  -.35315019
 H    -.25645892   .11586633  -.54156660
 C    -.55041912   .16607133  -.57216921
 H    -.30293640   .19307767  -.64661543
 H    -.37504777   .21067200  -.45805827
 H    -.62438144   .19219333  -.63027676
 H    -.62181791   .15676700  -.46326362
 H    -.54791622   .13663933  -.64956291
