# P3HT pistack-BBaac optimized by PBE-D3paw900
data_nolabel
_cell_length_a                   7.78540454
_cell_length_b                  30
_cell_length_c                   7.8851867
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_symmetry_space_group_name_H-M   pb2bzx
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x+1/2,-y,z
x,-y,-z
x+1/2,y,-z
loop_
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
 S     .25000000  -.03188367  -.21469223
 C     .09532724   .00885067  -.24802562
 C     .41829825   .00475000  -.25002748
 C     .17230718   .05017133  -.27929692
 C     .35359641   .04728767  -.27924365
 H     .43675073   .07557033  -.30718339
 C     .07811490   .09281033  -.31471206
 C     .04433439   .12058800  -.15438104
 H    -.04370757   .08536000  -.37931484
 H     .15486300   .11291433  -.40368205
 C    -.05379440   .16401500  -.18638092
 H     .16896889   .12817367  -.09527084
 H    -.02637578   .10008567  -.06163181
 C    -.23648497   .15732433  -.25297668
 H     .01953927   .18518700  -.27509917
 H    -.06021795   .18289767  -.06662726
 C    -.34298489   .20005967  -.25980087
 H    -.30288229   .13282300  -.17224492
 H    -.23293473   .14229200  -.38037759
 C    -.52856899   .19157867  -.31389724
 H    -.28212871   .22393467  -.34753310
 H    -.34109610   .21608200  -.13391292
 H    -.60417713   .22248567  -.31860353
 H    -.59309293   .16873267  -.22529186
 H    -.53402278   .17618100  -.44017326
