# PEDOT pistack-abH optimized by PBE-D3paw900
data_nolabel
_cell_length_a                   7.84118948
_cell_length_b                  20
_cell_length_c                   7.13611627
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_symmetry_space_group_name_H-M   pbaaxz
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2-x,y,-z
x+1/2,-y,z
1-x,-y,-z
1/2-x,-y,z+1/2
x,-y,-z+1/2
1-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     .25        -.05095150   0
 C     .08803159   .00887600   .00046336
 C     .41196841   .00887600  -.00046336
 C     .15999516   .07235400  -.00016290
 C     .34000484   .07235400   .00016290
 O     .06462730   .13021600   .00086869
 O     .43537270   .13021600  -.00086869
 C     .16553769   .18705200  -.05228076
 C     .33446231   .18705200   .05228076
 H     .18778240   .18574600  -.20497796
 H     .31221760   .18574600   .20497796
 H     .08956771   .23133650  -.01591679
 H     .41043229   .23133650   .01591679
