# PEDOT pistack-abL optimized by PBE-D3paw900
data_nolabel
_cell_length_a                   7.84500787
_cell_length_b                  20
_cell_length_c                   6.99969413
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_symmetry_space_group_name_H-M   pb21a:400xz
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x+1/2,-y,z
1/2-x,-y,z+1/2
1-x,y,z+1/2
loop_
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
 S     .31703594  -.05113100   .00647978
 C     .15397269   .00820250   .00618905
 C     .47804024   .00918700   .00561617
 C     .22499365   .07195950   .00382395
 C     .40448296   .07256500   .00535544
 O     .12814735   .12925650   .00032665
 O     .49848222   .13092000   .00465613
 C     .22752169   .18586550  -.05831192
 C     .39450527   .18781100   .05151960
 H     .25187476   .18266700  -.21333869
 H     .36912608   .18770650   .20653923
 H     .14983503   .23020200  -.02699055
 H     .46982706   .23211150   .01285077
