# PEDOT pistack-abT optimized by PBE-D3paw900
data_nolabel
_cell_length_a                   7.84473419
_cell_length_b                  20
_cell_length_c                   7.26541516
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_symmetry_space_group_name_H-M   p2/b11xz
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1-x,-y,-z
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     .25003296  -.04913750   .03779189
 C     .08803512   .00873550  -.00415066
 C     .41198363   .00865950  -.00496789
 C     .16000824   .07039450  -.04586817
 C     .33996462   .07041600  -.04547693
 O     .06479405   .12670050  -.08213864
 O     .43503222   .12650450  -.08429784
 C     .16506641   .17803900  -.16896024
 C     .33470504   .18633450  -.07072360
 H     .18553109   .16476700  -.31445124
 H     .31370816   .19830050   .07600513
 H     .08909251   .22404950  -.15984858
 H     .41064452   .22608150  -.13519445
