# PEDOT pistack-baL optimized by PBE-D3paw900
data_nolabel
_cell_length_a                   7.84650097
_cell_length_b                  20
_cell_length_c                   7.05698223
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_symmetry_space_group_name_H-M   p21/b11:440xz
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x+1/2,-y,-z
1/2-x,-y,1/2-z
1-x,y,1/2+z
loop_
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
 S     .31022079  -.05027600   .02535794
 C     .14738675   .00817650  -.00502595
 C     .47148535   .00913650  -.00217062
 C     .21858663   .07109700  -.03368445
 C     .39816987   .07172250  -.03083479
 O     .12198338   .12777400  -.05910891
 O     .49227041   .12929250  -.05643249
 C     .22151660   .18123900  -.13795246
 C     .38898870   .18797100  -.03158582
 H     .24526349   .17102500  -.28925368
 H     .36419421   .19531750   .12101427
 H     .14405755   .22665450  -.12290672
 H     .46435733   .22998150  -.08666106
