# P3HT pistack-BAaac optimized by PBE-D3paw900
data_nolabel
_cell_length_a                   7.79792211
_cell_length_b                  30
_cell_length_c                   7.91346437
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_symmetry_space_group_name_H-M   c211xz
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x+1/2,-y,-z-1/2
x,-y,-z
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     .25000000  -.03004567  -.19644255
 C     .09576532   .00769933  -.26569635
 C     .41895527   .00409133  -.25659067
 C     .17371942   .04539633  -.33614116
 C     .35437268   .04287433  -.32920551
 H     .43733067   .06893567  -.37947679
 C     .08261054   .08520533  -.40783669
 C     .05310652   .12181900  -.27506172
 H    -.03915986   .07527367  -.46693849
 H     .16137896   .09889833  -.51097921
 C    -.04796349   .16213800  -.34004337
 H     .17929911   .13259000  -.22828985
 H    -.01395058   .10721567  -.16563429
 C    -.24194786   .15482100  -.34458626
 H    -.00105419   .17135933  -.46691195
 H    -.02111851   .19108567  -.25855409
 C    -.34373779   .19565400  -.40178087
 H    -.28494649   .14524300  -.21680720
 H    -.27353576   .12630500  -.42659048
 C    -.53734591   .18938500  -.38421966
 H    -.31112141   .20349867  -.53407971
 H    -.30304747   .22481533  -.32695681
 H    -.60911631   .21849833  -.43006241
 H    -.57317469   .18402333  -.25135528
 H    -.58186803   .16021567  -.45588138
