# P3HT pistack-BDa optimized by PBE-D3paw900
data_nolabel
_cell_length_a                   7.79803632
_cell_length_b                  30
_cell_length_c                   7.55147633
_cell_angle_alpha                90
_cell_angle_beta                105.2013995
_cell_angle_gamma                90
_cell_formula_units_Z            4
_symmetry_space_group_name_H-M   c11axz
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x+1/2,-y,z
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     .25000000  -.03270100  -.25000000
 C     .09018229   .00862867  -.26917047
 C     .41347203   .00471000  -.26946962
 C     .16254113   .05056100  -.28909156
 C     .34371566   .04774233  -.28603965
 H     .42205547   .07676267  -.30237640
 C     .06005186   .09350433  -.31828844
 C     .05464444   .11714700  -.13916671
 H    -.07662791   .08687333  -.40017254
 H     .11858967   .11596200  -.40192972
 C    -.09019680   .15258667  -.16428249
 H     .18581598   .13192133  -.07607982
 H     .03357795   .09200200  -.04083539
 C    -.08939289   .17671333   .01416140
 H    -.22036476   .13645700  -.21934784
 H    -.07640500   .17708500  -.26872380
 C    -.24855934   .20752800  -.00066866
 H     .03491286   .19586833   .06202033
 H    -.08691554   .15175667   .12232222
 C    -.24782923   .23020933   .18063090
 H    -.37201371   .18813833  -.04990328
 H    -.25133418   .23292833  -.10696458
 H    -.36507104   .25156067   .16721569
 H    -.12892914   .25108567   .22999589
 H    -.24772585   .20538900   .28793200
