# P3HT cryst-i optimized by PBE-D3paw900
data_nolabel
_cell_length_a                   7.8096337
_cell_length_b                  13.19256807
_cell_length_c                   9.0095278
_cell_angle_alpha                69.6845106
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_symmetry_space_group_name_H-M   P21/c11
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x+1/2,-y,-z-1/2
-x+1/2,y,z+1/2
-x+1,-y,-z
loop_
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
 S     .41728537  -.06270713  -.14781679
 C     .26384412   .01466448  -.28053900
 C     .58703749   .00892568  -.26068441
 C     .34321148   .09269518  -.40880880
 C     .52344872   .08813971  -.39521758
 H     .60642540   .14180556  -.48568365
 C     .26021751   .17889033  -.54568501
 C     .24727292   .28708569  -.51711682
 H     .13424617   .15367397  -.57470663
 H     .34081252   .19042653  -.65052757
 C     .23305586   .38598056  -.66796572
 H     .36235770   .29623908  -.45214576
 H     .13845860   .28439210  -.43796684
 C     .23678427   .49165692  -.63427513
 H     .11601612   .38146712  -.73360034
 H     .34067103   .38524260  -.74684637
 C     .24319622   .59348585  -.78163815
 H     .34954948   .49107091  -.56003160
 H     .12487537   .49553626  -.56164631
 C     .26099091   .69621278  -.74151418
 H     .12762134   .59813711  -.85388991
 H     .35151116   .58714448  -.85624051
 H     .28022741   .76819471  -.84730968
 H     .37169041   .69118891  -.66381799
 H     .14742701   .71048663  -.67940007
