# P3HT pistack-C optimized by PBE-D3paw900
data_nolabel
_cell_length_a                   7.79751026
_cell_length_b                  30
_cell_length_c                   7.4539554
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_symmetry_space_group_name_H-M   pbmaxz
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,y,-z-1/2
x+1/2,-y,-z-1/2
x+1/2,-y,z
-x+1/2,y,-z
-x+1/2,y,z+1/2
-x+1,-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     .33653788  -.03334567  -.25000000
 C     .18181189   .00836900  -.25000000
 C     .50499615   .00452100  -.25000000
 C     .25916126   .05058700  -.25000000
 C     .43961629   .04778967  -.25000000
 H     .52341678   .07679167  -.25000000
 C     .16030342   .09356600  -.25000000
 C     .26899837   .13591767  -.25000000
 H     .07417016   .09405400  -.13231986
 H     .07417016   .09405400  -.36768014
 C     .16100621   .17839033  -.25000000
 H     .35404924   .13602533  -.36802861
 H     .35404924   .13602533  -.13197139
 C     .26868962   .22092067  -.25000000
 H     .07545711   .17836000  -.13203008
 H     .07545711   .17836000  -.36796992
 C     .16254516   .26373400  -.25000000
 H     .35411657   .22083467  -.36791189
 H     .35411657   .22083467  -.13208811
 C     .27229494   .30590100  -.25000000
 H     .07708904   .26376900  -.13211393
 H     .07708904   .26376900  -.36788607
 H     .19314531   .33620167  -.25000000
 H     .35555036   .30719533  -.36887279
 H     .35555036   .30719533  -.13112721
