# P3HT cryst-C optimized by PBE-D3paw900
data_nolabel
_cell_length_a                   7.79767006
_cell_length_b                  18.99459796
_cell_length_c                   7.41566756
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_symmetry_space_group_name_H-M   Pcam
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     .33800962  -.05269203  -.25000000
 C     .18324224   .01316395  -.25000000
 C     .50642404   .00715567  -.25000000
 C     .26053520   .07984791  -.25000000
 C     .44097756   .07548825  -.25000000
 H     .52471283   .12131549  -.25000000
 C     .16144150   .14763403  -.25000000
 C     .26956097   .21465993  -.25000000
 H     .07527858   .14832738  -.13173452
 H     .07527858   .14832738  -.36826548
 C     .16039888   .28138416  -.25000000
 H     .35458701   .21501055  -.36863497
 H     .35458701   .21501055  -.13136503
 C     .26600799   .34907972  -.25000000
 H     .07479382   .28102195  -.13147224
 H     .07479382   .28102195  -.36852776
 C     .15659453   .41576868  -.25000000
 H     .35140016   .34951669  -.36852911
 H     .35140016   .34951669  -.13147089
 C     .26241332   .48331210  -.25000000
 H     .07095229   .41503584  -.13170148
 H     .07095229   .41503584  -.36829852
 H     .18069468   .53045497  -.25000000
 H     .34563177   .48616133  -.36932304
 H     .34563177   .48616133  -.13067696
