# benzotrithiophene cryst optimized by PBE-D3paw900
data_nolabel
_cell_length_a                   8.80273163
_cell_length_b                  11.46414032
_cell_length_c                  11.25544693
_cell_angle_alpha                90
_cell_angle_beta                112.8484908
_cell_angle_gamma                90
_cell_formula_units_Z            4
_symmetry_space_group_name_H-M   P21/n
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
-x+1/2,y+1/2,-z+1/2
x+1/2,-y+1/2,z+1/2
loop_
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
 C     .16298324   .00858155   .17592092
 C     .19059624   .09165189   .09349242
 C     .08597212   .18933213   .04525008
 C    -.04638468   .20494778   .08537888
 C    -.07431075   .12713296   .17289972
 C     .03043454   .02886305   .21522831
 C     .28244662  -.08316368   .20963339
 C     .39685496  -.06812548   .15632447
 C     .08995243   .27826335  -.04266498
 C    -.03544181   .35709700  -.06846119
 C    -.19565342   .13040403   .22831876
 C    -.18230785   .03827239   .30897902
 S     .36344756   .05647001   .06354932
 S    -.16209895   .32623031   .01209497
 S    -.02414093  -.05573031   .31997645
 H     .28315268  -.15714219   .27032539
 H     .49983655  -.12449255   .16556296
 H     .18187455   .28271113  -.08491168
 H    -.06201533   .43275989  -.13124478
 H    -.28997637   .19755429   .20779053
 H    -.25795508   .01832934   .36287381
