# benzotrithiophene cryst optimized by PBE-D3paw600
data_nolabel
_cell_length_a      8.80550885
_cell_length_b     11.44498390
_cell_length_c     11.27785015
_cell_angle_alpha   90
_cell_angle_beta   112.56781994
_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     .16308873   .00846733   .17613370
  C     .19088591   .09156487   .09371406
  C     .08636912   .18922731   .04539930
  C    -.04622324   .20494664   .08540369
  C    -.07435803   .12717152   .17288389
  C     .03035874   .02886601   .21539781
  C     .28235459  -.08344363   .20953174
  C     .39672266  -.06835820   .15602233
  C     .09075619   .27804853  -.04250038
  C    -.03460373   .35693069  -.06843121
  C    -.19620957   .13050464   .22794466
  C    -.18321625   .03835859   .30856522
  S     .36359353   .05639117   .06351497
  S    -.16160438   .32624170   .01205860
  S    -.02478725  -.05561047   .31997996
  H     .28289826  -.15758222   .27003201
  H     .49965892  -.12473311   .16499154
  H     .18309975   .28230629  -.08448009
  H    -.06093015   .43261821  -.13120277
  H    -.29060767   .19763863   .20699713
  H    -.25937335   .01831116   .36210976
