# benzotrithiopheneA cryst optimized by PBE-D3paw900, orbs=[[1,2],[3,4]]
data_nolabel
_cell_length_a                  11.2748213
_cell_length_b                   5.75609902
_cell_length_c                  16.06500839
_cell_angle_alpha                90
_cell_angle_beta                101.861074
_cell_angle_gamma                90
_cell_formula_units_Z            4
_symmetry_space_group_name_H-M   P21
loop_
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
 C    -.02748891  -.32218335   .10382588
 C     .05429253  -.16653453   .15847870
 C     .00636290   .02718860   .19898723
 C    -.12238147   .07209227   .18106636
 C    -.20410424  -.07801625   .12316288
 C    -.15706364  -.27862347   .08633511
 C     .03372332  -.49648195   .07108711
 C     .17399625  -.23076380   .16458667
 C     .06909060   .18571089   .25626216
 C    -.15130294   .26166684   .22594505
 C    -.32858363  -.05939948   .09727274
 C    -.24792861  -.40484350   .03481898
 S     .18697231  -.47301640   .10524985
 S    -.02571390   .38375821   .28790025
 S    -.38711992  -.28137099   .03028949
 H    -.00349466  -.63776157   .02904156
 H     .25450606  -.14705085   .20063250
 H     .16606657   .19816029   .28016396
 H    -.24017797   .33389284   .22586356
 H    -.38802282   .07298176   .11423537
 H    -.23951903  -.56272812  -.00059966
 C     .70599935   .57220172   .36636774
 C     .77084890   .53225974   .45267710
 C     .73475516   .34299623   .50186674
 C     .63780820   .18862084   .46293861
 C     .57576365   .22386520   .37533418
 C     .60785751   .41865684   .32760592
 C     .75188061   .76048722   .32970359
 C     .86305639   .69216665   .47725584
 C     .78135126   .28322832   .58560002
 C     .61478166   .01980339   .51867021
 C     .48416426   .09070210   .32778921
 C     .53848579   .42565290   .24572985
 S     .87018315   .88638151   .39802760
 S     .70805752   .04738804   .61630615
 S     .43771354   .19946152   .22731847
 H     .72178951   .83039221   .26613625
 H     .92574527   .70756770   .53809367
 H     .85542149   .36398266   .63010257
 H     .54820891  -.11881819   .50696015
 H     .44291908  -.06607935   .34678435
 H     .54233924   .55052384   .19559547
