# benzotrithiopheneA cryst optimized by PBE-D3paw600, orbs=[[1,2],[3,4]]
data_nolabel
_cell_length_a     11.27684271
_cell_length_b      5.75701766
_cell_length_c     16.07189859
_cell_angle_alpha   90
_cell_angle_beta   101.90255684
_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    -.02743380  -.32217866   .10386054
  C     .05440291  -.16642962   .15851771
  C     .00646134   .02714784   .19901995
  C    -.12234472   .07203132   .18107780
  C    -.20412468  -.07813998   .12315654
  C    -.15708810  -.27869087   .08634741
  C     .03375008  -.49649635   .07113522
  C     .17410758  -.23070074   .16460397
  C     .06916734   .18573863   .25631241
  C    -.15122964   .26169463   .22592772
  C    -.32862442  -.05954963   .09723164
  C    -.24795431  -.40496458   .03481415
  S     .18703232  -.47285737   .10530375
  S    -.02557517   .38371788   .28792270
  S    -.38716851  -.28155693   .03023783
  H    -.00352115  -.63765170   .02907943
  H     .25464141  -.14691257   .20070595
  H     .16619588   .19816173   .28017088
  H    -.24010798   .33370587   .22582750
  H    -.38803637   .07278605   .11423623
  H    -.23952308  -.56276483  -.00060421
  C     .70601417   .57225974   .36641804
  C     .77086353   .53233021   .45273612
  C     .73477629   .34309007   .50191611
  C     .63782403   .18865334   .46293315
  C     .57577588   .22385385   .37529159
  C     .60784462   .41858836   .32758830
  C     .75188076   .76056644   .32976467
  C     .86310266   .69229064   .47731744
  C     .78136064   .28327177   .58565233
  C     .61477501   .01983242   .51863818
  C     .48416468   .09065294   .32771374
  C     .53846808   .42557462   .24568843
  S     .87021586   .88643282   .39814611
  S     .70801808   .04759593   .61630801
  S     .43770482   .19931684   .22723983
  H     .72174677   .83025009   .26622161
  H     .92576377   .70763365   .53818507
  H     .85542463   .36416609   .63016541
  H     .54819960  -.11870265   .50686881
  H     .44295883  -.06608426   .34669992
  H     .54232123   .55045504   .19559756
