# BTBT-TMS cryst optimized by PBE-D3paw600
data_nolabel
_cell_length_a      7.36167225
_cell_length_b     10.01994604
_cell_length_c     13.49010337
_cell_angle_alpha   82.48895182
_cell_angle_beta    82.10825211
_cell_angle_gamma   88.55692737
_cell_formula_units_Z  2
_symmetry_space_group_name_H-M  'P-1'
loop_
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
  S     .11703169   .06270256  -.14900879
  C     .04727096  -.10377985  -.14474059
  C     .06996332  -.18004452  -.22523657
  C     .01190263  -.31421780  -.21007592
  C    -.06950888  -.36899441  -.11248136
  C    -.09336521  -.29416431  -.03186619
  C    -.03518909  -.15961414  -.04654084
  C    -.03857302  -.06150080   .02184355
  H     .13488629  -.13488355  -.29928835
  Si    .04433653  -.41784207  -.31830747
  H    -.11431988  -.47351408  -.09922325
  H    -.15610843  -.33939131   .04246232
  C    -.14476431  -.37617290  -.39853055
  H    -.13022802  -.43454616  -.46275100
  H    -.14456790  -.26884610  -.42869248
  H    -.27906070  -.39900798  -.35359445
  C     .27226287  -.37384997  -.39678484
  H     .38589855  -.39607875  -.35212550
  H     .27998391  -.26654874  -.42667810
  H     .29598334  -.43138708  -.46150029
  C     .04098860  -.60145316  -.26826560
  H    -.09027446  -.63249115  -.22307160
  H     .15065580  -.62627721  -.22116622
  H     .06373906  -.66314143  -.33054971
  S    -.11703169  -.06270256   .14900879
  C    -.04727096   .10377985   .14474059
  C    -.06996332   .18004452   .22523657
  C    -.01190263   .31421780   .21007592
  C     .06950888   .36899441   .11248136
  C     .09336521   .29416431   .03186619
  C     .03518909   .15961414   .04654084
  C     .03857302   .06150080  -.02184355
  H    -.13488629   .13488355   .29928835
  Si   -.04433653   .41784207   .31830747
  H     .11431988   .47351408   .09922325
  H     .15610843   .33939131  -.04246232
  C     .14476431   .37617290   .39853055
  H     .13022802   .43454616   .46275100
  H     .14456790   .26884610   .42869248
  H     .27906070   .39900798   .35359445
  C    -.27226287   .37384997   .39678484
  H    -.38589855   .39607875   .35212550
  H    -.27998391   .26654874   .42667810
  H    -.29598334   .43138708   .46150029
  C    -.04098860   .60145316   .26826560
  H     .09027446   .63249115   .22307160
  H    -.15065580   .62627721   .22116622
  H    -.06373906   .66314143   .33054971
  S     .45152385   .56635236  -.14812812
  C     .51884538   .39732180  -.14490170
  C     .53315524   .32154524  -.22561577
  C     .58429407   .18539123  -.21127370
  C     .62032255   .12808022  -.11421243
  C     .60704694   .20231010  -.03343274
  C     .55612032   .33894568  -.04736654
  C     .52835231   .43717404   .02140039
  H     .50277367   .36878662  -.29920287
  Si    .60344852   .08192334  -.31949471
  H     .65890727   .02201311  -.10154353
  H     .63506274   .15505001   .04046654
  C     .42315462   .14244117  -.40209520
  H     .42694317   .08308947  -.46536637
  H     .44254703   .24828384  -.43475948
  H     .28499756   .13366224  -.35912237
  C     .83873911   .10376932  -.39460535
  H     .94361944   .07004929  -.34605123
  H     .86597192   .20958334  -.42473291
  H     .85487382   .04408304  -.45821608
  C     .56876483  -.10046120  -.26914662
  H     .57043881  -.16161143  -.33122702
  H     .43641182  -.11645128  -.22090055
  H     .67755323  -.13996187  -.22493364
  S     .54847615   .43364764   .14812812
  C     .48115462   .60267820   .14490170
  C     .46684476   .67845476   .22561577
  C     .41570593   .81460877   .21127370
  C     .37967745   .87191978   .11421243
  C     .39295306   .79768990   .03343274
  C     .44387968   .66105432   .04736654
  C     .47164769   .56282596  -.02140039
  H     .49722633   .63121338   .29920287
  Si    .39655148   .91807666   .31949471
  H     .34109273   .97798689   .10154353
  H     .36493726   .84494999  -.04046654
  C     .57684538   .85755883   .40209520
  H     .57305683   .91691053   .46536637
  H     .55745297   .75171616   .43475948
  H     .71500244   .86633776   .35912237
  C     .16126089   .89623068   .39460535
  H     .05638056   .92995071   .34605123
  H     .13402808   .79041666   .42473291
  H     .14512618   .95591696   .45821608
  C     .43123517  1.10046120   .26914662
  H     .42956119  1.16161143   .33122702
  H     .56358818  1.11645128   .22090055
  H     .32244677  1.13996187   .22493364
