# TTPb cryst optimized by PBE-D3paw600, orbs=[[1,2],[3,4]]
data_nolabel
_cell_length_a     17.02414100
_cell_length_b      3.88224934
_cell_length_c     25.79448185
_cell_angle_alpha   90
_cell_angle_beta   108.65274785
_cell_angle_gamma   90
_cell_formula_units_Z  4
_symmetry_space_group_name_H-M   P21/a
loop_
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
  N    -.07798155   .16008306  -.02424356
  N     .07798155  -.16008306   .02424356
  C    -.03008589   .06880929  -.05439635
  C     .04915727  -.09482321  -.02969520
  C    -.04915727   .09482321   .02969520
  C     .03008589  -.06880929   .05439635
  C    -.05806284   .13455018  -.11234634
  C     .09834117  -.18829222  -.06353812
  C    -.09834117   .18829222   .06353812
  C     .05806284  -.13455018   .11234634
  C    -.00851718   .03803397  -.14447278
  C     .06984560  -.11931932  -.12007011
  C    -.06984560   .11931932   .12007011
  C     .00851718  -.03803397   .14447278
  C    -.13381771   .29298797  -.14434962
  C     .17788822  -.34756586  -.04660612
  C    -.17788822   .34756586   .04660612
  C     .13381771  -.29298797   .14434962
  C    -.14132087   .30863869  -.19869039
  C     .20929092  -.39188553  -.08875802
  C    -.20929092   .39188553   .08875802
  C     .14132087  -.30863869   .19869039
  S    -.05664788   .13617295  -.21255726
  S     .14208501  -.24651362  -.15040183
  S    -.14208501   .24651362   .15040183
  S     .05664788  -.13617295   .21255726
  H    -.17965500   .39567071  -.12727707
  H     .20954043  -.42563143  -.00467956
  H    -.20954043   .42563143   .00467956
  H     .17965500  -.39567071   .12727707
  H    -.19183590   .41715696  -.23173739
  H     .26888162  -.50205611  -.08669404
  H    -.26888162   .50205611   .08669404
  H     .19183590  -.41715696   .23173739
  N     .44528521   .66124282   .52392440
  N     .55471479   .33875718   .47607560
  C     .42122785   .58390686   .47037321
  C     .47677161   .41890208   .44599156
  C     .52322839   .58109792   .55400844
  C     .57877215   .41609314   .52962679
  C     .33845508   .66696953   .43660131
  C     .44780553   .33828387   .38850865
  C     .55219447   .66171613   .61149135
  C     .66154492   .33303047   .56339869
  C     .31137661   .58276190   .38060083
  C     .36594390   .41991953   .35663511
  C     .63405610   .58008047   .64336489
  C     .68862339   .41723810   .61939917
  C     .27543879   .83140255   .45305292
  C     .49256465   .17669392   .35680777
  C     .50743535   .82330608   .64319223
  C     .72456121   .16859745   .54694708
  C     .20257072   .86578082   .41105916
  C     .44612042   .14132718   .30291872
  C     .55387958   .85867282   .69708128
  C     .79742928   .13421918   .58894084
  S     .20935417   .70413033   .35014537
  S     .34666366   .29873335   .28938356
  S     .65333634   .70126665   .71061644
  S     .79064583   .29586967   .64985463
  H     .28500925   .92075797   .49450760
  H     .55612818   .08696823   .37390023
  H     .44387182   .91303177   .62609977
  H     .71499075   .07924203   .50549240
  H     .14506270   .97900384   .41274585
  H     .46391757   .02470278   .27006942
  H     .53608243   .97529722   .72993058
  H     .85493730   .02099616   .58725415
