# PBBTZ cryst optimized by PBE-D3paw600
data_nolabel
_cell_length_a      4.79372077
_cell_length_b     23.48447423
_cell_length_c     11.40822016
_cell_angle_alpha   90
_cell_angle_beta    97.63229439
_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
1-x,-y,1-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
  N     .40931929   .05139975   .38322027
  N     .73378695  -.02462983   .39133524
  N     .11941423   .13048178   .32487124
  S     .80008588   .00132560   .12018649
  S     .33138269   .12236429   .06908801
  C     .59924252   .03553799   .21277794
  C     .59384088   .01669501   .33400678
  C     .41919180   .08114142   .19294914
  C     .29820282   .09159801   .30197222
  C     .97298170  -.04949210   .21665907
  C     .92199540  -.05667408   .33560290
  C    1.07514733  -.09922368   .40341398
  C    1.26966364  -.13317952   .35622134
  C    1.31621340  -.12608366   .23861386
  C    1.16834371  -.08432671   .16950351
  C     .09012511   .16957900   .11952932
  C     .01685998   .16857535   .23635250
  C    -.17940027   .20936581   .26503477
  C    -.29754559   .24933807   .18349845
  C    -.22444563   .24950765   .06858292
  C    -.03215857   .20971839   .03714319
  H    1.03639035  -.10520455   .49477426
  H    1.38728300  -.16531150   .41114902
  H    1.46889311  -.15255743   .20118435
  H    1.20443808  -.07816179   .07808134
  H    -.23710379   .20777199   .35431506
  H    -.44900098   .28025350   .20808209
  H    -.31623871   .28068016   .00376243
  H     .02444378   .20925585  -.05243349
  H     .34981153   .04477431   .46815729
