# PBBTZ cryst optimized by PBE-D3paw900
data_nolabel
_cell_length_a      4.78935515
_cell_length_b     23.47031906
_cell_length_c     11.40732223
_cell_angle_alpha   90
_cell_angle_beta    97.66521194
_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     .40922059   .05139043   .38324590
  N     .73405816  -.02465954   .39139396
  N     .11914021   .13053081   .32488131
  S     .80014715   .00137108   .12024168
  S     .33125991   .12235580   .06912675
  C     .59924073   .03555000   .21289095
  C     .59389997   .01668788   .33406163
  C     .41912234   .08116378   .19306482
  C     .29806833   .09161400   .30201461
  C     .97302353  -.04953276   .21666093
  C     .92213808  -.05672781   .33558239
  C    1.07539687  -.09928752   .40337850
  C    1.26996512  -.13325255   .35623912
  C    1.31642573  -.12614250   .23867674
  C    1.16850971  -.08437251   .16956506
  C     .08986729   .16960868   .11951385
  C     .01659097   .16862147   .23629249
  C    -.17968548   .20943515   .26492992
  C    -.29782432   .24942438   .18341027
  C    -.22474119   .24957606   .06854730
  C    -.03243911   .20976748   .03714974
  H    1.03694686  -.10522630   .49477175
  H    1.38787161  -.16534457   .41126700
  H    1.46929265  -.15259996   .20126120
  H    1.20495651  -.07820472   .07820365
  H    -.23752684   .20784378   .35416444
  H    -.44931614   .28034897   .20804475
  H    -.31661525   .28074223   .00368787
  H     .02419063   .20933577  -.05240088
  H     .34959150   .04474075   .46817251
