# TTPc cryst optimized by PBE-D3paw600
data_nolabel
_cell_length_a     12.57115595
_cell_length_b      4.79598335
_cell_length_c     13.60335660
_cell_angle_alpha   90
_cell_angle_beta    96.68411754
_cell_angle_gamma   90
_cell_formula_units_Z  2
_symmetry_space_group_name_H-M   P21
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1-x,y+1/2,1-z
loop_
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
  N     .33895415   .52074427   .17451773
  N     .32877626   .13111058   .32991193
  C     .24781582   .47890683   .21473527
  C     .24262521   .27987361   .29386714
  C     .42514965   .37096650   .21034714
  C     .42000741   .17218975   .28950936
  C     .15233619   .62671628   .17930860
  C     .14220807   .23966705   .33119526
  C     .52420263   .40641283   .16854856
  C     .51432833   .01720902   .32581607
  C     .05379245   .58214565   .21618892
  C     .04840351   .38164523   .29370210
  C     .61449212   .24608075   .20373770
  C     .61016985   .05673897   .28325222
  C    -.02881274   .75633412   .16858859
  C    -.04149934   .29609030   .34134439
  C     .54555908   .59141174   .09097858
  C     .52650541  -.18142317   .40458285
  C     .00780152   .92710514   .09902752
  C    -.01487146   .09547243   .41184064
  C     .64799450   .56666186   .06733312
  C     .62857540  -.28377549   .42165090
  S     .14198016   .88132308   .08877868
  S     .11877753   .00760098   .42335685
  S     .72114769   .31817024   .13855047
  S     .71222412  -.14445057   .34222799
  H    -.11093895   .75798863   .18637706
  H    -.12211913   .37835393   .32376725
  H     .48670798   .73541349   .05480543
  H     .46205551  -.24514107   .44645135
  H    -.03719400  1.08158268   .05297885
  H    -.06717188  -.00818029   .45839041
  H     .68517134   .68028506   .01130079
  H     .66062813  -.42917841   .47874454
