# TTPa cryst optimized by PBE-D3paw600
data_nolabel
_cell_length_a     11.22126844
_cell_length_b      5.01347093
_cell_length_c     14.15692772
_cell_angle_alpha   90
_cell_angle_beta    91.39088557
_cell_angle_gamma   90
_cell_formula_units_Z  2
_symmetry_space_group_name_H-M   P21/n
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-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    -.10136588  -.01901332   .05780073
  N     .10136588   .01901332  -.05780073
  C    -.01344740   .15542879   .07746926
  C     .08992290   .17472780   .01847050
  C    -.08992290  -.17472780  -.01847050
  C     .01344740  -.15542879  -.07746926
  C    -.01992265   .32878873   .15710895
  C     .17940915   .36614608   .04373051
  C    -.17940915  -.36614608  -.04373051
  C     .01992265  -.32878873  -.15710895
  C     .06730157   .52188259   .17938145
  C     .17003658   .54019126   .12119114
  C    -.17003658  -.54019126  -.12119114
  C    -.06730157  -.52188259  -.17938145
  C     .03761760   .67326574   .26087893
  C     .27016261   .71462381   .12983309
  C    -.27016261  -.71462381  -.12983309
  C    -.03761760  -.67326574  -.26087893
  C    -.06839166   .59191491   .29793852
  C     .35198900   .66981404   .06108072
  C    -.35198900  -.66981404  -.06108072
  C     .06839166  -.59191491  -.29793852
  S    -.13439485   .33463298   .23589676
  S     .30992841   .41826766  -.01570813
  S    -.30992841  -.41826766   .01570813
  S     .13439485  -.33463298  -.23589676
  H     .09114998   .83556447   .29031160
  H     .28138724   .86651060   .18402881
  H    -.28138724  -.86651060  -.18402881
  H    -.09114998  -.83556447  -.29031160
  H    -.11388516   .67372350   .35826642
  H     .43592078   .77351963   .05189200
  H    -.43592078  -.77351963  -.05189200
  H     .11388516  -.67372350  -.35826642
