# TTAa cryst optimized by PBE-D3paw600
data_nolabel
_cell_length_a     11.26596291
_cell_length_b      5.05193915
_cell_length_c     14.30422847
_cell_angle_alpha   90
_cell_angle_beta    91.91945157
_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
  C     .09864041  -.01474430  -.05647960
  C    -.09864041   .01474430   .05647960
  C     .09275699  -.18426188   .02046767
  C    -.00939182  -.16944578   .07869147
  C     .00939182   .16944578  -.07869147
  C    -.09275699   .18426188  -.02046767
  C     .18293826  -.37472339   .04485824
  C    -.01454248  -.34791191   .15631216
  C     .01454248   .34791191  -.15631216
  C    -.18293826   .37472339  -.04485824
  C     .17514513  -.55117239   .12035764
  C     .07313191  -.53845648   .17751014
  C    -.07313191   .53845648  -.17751014
  C    -.17514513   .55117239  -.12035764
  C     .27484641  -.72523228   .12836559
  C     .04494425  -.69746473   .25633707
  C    -.04494425   .69746473  -.25633707
  C    -.27484641   .72523228  -.12836559
  C     .35605186  -.67938850   .06106064
  C    -.06110208  -.62634946   .29327577
  C     .06110208   .62634946  -.29327577
  C    -.35605186   .67938850  -.06106064
  S     .31323179  -.42567611  -.01350291
  S    -.12868914  -.36783099   .23380821
  S     .12868914   .36783099  -.23380821
  S    -.31323179   .42567611   .01350291
  H     .17531675  -.02727265  -.10100141
  H    -.17531675   .02727265   .10100141
  H     .28603117  -.87831014   .18127361
  H     .09964941  -.85886018   .28393304
  H    -.09964941   .85886018  -.28393304
  H    -.28603117   .87831014  -.18127361
  H     .43961797  -.78142457   .05137152
  H    -.10538174  -.71601800   .35167744
  H     .10538174   .71601800  -.35167744
  H    -.43961797   .78142457  -.05137152
