# TTAa cryst optimized by PBE-D3paw900
data_nolabel
_cell_length_a                  11.2722318
_cell_length_b                   5.05458661
_cell_length_c                  14.31003068
_cell_angle_alpha                90
_cell_angle_beta                 91.9778743
_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     .09850440  -.01473843  -.05637607
 C    -.09850440   .01473843   .05637607
 C     .09263383  -.18420580   .02046005
 C    -.00937001  -.16935889   .07858367
 C     .00937001   .16935889  -.07858367
 C    -.09263383   .18420580  -.02046005
 C     .18272808  -.37447061   .04483947
 C    -.01451253  -.34762421   .15612723
 C     .01451253   .34762421  -.15612723
 C    -.18272808   .37447061  -.04483947
 C     .17497700  -.55065580   .12030276
 C     .07308432  -.53796238   .17734972
 C    -.07308432   .53796238  -.17734972
 C    -.17497700   .55065580  -.12030276
 C     .27460171  -.72452017   .12835389
 C     .04494819  -.69680871   .25611165
 C    -.04494819   .69680871  -.25611165
 C    -.27460171   .72452017  -.12835389
 C     .35569887  -.67884285   .06111011
 C    -.06099487  -.62580735   .29298245
 C     .06099487   .62580735  -.29298245
 C    -.35569887   .67884285  -.06111011
 S     .31288122  -.42533729  -.01346288
 S    -.12853975  -.36742058   .23352283
 S     .12853975   .36742058  -.23352283
 S    -.31288122   .42533729   .01346288
 H     .17508578  -.02732106  -.10083664
 H    -.17508578   .02732106   .10083664
 H     .28580494  -.87744514   .18124392
 H     .09964089  -.85807412   .28367513
 H    -.09964089   .85807412  -.28367513
 H    -.28580494   .87744514  -.18124392
 H     .43910093  -.78110887   .05138479
 H    -.10524508  -.71545118   .35129527
 H     .10524508   .71545118  -.35129527
 H    -.43910093   .78110887  -.05138479
