# TTAb cryst optimized by PBE-D3paw900
data_nolabel
_cell_length_a                  12.35738499
_cell_length_b                   5.2576896
_cell_length_c                  12.64619877
_cell_angle_alpha                90
_cell_angle_beta                 97.5798228
_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    -.02825913   .19307005  -.07423382
 C     .02825913  -.19307005   .07423382
 C     .08175781   .16074216  -.03318905
 C     .11080583  -.03836807   .04337159
 C    -.11080583   .03836807  -.04337159
 C    -.08175781  -.16074216   .03318905
 C     .16673987   .31892904  -.06612531
 C     .22396086  -.07304490   .08610775
 C    -.22396086   .07304490  -.08610775
 C    -.16673987  -.31892904   .06612531
 C     .27675000   .27705228  -.02450582
 C     .30495214   .08552947   .05304287
 C    -.30495214  -.08552947  -.05304287
 C    -.27675000  -.27705228   .02450582
 C     .15626991   .52708222  -.13951890
 C     .26980746  -.25623848   .16264692
 C    -.26980746   .25623848  -.16264692
 C    -.15626991  -.52708222   .13951890
 C     .25447228   .63370367  -.15347670
 C     .38059928  -.23284513   .18739288
 C    -.38059928   .23284513  -.18739288
 C    -.25447228  -.63370367   .15347670
 S     .36281028   .48551219  -.07830122
 S     .43300793   .01056784   .11777859
 S    -.43300793  -.01056784  -.11777859
 S    -.36281028  -.48551219   .07830122
 H    -.05059658   .34418205  -.13190802
 H     .05059658  -.34418205   .13190802
 H     .07891582   .59777439  -.17946147
 H     .22328531  -.40137923   .19804499
 H    -.22328531   .40137923  -.19804499
 H    -.07891582  -.59777439   .17946147
 H     .26977357   .79309117  -.20408278
 H     .43477850  -.34956369   .24199331
 H    -.43477850   .34956369  -.24199331
 H    -.26977357  -.79309117   .20408278
