# DNTT cryst optimized by PBE-D3paw600
data_nolabel
_cell_length_a                   6.13701521
_cell_length_b                   7.58478743
_cell_length_c                  16.16273694
_cell_angle_alpha                90
_cell_angle_beta                 92.2372279
_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
-x,y+1/2,-z
loop_
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
 S     .51090520   .13358952  -.08393587
 S    -.04552939   .34106139   .02492935
 C     .33862808   .21096941   .07690365
 C     .13909706   .27541617  -.04764133
 C     .32094451   .17921638  -.16477674
 C     .13921648   .28577705   .10595464
 C     .49987965   .15675959   .13411383
 C     .12481066   .26045597  -.13605763
 C     .33238112   .21115333  -.01169649
 C     .34578057   .14227797  -.24754205
 C     .25700853   .29723683   .33365167
 C     .10924829   .31389649   .18911467
 C    -.18393374   .31894277  -.33841306
 C     .27624138   .26497884   .24753876
 C    -.01865217   .27159207  -.27826703
 C    -.04059731   .30701957  -.19317701
 C     .47272209   .18274054   .21963387
 C     .63705108   .13287757   .27969909
 C     .61199726   .16473938   .36267616
 C     .17623686   .18642686  -.30575718
 C     .19333283   .14921224  -.39149611
 C    -.16042461   .28254294  -.42103318
 C     .02893416   .19566443  -.44781684
 C     .42123469   .24912737   .38975260
 H     .65035554   .09777705   .11332231
 H     .49263135   .07854447  -.26881282
 H     .11012491   .36216811   .35445248
 H    -.03916287   .37514606   .21047129
 H    -.32987500   .38542849  -.31797168
 H    -.18849621   .37077152  -.17271830
 H     .78407946   .06899707   .25869767
 H     .73891870   .12373954   .40765844
 H     .33994171   .08282343  -.41157743
 H    -.28768670   .32162973  -.46624610
 H     .04506635   .16579214  -.51326652
 H     .40314534   .27509712   .45548586
