# DNBDT cryst optimized by PBE-D3paw600
data_nolabel
_cell_length_a     12.49715892
_cell_length_b      3.87282987
_cell_length_c     17.58645508
_cell_angle_alpha   90
_cell_angle_beta    99.67417023
_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
  S    -.20383623  -.27397343   .06283987
  C    -.39422876  -.18308123  -.04358799
  C    -.28320911  -.14673313  -.02412244
  C    -.21968707   .00702522  -.07599458
  C    -.27130698   .12155645  -.14751236
  C    -.38491684   .08629929  -.16945982
  C    -.43990120   .20247919  -.24226202
  C    -.55097818   .17329769  -.26206999
  C    -.61234610   .02262879  -.20997608
  C    -.56180668  -.09596535  -.13916057
  C    -.44754743  -.06750296  -.11655633
  C    -.08508718  -.12975459   .03244752
  C    -.10544256   .01778866  -.04273634
  C    -.01901599   .14960700  -.07521353
  H    -.44166638  -.29729229  -.00344076
  H    -.22505443   .24574600  -.18736266
  H    -.39212510   .31840992  -.28209200
  H    -.59215041   .26859880  -.31771006
  H    -.70020846   .00080754  -.22603090
  H    -.60937414  -.21358089  -.09938135
  H    -.03308589   .26732067  -.13230105
  S     .20383623   .27397343  -.06283987
  C     .39422876   .18308123   .04358799
  C     .28320911   .14673313   .02412244
  C     .21968707  -.00702522   .07599458
  C     .27130698  -.12155645   .14751236
  C     .38491684  -.08629929   .16945982
  C     .43990120  -.20247919   .24226202
  C     .55097818  -.17329769   .26206999
  C     .61234610  -.02262879   .20997608
  C     .56180668   .09596535   .13916057
  C     .44754743   .06750296   .11655633
  C     .08508718   .12975459  -.03244752
  C     .10544256  -.01778866   .04273634
  C     .01901599  -.14960700   .07521353
  H     .44166638   .29729229   .00344076
  H     .22505443  -.24574600   .18736266
  H     .39212510  -.31840992   .28209200
  H     .59215041  -.26859880   .31771006
  H     .70020846  -.00080754   .22603090
  H     .60937414   .21358089   .09938135
  H     .03308589  -.26732067   .13230105
