# DNBDT cryst optimized by PBE-D3paw900
data_nolabel
_cell_length_a                  12.49609899
_cell_length_b                   3.86763363
_cell_length_c                  17.59523776
_cell_angle_alpha                90
_cell_angle_beta                 99.7080855
_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    -.20387864  -.27380849   .06279109
 C    -.39424545  -.18288532  -.04365819
 C    -.28324183  -.14652458  -.02417038
 C    -.21971985   .00708984  -.07599618
 C    -.27138245   .12154872  -.14748776
 C    -.38497850   .08630624  -.16944840
 C    -.43996110   .20249356  -.24222127
 C    -.55102837   .17332650  -.26204550
 C    -.61237880   .02267172  -.20999615
 C    -.56182293  -.09589414  -.13918523
 C    -.44759680  -.06742648  -.11659642
 C    -.08509319  -.12973589   .03242472
 C    -.10546271   .01780957  -.04272883
 C    -.01904404   .14954516  -.07515626
 H    -.44164099  -.29716902  -.00353385
 H    -.22517571   .24570668  -.18732321
 H    -.39221627   .31841780  -.28203310
 H    -.59225411   .26862767  -.31765174
 H    -.70020927   .00083408  -.22604269
 H    -.60937887  -.21339816  -.09943394
 H    -.03316439   .26717265  -.13223041
 S     .20387864   .27380849  -.06279109
 C     .39424545   .18288532   .04365819
 C     .28324183   .14652458   .02417038
 C     .21971985  -.00708984   .07599618
 C     .27138245  -.12154872   .14748776
 C     .38497850  -.08630624   .16944840
 C     .43996110  -.20249356   .24222127
 C     .55102837  -.17332650   .26204550
 C     .61237880  -.02267172   .20999615
 C     .56182293   .09589414   .13918523
 C     .44759680   .06742648   .11659642
 C     .08509319   .12973589  -.03242472
 C     .10546271  -.01780957   .04272883
 C     .01904404  -.14954516   .07515626
 H     .44164099   .29716902   .00353385
 H     .22517571  -.24570668   .18732321
 H     .39221627  -.31841780   .28203310
 H     .59225411  -.26862767   .31765174
 H     .70020927  -.00083408   .22604269
 H     .60937887   .21339816   .09943394
 H     .03316439  -.26717265   .13223041
