# NDT cryst optimized by PBE-D3paw900, orbs=[[1,3],[2,4]]
data_nolabel
_cell_length_a                  17.68956138
_cell_length_b                   7.30740419
_cell_length_c                   8.1745993
_cell_angle_alpha                90
_cell_angle_beta                 93.42606
_cell_angle_gamma                90
_cell_formula_units_Z            4
_symmetry_space_group_name_H-M   P21/c
loop_
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
 S     .15662844   .22419672  -.12868818
 S    -.15662844  -.22419672   .12868818
 C     .02384750   .07878941  -.00559895
 C    -.02384750  -.07878941   .00559895
 C     .09071870   .05600361  -.09129265
 C    -.09071870  -.05600361   .09129265
 C     .10999849  -.11179224  -.16405713
 C    -.10999849   .11179224   .16405713
 C    -.00296032  -.24843994  -.06458308
 C     .00296032   .24843994   .06458308
 C     .06213985  -.26575286  -.14693551
 C    -.06213985   .26575286   .14693551
 C     .17773089  -.09677049  -.25082221
 C    -.17773089   .09677049   .25082221
 C     .20845735   .07480236  -.24151825
 C    -.20845735  -.07480236   .24151825
 H    -.04009348  -.36640933  -.05336924
 H     .04009348   .36640933   .05336924
 H     .07686140  -.39623524  -.20124255
 H    -.07686140   .39623524   .20124255
 H     .20166475  -.20786192  -.31944973
 H    -.20166475   .20786192   .31944973
 H     .25875363   .12513760  -.29674869
 H    -.25875363  -.12513760   .29674869
 S     .31174939  -.04745030   .37779906
 S     .68825061   .04745030   .62220094
 C     .46126227  -.01950570   .51469299
 C     .53873773   .01950570   .48530701
 C     .40774165  -.00002634   .37921886
 C     .59225835   .00002634   .62078114
 C     .42828004   .05746686   .22303638
 C     .57171996  -.05746686   .77696362
 C     .55885282   .07633197   .32710216
 C     .44114718  -.07633197   .67289784
 C     .50545695   .09543691   .19924626
 C     .49454305  -.09543691   .80075374
 C     .36448538   .06429965   .10672552
 C     .63551462  -.06429965   .89327448
 C     .29879881   .01094486   .17293819
 C     .70120119  -.01094486   .82706181
 H     .61803372   .10715755   .30790456
 H     .38196628  -.10715755   .69209544
 H     .52188674   .13998043   .07948172
 H     .47811326  -.13998043   .92051828
 H     .36773096   .10707989  -.02013245
 H     .63226904  -.10707989  1.02013245
 H     .24252895   .00489107   .11220492
 H     .75747105  -.00489107   .88779508
