# C8H9NS2 cryst optimized by PBE-D3paw900
data_nolabel
_cell_length_a                   5.94244318
_cell_length_b                   8.53695183
_cell_length_c                   9.6873714
_cell_angle_alpha                66.4505561
_cell_angle_beta                 78.7333264
_cell_angle_gamma                82.145412
_cell_formula_units_Z            2
_symmetry_space_group_name_H-M   P-1
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
loop_
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
 C     .42887418   .31246104  -.23467499
 C     .62338530   .21359321  -.26771899
 C     .64545147   .16971626  -.39421143
 C     .47408365   .22302183  -.48651555
 C     .28190152   .32380270  -.45405563
 C     .25943692   .37010501  -.32931792
 H     .75409788   .17037476  -.19330283
 H     .79612255   .09173204  -.41960566
 H     .48940197   .18778578  -.58450813
 H     .14927670   .36686624  -.52704874
 H     .11281319   .45091691  -.30345967
 N     .40612597   .35702251  -.10517202
 H     .52746866   .43377856  -.10438136
 C     .23679425   .31118510   .01538176
 S     .21605188   .37212508   .16176006
 S     .04707587   .17488479   .00825822
 C    -.15697951   .14226005   .17840156
 H    -.27223869   .05042367   .18162307
 H    -.07169757   .08929408   .27955704
 H    -.25469858   .26279444   .17216701
