# DNTT-C10 cryst optimized by PBE-D3paw600
data_nolabel
_cell_length_a     5.95274105
_cell_length_b     7.47221906
_cell_length_c    38.00270162
_cell_angle_alpha  90
_cell_angle_beta   94.99947671
_cell_angle_gamma  90
_cell_formula_units_Z  2
_symmetry_space_group_name_H-M  'P21/a'
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
-x+1/2,y+1/2,-z
x+1/2,-y+1/2,z
loop_
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
  S    -.28506855   .10479347   .02173927
  C    -.08832369   .05451256   .05712396
  C    -.11704032   .08530930   .09225306
  C     .05733019   .03790471   .11828761
  C     .03852599   .07272669   .15464227
  C     .20824621   .02722347   .18026743
  C     .40423063  -.05882988   .16959471
  C     .43065807  -.09257622   .13459376
  C     .26021097  -.04466274   .10770341
  C     .28557149  -.07457219   .07153598
  C     .11561547  -.02409723   .04600966
  C     .10083839  -.03232102   .00819710
  C     .19136559   .07319509   .21859337
  C     .00607992  -.02508087   .23655054
  C    -.00891335   .03993456   .27436997
  C    -.20040277  -.04266735   .29316261
  C    -.21343875   .03303299   .33028259
  C    -.40461312  -.04385709   .34994313
  C    -.41421361   .03571091   .38681266
  C    -.60287856  -.04075526   .40709287
  C    -.61173592   .04089947   .44381736
  C    -.79733140  -.03853203   .46431684
  H    -.27069521   .14691349   .10017145
  H    -.11359857   .14003702   .16191249
  H     .53802046  -.09741547   .18961489
  H     .58406141  -.15615840   .12710614
  H     .43986075  -.13661400   .06390117
  H     .16104993   .21824705   .22083063
  H     .35512049   .04717605   .23353614
  H    -.15685057  -.00389306   .22102936
  H     .03730031  -.17042190   .23628002
  H    -.02869346   .18681863   .27411376
  H     .15293415   .01345380   .28997998
  H    -.36219845  -.01874808   .27735209
  H    -.17966693  -.18927975   .29457261
  H    -.23183674   .17985417   .32856867
  H    -.05130557   .00885142   .34598377
  H    -.56708876  -.02006094   .33432431
  H    -.38607035  -.19050295   .35199080
  H    -.25069272   .01332934   .40224672
  H    -.43392413   .18228049   .38463056
  H    -.76660081  -.01932890   .39165543
  H    -.58237411  -.18717328   .40950626
  H    -.63578354   .18676912   .44124600
  H    -.44688379   .02245113   .45899900
  H    -.77266530  -.18314235   .46856068
  H    -.80228640   .02465663   .49032780
  H    -.96430786  -.01990303   .44993000
