# DATT cryst optimized by PBE-D3paw600
data_nolabel
_cell_length_a                   6.18564192
_cell_length_b                   7.49526658
_cell_length_c                  20.85083729
_cell_angle_alpha                90
_cell_angle_beta                 93.3316556
_cell_angle_gamma                90
_cell_formula_units_Z            2
_symmetry_space_group_name_H-M   P21
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x+1,y+1/2,-z
loop_
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
 S    1.05642491   .40883581   .01587337
 C     .89190695   .35555885   .07870892
 C     .94251070   .38397211   .14293848
 C     .78918272   .33811317   .18850398
 C     .82880166   .37435071   .25421246
 C     .67743031   .33219744   .29926874
 C     .71432353   .37168769   .36600865
 C     .56283233   .32803348   .40905826
 C     .36619609   .24160693   .38801500
 C     .32384619   .20255762   .32416954
 C     .47601069   .24664411   .27769462
 C     .43598568   .21000699   .21226526
 C     .58529523   .25544900   .16659525
 C     .53831303   .22817979   .09987454
 C     .68462015   .28191837   .05589076
 C     .66883707   .28332059  -.01282044
 H    1.09621211   .44396865   .15963098
 H     .98066132   .43853855   .27044650
 H     .86484084   .43809494   .38210793
 H     .59438709   .35885693   .45987164
 H     .24902611   .20514659   .42284728
 H     .17323781   .13687416   .30791484
 H     .28369131   .14664366   .19599903
 H     .38309117   .17009647   .08348172
 S     .47188321   .20754744  -.06910554
 C     .64189340   .25122567  -.13169358
 C     .59803600   .21220838  -.19555128
 C     .75479315   .25290873  -.24073582
 C     .71851124   .21139653  -.30611689
 C     .87068730   .25262989  -.35101007
 C     .83441882   .21223706  -.41768440
 C     .98564629   .25585526  -.46083418
 C    1.18153612   .34323374  -.43969924
 C    1.22317144   .38386204  -.37597774
 C    1.07093929   .33996834  -.32953452
 C    1.10871193   .38018172  -.26428868
 C     .95692715   .33838801  -.21891909
 C     .99718383   .37650273  -.15262067
 C     .84543532   .33188257  -.10898640
 C     .85278365   .34628967  -.04043830
 H     .44659648   .14860557  -.21228567
 H     .56770225   .14574910  -.32236822
 H     .68355276   .14583515  -.43342650
 H     .95535617   .22356354  -.51155460
 H    1.29879452   .37898163  -.47458774
 H    1.37309087   .45084765  -.35987701
 H    1.25958887   .44594990  -.24810725
 H    1.14976011   .43909824  -.13625388
