# DATT cryst optimized by PBE-D3paw900
data_nolabel
_cell_length_a                   6.23469925
_cell_length_b                   7.40245172
_cell_length_c                  20.85880958
_cell_angle_alpha                90
_cell_angle_beta                 93.1329303
_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
1-x,y+1/2,-z
loop_
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
 S    1.05489397   .40694518   .01591515
 C     .89029636   .35473680   .07871229
 C     .94007776   .38362588   .14285880
 C     .78737238   .33819364   .18842792
 C     .82669075   .37451606   .25407425
 C     .67622739   .33232734   .29918169
 C     .71304465   .37168457   .36588987
 C     .56243483   .32793082   .40900044
 C     .36685475   .24170331   .38806623
 C     .32460610   .20280471   .32425667
 C     .47599031   .24681918   .27773475
 C     .43619964   .21013944   .21236042
 C     .58471578   .25553386   .16662595
 C     .53833171   .22830504   .09996494
 C     .68421133   .28165291   .05595034
 C     .66911010   .28368062  -.01272603
 H    1.09271228   .44394103   .15946131
 H     .97769207   .43872519   .27019618
 H     .86285937   .43785251   .38193019
 H     .59383165   .35862876   .45980406
 H     .25012883   .20521472   .42290753
 H     .17484592   .13720212   .30805863
 H     .28486342   .14658009   .19621833
 H     .38380287   .17072682   .08365197
 S     .47324496   .20911343  -.06901719
 C     .64311800   .25191547  -.13157768
 C     .60005209   .21263726  -.19538315
 C     .75628060   .25293810  -.24051778
 C     .72037500   .21141605  -.30586384
 C     .87180487   .25252202  -.35075139
 C     .83560993   .21246165  -.41741133
 C     .98601718   .25623160  -.46059463
 C    1.18098114   .34315416  -.43952502
 C    1.22252898   .38340433  -.37582013
 C    1.07098620   .33961614  -.32934958
 C    1.10843809   .37980012  -.26413438
 C     .95730566   .33823957  -.21875277
 C     .99696689   .37621685  -.15248178
 C     .84565230   .33189707  -.10888387
 C     .85249121   .34600997  -.04035778
 H     .44946576   .14911844  -.21209468
 H     .57032408   .14593166  -.32206428
 H     .68554965   .14612214  -.43309754
 H     .95584108   .22422599  -.51131425
 H    1.29777369   .37902673  -.47442298
 H    1.37176356   .45005522  -.35975964
 H    1.25846751   .44556550  -.24800764
 H    1.14879692   .43850567  -.13610781
