# DTTTF cryst optimized by PBE-D3paw900
data_nolabel
_cell_length_a                  10.74257688
_cell_length_b                   3.91155769
_cell_length_c                  14.00666737
_cell_angle_alpha                90
_cell_angle_beta                110.534746
_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     .01483856   .16876957  -.14528869
 S    -.19959743  -.18350731  -.09176692
 C    -.03908756  -.00310731  -.05007219
 C    -.13294888   .08395234  -.24520643
 C    -.23683701  -.07748816  -.21932860
 C    -.16889646   .15044631  -.34768303
 C    -.35075181  -.12526708  -.30276067
 S    -.32965907   .02144144  -.41202473
 H    -.11178745   .27207049  -.38846628
 H    -.44338918  -.24512982  -.30636158
 S    -.01483856  -.16876957   .14528869
 S     .19959743   .18350731   .09176692
 C     .03908756   .00310731   .05007219
 C     .13294888  -.08395234   .24520643
 C     .23683701   .07748816   .21932860
 C     .16889646  -.15044631   .34768303
 C     .35075181   .12526708   .30276067
 S     .32965907  -.02144144   .41202473
 H     .11178745  -.27207049   .38846628
 H     .44338918   .24512982   .30636158
