# DBTTF cryst optimized by PBE-D3paw600
data_nolabel
_cell_length_a                  11.93832793
_cell_length_b                   3.85150351
_cell_length_c                  14.40513641
_cell_angle_alpha                90
_cell_angle_beta                113.3098669
_cell_angle_gamma                90
_cell_formula_units_Z            2
_symmetry_space_group_name_H-M   P21/c
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
-x,y+1/2,-z+1/2
x,-y+1/2,z+1/2
loop_
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
 S     .03733373  -.11626132   .15897506
 C     .04713462   .01726751   .04571794
 S     .18795162   .19255944   .05850696
 C     .25453172   .17143198   .19025328
 C     .37159673   .29505189   .24747546
 C     .41828108   .26595026   .35265814
 C     .34875082   .11254848   .39994363
 C     .23138659  -.01040331   .34314476
 C     .18373187   .02118157   .23805600
 S    -.03733373   .11626132  -.15897506
 C    -.04713462  -.01726751  -.04571794
 S    -.18795162  -.19255944  -.05850696
 C    -.25453172  -.17143198  -.19025328
 C    -.37159673  -.29505189  -.24747546
 C    -.41828108  -.26595026  -.35265814
 C    -.34875082  -.11254848  -.39994363
 C    -.23138659   .01040331  -.34314476
 C    -.18373187  -.02118157  -.23805600
 H     .42558880   .41502387   .21042211
 H     .50904802   .36704131   .39752011
 H     .38552519   .08943283   .48194739
 H     .17748353  -.13217134   .38000384
 H    -.42558880  -.41502387  -.21042211
 H    -.50904802  -.36704131  -.39752011
 H    -.38552519  -.08943283  -.48194739
 H    -.17748353   .13217134  -.38000384
