# DBTTF cryst optimized by PBE-D3paw900
data_nolabel
_cell_length_a                  11.94785509
_cell_length_b                   3.85370912
_cell_length_c                  14.41548897
_cell_angle_alpha                90
_cell_angle_beta                113.3096007
_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     .03730833  -.11612119   .15885038
 C     .04710539   .01725929   .04567471
 S     .18783655   .19239446   .05847018
 C     .25436233   .17133034   .19015423
 C     .37132285   .29480489   .24732744
 C     .41794427   .26574327   .35239473
 C     .34847663   .11249611   .39960695
 C     .23125066  -.01032252   .34288378
 C     .18362515   .02117500   .23789351
 S    -.03730833   .11612119  -.15885038
 C    -.04710539  -.01725929  -.04567471
 S    -.18783655  -.19239446  -.05847018
 C    -.25436233  -.17133034  -.19015423
 C    -.37132285  -.29480489  -.24732744
 C    -.41794427  -.26574327  -.35239473
 C    -.34847663  -.11249611  -.39960695
 C    -.23125066   .01032252  -.34288378
 C    -.18362515  -.02117500  -.23789351
 H     .42528508   .41468031   .21028704
 H     .50867258   .36680435   .39721514
 H     .38522575   .08938850   .48158150
 H     .17736971  -.13199161   .37970767
 H    -.42528508  -.41468031  -.21028704
 H    -.50867258  -.36680435  -.39721514
 H    -.38522575  -.08938850  -.48158150
 H    -.17736971   .13199161  -.37970767
