# TTF cryst optimized by PBE-D3paw900
data_nolabel
_cell_length_a                   7.26390758
_cell_length_b                   3.8839675
_cell_length_c                  13.6612749
_cell_angle_alpha                90
_cell_angle_beta                 99.9930425
_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     .29342424  -.15190121   .00601086
 S     .03803252  -.20536394   .15228593
 C     .06924366  -.07430466   .03310082
 C     .38242495  -.32457774   .12199627
 C     .26649785  -.34722983   .18843348
 H     .52674764  -.41289851   .13426047
 H     .30438794  -.45322068   .26281489
 S    -.29342424   .15190121  -.00601086
 S    -.03803252   .20536394  -.15228593
 C    -.06924366   .07430466  -.03310082
 C    -.38242495   .32457774  -.12199627
 C    -.26649785   .34722983  -.18843348
 H    -.52674764   .41289851  -.13426047
 H    -.30438794   .45322068  -.26281489
