# TTF-Me cryst optimized by PBE-D3paw600
data_nolabel
_cell_length_a      6.00120822
_cell_length_b      6.68880278
_cell_length_c      7.70619223
_cell_angle_alpha  108.57689199
_cell_angle_beta   103.35117415
_cell_angle_gamma   96.18965899
_cell_formula_units_Z  1
_symmetry_space_group_name_H-M  'P-1'
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,1-y,-z
loop_
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
  S     .31195467   .75071657   .17323545
  S     .20337181   .29006873   .11196243
  C     .10674684   .50850355   .05949389
  C     .54041844   .63964584   .27027137
  C     .49061279   .42758433   .24095014
  C     .76679625   .79285103   .38003807
  C     .65328328   .29605148   .30723228
  H     .83150589   .87157563   .29097710
  H     .74817354   .91984458   .50537066
  H     .90026949   .70955594   .43110456
  H     .65099506   .15078001   .18819391
  H     .60620701   .24619727   .41913078
  H     .83296787   .38788194   .36502284
