# HMTTF-tBu cryst optimized by PBE-D3paw600
data_nolabel
_cell_length_a      6.44307493
_cell_length_b     13.37128045
_cell_length_c      5.97490786
_cell_angle_alpha   97.37579532
_cell_angle_beta   105.53753478
_cell_angle_gamma   85.70094722
_cell_formula_units_Z  1
_symmetry_space_group_name_H-M  'P-1'
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1-x,1-y,1-z
loop_
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
  S     .67632114   .60237117   .36269309
  S     .22062857   .53907580   .21455678
  C     .47869725   .52930091   .41079098
  C     .50224423   .65296374   .12419182
  C     .29685767   .62386415   .05634935
  C     .54480262   .72923469  -.01909389
  C     .33168839   .73217815  -.21930779
  C     .16291252   .67416122  -.14688119
  C     .25270355   .83793327  -.29450971
  C     .42998505   .88197450  -.37596507
  C     .19844622   .91019456  -.09500156
  C     .05060543   .82661293  -.50141228
  H     .57911982   .80299067   .08664296
  H     .68478092   .70688650  -.08966878
  H     .36568245   .68710966  -.37358260
  H     .08082849   .61968916  -.29143494
  H     .03557923   .72474461  -.09663079
  H     .57715878   .89425177  -.23307616
  H     .47316758   .83091168  -.51772756
  H     .37447684   .95511947  -.44148930
  H     .33835582   .92130426   .05713426
  H     .14453980   .98468876  -.15374032
  H     .06785990   .88290077  -.03543660
  H    -.00340045   .90002499  -.56653180
  H     .08455299   .77416422  -.64618248
  H    -.08407723   .79773019  -.45163383
