# HMTTF cryst optimized by PBE-D3paw600
data_nolabel
_cell_length_a                   6.30883213
_cell_length_b                  14.03770081
_cell_length_c                  12.94086553
_cell_angle_alpha                90
_cell_angle_beta                 94.3158312
_cell_angle_gamma                90
_cell_formula_units_Z            4
_symmetry_space_group_name_H-M   P21/c
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x+1,-y+1,-z+1
-x+1,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    -.01788004   .37082712   .11828022
 S     .43199352   .38028166   .06356168
 C     .25375368   .37457418   .16237924
 C     .02976191   .37416652  -.01241426
 C     .23324591   .37795080  -.03709547
 C    -.12670731   .37366092  -.10538969
 C     .25488434   .38003091  -.15138862
 C     .01931476   .37731608  -.19730482
 H    -.23474297   .43526788  -.10526530
 H    -.22693524   .30931705  -.10852314
 H     .33750478   .44481502  -.17463254
 H     .34694463   .31872457  -.17651756
 H    -.01659570   .44061419  -.24511014
 H    -.00858260   .31473318  -.24719141
 S     .59311918   .37286164   .30841087
 S     .14301262   .37610933   .36431346
 C     .32062874   .37447729   .26491314
 C     .54636498   .37297705   .43934195
 C     .34292960   .37421016   .46444086
 C     .70328312   .37149817   .53214026
 C     .32212837   .37444025   .57883154
 C     .55791961   .37294000   .62431222
 H     .80442198   .30748698   .53377110
 H     .81066205   .43346487   .53390984
 H     .23245195   .31216153   .60321790
 H     .23712999   .43804326   .60375495
 H     .58836550   .31000805   .67338791
 H     .59211277   .43585273   .67290359
