# HMTTF cryst optimized by PBE-D3paw900
data_nolabel
_cell_length_a                   6.3115072
_cell_length_b                  14.03376898
_cell_length_c                  12.94098584
_cell_angle_alpha                90
_cell_angle_beta                 94.3337117
_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
1-x,1-y,1-z
1-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    -.01770486   .37085599   .11832304
 S     .43196006   .38035165   .06363491
 C     .25383069   .37459126   .16241079
 C     .02992848   .37417637  -.01235227
 C     .23324825   .37791681  -.03701507
 C    -.12643933   .37368274  -.10529919
 C     .25481540   .37997649  -.15126970
 C     .01938295   .37733821  -.19722315
 H    -.23442523   .43528023  -.10512157
 H    -.22652988   .30932138  -.10835356
 H     .33759216   .44472192  -.17444282
 H     .34669962   .31863053  -.17636068
 H    -.01644789   .44066190  -.24499235
 H    -.00865958   .31482026  -.24719985
 S     .59308964   .37282802   .30840440
 S     .14313925   .37605541   .36422861
 C     .32071844   .37447048   .26488779
 C     .54626602   .37297694   .43930344
 C     .34298362   .37421218   .46436845
 C     .70308653   .37151618   .53207040
 C     .32221343   .37442132   .57870950
 C     .55788579   .37293544   .62424040
 H     .80420968   .30751805   .53362910
 H     .81030518   .43351057   .53375113
 H     .23250194   .31213833   .60299859
 H     .23719158   .43800509   .60359024
 H     .58834667   .31001702   .67332822
 H     .59210973   .43581965   .67288144
