# BTTTTTB cryst optimized by PBE-D3paw900
data_nolabel
_cell_length_a                  11.33308334
_cell_length_b                  34.60778346
_cell_length_c                   3.90097607
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_symmetry_space_group_name_H-M   Pnma
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,-y+1/2,z
x+1/2,-y+1/2,-z+1/2
x+1/2,y,-z+1/2
-x+1,y+1/2,-z+1
-x+1,-y+1,-z+1
-x+1/2,-y+1,z+1/2
-x+1/2,y+1/2,z+1/2
loop_
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
 S     .31855945   .25000000   .27777382
 C     .22099245   .21448530   .41212353
 C     .11689412   .22950136   .55880875
 S     .02139143   .19326666   .69305528
 C     .11907182   .15780521   .55173808
 C     .22143584   .17369310   .40807198
 S     .31943477   .13893640   .26521799
 C     .22473702   .10214092   .40130060
 C     .11844842   .11640368   .55198417
 C     .03518842   .08954065   .67319935
 C     .05772046   .05020376   .64330619
 C     .16274219   .03675816   .49401457
 C     .24716141   .06263030   .37325249
 C     .22099245   .28551470   .41212353
 C     .11689412   .27049864   .55880875
 S     .02139143   .30673334   .69305528
 C     .11907182   .34219479   .55173808
 C     .22143584   .32630690   .40807198
 S     .31943477   .36106360   .26521799
 C     .22473702   .39785908   .40130060
 C     .11844842   .38359632   .55198417
 C     .03518842   .41045935   .67319935
 C     .05772046   .44979624   .64330619
 C     .16274219   .46324184   .49401457
 C     .24716141   .43736970   .37325249
 H    -.04569329   .40020516   .79310908
 H    -.00652956   .47048357   .74130794
 H     .17904932   .49415736   .47077552
 H     .32887880   .44751828   .25662783
 H    -.04569329   .09979484   .79310908
 H    -.00652956   .02951643   .74130794
 H     .17904932   .00584264   .47077552
 H     .32887880   .05248172   .25662783
