# BTTTB cryst optimized by PBE-D3paw900
data_nolabel
_cell_length_a                   7.80751918
_cell_length_b                  26.63396806
_cell_length_c                   5.91903838
_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     .39404063   .25000000   .22449079
 C     .32569114   .29645956   .40935570
 C     .25299263   .27653369   .60639601
 S     .18804498   .32238445   .79490763
 C     .26123532   .36941903   .61346600
 C     .33329278   .35017696   .40906976
 C     .40153469   .38420935   .25142168
 C     .39728750   .43539530   .29744014
 C     .32415544   .45370819   .49836629
 C     .25513607   .42091389   .65748117
 C     .32569114   .20354044   .40935570
 C     .25299263   .22346631   .60639601
 S     .18804498   .17761555   .79490763
 C     .26123532   .13058097   .61346600
 C     .33329278   .14982304   .40906976
 C     .40153469   .11579065   .25142168
 C     .39728750   .06460470   .29744014
 C     .32415544   .04629181   .49836629
 C     .25513607   .07908611   .65748117
 H     .45878207   .37041597   .09566412
 H     .45304529   .46151824   .17631869
 H     .32258131   .49391670   .53230923
 H     .19826013   .43474172   .81365223
 H     .45878207   .12958403   .09566412
 H     .45304529   .03848176   .17631869
 H     .32258131   .00608330   .53230923
 H     .19826013   .06525828   .81365223
