# BTBT cryst optimized by PBE-D3paw600
data_nolabel
_cell_length_a                  11.82155318
_cell_length_b                   5.87984087
_cell_length_c                   7.87410735
_cell_angle_alpha                90
_cell_angle_beta                105.9335913
_cell_angle_gamma                90
_cell_formula_units_Z            2
_symmetry_space_group_name_H-M   P21/c
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
-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     .07937097  -.28960056   .13848422
 C     .19273081  -.11628720   .11079446
 C     .31296340  -.16531744   .16920624
 C     .39202131  -.00962275   .13269819
 C     .35208219   .19272294   .03999255
 C     .23269847   .24349642  -.01663889
 C     .15091033   .08930815   .01799374
 C     .02515051   .09564378  -.02709582
 H     .34326602  -.32210909   .24120622
 H     .48591146  -.04675300   .17579827
 H     .41527371   .31121169   .01111972
 H     .20242133   .40053299  -.08803002
 S    -.07937097   .28960056  -.13848422
 C    -.19273081   .11628720  -.11079446
 C    -.31296340   .16531744  -.16920624
 C    -.39202131   .00962275  -.13269819
 C    -.35208219  -.19272294  -.03999255
 C    -.23269847  -.24349642   .01663889
 C    -.15091033  -.08930815  -.01799374
 C    -.02515051  -.09564378   .02709582
 H    -.34326602   .32210909  -.24120622
 H    -.48591146   .04675300  -.17579827
 H    -.41527371  -.31121169  -.01111972
 H    -.20242133  -.40053299   .08803002
