# BTBT cryst optimized by PBE-D3paw900
data_nolabel
_cell_length_a     11.83067721
_cell_length_b      5.88742528
_cell_length_c      7.86746777
_cell_angle_alpha   90
_cell_angle_beta   105.91105310
_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     .07923537  -.28973002   .13780982
  C     .19251889  -.11631720   .11056711
  C     .31260566  -.16546644   .16871380
  C     .39157313  -.00978591   .13243503
  C     .35169901   .19257040   .04021943
  C     .23250650   .24348739  -.01600405
  C     .15076517   .08934913   .01832510
  C     .02514837   .09565961  -.02678681
  H     .34297725  -.32221323   .24039564
  H     .48535584  -.04678765   .17549749
  H     .41485038   .31091287   .01142824
  H     .20232616   .40062357  -.08698803
  S    -.07923537   .28973002  -.13780982
  C    -.19251889   .11631720  -.11056711
  C    -.31260566   .16546644  -.16871380
  C    -.39157313   .00978591  -.13243503
  C    -.35169901  -.19257040  -.04021943
  C    -.23250650  -.24348739   .01600405
  C    -.15076517  -.08934913  -.01832510
  C    -.02514837  -.09565961   .02678681
  H    -.34297725   .32221323  -.24039564
  H    -.48535584   .04678765  -.17549749
  H    -.41485038  -.31091287  -.01142824
  H    -.20232616  -.40062357   .08698803
