# BTBT-iPr cryst optimized by PBE-D3paw600
data_nolabel
_cell_length_a     11.75401446
_cell_length_b      5.94238073
_cell_length_c     11.94339375
_cell_angle_alpha   90
_cell_angle_beta    95.48352692
_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    -.04389178  -.28623043   .09002991
  C     .08291553  -.18042098   .15886754
  C     .14557986  -.27785163   .25186517
  C     .24719161  -.17688494   .29641811
  C     .28300234   .02517681   .24821087
  C     .22209236   .12226584   .15532329
  C     .12123967   .01894362   .10741036
  C     .04560982   .07441423   .01020008
  H     .11678255  -.43386486   .28823703
  C     .32068693  -.28810846   .39208382
  H     .36145298   .10616539   .28412211
  H     .25231048   .27697824   .11906992
  H     .27599249  -.44218307   .41470201
  C     .33631164  -.13857075   .49709328
  H     .37805609   .02145692   .47927759
  H     .38913390  -.22341890   .56539946
  H     .25329839  -.10132979   .52793646
  C     .43618721  -.35700173   .35251485
  H     .48506656  -.20838621   .33039512
  H     .42400399  -.46494163   .27763975
  H     .48886552  -.44913820   .41821054
