# thiazolothiazolePh cryst optimized by PBE-D3paw600
data_nolabel
_cell_length_a      5.63129567
_cell_length_b      5.09689242
_cell_length_c     22.94183836
_cell_angle_alpha   90
_cell_angle_beta   101.09933185
_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
  C     .19331452   .49102186   .11632523
  C     .05072716   .52795686   .15974815
  C     .11317394   .71867013   .20341505
  C     .31727998   .87637701   .20458232
  C     .46024788   .84063562   .16168411
  C     .39979304   .64855387   .11820785
  H    -.10943154   .40615839   .15806614
  H     .00101346   .74563116   .23673346
  H     .36598795  1.02609249   .23870724
  H     .61936362   .96259474   .16171529
  H     .51388331   .62133778   .08523911
  C     .12206630   .29499604   .07006842
  N    -.07593903   .14932689   .06457141
  C    -.09203362  -.00873044   .01663414
  C     .09203362   .00873044  -.01663414
  S     .29993962   .23926552   .01557338
  N     .07593903  -.14932689  -.06457141
  S    -.29993962  -.23926552  -.01557338
  C    -.12206630  -.29499604  -.07006842
  C    -.19331452  -.49102186  -.11632523
  C    -.05072716  -.52795686  -.15974815
  C    -.11317394  -.71867013  -.20341505
  C    -.31727998  -.87637701  -.20458232
  C    -.46024788  -.84063562  -.16168411
  C    -.39979304  -.64855387  -.11820785
  H     .10943154  -.40615839  -.15806614
  H    -.00101346  -.74563116  -.23673346
  H    -.36598795 -1.02609249  -.23870724
  H    -.61936362  -.96259474  -.16171529
  H    -.51388331  -.62133778  -.08523911
