# thiazolothiazolePh cryst optimized by PBE-D3paw900
data_nolabel
_cell_length_a                   5.63735294
_cell_length_b                   5.10319503
_cell_length_c                  22.97129556
_cell_angle_alpha                90
_cell_angle_beta                101.104899
_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     .19298532   .49044838   .11617345
 C     .05067791   .52735664   .15954473
 C     .11308942   .71768691   .20314780
 C     .31686767   .87520881   .20431252
 C     .45961900   .83953215   .16147360
 C     .39921565   .64772241   .11807639
 H    -.10920300   .40564759   .15787201
 H     .00115601   .74451667   .23642895
 H     .36552153  1.02468184   .23838365
 H     .61848557   .96129361   .16150850
 H     .51318958   .62043705   .08517855
 C     .12187298   .29478665   .06998440
 N    -.07594121   .14918130   .06447255
 C    -.09189775  -.00873056   .01659945
 C     .09189775   .00873056  -.01659945
 S     .29953473   .23904804   .01554437
 N     .07594121  -.14918130  -.06447255
 S    -.29953473  -.23904804  -.01554437
 C    -.12187298  -.29478665  -.06998440
 C    -.19298532  -.49044838  -.11617345
 C    -.05067791  -.52735664  -.15954473
 C    -.11308942  -.71768691  -.20314780
 C    -.31686767  -.87520881  -.20431252
 C    -.45961900  -.83953215  -.16147360
 C    -.39921565  -.64772241  -.11807639
 H     .10920300  -.40564759  -.15787201
 H    -.00115601  -.74451667  -.23642895
 H    -.36552153 -1.02468184  -.23838365
 H    -.61848557  -.96129361  -.16150850
 H    -.51318958  -.62043705  -.08517855
