# indigo cryst optimized by PBE-D3paw600
data_nolabel
_cell_length_a      9.16772325
_cell_length_b      5.83550535
_cell_length_c     11.37703081
_cell_angle_alpha   90
_cell_angle_beta   108.17933967
_cell_angle_gamma   90
_cell_formula_units_Z            2
_symmetry_space_group_name_H-M   P21/n
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
-x+1/2,y+1/2,-z+1/2
x+1/2,-y+1/2,z+1/2
loop_
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
  N     .16226480  -.20806190   .04005099
  H     .22218131  -.19255810   .13280158
  C     .02865910  -.09463385  -.02130149
  C    -.04385653  -.21300278  -.14145398
  C     .05705034  -.40645175  -.14133152
  C     .04882933  -.58319311  -.22608483
  H    -.04919062  -.59376974  -.31005495
  C     .16600175  -.74568118  -.19892643
  H     .16370034  -.88541072  -.26292536
  C     .28899137  -.73104877  -.08791838
  H     .37921540  -.86038504  -.06909544
  C     .29808924  -.55787782  -.00126366
  H     .39200823  -.54892059   .08524795
  C     .18020226  -.39556366  -.02918162
  O    -.16447653  -.15079137  -.22178261
  N    -.16226480   .20806190  -.04005099
  H    -.22218131   .19255810  -.13280158
  C    -.02865910   .09463385   .02130149
  C     .04385653   .21300278   .14145398
  C    -.05705034   .40645175   .14133152
  C    -.04882933   .58319311   .22608483
  H     .04919062   .59376974   .31005495
  C    -.16600175   .74568118   .19892643
  H    -.16370034   .88541072   .26292536
  C    -.28899137   .73104877   .08791838
  H    -.37921540   .86038504   .06909544
  C    -.29808924   .55787782   .00126366
  H    -.39200823   .54892059  -.08524795
  C    -.18020226   .39556366   .02918162
  O     .16447653   .15079137   .22178261
