# indigo cryst optimized by PBE-D3paw900
data_nolabel
_cell_length_a                   9.15057974
_cell_length_b                   5.84997604
_cell_length_c                  11.33304262
_cell_angle_alpha                90
_cell_angle_beta                107.8663706
_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     .16189223  -.20787119   .03993560
 H     .22179349  -.19150190   .13269705
 C     .02859548  -.09455150  -.02138206
 C    -.04385738  -.21304985  -.14145875
 C     .05680582  -.40654509  -.14132998
 C     .04884916  -.58332496  -.22603187
 H    -.04886844  -.59442671  -.31005119
 C     .16598533  -.74540682  -.19877203
 H     .16392168  -.88511038  -.26275055
 C     .28865526  -.73064693  -.08778877
 H     .37862975  -.86010814  -.06900988
 C     .29759051  -.55741374  -.00122035
 H     .39107970  -.54796199   .08543824
 C     .17978817  -.39543906  -.02925117
 O    -.16431228  -.15083122  -.22170962
 N    -.16189223   .20787119  -.03993560
 H    -.22179349   .19150190  -.13269705
 C    -.02859548   .09455150   .02138206
 C     .04385738   .21304985   .14145875
 C    -.05680582   .40654509   .14132998
 C    -.04884916   .58332496   .22603187
 H     .04886844   .59442671   .31005119
 C    -.16598533   .74540682   .19877203
 H    -.16392168   .88511038   .26275055
 C    -.28865526   .73064693   .08778877
 H    -.37862975   .86010814   .06900988
 C    -.29759051   .55741374   .00122035
 H    -.39107970   .54796199  -.08543824
 C    -.17978817   .39543906   .02925117
 O     .16431228   .15083122   .22170962
