# dibenzoindigo cryst optimized by PBE-D3paw900
data_nolabel
_cell_length_a                   4.68398415
_cell_length_b                  27.96945308
_cell_length_c                   6.1607273
_cell_angle_alpha                90
_cell_angle_beta                 92.6511705
_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
1-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     .24066696   .02700878   .18516417
 H     .29927687   .01531665   .33762807
 C     .39600971   .01724992   .00600395
 C     .30488613   .05058521  -.17030841
 C     .09987603   .08269390  -.07208105
 C    -.04382156   .12268101  -.15008500
 H    -.01012663   .13606606  -.31316189
 C    -.23393130   .14664161  -.01519344
 C    -.38418617   .18828866  -.08626591
 C    -.27920927   .12813446   .19939184
 C    -.47880000   .15181762   .32862939
 C    -.12677795   .08739090   .27819621
 H    -.16369460   .07367728   .43990210
 C     .06367902   .06618348   .14469200
 O     .39011532   .04969040  -.35952142
 H    -.34884952   .20180483  -.24891286
 C    -.57246232   .21089090   .04522915
 H    -.68923957   .24243344  -.01332364
 C    -.62060046   .19224887   .25410004
 H    -.77390509   .20970577   .35584116
 H    -.52174180   .13655150   .48669050
 N     .75933304  -.02700878  -.18516417
 H     .70072313  -.01531665  -.33762807
 C     .60399029  -.01724992  -.00600395
 C     .69511387  -.05058521   .17030841
 C     .90012397  -.08269390   .07208105
 C    1.04382156  -.12268101   .15008500
 H    1.01012663  -.13606606   .31316189
 C    1.23393130  -.14664161   .01519344
 C    1.38418617  -.18828866   .08626591
 C    1.27920927  -.12813446  -.19939184
 C    1.47880000  -.15181762  -.32862939
 C    1.12677795  -.08739090  -.27819621
 H    1.16369460  -.07367728  -.43990210
 C     .93632098  -.06618348  -.14469200
 O     .60988468  -.04969040   .35952142
 H    1.34884952  -.20180483   .24891286
 C    1.57246232  -.21089090  -.04522915
 H    1.68923957  -.24243344   .01332364
 C    1.62060046  -.19224887  -.25410004
 H    1.77390509  -.20970577  -.35584116
 H    1.52174180  -.13655150  -.48669050
