# indigoCl2 cryst optimized by PBE-D3paw600
data_nolabel
_cell_length_a     13.29068266
_cell_length_b      4.53846380
_cell_length_c     11.73794227
_cell_angle_alpha   90
_cell_angle_beta   110.51423693
_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
1-x,-y,1-z
1-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
  N     .40856529   .27056092   .53303340
  H     .43335831   .30478396   .62522570
  C     .45581270   .08758491   .47329567
  C     .39561967   .11324227   .34011463
  C     .30955608   .32291509   .32998532
  C     .22582237   .43184016   .22957182
  H     .21509614   .35843647   .13769000
  C     .15608681   .63409624   .25162907
  Cl    .05127523   .78069431   .13043453
  C     .16816793   .72533416   .37034924
  H     .11127955   .88341133   .38299716
  C     .25095343   .61510744   .47089466
  H     .26092989   .68417486   .56301794
  C     .32148676   .41280729   .44958806
  O     .41847115  -.02045151   .25947467
  N     .59143471  -.27056092   .46696660
  H     .56664169  -.30478396   .37477430
  C     .54418730  -.08758491   .52670433
  C     .60438033  -.11324227   .65988537
  C     .69044392  -.32291509   .67001468
  C     .77417763  -.43184016   .77042818
  H     .78490386  -.35843647   .86231000
  C     .84391319  -.63409624   .74837093
  Cl    .94872477  -.78069431   .86956547
  C     .83183207  -.72533416   .62965076
  H     .88872045  -.88341133   .61700284
  C     .74904657  -.61510744   .52910534
  H     .73907011  -.68417486   .43698206
  C     .67851324  -.41280729   .55041194
  O     .58152885   .02045151   .74052533
