# indigoCl2 cryst optimized by PBE-D3paw900
data_nolabel
_cell_length_a                  13.28982464
_cell_length_b                   4.53987722
_cell_length_c                  11.7399158
_cell_angle_alpha                90
_cell_angle_beta                110.5354865
_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     .40860135   .27039482   .53303456
 H     .43346300   .30460280   .62522980
 C     .45583153   .08754186   .47330559
 C     .39560392   .11330688   .34018442
 C     .30955776   .32280869   .33001630
 C     .22583682   .43169875   .22964477
 H     .21509821   .35835315   .13778655
 C     .15613530   .63384708   .25168423
 Cl    .05132069   .78044245   .13043746
 C     .16826982   .72495031   .37036161
 H     .11140938   .88298267   .38298025
 C     .25104255   .61475075   .47087147
 H     .26100378   .68385229   .56293565
 C     .32152725   .41260131   .44957710
 O     .41841870  -.02024434   .25952294
 N     .59139865  -.27039482   .46696544
 H     .56653700  -.30460280   .37477020
 C     .54416847  -.08754186   .52669441
 C     .60439608  -.11330688   .65981558
 C     .69044224  -.32280869   .66998370
 C     .77416318  -.43169875   .77035523
 H     .78490179  -.35835315   .86221345
 C     .84386470  -.63384708   .74831577
 Cl    .94867931  -.78044245   .86956254
 C     .83173018  -.72495031   .62963839
 H     .88859062  -.88298267   .61701975
 C     .74895745  -.61475075   .52912853
 H     .73899622  -.68385229   .43706435
 C     .67847275  -.41260131   .55042290
 O     .58158130   .02024434   .74047706
