# NDI-Cl4CF4 cryst optimized by PBE-D3paw600
data_nolabel
_cell_length_a      5.67390421
_cell_length_b      9.92142570
_cell_length_c     12.89336604
_cell_angle_alpha   87.58473564
_cell_angle_beta    80.43175238
_cell_angle_gamma   87.16183581
_cell_formula_units_Z  1
_symmetry_space_group_name_H-M  'P-1'
loop_
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
  Cl   -.64728102   .05245453   .21361578
  Cl   -.55117377   .30015162   .07801926
  O    -.18305073   .41450630  -.05491305
  O     .51991441   .21817135  -.20576126
  N     .15101855   .30763312  -.14042700
  C     .32090322   .19937976  -.15487392
  C     .24765938   .06843687  -.10180120
  C     .03027834   .06202435  -.02827685
  C    -.12916944   .17800636  -.01250567
  C    -.06457755   .30784987  -.06962600
  C    -.34273162   .16951857   .05919424
  C    -.39729731   .04763244   .11963684
  C     .23116173   .43927948  -.18335442
  H     .42696356   .43456110  -.19675220
  H     .16222568   .51500935  -.12551872
  C     .25902603   .82262863  -.46971602
  C     .16490253   .67907459  -.43324643
  C     .22863762   .62300462  -.32574698
  C     .14762207   .47789717  -.28772389
  F     .17768745   .86048294  -.55970695
  F     .50014255   .82193890  -.48801265
  F     .17658076   .91507950  -.39615616
  F     .25734290   .59246723  -.51031057
  F    -.07778746   .68866365  -.42576819
  F     .47117607   .62400225  -.33134131
  F     .12453713   .71008181  -.24903384
  F     .24107349   .38729946  -.36297177
  F    -.09710665   .47721426  -.27873342
