# NDI-Cl4CF3 cryst optimized by PBE-D3paw600
data_nolabel
_cell_length_a      5.20512787
_cell_length_b     10.58156480
_cell_length_c     12.81294125
_cell_angle_alpha  112.25098317
_cell_angle_beta    89.19078689
_cell_angle_gamma   97.75494606
_cell_formula_units_Z  1
_symmetry_space_group_name_H-M  'P-1'
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1-x,1-y,-z
loop_
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
  Cl   1.07957015   .49413052  -.23598973
  Cl    .98296337   .78259386  -.10428844
  O     .71821347   .92850400   .07950341
  O    -.00603597   .75797571   .21091957
  N     .37108123   .84111411   .15247550
  C     .27335091   .59285866   .10972769
  C     .19701881   .73327796   .16240674
  C     .58078082   .82526737   .08114718
  C     .61837042   .68112794   .00982348
  C     .47259579   .56874526   .02980816
  C     .80403149   .65471659  -.07316808
  C     .85610141   .51696803  -.13412571
  C     .31323463   .98163334   .21204197
  H     .39565401  1.04417147   .16528251
  H     .10260029   .97939738   .21529642
  C     .51106495  1.27184970   .51735310
  C     .42542644  1.20214863   .38926172
  C     .43155101  1.04355984   .33254422
  F     .50470301  1.40979163   .55316191
  F     .35007905  1.22248250   .58071577
  F     .75551121  1.25218950   .53405026
  F     .17851627  1.22775135   .37846701
  F     .58587400  1.26555022   .33229115
  F     .30009783   .98201766   .39857804
  F     .68585182  1.02147520   .33349755
