# NDI-Cl2CF3 cryst optimized by PBE-D3paw600
data_nolabel
_cell_length_a     11.97148364
_cell_length_b     16.81386109
_cell_length_c      6.07610957
_cell_angle_alpha   90
_cell_angle_beta   103.44106989
_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
-x,-y,1-z
-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
  H    -.07209032  -.19819512   .29970185
  Cl    .08615074  -.16783565   .04439879
  O     .19253620  -.01975515  -.00189876
  O     .19741000   .20207436   .43244148
  N     .20588781   .08616642   .23798461
  C     .16284773   .01026179   .15941489
  C     .08146357  -.02772357   .27817967
  C     .04049317   .01645132   .44329631
  C     .07950651   .09497523   .49947266
  C     .16462342   .13307058   .39183628
  C     .04143139  -.10578654   .23154312
  C    -.03932215  -.13828057   .34157953
  C     .29450453   .12084733   .13768414
  H     .28535911   .09661019  -.03275608
  H     .28402519   .18555763   .13162606
  C     .63727930   .12714392   .34959453
  C     .51255622   .14347821   .20718253
  C     .41341293   .09853598   .28055795
  F     .66441097   .04915054   .34536482
  F     .64968605   .14973778   .56743488
  F     .71263769   .16949053   .26078292
  F     .49329280   .22344096   .21827318
  F     .43185435   .01821534   .26463074
  F     .50945934   .12371387  -.01240642
  F     .42039757   .11514668   .50510664
