# NDFPh cryst optimized by PBE-D3paw600
data_nolabel
_cell_length_a     17.85236062
_cell_length_b      7.47739866
_cell_length_c      6.59854272
_cell_angle_alpha   90
_cell_angle_beta    98.17657095
_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,-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
  C    -.28268453   .00697564  -.47397129
  C    -.29003694   .08883700  -.66806037
  C    -.35899475   .08554307  -.79692853
  C    -.42151556  -.00023533  -.73472952
  C    -.41417739  -.08554174  -.54436745
  C    -.34559780  -.08198702  -.41424530
  H    -.24180670   .15736217  -.71705382
  H    -.36373836   .15096422  -.94588031
  H    -.47588287  -.00120492  -.83387710
  H    -.46241568  -.15478741  -.49642043
  H    -.34021590  -.14863988  -.26614864
  C    -.09193677   .02546603  -.17145044
  C    -.13903205   .06373903  -.36075058
  C    -.21152162   .01299779  -.33738518
  O    -.21326207  -.05020458  -.13988189
  C    -.14041102  -.04207107  -.04042964
  C    -.11717595  -.09890467   .16011140
  C    -.04030533  -.09229275   .22935693
  C     .01249038  -.03139323   .10253419
  C     .09193677  -.02546603   .17145044
  C     .13903205  -.06373903   .36075058
  C     .21152162  -.01299779   .33738518
  O     .21326207   .05020458   .13988189
  C     .14041102   .04207107   .04042964
  C     .11717595   .09890467  -.16011140
  C     .04030533   .09229275  -.22935693
  C    -.01249038   .03139323  -.10253419
  H    -.12159144   .11733354  -.49935070
  H    -.15773468  -.14729717   .25562175
  H    -.01942033  -.13716932   .38416814
  H     .12159144  -.11733354   .49935070
  H     .15773468   .14729717  -.25562175
  H     .01942033   .13716932  -.38416814
  C     .28268453  -.00697564   .47397129
  C     .29003694  -.08883700   .66806037
  C     .35899475  -.08554307   .79692853
  C     .42151556   .00023533   .73472952
  C     .41417739   .08554174   .54436745
  C     .34559780   .08198702   .41424530
  H     .24180670  -.15736217   .71705382
  H     .36373836  -.15096422   .94588031
  H     .47588287   .00120492   .83387710
  H     .46241568   .15478741   .49642043
  H     .34021590   .14863988   .26614864
