# NDFPh cryst optimized by PBE-D3paw900
data_nolabel
_cell_length_a                  17.86284716
_cell_length_b                   7.46009427
_cell_length_c                   6.60720332
_cell_angle_alpha                90
_cell_angle_beta                 98.2536525
_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    -.28259883   .00685528  -.47396921
 C    -.28999180   .08875405  -.66781909
 C    -.35892480   .08565422  -.79659695
 C    -.42143464  -.00005261  -.73450360
 C    -.41407041  -.08547091  -.54441216
 C    -.34549911  -.08212712  -.41443592
 H    -.24179780   .15716270  -.71695315
 H    -.36363890   .15111553  -.94539324
 H    -.47578932  -.00090347  -.83364975
 H    -.46228122  -.15473713  -.49645527
 H    -.34014203  -.14897279  -.26660862
 C    -.09189849   .02551323  -.17135923
 C    -.13898559   .06362702  -.36054815
 C    -.21145292   .01295507  -.33736876
 O    -.21315854  -.04991942  -.14002056
 C    -.14034990  -.04182904  -.04052648
 C    -.11709665  -.09847008   .15987226
 C    -.04026757  -.09200300   .22904640
 C     .01249151  -.03136704   .10242612
 C     .09189849  -.02551323   .17135923
 C     .13898559  -.06362702   .36054815
 C     .21145292  -.01295507   .33736876
 O     .21315854   .04991942   .14002056
 C     .14034990   .04182904   .04052648
 C     .11709665   .09847008  -.15987226
 C     .04026757   .09200300  -.22904640
 C    -.01249151   .03136704  -.10242612
 H    -.12154883   .11721582  -.49891498
 H    -.15758699  -.14661793   .25548075
 H    -.01942357  -.13683052   .38374993
 H     .12154883  -.11721582   .49891498
 H     .15758699   .14661793  -.25548075
 H     .01942357   .13683052  -.38374993
 C     .28259883  -.00685528   .47396921
 C     .28999180  -.08875405   .66781909
 C     .35892480  -.08565422   .79659695
 C     .42143464   .00005261   .73450360
 C     .41407041   .08547091   .54441216
 C     .34549911   .08212712   .41443592
 H     .24179780  -.15716270   .71695315
 H     .36363890  -.15111553   .94539324
 H     .47578932   .00090347   .83364975
 H     .46228122   .15473713   .49645527
 H     .34014203   .14897279   .26660862
