# DPPPh cryst optimized by PBE-D3paw900
data_nolabel
_cell_length_a                   3.79106815
_cell_length_b                   6.44388053
_cell_length_c                  13.52241425
_cell_angle_alpha                93.4099797
_cell_angle_beta                 86.3966359
_cell_angle_gamma                94.4735262
_cell_formula_units_Z            1
_symmetry_space_group_name_H-M   P-1
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
loop_
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
 C     .08226759   .01664525  -.04829944
 C    -.08226759  -.01664525   .04829944
 C     .26572116   .22175252  -.04470409
 C    -.00670298   .16106563   .11017697
 C    -.26572116  -.22175252   .04470409
 C     .00670298  -.16106563  -.11017697
 N     .19782809   .30122274   .05316150
 N    -.19782809  -.30122274  -.05316150
 O     .44905566   .32179207  -.10871040
 O    -.44905566  -.32179207   .10871040
 H     .31856414   .44406385   .07798401
 H    -.31856414  -.44406385  -.07798401
 C    -.11057954   .20718456   .21352665
 C    -.03211625   .40580261   .25992563
 C    -.13663522   .44548819   .35920974
 C    -.31944037   .28951849   .41382879
 C    -.39929345   .09248479   .36831886
 C    -.29710571   .05078227   .26909227
 H     .10903654   .52973388   .21871199
 H    -.07598254   .59999522   .39413782
 H    -.40279811   .32255491   .49141094
 H    -.54801254  -.02833004   .41012476
 H    -.36313527  -.10210983   .23307522
 C     .11057954  -.20718456  -.21352665
 C     .03211625  -.40580261  -.25992563
 C     .13663522  -.44548819  -.35920974
 C     .31944037  -.28951849  -.41382879
 C     .39929345  -.09248479  -.36831886
 C     .29710571  -.05078227  -.26909227
 H    -.10903654  -.52973388  -.21871199
 H     .07598254  -.59999522  -.39413782
 H     .40279811  -.32255491  -.49141094
 H     .54801254   .02833004  -.41012476
 H     .36313527   .10210983  -.23307522
