# phenazine cryst optimized by PBE-D3paw900
data_nolabel
_cell_length_a                   7.01742408
_cell_length_b                   5.05016718
_cell_length_c                  12.52233634
_cell_angle_alpha                90
_cell_angle_beta                102.8385634
_cell_angle_gamma                90
_cell_formula_units_Z            2
_symmetry_space_group_name_H-M   P21/n
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x+1/2,y+1/2,-z+1/2
-x,-y,-z
x+1/2,-y+1/2,z+1/2
loop_
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
 C     .05329166   .52473383  -.19053268
 C    -.09531586   .39015477  -.15939025
 C    -.05231401   .18947230  -.07767867
 N    -.19965508   .05821576  -.04854392
 C    -.15057266  -.13084355   .02839860
 C    -.30045144  -.27711395   .06229436
 C    -.25204533  -.46980213   .14102553
 H     .01939878   .67327086  -.25480330
 H    -.24784193   .43313503  -.19621101
 H    -.45258513  -.23010907   .02584407
 H    -.36633030  -.58338274   .16664515
 C    -.05329166  -.52473383   .19053268
 C     .09531586  -.39015477   .15939025
 C     .05231401  -.18947230   .07767867
 N     .19965508  -.05821576   .04854392
 C     .15057266   .13084355  -.02839860
 C     .30045144   .27711395  -.06229436
 C     .25204533   .46980213  -.14102553
 H    -.01939878  -.67327086   .25480330
 H     .24784193  -.43313503   .19621101
 H     .45258513   .23010907  -.02584407
 H     .36633030   .58338274  -.16664515
