# phenazine cryst optimized by PBE-D3paw600
data_nolabel
_cell_length_a      7.01365978
_cell_length_b      5.04958801
_cell_length_c     12.51904440
_cell_angle_alpha   90
_cell_angle_beta   102.84038479
_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,-y,-z
-x+1/2,y+1/2,-z+1/2
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     .05324775   .52521037  -.19064580
  C    -.09542385   .39044661  -.15946186
  C    -.05240172   .18947675  -.07775447
  N    -.19983991   .05827743  -.04854904
  C    -.15070135  -.13078384   .02842581
  C    -.30067981  -.27723242   .06236024
  C    -.25221774  -.47013034   .14108821
  H     .01933185   .67378240  -.25501188
  H    -.24811580   .43335308  -.19626198
  H    -.45289198  -.22998599   .02579198
  H    -.36660858  -.58372901   .16676211
  C    -.05324775  -.52521037   .19064580
  C     .09542385  -.39044661   .15946186
  C     .05240172  -.18947675   .07775447
  N     .19983991  -.05827743   .04854904
  C     .15070135   .13078384  -.02842581
  C     .30067981   .27723242  -.06236024
  C     .25221774   .47013034  -.14108821
  H    -.01933185  -.67378240   .25501188
  H     .24811580  -.43335308   .19626198
  H     .45289198   .22998599  -.02579198
  H     .36660858   .58372901  -.16676211
