# triphenyltriazine cryst optimized by PBE-D3paw600
data_nolabel
_cell_length_a     10.86488100
_cell_length_b      3.82195618
_cell_length_c     35.63653502
_cell_angle_alpha   90
_cell_angle_beta    90.93305815
_cell_angle_gamma   90
_cell_formula_units_Z  4
_symmetry_space_group_name_H-M   P21/c
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1-x,y-1/2,-z+1/2
x,-y+1/2,z+1/2
1-x,1-y,1-z
loop_
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
  N     .51553935   .47263141   .09382714
  C     .57236339   .59832309   .12481887
  N     .51490167   .67480552   .15698434
  C     .39297811   .61021818   .15710075
  N     .32844629   .48175240   .12760474
  C     .39357594   .41949501   .09650923
  C     .70716551   .64688526   .12352527
  C     .77185138   .80125320   .15367799
  C     .89948896   .83169573   .15270826
  C     .96398433   .71118480   .12165359
  C     .89977639   .56223228   .09135465
  C     .77233523   .52951605   .09224523
  H     .72072503   .89598611   .17765343
  H     .94955840   .95058053   .17619758
  H    1.06406984   .73161805   .12108267
  H     .95000389   .46755940   .06714950
  H     .72124227   .40913513   .06913002
  C     .32593791   .67924042   .19205840
  C     .20214350   .57926806   .19509187
  C     .13964274   .63813974   .22827595
  C     .20024995   .79358043   .25887365
  C     .32360043   .89189004   .25620082
  C     .38581444   .83810475   .22284764
  H     .15709810   .45111363   .17131516
  H     .04356662   .55999324   .23047556
  H     .15187253   .83987740   .28497962
  H     .37105030  1.01088946   .28020877
  H     .48129356   .91920916   .22022818
  C     .32749756   .28213341   .06310198
  C     .38730699   .26219729   .02856812
  C     .32543781   .13608909  -.00314888
  C     .20361023   .02320449  -.00051689
  C     .14379648   .03869394   .03385176
  C     .20492096   .17009589   .06547873
  H     .48245239   .34868507   .02716148
  H     .37221943   .12606608  -.02997514
  H     .15568981  -.07839416  -.02530449
  H     .04945077  -.05491142   .03603088
  H     .15957162   .18548592   .09242833
