# porphine cryst optimized by PBE-D3paw900
data_nolabel
_cell_length_a      10.20971784
_cell_length_b      11.96568950
_cell_length_c      12.34764539
_cell_angle_alpha   90
_cell_angle_beta   101.73844109
_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
-x,1-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
  N     .11402053   .27512371  -.00406086
  C     .09905289   .18042190   .05477154
  C     .22846430   .13678797   .11087583
  C     .32226858   .20778221   .08573599
  C     .24907489   .29370705   .01394381
  H     .24318684   .06244624   .16247640
  H     .43028661   .20414640   .11338675
  C     .31064007   .38259871  -.02993592
  H     .41951150   .38568796  -.00956331
  N     .11237293   .48232385  -.13106909
  C     .24806390   .46932334  -.09623589
  C     .30975737   .56226531  -.13984194
  C     .21006286   .62854356  -.19866360
  C     .08416069   .57783984  -.19357903
  H     .41687791   .57557085  -.12701407
  H     .22075129   .70640786  -.24083250
  C    -.04329666   .61559822  -.24201272
  H    -.04833569   .69236981  -.29028322
  N    -.17977882   .46696911  -.18132762
  C    -.16492613   .56453075  -.23579804
  C    -.29441005   .61002520  -.28895475
  C    -.38833324   .53753084  -.26626231
  C    -.31510086   .44937882  -.19828176
  H    -.30805380   .68715615  -.33621804
  H    -.49644087   .54228464  -.29218513
  C    -.37735850   .36041027  -.15499870
  H    -.48627912   .35667856  -.17675906
  N    -.17877458   .26397830  -.05012619
  C    -.31469811   .27586311  -.08575806
  C    -.37591497   .18423321  -.03994579
  C    -.27601483   .11972126   .02099322
  C    -.15034533   .16990641   .01447464
  H    -.48288078   .17045674  -.05271275
  H    -.28660968   .04381924   .06645801
  C    -.02305670   .13153545   .06266546
  H    -.01949300   .05558997   .11187979
  H     .04201828   .42975186  -.11136518
  H    -.10903864   .31816740  -.06825496
