# OPV3CN cryst optimized by PBE-D3paw600
data_nolabel
_cell_length_a      6.75690233
_cell_length_b      7.16698880
_cell_length_c     35.21242666
_cell_angle_alpha   90
_cell_angle_beta    90
_cell_angle_gamma   90
_cell_formula_units_Z  4
_symmetry_space_group_name_H-M  Pbca
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
x+1/2,-y+1/2,-z
-x+1/2,y+1/2,z
-x+1/2,-y,z+1/2
x+1/2,y,-z+1/2
-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
  C    -.00713945   .30980475   .21973263
  C    -.14848529   .18816127   .20454794
  C    -.13931503   .13420451   .16657242
  C     .01516236   .19950146   .14314021
  C     .16011340   .31727651   .15918355
  C     .14695056   .37519344   .19680067
  H    -.26718576   .13450554   .22240974
  H    -.24952123   .03773652   .15546498
  H     .28254783   .36380372   .14144117
  H     .25733250   .47116122   .20811621
  C     .04024486   .14978078   .10343278
  H     .19318180   .15662327   .09342516
  C    -.09933851   .10286429   .07707532
  C    -.30478620   .11326336   .08584148
  N    -.47470948   .12444867   .09159804
  C    -.04891747   .04921902   .03777414
  C    -.18667142   .07206474   .00813844
  C    -.13832124   .02515104  -.02898293
  C     .04891747  -.04921902  -.03777414
  C     .18667142  -.07206474  -.00813844
  C     .13832124  -.02515104   .02898293
  H    -.33217449   .13109023   .01416593
  H    -.24659829   .04835325  -.05141215
  H     .33217449  -.13109023  -.01416593
  H     .24659829  -.04835325   .05141215
  C     .09933851  -.10286429  -.07707532
  C     .30478620  -.11326336  -.08584148
  N     .47470948  -.12444867  -.09159804
  C    -.04024486  -.14978078  -.10343278
  H    -.19318180  -.15662327  -.09342516
  C    -.01516236  -.19950146  -.14314021
  C    -.16011340  -.31727651  -.15918355
  C    -.14695056  -.37519344  -.19680067
  C     .00713945  -.30980475  -.21973263
  C     .14848529  -.18816127  -.20454794
  C     .13931503  -.13420451  -.16657242
  H    -.28254783  -.36380372  -.14144117
  H    -.25733250  -.47116122  -.20811621
  H     .26718576  -.13450554  -.22240974
  H     .24952123  -.03773652  -.15546498
  H    -.01615579   .35211541   .24942357
  H     .01615579  -.35211541  -.24942357
