# NDI-chex cryst optimized by PBE-D3paw600
data_nolabel
_cell_length_a       8.48517723
_cell_length_b       6.58437385
_cell_length_c      18.38729331
_cell_angle_alpha   90
_cell_angle_beta   102.45653859
_cell_angle_gamma   90
_cell_formula_units_Z  2
_symmetry_space_group_name_H-M  C2/m
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1-x,y,1-z
1-x,-y,1-z
x,-y,z
x+1/2,y+1/2,z
-x+3/2,y+1/2,1-z
-x+3/2,-y+1/2,1-z
x+1/2,-y+1/2,z
loop_
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
  N     .48928687   0           .30579529
  C     .34161305   0           .32863971
  C     .64097856   0           .35504617
  C     .34720316   0           .40982691
  C     .64290019   0           .43587971
  C     .20494893   0           .43579422
  C     .49724891   0           .46105418
  C     .78885702   0           .48728216
  C     .21114298   0           .51271784
  C     .50275109   0           .53894582
  C     .79505107   0           .56420578
  C     .35709981   0           .56412029
  C     .65279684   0           .59017309
  C     .35902144   0           .64495383
  C     .65838695   0           .67136029
  N     .51071313   0           .69420471
  O     .21167046   0           .28323378
  O     .76815630   0           .33264099
  O     .23184370   0           .66735901
  O     .78832954   0           .71676622
  H     .08989486   0           .39533548
  H     .89794685   0           .46543316
  H     .10205315   0           .53456684
  H     .91010514   0           .60466452
  C     .48766498   0           .22463231
  H     .61641589   0           .22318240
  C     .41210626   .19398959   .18603428
  H     .47441184   .32678278   .21489381
  H     .28483845   .20303829   .18964855
  C     .42427953   .19140013   .10413995
  H     .55236332   .19813577   .10053041
  H     .36685388   .32839417   .07605876
  C     .34752469   0           .06438232
  H     .35959146   0           .00598666
  H     .21697700   0           .06338382
  C     .42427953  -.19140013   .10413995
  H     .55236332  -.19813577   .10053041
  H     .36685388  -.32839417   .07605876
  C     .41210626  -.19398959   .18603428
  H     .47441184  -.32678278   .21489381
  H     .28483845  -.20303829   .18964855
  C     .51233502   0           .77536769
  H     .38358411   0           .77681760
  C     .58789374  -.19398959   .81396572
  H     .52558816  -.32678278   .78510619
  H     .71516155  -.20303829   .81035145
  C     .57572047  -.19140013   .89586005
  H     .44763668  -.19813577   .89946959
  H     .63314612  -.32839417   .92394124
  C     .65247531   0           .93561768
  H     .64040854   0           .99401334
  H     .78302300   0           .93661618
  C     .57572047   .19140013   .89586005
  H     .44763668   .19813577   .89946959
  H     .63314612   .32839417   .92394124
  C     .58789374   .19398959   .81396572
  H     .52558816   .32678278   .78510619
  H     .71516155   .20303829   .81035145
