# ICZb cryst optimized by PBE-D3paw900
data_nolabel
_cell_length_a     13.10250055
_cell_length_b      5.66120948
_cell_length_c      7.97474195
_cell_angle_alpha   90
_cell_angle_beta    95.22295937
_cell_angle_gamma   90
_cell_formula_units_Z  2
_symmetry_space_group_name_H-M   P21/c
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-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
  C     .35028938   .18576549   .33861591
  C     .39755649  -.02418297   .29119083
  C     .24907095   .23582370   .27926741
  C     .19462271   .07336283   .17287815
  C     .34557459  -.18819960   .18460216
  C     .24403545  -.13879496   .12660127
  C     .09128676   .06586885   .09212056
  N     .17530582  -.27076941   .02420609
  C     .08218179  -.15230974  -.00003215
  C     .00816657   .22111130   .09264114
  C    -.08218179   .15230974   .00003215
  C    -.09128676  -.06586885  -.09212056
  C    -.00816657  -.22111130  -.09264114
  N    -.17530582   .27076941  -.02420609
  C    -.24403545   .13879496  -.12660127
  C    -.19462271  -.07336283  -.17287815
  C    -.34557459   .18819960  -.18460216
  C    -.39755649   .02418297  -.29119083
  C    -.35028938  -.18576549  -.33861591
  C    -.24907095  -.23582370  -.27926741
  H     .38203308  -.35097401   .14896006
  H     .47645425  -.06186441   .33909182
  H     .39256556   .31028835   .42294881
  H     .21287042   .39911787   .31486797
  H     .01393578   .38649115   .16256897
  H    -.01393578  -.38649115  -.16256897
  H    -.19220881   .42414035   .03360472
  H     .19220881  -.42414035  -.03360472
  H    -.21287042  -.39911787  -.31486797
  H    -.39256556  -.31028835  -.42294881
  H    -.38203308   .35097401  -.14896006
  H    -.47645425   .06186441  -.33909182
