# ICZb cryst optimized by PBE-D3paw600
data_nolabel
_cell_length_a     13.11323471
_cell_length_b      5.62766935
_cell_length_c      8.04625717
_cell_angle_alpha   90
_cell_angle_beta    95.58092460
_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     .35054688   .18591041   .33879830
  C     .39788399  -.02475756   .29121460
  C     .24927458   .23652995   .27938007
  C     .19483083   .07373076   .17269906
  C     .34591908  -.18896496   .18428512
  C     .24431106  -.13912284   .12625048
  C     .09138910   .06621255   .09199117
  N     .17559694  -.27133654   .02364549
  C     .08232907  -.15265331  -.00029658
  C     .00811179   .22185691   .09282197
  C    -.08232907   .15265331   .00029658
  C    -.09138910  -.06621255  -.09199117
  C    -.00811179  -.22185691  -.09282197
  N    -.17559694   .27133654  -.02364549
  C    -.24431106   .13912284  -.12625048
  C    -.19483083  -.07373076  -.17269906
  C    -.34591908   .18896496  -.18428512
  C    -.39788399   .02475756  -.29121460
  C    -.35054688  -.18591041  -.33879830
  C    -.24927458  -.23652995  -.27938007
  H     .38239332  -.35221771   .14848184
  H     .47679099  -.06296254   .33919921
  H     .39288967   .31070364   .42317433
  H     .21306464   .40049836   .31508220
  H     .01380710   .38783104   .16274104
  H    -.01380710  -.38783104  -.16274104
  H    -.19243394   .42553537   .03359413
  H     .19243394  -.42553537  -.03359413
  H    -.21306464  -.40049836  -.31508220
  H    -.39288967  -.31070364  -.42317433
  H    -.38239332   .35221771  -.14848184
  H    -.47679099   .06296254  -.33919921
