# IF12b cryst optimized by PBE-D3paw600
data_nolabel
_cell_length_a                   7.64833359
_cell_length_b                   5.71960398
_cell_length_c                  14.30590767
_cell_angle_alpha                90
_cell_angle_beta                 92.824436
_cell_angle_gamma                90
_cell_formula_units_Z            2
_symmetry_space_group_name_H-M   P21/n
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
-x+1/2,y+1/2,-z+1/2
x+1/2,-y+1/2,z+1/2
loop_
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
 C    -.01304382   .20521368  -.05712762
 C     .13062387   .05342170  -.06030905
 C     .14339569  -.14988905  -.00352021
 C     .31110242  -.27846220  -.02085360
 C     .39235752  -.13204384  -.09496207
 C     .54680663  -.16544519  -.14066882
 C     .59314759  -.00342830  -.20868293
 C     .48612268   .18963481  -.23053294
 C     .33115123   .22524654  -.18463021
 C     .28446489   .06362302  -.11689132
 C     .01304382  -.20521368   .05712762
 C    -.13062387  -.05342170   .06030905
 C    -.14339569   .14988905   .00352021
 C    -.31110242   .27846220   .02085360
 C    -.39235752   .13204384   .09496207
 C    -.54680663   .16544519   .14066882
 C    -.59314759   .00342830   .20868293
 C    -.48612268  -.18963481   .23053294
 C    -.33115123  -.22524654   .18463021
 C    -.28446489  -.06362302   .11689132
 H    -.02218057   .36063353  -.10130987
 H     .63125806  -.31482486  -.12391730
 H     .71377481  -.02805282  -.24493005
 H     .52193387   .31243133  -.28467025
 H     .24787551   .37460828  -.20276135
 H     .02218057  -.36063353   .10130987
 H    -.63125806   .31482486   .12391730
 H    -.71377481   .02805282   .24493005
 H    -.52193387  -.31243133   .28467025
 H    -.24787551  -.37460828   .20276135
 H     .39679915  -.28938996   .04325333
 H     .28729318  -.45954423  -.04438137
 H    -.39679915   .28938996  -.04325333
 H    -.28729318   .45954423   .04438137
