# IF12b cryst optimized by PBE-D3paw900
data_nolabel
_cell_length_a                   7.6461797
_cell_length_b                   5.77391154
_cell_length_c                  14.22445213
_cell_angle_alpha                90
_cell_angle_beta                 93.4605329
_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    -.01330560   .20385624  -.05713831
 C     .12985204   .05278967  -.06042580
 C     .14280559  -.14915805  -.00363110
 C     .31006584  -.27688559  -.02084206
 C     .39070373  -.13153568  -.09495904
 C     .54476789  -.16462720  -.14041258
 C     .59117777  -.00317116  -.20811849
 C     .48442409   .18873564  -.23005169
 C     .32961582   .22371279  -.18451321
 C     .28306613   .06290326  -.11692354
 C     .01330560  -.20385624   .05713831
 C    -.12985204  -.05278967   .06042580
 C    -.14280559   .14915805   .00363110
 C    -.31006584   .27688559   .02084206
 C    -.39070373   .13153568   .09495904
 C    -.54476789   .16462720   .14041258
 C    -.59117777   .00317116   .20811849
 C    -.48442409  -.18873564   .23005169
 C    -.32961582  -.22371279   .18451321
 C    -.28306613  -.06290326   .11692354
 H    -.02283681   .35814982  -.10139448
 H     .62877101  -.31336865  -.12360101
 H     .71176643  -.02722121  -.24401910
 H     .52034623   .31114919  -.28396553
 H     .24637279   .37200914  -.20277013
 H     .02283681  -.35814982   .10139448
 H    -.62877101   .31336865   .12360101
 H    -.71176643   .02722121   .24401910
 H    -.52034623  -.31114919   .28396553
 H    -.24637279  -.37200914   .20277013
 H     .39663415  -.28785475   .04383784
 H     .28582956  -.45612716  -.04463804
 H    -.39663415   .28785475  -.04383784
 H    -.28582956   .45612716   .04463804
