# benzeneF6 cryst optimized by PBE-D3paw600, orbs=[[1,2],[3,4,5,6]]
data_nolabel
_cell_length_a                   6.02772668
_cell_length_b                   9.35280465
_cell_length_c                  17.14879412
_cell_angle_alpha                90
_cell_angle_beta                 93.9931979
_cell_angle_gamma                90
_cell_formula_units_Z            6
_symmetry_space_group_name_H-M   P21/n
loop_
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
 C     .11724108   .04115302  -.06349740
 C    -.08337926   .10789183  -.04999173
 C    -.20058520   .06711074   .01371490
 C    -.11724108  -.04115302   .06349740
 C     .08337926  -.10789183   .04999173
 C     .20058520  -.06711074  -.01371490
 F     .23116786   .08239493  -.12456345
 F    -.16374573   .21140757  -.09866389
 F    -.39379231   .13180845   .02704162
 F    -.23116786  -.08239493   .12456345
 F     .16374573  -.21140757   .09866389
 F     .39379231  -.13180845  -.02704162
 C    -.12645064   .46388691   .10097846
 C    -.24274609   .55541906   .14774686
 C    -.15266050   .59297224   .22204768
 C     .05431285   .53935383   .24929226
 C     .17044191   .44775405   .20246262
 C     .08037359   .41000575   .12823238
 F    -.21347311   .42793486   .02921850
 F    -.44169263   .60774134   .12100991
 F    -.26594894   .68083465   .26726235
 F     .14343143   .57604576   .32065775
 F     .37074077   .39673406   .22910216
 F     .19300387   .32256032   .08266140
