Fe2O3(1-102)-(1x1) -- originally from COD 2101167
  1.000000
    5.0354999999999999    0.0000000000000000    0.0000000000000000
    0.0000000000000000    5.4267997742000000    0.0000000000000000
    0.0000000000000000   -3.0175643747000001   29.4583313627999992
   Fe    O
   16   24
Direct          Plane group = pg[0 1]                           N   SiteLabel  Layer  Linking     FreeDir
  0.2142537980339587  0.8049267831197645  0.4603278745961233    1     Fe_surf      1        1        free
  0.7857462019660409  0.3049267831197655  0.4603278745961233    2     Fe_surf      1        1        free
  0.7400704994538764  0.7107137883384685  0.4129768127019388    3      Fe_def      1        2        free
  0.2599295005461227  0.2107137883384686  0.4129768127019388    4      Fe_def      1        2        free
  0.7499999999999989  0.2918839489763839  0.3383830374596123    5      Fe_def      2        3        free
  0.2500000000000001  0.7918839489763829  0.3383830374596123    6      Fe_def      2        3        free
  0.2539718002184490  0.2154868775999280  0.2866189625403878    7      Fe_def      2        4        free
  0.7460281997815510  0.7154868775999280  0.2866189625403878    8      Fe_def      2        4        free
  0.2500000000000000  0.7883872933559218  0.2137225000000001    9      Fe_def      3        5        free
  0.7500000000000000  0.2883872933559219  0.2137225000000001   10      Fe_def      3        5        free
  0.7500000000000000  0.7152981199322345  0.1612795000000000   11      Fe_def      3        6        free
  0.2500000000000000  0.2152981199322341  0.1612795000000000   12      Fe_def      3        6        free
  0.7500000000000000  0.2902300000000001  0.0887225000000000   13      Fe_def      4        7        bulk
  0.2500000000000000  0.7902300000000002  0.0887225000000000   14      Fe_def      4        7        bulk
  0.2500000000000000  0.2097700000000000  0.0362795000000000   15      Fe_def      4        8        bulk
  0.7500000000000000  0.7097700000000000  0.0362795000000000   16      Fe_def      4        8        bulk
  0.9007140998907753  0.6412662448001436  0.4749980749192245   17      O_surf      1        9        free
  0.0992859001092246  0.1412662448001433  0.4749980749192245   18      O_surf      1        9        free
  0.4445999999999996  0.5000448700328604  0.4408946254038780   19       O_def      1       10        free
  0.5553999999999994  0.0000448700328597  0.4408946254038780   20       O_def      1       10        free
  0.9086577003276735  0.3428595560410696  0.3979671498384490   21       O_def      1       11        free
  0.0913422996723266  0.8428595560410694  0.3979671498384490   22       O_def      1       11        free
  0.3987281997815504  0.1569516862912375  0.3516953876211633   23       O_def      2       12        free
  0.6012718002184491  0.6569516862912375  0.3516953876211633   24       O_def      2       12        free
  0.9406281997815510  0.9966921020472312  0.3131789250807760   25       O_def      2       13        free
  0.0593718002184490  0.4966921020472312  0.3131789250807760   26       O_def      2       13        free
  0.3987281997815510  0.8474887576676937  0.2746654625403879   27       O_def      2       14        free
  0.6012718002184491  0.3474887576676945  0.2746654625403879   28       O_def      2       14        free
  0.8987281997815509  0.6547314643117718  0.2260164625403877   29       O_def      3       15        free
  0.1012718002184490  0.1547314643117718  0.2260164625403877   30       O_def      3       15        free
  0.4386422996723260  0.4985348086913096  0.1881789250807755   31       O_def      3       16        free
  0.5613577003276735  0.9985348086913095  0.1881789250807755   32       O_def      3       16        free
  0.9026999999999999  0.3491427066440783  0.1493250000000003   33       O_def      3       17        free
  0.0973000000000000  0.8491427066440784  0.1493250000000003   34       O_def      3       17        free
  0.4027000000000000  0.1526999999999999  0.1006770000000000   35       O_def      4       18        bulk
  0.5973000000000001  0.6526999999999998  0.1006770000000000   36       O_def      4       18        bulk
  0.9446000000000000  0.0000000000000000  0.0625000000000000   37       O_def      4       19        bulk
  0.0554000000000000  0.5000000000000000  0.0625000000000000   38       O_def      4       19        bulk
  0.4027000000000000  0.8473000000000001  0.0243260000000000   39       O_def      4       20        bulk
  0.5973000000000001  0.3473000000000001  0.0243260000000000   40       O_def      4       20        bulk
