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
  0.2142537980339589  0.8049267831197652  0.4603278745961230    1     Fe_surf      1        1        free
  0.7857462019660409  0.3049267831197655  0.4603278745961230    2     Fe_surf      1        1        free
  0.7400704994538770  0.7125564949825467  0.4129768127019388    3      Fe_def      1        2        free
  0.2599295005461227  0.2125564949825468  0.4129768127019388    4      Fe_def      1        2        free
  0.7499999999999996  0.2918839489763839  0.3383830374596123    5      Fe_def      2        3        free
  0.2500000000000001  0.7918839489763836  0.3383830374596123    6      Fe_def      2        3        free
  0.2539718002184490  0.2138329286235436  0.2869584250807755    7      Fe_def      2        4        free
  0.7460281997815510  0.7138329286235436  0.2869584250807755    8      Fe_def      2        4        free
  0.2500000000000000  0.7902300000000000  0.2137225000000001    9      Fe_def      3        5        free
  0.7500000000000000  0.2902300000000000  0.2137225000000001   10      Fe_def      3        5        free
  0.7500000000000000  0.7134554132881563  0.1612795000000000   11      Fe_def      3        6        free
  0.2500000000000000  0.2134554132881562  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  0.6414550024678374  0.4753375374596122   17      O_surf      1        9        free
  0.0992859001092247  0.1414550024678371  0.4753375374596122   18      O_surf      1        9        free
  0.4406281997815505  0.5000448700328598  0.4408946254038776   19       O_def      1       10        free
  0.5593718002184491  0.0000448700328597  0.4408946254038776   20       O_def      1       10        free
  0.9066718002184490  0.3430483137087634  0.3983066123788367   21       O_def      1       11        free
  0.0933281997815511  0.8430483137087632  0.3983066123788367   22       O_def      1       11        free
  0.3907845993446528  0.1586056352676219  0.3513559250807755   23       O_def      2       12        free
  0.6092154006553471  0.6586056352676218  0.3513559250807755   24       O_def      2       12        free
  0.9426140998907755  0.9963145867118437  0.3125000000000002   25       O_def      2       13        free
  0.0573859001092245  0.4963145867118436  0.3125000000000002   26       O_def      2       13        free
  0.3987281997815510  0.8493314643117719  0.2746654625403879   27       O_def      2       14        free
  0.6012718002184491  0.3493314643117723  0.2746654625403879   28       O_def      2       14        free
  0.8967422996723264  0.6604483419116999  0.2263559250807755   29       O_def      3       15        free
  0.1032577003276735  0.1604483419117000  0.2263559250807755   30       O_def      3       15        free
  0.4386422996723263  0.4985348086913096  0.1881789250807755   31       O_def      3       16        free
  0.5613577003276735  0.9985348086913095  0.1881789250807755   32       O_def      3       16        free
  0.9026999999999999  0.3436145867118439  0.1493250000000001   33       O_def      3       17        free
  0.0973000000000000  0.8436145867118441  0.1493250000000001   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
