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
  0.2162396981431834  0.8040054297977258  0.4603278745961235    1     Fe_surf      1        1        free
  0.7837603018568164  0.3040054297977259  0.4603278745961235    2     Fe_surf      1        1        free
  0.7380845993446520  0.7135722271384330  0.4131465439721327    3      Fe_def      1        2        free
  0.2619154006553481  0.2135722271384330  0.4131465439721327    4      Fe_def      1        2        free
  0.7509929500546109  0.2910569744881911  0.3385527687298062    5      Fe_def      2        3        free
  0.2490070499453892  0.7910569744881910  0.3385527687298062    6      Fe_def      2        3        free
  0.2539718002184490  0.2128171964676575  0.2867886938105817    7      Fe_def      2        4        free
  0.7460281997815510  0.7128171964676575  0.2867886938105817    8      Fe_def      2        4        free
  0.2500000000000000  0.7893086466779603  0.2137225000000001    9      Fe_def      3        5        free
  0.7500000000000000  0.2893086466779604  0.2137225000000001   10      Fe_def      3        5        free
  0.7519859001092245  0.7144711454440416  0.1614492312701939   11      Fe_def      3        6        free
  0.2480140998907755  0.2144711454440414  0.1614492312701939   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
  0.9017070499453875  0.6413606236339900  0.4751678061894186   17      O_surf      1        9        free
  0.0982929500546124  0.1413606236339901  0.4751678061894186   18      O_surf      1        9        free
  0.4455929500546125  0.5012493598564397  0.4414038192144597   19       O_def      1       10        free
  0.5544070499453875  0.0012493598564397  0.4414038192144597   20       O_def      1       10        free
  0.9076647502730609  0.3426707983733758  0.3976276872980612   21       O_def      1       11        free
  0.0923352497269390  0.8426707983733757  0.3976276872980612   22       O_def      1       11        free
  0.3997211498361630  0.1551089796471589  0.3516953876211633   23       O_def      2       12        free
  0.6002788501638370  0.6551089796471590  0.3516953876211633   24       O_def      2       12        free
  0.9416211498361632  0.9975190765354234  0.3130091938105823   25       O_def      2       13        free
  0.0583788501638368  0.4975190765354235  0.3130091938105823   26       O_def      2       13        free
  0.3997211498361634  0.8466617831795017  0.2748351938105819   27       O_def      2       14        free
  0.6002788501638365  0.3466617831795016  0.2748351938105819   28       O_def      2       14        free
  0.8977352497269386  0.6530775153353875  0.2263559250807755   29       O_def      3       15        free
  0.1022647502730612  0.1530775153353874  0.2263559250807755   30       O_def      3       15        free
  0.4416211498361630  0.4994561620133489  0.1881789250807760   31       O_def      3       16        free
  0.5583788501638370  0.9994561620133489  0.1881789250807760   32       O_def      3       16        free
  0.9007140998907753  0.3501584387999639  0.1494947312701939   33       O_def      3       17        free
  0.0992859001092246  0.8501584387999638  0.1494947312701939   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
