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
  0.2152467480885711  0.8049267831197648  0.4603278745961235    1     Fe_surf      1        1        free
  0.7847532519114288  0.3049267831197648  0.4603278745961235    2     Fe_surf      1        1        free
  0.7390775493992643  0.7108081671723159  0.4131465439721327    3      Fe_def      1        2        free
  0.2609224506007356  0.2108081671723157  0.4131465439721327    4      Fe_def      1        2        free
  0.7519859001092234  0.2919783278102301  0.3385527687298062    5      Fe_def      2        3        free
  0.2480140998907764  0.7919783278102303  0.3385527687298062    6      Fe_def      2        3        free
  0.2539718002184490  0.2155812564337749  0.2867886938105817    7      Fe_def      2        4        free
  0.7460281997815510  0.7155812564337749  0.2867886938105817    8      Fe_def      2        4        free
  0.2509929500546123  0.7883872933559216  0.2137225000000001    9      Fe_def      3        5        free
  0.7490070499453877  0.2883872933559218  0.2137225000000001   10      Fe_def      3        5        free
  0.7519859001092245  0.7153924987660808  0.1614492312701939   11      Fe_def      3        6        free
  0.2480140998907755  0.2153924987660810  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
  0.9026999999999998  0.6413606236339904  0.4751678061894186   17      O_surf      1        9        free
  0.0973000000000001  0.1413606236339903  0.4751678061894186   18      O_surf      1        9        free
  0.4446000000000003  0.5003280065344008  0.4414038192144597   19       O_def      1       10        free
  0.5553999999999997  0.0003280065344007  0.4414038192144597   20       O_def      1       10        free
  0.9076647502730610  0.3426707983733757  0.3976276872980612   21       O_def      1       11        free
  0.0923352497269389  0.8426707983733758  0.3976276872980612   22       O_def      1       11        free
  0.3997211498361629  0.1569516862912372  0.3516953876211633   23       O_def      2       12        free
  0.6002788501638371  0.6569516862912372  0.3516953876211633   24       O_def      2       12        free
  0.9436070499453877  0.9965977232133844  0.3130091938105823   25       O_def      2       13        free
  0.0563929500546123  0.4965977232133843  0.3130091938105823   26       O_def      2       13        free
  0.3997211498361632  0.8475831365015409  0.2748351938105819   27       O_def      2       14        free
  0.6002788501638366  0.3475831365015410  0.2748351938105819   28       O_def      2       14        free
  0.8967422996723265  0.6549202219794655  0.2263559250807755   29       O_def      3       15        free
  0.1032577003276735  0.1549202219794654  0.2263559250807755   30       O_def      3       15        free
  0.4426140998907752  0.4985348086913096  0.1881789250807756   31       O_def      3       16        free
  0.5573859001092247  0.9985348086913095  0.1881789250807756   32       O_def      3       16        free
  0.9026999999999999  0.3492370854779251  0.1494947312701941   33       O_def      3       17        free
  0.0973000000000000  0.8492370854779251  0.1494947312701941   34       O_def      3       17        free
  0.4026999999999999  0.1526999999999999  0.1006770000000000   35       O_def      4       18        bulk
  0.5972999999999999  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
  0.4026999999999999  0.8473000000000001  0.0243260000000000   39       O_def      4       20        bulk
  0.5972999999999999  0.3473000000000001  0.0243260000000000   40       O_def      4       20        bulk
