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
  0.2092539211834977  0.8029535309124168  0.4600933504577777    1     Fe_surf      1        1        free
  0.7907460788165023  0.3029535309124167  0.4600933504577777    2     Fe_surf      1        1        free
  0.7419895605771127  0.7103873722496795  0.4124404373115081    3      Fe_def      1        2        free
  0.2580104394228872  0.2103873722496795  0.4124404373115081    4      Fe_def      1        2        free
  0.7495723617624381  0.2891816518093320  0.3381033574132969    5      Fe_def      2        3        free
  0.2504276382375619  0.7891816518093319  0.3381033574132969    6      Fe_def      2        3        free
  0.2507016730773382  0.2088720218753632  0.2864946513447634    7      Fe_def      2        4        free
  0.7492983269226617  0.7088720218753631  0.2864946513447634    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  0.7097700000000000  0.1612795000000000   11      Fe_def      3        6        free
  0.2500000000000000  0.2097700000000000  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
  0.9008476834874444  0.6475691723328693  0.4744370835761313   17      O_surf      1        9        free
  0.0991523165125556  0.1475691723328693  0.4744370835761313   18      O_surf      1        9        free
  0.4348442547392158  0.4985621860779666  0.4389358510889171   19       O_def      1       10        free
  0.5651557452607842 -0.0014378139220334  0.4389358510889171   20       O_def      1       10        free
  0.9042894428210190  0.3372263022230719  0.3989383626652441   21       O_def      1       11        free
  0.0957105571789811  0.8372263022230718  0.3989383626652441   22       O_def      1       11        free
  0.3897663803827533  0.1606985674647761  0.3507798323636415   23       O_def      2       12        free
  0.6102336196172466  0.6606985674647763  0.3507798323636415   24       O_def      2       12        free
  0.9399510821552481 -0.0021669774041730  0.3132855604156870   25       O_def      2       13        free
  0.0600489178447519  0.4978330225958270  0.3132855604156870   26       O_def      2       13        free
  0.4039441600736033  0.8551156818447642  0.2748372812519873   27       O_def      2       14        free
  0.5960558399263967  0.3551156818447643  0.2748372812519873   28       O_def      2       14        free
  0.9026999999999999  0.6526999999999998  0.2256770000000000   29       O_def      3       15        free
  0.0973000000000000  0.1526999999999999  0.2256770000000000   30       O_def      3       15        free
  0.4445999999999999  0.5000000000000001  0.1875000000000000   31       O_def      3       16        free
  0.5554000000000000  0.0000000000000000  0.1875000000000000   32       O_def      3       16        free
  0.9026999999999999  0.3473000000000002  0.1493250000000000   33       O_def      3       17        free
  0.0973000000000000  0.8473000000000003  0.1493250000000000   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
