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
  0.2142154197287940  0.8040312227775347  0.4599044907850262    1     Fe_surf      1        1        free
  0.7857845802712059  0.3040312227775347  0.4599044907850262    2     Fe_surf      1        1        free
  0.7389194601910545  0.7141966527099297  0.4125305013594533    3      Fe_def      1        2        free
  0.2610805398089455  0.2141966527099298  0.4125305013594533    4      Fe_def      1        2        free
  0.7507410872257810  0.2927042864310260  0.3382563646564220    5      Fe_def      2        3        free
  0.2492589127742190  0.7927042864310260  0.3382563646564220    6      Fe_def      2        3        free
  0.2537805640529094  0.2116180290250284  0.2863143415607848    7      Fe_def      2        4        free
  0.7462194359470906  0.7116180290250285  0.2863143415607848    8      Fe_def      2        4        free
  0.2505906417201755  0.7922354764685909  0.2136853947975009    9      Fe_def      3        5        free
  0.7494093582798245  0.2922354764685909  0.2136853947975009   10      Fe_def      3        5        free
  0.7511420918155115  0.7137724052050265  0.1611563042846465   11      Fe_def      3        6        free
  0.2488579081844885  0.2137724052050265  0.1611563042846465   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
  0.8998533105135481  0.6418115498688994  0.4746993337402225   17      O_surf      1        9        free
  0.1001466894864518  0.1418115498688994  0.4746993337402225   18      O_surf      1        9        free
  0.4427821001209845  0.5040873642589812  0.4407438495728598   19       O_def      1       10        free
  0.5572178998790155  0.0040873642589811  0.4407438495728598   20       O_def      1       10        free
  0.9040148877109534  0.3405500875770129  0.3976832214939494   21       O_def      1       11        free
  0.0959851122890465  0.8405500875770129  0.3976832214939494   22       O_def      1       11        free
  0.3991800237851937  0.1573749801551017  0.3510256228412600   23       O_def      2       12        free
  0.6008199762148063  0.6573749801551018  0.3510256228412600   24       O_def      2       12        free
  0.9402151991193807  0.9988221839152636  0.3126534399086167   25       O_def      2       13        free
  0.0597848008806194  0.4988221839152636  0.3126534399086167   26       O_def      2       13        free
  0.3988999655216629  0.8443869152590138  0.2745938534054766   27       O_def      2       14        free
  0.6011000344783370  0.3443869152590138  0.2745938534054766   28       O_def      2       14        free
  0.9005036254967466  0.6559747295095761  0.2258320813101572   29       O_def      3       15        free
  0.0994963745032534  0.1559747295095762  0.2258320813101572   30       O_def      3       15        free
  0.4377112929469594  0.4978065703496518  0.1884231573002294   31       O_def      3       16        free
  0.5622887070530406  0.9978065703496516  0.1884231573002294   32       O_def      3       16        free
  0.9009142790123243  0.3462809202266601  0.1492816210532073   33       O_def      3       17        free
  0.0990857209876756  0.8462809202266601  0.1492816210532073   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
