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  0.7883424233230625  0.4603278745961226    1     Fe_surf      1        1        free
  0.7857462019660411  0.2883424233230624  0.4603278745961226    2     Fe_surf      1        1        free
  0.7420563995631020  0.7105250306707750  0.4126373501615510    3      Fe_def      1        2        free
  0.2579436004368981  0.2105250306707750  0.4126373501615510    4      Fe_def      1        2        free
  0.7420563995631020  0.2898524846646121  0.3380435749192246    5      Fe_def      2        3        free
  0.2579436004368981  0.7898524846646121  0.3380435749192246    6      Fe_def      2        3        free
  0.2539718002184490  0.2097700000000000  0.2862795000000000    7      Fe_def      2        4        free
  0.7460281997815510  0.7097700000000000  0.2862795000000000    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
  0.8907845993446529  0.6511899386584494  0.4729612996768981   17      O_surf      1        9        free
  0.1092154006553471  0.1511899386584495  0.4729612996768981   18      O_surf      1        9        free
  0.4445999999999999  0.5030201226831007  0.4429314006462039   19       O_def      1       10        free
  0.5554000000000000  0.0030201226831008  0.4429314006462039   20       O_def      1       10        free
  0.8987281997815509  0.3469224846646127  0.3986460749192245   21       O_def      1       11        free
  0.1012718002184490  0.8469224846646127  0.3986460749192245   22       O_def      1       11        free
  0.3987281997815510  0.1553426073477131  0.3554294755654284   23       O_def      2       12        free
  0.6012718002184491  0.6553426073477132  0.3554294755654284   24       O_def      2       12        free
  0.9525436004368980  0.9992449693292247  0.3111421498384490   25       O_def      2       13        free
  0.0474563995631020  0.4992449693292247  0.3111421498384490   26       O_def      2       13        free
  0.4027000000000000  0.8473000000000001  0.2743260000000001   27       O_def      2       14        free
  0.5973000000000001  0.3473000000000002  0.2743260000000001   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
  0.4026999999999999  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
