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
  0.2102819978155098  0.8030840764756874  0.4603278745961226    1     Fe_surf      1        1        free
  0.7897180021844901  0.3030840764756874  0.4603278745961226    2     Fe_surf      1        1        free
  0.7420563995631020  0.7105250306707749  0.4126373501615510    3      Fe_def      1        2        free
  0.2579436004368981  0.2105250306707749  0.4126373501615510    4      Fe_def      1        2        free
  0.7460281997815510  0.2861670713764559  0.3380435749192246    5      Fe_def      2        3        free
  0.2539718002184491  0.7861670713764558  0.3380435749192246    6      Fe_def      2        3        free
  0.2539718002184490  0.2097700000000000  0.2862795000000000    7      Fe_def      2        4        free
  0.7460281997815510  0.7097699999999999  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
  0.8987281997815509  0.6445741427529121  0.4743191498384490   17      O_surf      1        9        free
  0.1012718002184491  0.1445741427529121  0.4743191498384490   18      O_surf      1        9        free
  0.4406281997815505  0.4937617194298502  0.4395367752423265   19       O_def      1       10        free
  0.5593718002184490  0.9937617194298504  0.4395367752423265   20       O_def      1       10        free
  0.9066718002184490  0.3399291734236882  0.3993250000000000   21       O_def      1       11        free
  0.0933281997815511  0.8399291734236879  0.3993250000000000   22       O_def      1       11        free
  0.3947563995631020  0.1523224846646123  0.3499980749192245   23       O_def      2       12        free
  0.6052436004368981  0.6523224846646124  0.3499980749192245   24       O_def      2       12        free
  0.9446000000000000  0.0003775153353875  0.3131789250807754   25       O_def      2       13        free
  0.0554000000000000  0.5003775153353874  0.3131789250807754   26       O_def      2       13        free
  0.4027000000000000  0.8587337551998563  0.2750049250807756   27       O_def      2       14        free
  0.5973000000000001  0.3587337551998565  0.2750049250807756   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
