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
  0.2095523697005012  0.8038627310856222  0.4600718548449527    1     Fe_surf      1        1        free
  0.7904476302994988  0.3038627310856222  0.4600718548449527    2     Fe_surf      1        1        free
  0.7431787553087699  0.7104634646530139  0.4122711666975117    3      Fe_def      1        2        free
  0.2568212446912301  0.2104634646530139  0.4122711666975117    4      Fe_def      1        2        free
  0.7494073484764859  0.2875808877886968  0.3380986904833441    5      Fe_def      2        3        free
  0.2505926515235140  0.7875808877886968  0.3380986904833441    6      Fe_def      2        3        free
  0.2511962360805012  0.2079916653204416  0.2863696050617103    7      Fe_def      2        4        free
  0.7488037639194989  0.7079916653204416  0.2863696050617103    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
  0.9047534217526697  0.6451212715125226  0.4743453463722671   17      O_surf      1        9        free
  0.0952465782473303  0.1451212715125226  0.4743453463722671   18      O_surf      1        9        free
  0.4357989011229162  0.4995779034912119  0.4389707063409881   19       O_def      1       10        free
  0.5642010988770837 -0.0004220965087880  0.4389707063409881   20       O_def      1       10        free
  0.9012667506847679  0.3377454174298544  0.3989773181500011   21       O_def      1       11        free
  0.0987332493152320  0.8377454174298544  0.3989773181500011   22       O_def      1       11        free
  0.3911455509329514  0.1566585802217185  0.3508331299322306   23       O_def      2       12        free
  0.6088544490670486  0.6566585802217186  0.3508331299322306   24       O_def      2       12        free
  0.9434808425938453 -0.0010026470550672  0.3130026977922150   25       O_def      2       13        free
  0.0565191574061546  0.4989973529449328  0.3130026977922150   26       O_def      2       13        free
  0.4059427435392966  0.8571203814704325  0.2748158905798382   27       O_def      2       14        free
  0.5940572564607035  0.3571203814704326  0.2748158905798382   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
