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
  0.2142549936011848  0.8041185536241080  0.4599525808039812    1     Fe_surf      1        1        free
  0.7857450063988152  0.3041185536241080  0.4599525808039812    2     Fe_surf      1        1        free
  0.7384264621923194  0.7141098442723720  0.4126479196397989    3      Fe_def      1        2        free
  0.2615735378076805  0.2141098442723720  0.4126479196397989    4      Fe_def      1        2        free
  0.7511834337338689  0.2924413391825480  0.3383404527256872    5      Fe_def      2        3        free
  0.2488165662661311  0.7924413391825479  0.3383404527256872    6      Fe_def      2        3        free
  0.2518919562523884  0.2137870832456771  0.2864391668049939    7      Fe_def      2        4        free
  0.7481080437476115  0.7137870832456771  0.2864391668049939    8      Fe_def      2        4        free
  0.2510054495619756  0.7912483373843144  0.2136708160254104    9      Fe_def      3        5        free
  0.7489945504380243  0.2912483373843144  0.2136708160254104   10      Fe_def      3        5        free
  0.7505315198774781  0.7147594007596396  0.1611582488832846   11      Fe_def      3        6        free
  0.2494684801225218  0.2147594007596396  0.1611582488832846   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
  0.8996544240690200  0.6432767042295038  0.4748518522836672   17      O_surf      1        9        free
  0.1003455759309800  0.1432767042295038  0.4748518522836672   18      O_surf      1        9        free
  0.4404764112916172  0.5022424341428822  0.4407553379291508   19       O_def      1       10        free
  0.5595235887083827  0.0022424341428822  0.4407553379291508   20       O_def      1       10        free
  0.9052935039798045  0.3438348808662366  0.3977788875450600   21       O_def      1       11        free
  0.0947064960201956  0.8438348808662366  0.3977788875450600   22       O_def      1       11        free
  0.3988545040797669  0.1582698121225645  0.3512227676385857   23       O_def      2       12        free
  0.6011454959202331  0.6582698121225645  0.3512227676385857   24       O_def      2       12        free
  0.9411202138553760  0.0016274228237099  0.3127383791520947   25       O_def      2       13        free
  0.0588797861446240  0.5016274228237099  0.3127383791520947   26       O_def      2       13        free
  0.3987105473039904  0.8453016623063436  0.2744434203091110   27       O_def      2       14        free
  0.6012894526960096  0.3453016623063437  0.2744434203091110   28       O_def      2       14        free
  0.8996582408570324  0.6562942849691152  0.2259959785447308   29       O_def      3       15        free
  0.1003417591429676  0.1562942849691153  0.2259959785447308   30       O_def      3       15        free
  0.4385210859201722  0.4980700980895562  0.1881769673940142   31       O_def      3       16        free
  0.5614789140798278  0.9980700980895562  0.1881769673940142   32       O_def      3       16        free
  0.9028199783976500  0.3450063858010805  0.1497032718481732   33       O_def      3       17        free
  0.0971800216023500  0.8450063858010807  0.1497032718481732   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
