title  alpha-Fe2O3
Space  C_3I^2
rmax = 7.00     core  = Fe
a    = 5.538    alpha = 54.6833333
atom
! At.type    x        y       z       
   Fe       .358     .358    .358     
   Ti       .142     .142    .142
   O        .555    -.04    .235
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