perfect structure
1.0
4.000000 0.100000 0.200000
0.000000 4.030000 0.040000
0.000000 0.005000 4.006000
Mn Fe Ni
1 1 2
direct
0.100000 0.000080 0.009000 Mn
0.020000 0.300700 0.001000 Fe
0.603000 0.006000 0.000110 Ni
0.300400 0.350000 0.000012 Ni
