N/N | x/a | y/b | z/c | B(j) | Occupancy |
---|---|---|---|---|---|
1 | 0.0000 | 0.0000 | 0.0000 | 0.5700 | Fe |
2 | 0.3392 | 0.1781 | 0.0785 | 0.7000 | Fe=0.9660, Ca=0.0250 |
3 | 0.3333 | 0.6667 | 0.0222 | 0.9000 | Fe=0.8790, Ca=0.1000 |
4 | 0.0000 | 0.0000 | 0.1748 | 1.1600 | Fe=0.8830, Ca=0.1000 |
5 | 0.6667 | 0.3333 | 0.1586 | 1.4800 | Fe=0.8540, Ca=0.1000 |
6 | 0.6590 | 0.0000 | 0.2500 | 1.3500 | Fe=0.8650, Ca=0.0670 |
7 | 0.3333 | 0.6667 | 0.1556 | 0.8500 | Ca |
8 | 0.1550 | 0.3110 | 0.0399 | 0.8700 | O |
9 | 0.6667 | 0.3333 | 0.0393 | 1.1000 | O |
10 | 0.0000 | 0.0000 | 0.1118 | 0.4000 | O |
11 | -0.0310 | 0.4700 | 0.1117 | 0.8000 | O |
12 | -0.0640 | 0.6620 | 0.1874 | 1.7000 | O |
13 | 0.0000 | 0.0000 | 0.2500 | 2.6000 | O |
14 | 0.3333 | 0.6666 | 0.2414 | 3.4000 | O |