N/N | x/a | y/b | z/c | B(j) | Occupancy |
---|---|---|---|---|---|
1 | 0.6171 | 0.2464 | 0.3069 | 0.0000 | Fe |
2 | 0.7883 | 0.1605 | 0.1341 | 0.0000 | Fe |
3 | 0.4752 | 0.0775 | 0.3140 | 0.0000 | S |
4 | 0.7629 | 0.4055 | 0.2857 | 0.0000 | S |
5 | 0.7732 | 0.0999 | 0.4688 | 0.0000 | S |
6 | 0.5371 | 0.1328 | 0.2652 | 0.0000 | O |
7 | 0.4079 | 0.1480 | 0.2522 | 0.0000 | O=0.7000 |
8 | 0.4931 | 0.0760 | 0.4714 | 0.0000 | O=0.7000 |
9 | 0.4662 | -0.0346 | 0.2548 | 0.0000 | O=0.7000 |
10 | 0.4038 | 0.0790 | 0.1987 | 0.0000 | O=0.3000 |
11 | 0.4691 | 0.1313 | 0.4410 | 0.0000 | O=0.3000 |
12 | 0.5021 | -0.0326 | 0.3280 | 0.0000 | O=0.3000 |
13 | 0.7065 | 0.3489 | 0.3467 | 0.0000 | O |
14 | 0.8039 | 0.3215 | 0.2249 | 0.0000 | O |
15 | 0.8179 | 0.4604 | 0.4110 | 0.0000 | O |
16 | 0.7217 | 0.4824 | 0.1702 | 0.0000 | O |
17 | 0.6893 | 0.1269 | 0.4232 | 0.0000 | O |
18 | 0.7958 | 0.0777 | 0.3360 | 0.0000 | O |
19 | 0.8184 | 0.1890 | 0.5545 | 0.0000 | O |
20 | 0.7838 | -0.0009 | 0.5568 | 0.0000 | O |
21 | 0.9329 | 0.1613 | 0.1939 | 0.0000 | (Cl) |
22 | 0.6427 | 0.1779 | 0.0804 | 0.0000 | (Cl) |
23 | 0.5970 | 0.3162 | 0.5200 | 0.0000 | (Cl) |
24 | 0.7661 | 0.2430 | -0.1171 | 0.0000 | (Cl) |
25 | 0.5354 | 0.3819 | 0.1546 | 0.0000 | (Cl) |
26 | 0.7767 | 0.3549 | 0.6249 | 0.0000 | Na |
27 | 0.8834 | 0.3862 | 0.0536 | 0.0000 | Na |
28 | 0.6218 | 0.4170 | -0.1233 | 0.0000 | NH4=0.7380, K=0.2620 |
29 | 0.6258 | 0.0736 | 0.7045 | 0.0000 | NH4=0.8390, K=0.1610 |
30 | 0.9105 | -0.0961 | 0.3440 | 0.0000 | NH4=0.6770, K=0.3230 |
31 | 0.9441 | 0.3151 | 0.4680 | 0.0000 | K |