N/N | x/a | y/b | z/c | B(j) | Occupancy |
---|---|---|---|---|---|
1 | 0.1973 | -0.0235 | 0.2789 | 0.0000 | Ti=0.5300, Nb=0.2000, Zr=0.0600 |
2 | 0.3368 | 0.4848 | 0.7294 | 0.0000 | Ti=0.5300, Nb=0.2100, Zr=0.0600 |
3 | 0.6867 | 0.0861 | 0.9854 | 0.0000 | Ti |
4 | 0.8032 | 0.4496 | 0.0057 | 0.0000 | Ti=0.6000, Fe=0.1800 |
5 | 0.5711 | 0.2556 | 0.7149 | 0.0000 | Zn=0.9000 |
6 | 0.5000 | 0.0000 | 0.5000 | 0.0000 | Zn=0.2600, Mg=0.1400 |
7 | 0.4295 | 0.3169 | 0.9933 | 0.0000 | Mn=0.2200 |
8 | 0.0494 | 0.1350 | 0.0152 | 0.0000 | K=0.0800, Ba=0.0200 |
9 | 0.0190 | 0.1710 | 0.2880 | 0.0000 | Zn=0.0500 |
10 | -0.0850 | 0.2520 | 0.2840 | 0.0000 | Zn=0.0300 |
11 | 0.0690 | 0.4210 | 0.5051 | 0.0000 | Na=0.2300, Ca=0.0600 |
12 | 0.2890 | 0.2303 | 0.4893 | 0.0000 | Zn=0.2000 |
13 | 0.4245 | 0.8867 | 0.7588 | 0.0000 | Si |
14 | 0.2603 | 0.3751 | 0.2310 | 0.0000 | Si |
15 | 0.0484 | 0.5854 | 0.2453 | 0.0000 | Si |
16 | 0.2093 | 0.0921 | 0.7726 | 0.0000 | Si |
17 | 0.2310 | -0.0020 | 0.4612 | 0.0000 | O=0.9100 |
18 | 0.1198 | 0.4333 | 0.2844 | 0.0000 | O |
19 | 0.2547 | 0.2028 | 0.2794 | 0.0000 | O |
20 | 0.1888 | -0.0422 | 0.1163 | 0.0000 | O |
21 | -0.0249 | -0.0692 | 0.2771 | 0.0000 | O |
22 | 0.8067 | 0.2584 | 0.7058 | 0.0000 | O |
23 | 0.3890 | 0.7024 | 0.7161 | 0.0000 | O |
24 | 0.2543 | 0.9332 | 0.7232 | 0.0000 | O |
25 | 0.9857 | 0.4239 | 0.8973 | 0.0000 | O |
26 | 0.5678 | 0.4922 | 0.7270 | 0.0000 | O |
27 | 0.5589 | 0.0084 | 0.6992 | 0.0000 | O |
28 | 0.3290 | 0.2491 | 0.7292 | 0.0000 | O |
29 | 0.7605 | -0.0901 | 0.0812 | 0.0000 | O |
30 | 0.8402 | 0.2547 | 0.0802 | 0.0000 | O |
31 | 0.5227 | 0.2429 | 0.5299 | 0.0000 | O=0.7800 |
32 | 0.1109 | 0.4325 | 0.6922 | 0.0000 | O |
33 | 0.7755 | 0.6244 | 0.9128 | 0.0000 | O |
34 | 0.5196 | 0.0791 | 0.0982 | 0.0000 | O |
35 | 0.6412 | 0.2732 | 0.9098 | 0.0000 | O |
36 | 0.3299 | 0.5067 | 0.8903 | 0.0000 | O=0.8400 |
37 | 0.3190 | 0.4586 | 0.5445 | 0.0000 | O=0.7800 |
38 | 0.0120 | 0.2330 | 0.4740 | 0.0000 | H2O=0.4000 |