N/N | x/a | y/b | z/c | B(j) | Occupancy |
---|---|---|---|---|---|
1 | 0.3843 | 0.8278 | 0.1994 | 0.0000 | Na=0.8900, Ca=0.0750, K=0.0250 |
2 | 0.7374 | 0.6117 | 0.4903 | 0.0000 | Na=0.7550, Mn=0.0700, Ca=0.0300 |
3 | 0.4161 | 0.3252 | 0.2405 | 0.0000 | Ti=0.8350, Nb=0.1100, Fe=0.0550 |
4 | 0.2778 | 0.8870 | 0.5047 | 0.0000 | Ti=0.7000, Nb=0.1450, Mn=0.0950, Mg=0.0600 |
5 | 0.9218 | 0.0501 | 0.2596 | 0.0000 | Si |
6 | 0.9475 | 0.6224 | 0.2752 | 0.0000 | Si |
7 | 0.1367 | 0.1365 | 0.2105 | 0.0000 | O |
8 | 0.6368 | 0.1309 | 0.2023 | 0.0000 | O |
9 | 0.0014 | 0.9327 | 0.5987 | 0.0000 | O |
10 | 0.8993 | 0.8248 | 0.2163 | 0.0000 | O |
11 | 0.6701 | 0.5178 | 0.2395 | 0.0000 | O |
12 | 0.0615 | 0.6659 | 0.4145 | 0.0000 | O |
13 | 0.1633 | 0.5200 | 0.2294 | 0.0000 | O |
14 | 0.5306 | 0.3005 | 0.3940 | 0.0000 | O |
15 | 0.5033 | 0.8939 | 0.4131 | 0.0000 | O |
16 | 0.2815 | 0.3373 | 0.0436 | 0.0000 | H2O |
17 | 0.2528 | 0.7255 | 0.0060 | 0.0000 | H2O |
18 | 0.3050 | 0.2770 | -0.0200 | 0.0000 | H |
19 | 0.1520 | 0.4230 | 0.0260 | 0.0000 | H |
20 | 0.2440 | 0.5988 | -0.0130 | 0.0000 | H |
21 | 0.2900 | 0.7900 | -0.0470 | 0.0000 | H |
22 | 0.3890 | 0.3251 | 0.2036 | 0.0000 | Ti=0.0200 |
23 | 0.4550 | 0.3250 | 0.2940 | 0.0000 | Ti=0.0500 |