N/N | x/a | y/b | z/c | B(j) | Occupancy |
---|---|---|---|---|---|
1 | 0.5000 | 0.0000 | 0.5000 | 2.1300 | Na |
2 | 0.8446 | 0.0689 | 0.4912 | 1.5400 | Na=0.2500, Ca=0.7500 |
3 | 0.9286 | 0.2821 | 0.4996 | 0.9200 | Na=0.2500, Ca=0.7500 |
4 | 0.2764 | 0.3579 | 0.4857 | 1.0900 | Na=0.2500, Ca=0.7500 |
5 | 0.0735 | 0.3409 | 0.1303 | 0.7500 | Si |
6 | 0.2126 | 0.1986 | 0.2721 | 0.8500 | Si |
7 | 0.9068 | 0.1358 | 0.2746 | 0.7500 | Si |
8 | 0.4595 | 0.0774 | 0.2732 | 0.9700 | Si |
9 | 0.9005 | 0.3890 | 0.2702 | 0.8900 | Si |
10 | 0.9261 | 0.3272 | 0.8630 | 0.8800 | Si |
11 | 0.5956 | 0.3278 | 0.2722 | 0.9600 | Si |
12 | 0.3460 | 0.4505 | 0.2698 | 1.0000 | Si |
13 | 0.9452 | 0.1589 | 0.4010 | 1.1800 | O |
14 | 0.2989 | 0.2305 | 0.3978 | 1.5200 | O |
15 | 0.5813 | 0.0984 | 0.3975 | 1.3400 | O |
16 | 0.3667 | 0.4475 | 0.3945 | 2.0300 | O |
17 | 0.0097 | 0.3680 | 0.3946 | 1.7700 | O |
18 | 0.6599 | 0.3068 | 0.3988 | 1.1500 | O |
19 | 0.7228 | 0.3661 | 0.2372 | 1.8300 | O |
20 | 0.8755 | 0.0397 | 0.2393 | 1.7000 | O |
21 | 0.3031 | 0.1269 | 0.2366 | 1.6300 | O |
22 | 0.4702 | 0.3980 | 0.2441 | 1.6300 | O |
23 | 0.5189 | 0.0925 | 0.1763 | 1.7100 | O |
24 | 0.5149 | 0.2534 | 0.1811 | 1.5500 | O |
25 | 0.1805 | 0.4229 | 0.1735 | 2.1500 | O |
26 | 0.1792 | 0.2640 | 0.1807 | 1.1800 | O |
27 | 0.0479 | 0.1559 | 0.2425 | 1.9600 | O |
28 | 0.9374 | 0.3450 | 0.1712 | 1.9700 | O |
29 | 0.3986 | 0.9846 | 0.2534 | 1.9200 | O |
30 | 0.7603 | 0.1764 | 0.1840 | 2.1400 | O |
31 | 0.0004 | 0.3307 | 0.0037 | 2.3600 | O |
32 | 0.2348 | 0.0230 | 0.4171 | 4.3400 | OH |
33 | 0.8751 | 0.0112 | 0.7788 | 3.3200 | Na=0.4200, K=0.3300 |
34 | 0.7500 | 0.2500 | 0.0000 | 0.6100 | K=0.3300 |
35 | 0.0000 | 0.0000 | 0.0000 | 3.2200 | H2O |
36 | 0.5000 | 0.0000 | 0.0000 | 0.0000 | K=0.3300 |
37 | 0.2500 | 0.2500 | 0.0000 | 0.0000 | K=0.3300 |