N/N | x/a | y/b | z/c | B(j) | Occupancy |
---|---|---|---|---|---|
1 | 0.2500 | 0.0000 | 0.0052 | 1.1500 | Ba |
2 | 0.2714 | -0.1679 | -0.4990 | 1.1700 | Ca |
3 | 0.7500 | 0.0000 | 0.4977 | 0.7800 | Si=0.5000, Al=0.5000 |
4 | 0.2461 | 0.7500 | 0.7500 | 0.6000 | Si=0.5000, Al=0.5000 |
5 | 0.2456 | 0.7500 | 0.2500 | 1.0000 | Si=0.5000, Al=0.5000 |
6 | 0.1161 | -0.0435 | -0.2914 | 0.7700 | Si |
7 | 0.3879 | 0.1237 | 0.2113 | 0.8000 | Si=0.5000, Al=0.5000 |
8 | 0.3826 | -0.1209 | -0.2052 | 0.8400 | Si=0.5000, Al=0.5000 |
9 | 0.1137 | -0.1655 | -0.0802 | 0.7100 | Si=0.5000, Al=0.5000 |
10 | 0.1149 | 0.1630 | 0.0859 | 0.8100 | Si=0.5000, Al=0.5000 |
11 | 0.6104 | 0.0404 | 0.7050 | 0.7700 | Si |
12 | -0.0523 | -0.1748 | -0.5070 | 2.5000 | H2O |
13 | 0.3134 | -0.2678 | -0.6230 | 1.0000 | O |
14 | 0.3131 | -0.1779 | -0.2880 | 0.9000 | O |
15 | 0.1823 | -0.0618 | -0.4130 | 0.7000 | O |
16 | 0.1813 | -0.2620 | -0.3810 | 0.9000 | O |
17 | 0.1790 | -0.1795 | -0.6990 | 1.1000 | O |
18 | 0.3257 | -0.0570 | -0.5820 | 1.1000 | O |
19 | 0.1370 | -0.0988 | -0.1800 | 2.1000 | O |
20 | 0.3588 | 0.1337 | 0.0610 | 1.3000 | O |
21 | 0.3571 | -0.1264 | -0.0520 | 1.7000 | O |
22 | 0.1380 | 0.0955 | 0.1840 | 2.0000 | O |
23 | 0.3600 | 0.0376 | 0.2430 | 2.1000 | O |
24 | 0.8554 | -0.0347 | 0.2380 | 1.4000 | O |
25 | 0.0030 | 0.1396 | 0.7588 | 1.3000 | O |
26 | 0.5020 | 0.9557 | 0.3300 | 1.3000 | O |
27 | 0.5010 | 0.3097 | 0.5873 | 1.2000 | O |