N/N | x/a | y/b | z/c | B(j) | Occupancy |
---|---|---|---|---|---|
1 | 0.6667 | 0.3334 | 0.1400 | 0.0000 | Ca=0.8000 |
2 | 0.6667 | 0.3334 | 0.1048 | 0.0000 | Ca=0.2000 |
3 | 0.6667 | 0.3334 | 0.3581 | 0.0000 | Ca=0.7500 |
4 | 0.6667 | 0.3334 | 0.3276 | 0.0000 | Ca=0.2500 |
5 | 0.0000 | 0.0000 | 0.2059 | 0.0000 | Ca=0.2300 |
6 | 0.2174 | 0.4341 | 0.3732 | 0.0000 | K=0.7200 |
7 | 0.2234 | 0.4452 | 0.3550 | 0.0000 | Na=0.2800 |
8 | 0.2190 | 0.4376 | 0.1246 | 0.0000 | Na |
9 | 0.4958 | 0.5132 | 0.2463 | 0.0000 | Na=0.8100 |
10 | 0.4780 | 0.5290 | 0.2574 | 0.0000 | Na=0.1900 |
11 | -0.0008 | 0.4966 | 0.4962 | 0.0000 | Na=0.8000 |
12 | 0.5500 | 0.4870 | -0.0080 | 0.0000 | Na=0.2000 |
13 | 0.0000 | 0.0000 | 0.2530 | 0.0000 | Na=0.7700 |
14 | 0.0000 | 0.0000 | 0.4993 | 0.0000 | Na=0.7500 |
15 | 0.0000 | 0.0000 | 0.4430 | 0.0000 | Na=0.2500 |
16 | 0.2506 | -0.0002 | 0.4950 | 0.0000 | Si |
17 | 0.9198 | 0.5832 | 0.3693 | 0.0000 | Si |
18 | 0.0026 | 0.2539 | 0.2461 | 0.0000 | Si |
19 | 0.9200 | 0.5835 | 0.1222 | 0.0000 | Si |
20 | 0.7451 | 0.9998 | 0.9951 | 0.0000 | Al |
21 | 0.0832 | 0.4067 | 0.8693 | 0.0000 | Al |
22 | 0.0038 | 0.7464 | 0.7461 | 0.0000 | Al |
23 | 0.0832 | 0.4067 | 0.6222 | 0.0000 | Al |
24 | 0.6587 | 0.0028 | 0.1846 | 0.0000 | O |
25 | 0.0012 | 0.3295 | 0.1858 | 0.0000 | O |
26 | 0.9972 | 0.6576 | 0.3106 | 0.0000 | O |
27 | 0.0012 | 0.3266 | 0.3091 | 0.0000 | O |
28 | 0.2247 | 0.1059 | 0.2468 | 0.0000 | O |
29 | 0.6690 | 0.0162 | 0.4313 | 0.0000 | O |
30 | 0.3344 | 0.0127 | 0.4364 | 0.0000 | O |
31 | 0.6673 | 0.0178 | 0.0571 | 0.0000 | O |
32 | 0.3384 | 0.0145 | 0.0525 | 0.0000 | O |
33 | 0.1147 | 0.2354 | 0.0076 | 0.0000 | O |
34 | 0.1146 | 0.2371 | 0.4873 | 0.0000 | O |
35 | 0.1227 | 0.2482 | 0.2476 | 0.0000 | O |
36 | 0.5426 | 0.4614 | 0.1227 | 0.0000 | O |
37 | 0.4593 | 0.5422 | 0.8717 | 0.0000 | O |
38 | 0.4502 | 0.2318 | 0.1293 | 0.0000 | O |
39 | 0.4470 | 0.2310 | 0.3652 | 0.0000 | O |
40 | 0.3334 | 0.6667 | 0.4675 | 0.0000 | S=0.8000 |
41 | 0.3334 | 0.6667 | 0.4847 | 0.0000 | S=0.2000 |
42 | 0.2140 | 0.6090 | 0.4428 | 0.0000 | O=0.6800 |
43 | 0.2070 | 0.6030 | 0.4740 | 0.0000 | O=0.3200 |
44 | 0.6667 | 0.3334 | 0.0460 | 0.0000 | O=0.8000 |
45 | 0.3334 | 0.6667 | 0.2473 | 0.0000 | S=0.7000 |
46 | 0.2132 | 0.6000 | 0.2234 | 0.0000 | O=0.7000 |
47 | 0.3334 | 0.6667 | 0.0207 | 0.0000 | S=0.7500 |
48 | 0.2070 | 0.6032 | 0.0405 | 0.0000 | O |
49 | 0.6667 | 0.3334 | 0.4493 | 0.0000 | O=0.6100 |
50 | 0.3334 | 0.6667 | 0.0660 | 0.0000 | S=0.2500 |
51 | 0.3334 | 0.6667 | 0.1360 | 0.0000 | O=0.2500 |
52 | 0.3334 | 0.6667 | 0.3040 | 0.0000 | C=0.3100 |
53 | 0.2360 | 0.6160 | 0.2970 | 0.0000 | O=0.3000 |
54 | 0.0000 | 0.0000 | 0.3610 | 0.0000 | H2O=0.7500 |
55 | 0.0000 | 0.0000 | 0.4010 | 0.0000 | H2O=0.2500 |
56 | 0.0000 | 0.0000 | 0.1217 | 0.0000 | H2O=0.7800 |
57 | 0.0670 | 0.0460 | 0.1140 | 0.0000 | H2O=0.2200 |
58 | 0.6110 | 0.2090 | 0.2400 | 0.0000 | H2O=0.2300 |
59 | 0.6667 | 0.3334 | 0.2400 | 0.0000 | (Cl)=0.1700 |