N/N | x/a | y/b | z/c | B(j) | Occupancy |
---|---|---|---|---|---|
1 | 0.0000 | 0.0265 | 0.0000 | 1.4600 | Ba |
2 | 0.7500 | 0.7725 | 0.5005 | 3.6000 | Ba |
3 | 0.0000 | 0.5658 | 0.0000 | 3.8400 | K=0.7000, Ba=0.3000 |
4 | 0.0000 | 0.5230 | 0.5000 | 3.4000 | Na=0.8000, Ca=0.2000 |
5 | 0.0000 | 0.0230 | 0.5000 | 3.1000 | Na=0.8000, Ca=0.2000 |
6 | 0.2503 | 0.7760 | -0.0006 | 2.5400 | Ca |
7 | 0.8742 | 0.0244 | 0.2544 | 1.3300 | Mn |
8 | 0.8769 | 0.5248 | 0.2559 | 1.3200 | Mn |
9 | 0.1225 | 0.4000 | 0.2503 | 1.4800 | Mn=0.7000, Na=0.3000 |
10 | 0.1229 | 0.6512 | 0.2497 | 1.4800 | Mn |
11 | 0.8751 | 0.2737 | 0.2442 | 1.1900 | Fe |
12 | 0.8745 | 0.7771 | 0.2444 | 1.2000 | Fe |
13 | 0.1249 | 0.9043 | 0.2471 | 1.6200 | Fe |
14 | 0.1238 | 0.1512 | 0.2478 | 1.1600 | Fe |
15 | 0.7333 | 0.0427 | 0.3997 | 2.8400 | Ti |
16 | 0.7330 | 0.5446 | 0.3981 | 2.1600 | Ti |
17 | 0.0167 | 0.2570 | 0.1009 | 1.6200 | Ti=0.6000, Zr=0.4000 |
18 | 0.0160 | 0.7960 | 0.1005 | 1.7500 | Ti=0.6000, Zr=0.4000 |
19 | 0.9793 | 0.1647 | 0.3806 | 1.1800 | Si |
20 | 0.9810 | 0.6660 | 0.3802 | 1.3400 | Si |
21 | 0.2574 | 0.4187 | 0.1195 | 1.1500 | Si |
22 | 0.2852 | 0.9181 | 0.1195 | 0.9700 | Si |
23 | 0.2819 | 0.1350 | 0.1199 | 1.2800 | Si |
24 | 0.2553 | 0.6349 | 0.1188 | 1.2000 | Si |
25 | 0.9796 | 0.3838 | 0.3810 | 1.4400 | Si |
26 | 0.9793 | 0.8849 | 0.3797 | 1.6000 | Si |
27 | 0.9693 | 0.3924 | 0.3062 | 2.4000 | O |
28 | 0.2789 | 0.4054 | 0.1981 | 1.3000 | O |
29 | 0.9631 | 0.1543 | 0.3042 | 1.6500 | O |
30 | 0.2780 | 0.6487 | 0.1977 | 1.3000 | O |
31 | 0.2888 | 0.1495 | 0.1988 | 1.3000 | O |
32 | 0.1404 | 0.9009 | 0.0868 | 0.5000 | O |
33 | 0.3887 | 0.4006 | 0.0843 | 0.6000 | O |
34 | 0.9638 | 0.6565 | 0.3025 | 1.3000 | O |
35 | 0.2887 | 0.9044 | 0.1979 | 1.3000 | O |
36 | 0.9622 | 0.8972 | 0.3035 | 1.7000 | O |
37 | 0.3786 | 0.2045 | 0.0842 | 0.8000 | O |
38 | 0.7193 | 0.0260 | 0.3143 | 3.0000 | O |
39 | 0.0290 | 0.7885 | 0.1870 | 1.4000 | O |
40 | 0.1492 | 0.7043 | 0.0867 | 0.9000 | O |
41 | 0.0271 | 0.2629 | 0.1892 | 1.5000 | O |
42 | 0.7204 | 0.5220 | 0.3127 | 3.0000 | O |
43 | 0.3248 | 0.0214 | 0.1016 | 0.5000 | O |
44 | 0.8620 | 0.6430 | 0.4122 | 4.8000 | O |
45 | 0.6036 | 0.9460 | 0.4124 | 5.4000 | O |
46 | 0.1068 | 0.6460 | 0.4156 | 5.7000 | O |
47 | 0.8639 | 0.9130 | 0.4142 | 6.5000 | O |
48 | 0.3776 | 0.8466 | 0.0878 | 1.1000 | O |
49 | 0.8700 | 0.1120 | 0.4163 | 8.7000 | O |
50 | 0.1081 | 0.1460 | 0.4137 | 4.8000 | O |
51 | 0.6027 | 0.4470 | 0.4116 | 4.8000 | O |
52 | 0.1507 | 0.3449 | 0.0860 | 1.3000 | O |
53 | 0.1390 | 0.1482 | 0.1420 | 1.3000 | O |
54 | 0.8715 | 0.4410 | 0.4121 | 6.2000 | O |
55 | 0.2092 | 0.5253 | 0.0995 | 1.1000 | O |
56 | 0.0408 | 0.2750 | 0.3971 | 6.1000 | O |
57 | 0.0416 | 0.7740 | 0.4032 | 6.0000 | O |
58 | 0.3867 | 0.6480 | 0.0894 | 1.3000 | O |
59 | 0.0381 | 0.5240 | 0.2076 | 2.3000 | OH |
60 | 0.0000 | 0.2462 | 0.0000 | 1.4000 | OH |
61 | 0.0000 | 0.8019 | 0.0000 | 0.7600 | OH |
62 | 0.0349 | 0.0230 | 0.2052 | 3.6000 | F |
63 | 0.2130 | 0.7778 | 0.2947 | 3.2000 | F |
64 | 0.7499 | 0.0086 | 0.5008 | 2.5000 | F |
65 | 0.7102 | 0.7751 | 0.2921 | 1.9000 | F |