N/N | x/a | y/b | z/c | B(j) | Occupancy |
---|---|---|---|---|---|
1 | 0.5000 | 0.5000 | 0.5000 | 3.9100 | Ba=0.4200 |
2 | 0.4184 | 0.5000 | 0.4133 | 1.7100 | Ca=0.4600 |
3 | 0.0000 | 0.2376 | 0.0000 | 1.1500 | Fe=0.5900, Na=0.4100 |
4 | 0.0607 | 0.0000 | 0.2466 | 1.8200 | Mn=0.9000, Na=0.1000 |
5 | 0.4103 | 0.0000 | 0.1575 | 1.1400 | Ca |
6 | 0.1163 | 0.5000 | 0.4246 | 1.1600 | Ca |
7 | 0.2584 | 0.2528 | 0.3058 | 1.3700 | Ca |
8 | 0.1622 | 0.0000 | 0.1042 | 0.8700 | P |
9 | 0.0751 | 0.0000 | 0.0284 | 1.2800 | O |
10 | 0.1634 | 0.0000 | 0.2156 | 1.2900 | O |
11 | 0.2054 | 0.1838 | 0.0947 | 1.0600 | O |
12 | 0.4126 | 0.0000 | 0.3714 | 1.1000 | P |
13 | 0.3386 | 0.0000 | 0.2716 | 1.0400 | O |
14 | 0.4816 | 0.0000 | 0.3388 | 1.5400 | O |
15 | 0.4087 | 0.1810 | 0.4352 | 1.7700 | O |
16 | 0.1868 | 0.0000 | 0.4461 | 0.9800 | P |
17 | 0.2642 | 0.0000 | 0.4304 | 1.4400 | O |
18 | 0.2037 | 0.0000 | 0.5601 | 1.5800 | O |
19 | 0.1403 | 0.1803 | 0.3901 | 1.5600 | O |
20 | 0.0772 | 0.5000 | 0.1579 | 0.9900 | P |
21 | 0.0834 | 0.5000 | 0.0516 | 1.5100 | O |
22 | 0.1545 | 0.5000 | 0.2492 | 1.3900 | O |
23 | 0.0278 | 0.3172 | 0.1594 | 1.4300 | O |
24 | 0.3665 | 0.5000 | 0.1831 | 0.9500 | P |
25 | 0.3192 | 0.5000 | 0.2509 | 1.3100 | O |
26 | 0.4539 | 0.5000 | 0.2540 | 1.8200 | O |
27 | 0.3467 | 0.3147 | 0.1131 | 1.0400 | O |
28 | 0.2081 | 0.5000 | -0.0031 | 0.8400 | OH |
29 | 0.2500 | 0.2500 | 0.0000 | 0.8700 | Al |