N/N | x/a | y/b | z/c | B(j) | Occupancy |
---|---|---|---|---|---|
1 | 0.0000 | 0.0000 | -0.0195 | 0.0000 | Al |
2 | 0.0000 | 0.0000 | 0.2327 | 0.0000 | Al |
3 | 0.0065 | 0.8102 | 0.8565 | 0.0000 | Ca |
4 | 0.9871 | 0.1818 | 0.1069 | 0.0000 | Ca |
5 | 0.3333 | 0.6667 | 0.4756 | 0.0000 | S |
6 | 0.3333 | 0.6667 | 0.4058 | 0.0000 | O |
7 | 0.1938 | 0.6268 | 0.4995 | 0.0000 | O |
8 | 0.3333 | 0.6667 | 0.7304 | 0.0000 | S |
9 | 0.3333 | 0.6667 | 0.7997 | 0.0000 | O |
10 | 0.1919 | 0.6240 | 0.7076 | 0.0000 | O |
11 | 0.3333 | 0.6667 | -0.0101 | 0.0000 | S |
12 | 0.3333 | 0.6667 | 0.0596 | 0.0000 | O |
13 | 0.1934 | 0.5668 | -0.0325 | 0.0000 | O |
14 | 0.9927 | 0.1306 | 0.9271 | 0.0000 | OH |
15 | 0.0093 | 0.8696 | 0.0366 | 0.0000 | OH |
16 | -0.0014 | 0.1332 | 0.7858 | 0.0000 | OH |
17 | 0.0072 | 0.8694 | 0.1764 | 0.0000 | OH |
18 | -0.0111 | 0.3335 | 0.0249 | 0.0000 | H2O |
19 | 0.0103 | 0.6626 | 0.9399 | 0.0000 | H2O |
20 | 0.9943 | 0.3397 | 0.1877 | 0.0000 | H2O |
21 | 0.9999 | 0.6532 | 0.7752 | 0.0000 | H2O |
22 | 0.2636 | 0.4072 | 0.6055 | 0.0000 | H2O |
23 | 0.7423 | 0.5948 | 0.3602 | 0.0000 | H2O |
24 | 0.2392 | 0.4028 | 0.1124 | 0.0000 | H2O |
25 | 0.7550 | 0.5951 | 0.8504 | 0.0000 | H2O |
26 | -0.0685 | 0.5844 | 0.9539 | 0.0000 | H |
27 | 0.7093 | 0.5455 | 0.4009 | 0.0000 | H |
28 | 0.0731 | 0.4169 | 0.0096 | 0.0000 | H |
29 | 0.0119 | 0.8000 | 0.1988 | 0.0000 | H |
30 | 0.0151 | 0.8039 | 0.0144 | 0.0000 | H |
31 | 0.0824 | 0.6433 | 0.9442 | 0.0000 | H |
32 | -0.0825 | 0.3596 | 0.0175 | 0.0000 | H |
33 | 0.9866 | 0.2040 | 0.9486 | 0.0000 | H |
34 | 0.7203 | 0.5167 | 0.8752 | 0.0000 | H |
35 | 0.0713 | 0.6450 | 0.7576 | 0.0000 | H |
36 | 0.9216 | 0.3588 | 0.1971 | 0.0000 | H |
37 | 0.9216 | 0.5717 | 0.7615 | 0.0000 | H |
38 | -0.0014 | 0.2085 | 0.7650 | 0.0000 | H |
39 | 0.2956 | 0.4639 | 0.6390 | 0.0000 | H |
40 | 0.2975 | 0.4625 | 0.5698 | 0.0000 | H |
41 | 0.0816 | 0.4196 | 0.1963 | 0.0000 | H |
42 | 0.2965 | 0.3624 | 0.1070 | 0.0000 | H |
43 | 0.6950 | 0.6296 | 0.8526 | 0.0000 | H |
44 | 0.2851 | 0.4950 | 0.0958 | 0.0000 | H |
45 | 0.7175 | 0.5153 | 0.3303 | 0.0000 | H |
46 | 0.1957 | 0.5731 | 0.2447 | 0.0000 | H2O=0.5000 |
47 | 0.2394 | 0.5344 | 0.2299 | 0.0000 | H2O=0.5000 |
48 | 0.2865 | 0.5950 | 0.2279 | 0.0000 | H=0.5000 |
49 | 0.2579 | 0.4760 | 0.2015 | 0.0000 | H=0.5000 |
50 | 0.1879 | 0.5244 | 0.2844 | 0.0000 | H=0.5000 |
51 | 0.2320 | 0.4926 | 0.2712 | 0.0000 | H=0.5000 |