| ╧ п/п | x/a | y/b | z/c | B(j) | Заселенность |
|---|---|---|---|---|---|
| 1 | 0.0000 | 0.0000 | 0.0000 | 0.0000 | Na |
| 2 | -0.3305 | 0.0000 | 0.0000 | 0.0000 | Na |
| 3 | -0.6667 | -0.3333 | 0.0740 | 0.0000 | Na |
| 4 | 0.2666 | 0.0925 | 0.1184 | 0.0000 | B |
| 5 | -0.5143 | 0.0919 | 0.1207 | 0.0000 | B |
| 6 | -0.6667 | 0.2002 | 0.1667 | 0.0000 | O |
| 7 | -0.5029 | 0.1222 | 0.1836 | 0.0000 | O |
| 8 | -0.6249 | 0.0749 | 0.0855 | 0.0000 | O |
| 9 | 0.1952 | 0.1294 | 0.0721 | 0.0000 | OH |
| 10 | -0.4168 | 0.0718 | 0.0915 | 0.0000 | OH |
| 11 | -0.1991 | 0.2443 | -0.0322 | 0.0000 | H2O |
| 12 | -0.6279 | -0.4492 | 0.1705 | 0.0000 | H2O=0.3333 |
| 13 | -0.6174 | -0.4433 | 0.2089 | 0.0000 | H=0.1667 |
| 14 | -0.6403 | -0.4940 | 0.1375 | 0.0000 | H=0.1667 |
| 15 | 0.1490 | 0.1480 | 0.0938 | 0.0000 | H |
| 16 | -0.3540 | 0.0880 | 0.1111 | 0.0000 | H |
| 17 | -0.1540 | 0.2770 | 0.0071 | 0.0000 | H |
| 18 | -0.1370 | 0.2550 | -0.0472 | 0.0000 | H |