| N/N | x/a | y/b | z/c | B(j) | Occupancy |
|---|---|---|---|---|---|
| 1 | 0.0120 | 0.3771 | 0.2470 | 0.0000 | Ca |
| 2 | 0.3160 | 0.7983 | 0.4840 | 0.0000 | B |
| 3 | 0.2880 | 0.6320 | 0.1640 | 0.0000 | B |
| 4 | -0.0390 | 0.7347 | 0.3010 | 0.0000 | B |
| 5 | 0.4040 | 0.7356 | 0.3270 | 0.0000 | O |
| 6 | 0.4230 | 0.8872 | 0.6470 | 0.0000 | O |
| 7 | 0.1140 | 0.7785 | 0.4910 | 0.0000 | O |
| 8 | 0.3360 | 0.4618 | 0.2050 | 0.0000 | O |
| 9 | 0.0620 | 0.6509 | 0.1490 | 0.0000 | O |
| 10 | -0.1690 | 0.6198 | 0.3820 | 0.0000 | O |
| 11 | 0.1520 | 0.1069 | 0.2090 | 0.0000 | O |
| 12 | -0.1540 | 0.8777 | 0.2010 | 0.0000 | O |
| 13 | 0.3310 | 0.6720 | -0.0440 | 0.0000 | O |
| 14 | 0.5690 | 0.8940 | 0.6570 | 0.0000 | H |
| 15 | 0.4550 | 0.4200 | 0.1550 | 0.0000 | H |
| 16 | -0.3170 | 0.6500 | 0.3500 | 0.0000 | H |
| 17 | -0.2510 | 0.9330 | 0.2760 | 0.0000 | H |
| 18 | 0.3720 | 0.7790 | -0.0520 | 0.0000 | H |
| 19 | 0.0500 | 0.0280 | 0.2230 | 0.0000 | H |
| 20 | 0.1660 | 0.1000 | 0.0640 | 0.0000 | H |