N/N | x/a | y/b | z/c | B(j) | Occupancy |
---|---|---|---|---|---|
1 | 0.0000 | 0.1705 | 0.2500 | 0.0000 | Ca |
2 | 0.0000 | 0.3273 | 0.7500 | 0.0000 | S |
3 | 0.0832 | 0.2722 | 0.5910 | 0.0000 | O |
4 | 0.2000 | 0.3820 | 0.9130 | 0.0000 | O |
5 | -0.2082 | 0.0683 | -0.0783 | 0.0000 | H2O |
6 | -0.2580 | 0.0870 | -0.2340 | 0.0000 | H |
7 | -0.2440 | 0.0200 | -0.0770 | 0.0000 | H |