N/N | x/a | y/b | z/c | B(j) | Occupancy |
---|---|---|---|---|---|
1 | 0.5000 | 0.0000 | 0.0000 | 1.4500 | Cu=0.6700 |
2 | 0.3711 | 0.7422 | 0.7500 | 0.8400 | Cu=0.6700 |
3 | 0.6667 | 0.3333 | 0.7500 | 2.3900 | (Cl) |
4 | 0.0000 | 0.0000 | 0.7500 | 4.3600 | (Cl)=0.2900, OH=0.7100 |
5 | 0.2017 | 0.7983 | 0.9082 | 1.0500 | O |
6 | 0.1250 | 0.8750 | 0.8680 | 2.0000 | H |