| N/N | x/a | y/b | z/c | B(j) | Occupancy |
|---|---|---|---|---|---|
| 1 | 0.3332 | 0.1607 | 0.4371 | 0.0000 | Zr=0.9500, Ti=0.0400, Hf=0.0100 |
| 2 | 0.3938 | 0.0606 | 0.6038 | 0.0000 | Mn=0.4150, Ce=0.0500, Ca=0.0350 |
| 3 | 0.4240 | 0.0900 | 0.6041 | 0.0000 | Mn=0.4150, Ce=0.0500, Ca=0.0350 |
| 4 | 0.4242 | 0.3336 | 0.6039 | 0.0000 | Ce=0.3800 |
| 5 | 0.3940 | 0.3316 | 0.6034 | 0.0000 | Na=0.3500, Ca=0.2700 |
| 6 | 0.4943 | 0.4934 | 0.2705 | 0.0000 | Mn=0.1500, Fe=0.1000 |
| 7 | 0.4690 | 0.5250 | 0.2718 | 0.0000 | Mn=0.1000, Fe=0.1000 |
| 8 | 0.5230 | 0.4730 | 0.2682 | 0.0000 | Mn=0.1000, Fe=0.1000 |
| 9 | 0.3927 | 0.3814 | 0.3668 | 0.0000 | Si |
| 10 | 0.6079 | 0.6001 | 0.3666 | 0.0000 | Si |
| 11 | 0.2740 | 0.3221 | 0.5074 | 0.0000 | Si |
| 12 | 0.2071 | 0.4149 | 0.3459 | 0.0000 | Si |
| 13 | 0.5263 | 0.2521 | 0.5233 | 0.0000 | Si |
| 14 | 0.0586 | 0.3253 | 0.5077 | 0.0000 | Si |
| 15 | 0.5856 | 0.1928 | 0.6845 | 0.0000 | Si |
| 16 | 0.4597 | 0.5413 | 0.5285 | 0.0000 | Si |
| 17 | 0.3333 | 0.6667 | 0.5585 | 0.0000 | Nb=0.3600 |
| 18 | 0.3333 | 0.6667 | 0.5152 | 0.0000 | Si=0.2400 |
| 19 | 0.3333 | 0.6667 | 0.3167 | 0.0000 | Si=0.4400 |
| 20 | 0.3333 | 0.6667 | 0.3594 | 0.0000 | Si=0.4400 |
| 21 | 0.5514 | 0.4416 | 0.4499 | 0.0000 | Na |
| 22 | 0.1169 | 0.2285 | 0.4225 | 0.0000 | Na=0.5000 |
| 23 | 0.0860 | 0.1670 | 0.4389 | 0.0000 | Na=0.5000 |
| 24 | 0.4612 | 0.2283 | 0.3151 | 0.0000 | Na=0.4450, K=0.0450, Ce=0.0100 |
| 25 | 0.5280 | 0.2630 | 0.3240 | 0.0000 | Na=0.4450, K=0.0450, Ce=0.0100 |
| 26 | 0.2034 | 0.0996 | 0.5593 | 0.0000 | Na=0.3550, H=0.1450 |
| 27 | 0.1870 | 0.0930 | 0.5800 | 0.0000 | Na=0.3550, H=0.1450 |
| 28 | 0.2680 | 0.5330 | 0.4492 | 0.0000 | Na=0.7100, H=0.2900 |
| 29 | 0.2666 | 0.2903 | 0.5577 | 0.0000 | O |
| 30 | 0.3932 | 0.4304 | 0.4975 | 0.0000 | O |
| 31 | 0.4073 | 0.3024 | 0.3996 | 0.0000 | O |
| 32 | 0.4850 | 0.5067 | 0.3805 | 0.0000 | O |
| 33 | 0.2609 | 0.2282 | 0.4748 | 0.0000 | O |
| 34 | 0.7192 | 0.2620 | 0.6810 | 0.0000 | O |
| 35 | 0.3883 | 0.5991 | 0.5313 | 0.0000 | O |
| 36 | 0.4009 | 0.3591 | 0.3161 | 0.0000 | O |
| 37 | 0.4953 | 0.5169 | 0.5750 | 0.0000 | O |
| 38 | 0.2736 | 0.3716 | 0.3759 | 0.0000 | O |
| 39 | 0.6884 | 0.5862 | 0.3988 | 0.0000 | O |
| 40 | -0.0223 | 0.2293 | 0.4757 | 0.0000 | O |
| 41 | 0.1813 | 0.3543 | 0.4939 | 0.0000 | O |
| 42 | 0.1731 | 0.3575 | 0.2993 | 0.0000 | O |
| 43 | 0.5959 | 0.3858 | 0.5261 | 0.0000 | O |
| 44 | 0.5525 | 0.1366 | 0.7315 | 0.0000 | O |
| 45 | 0.4714 | 0.2217 | 0.4754 | 0.0000 | O |
| 46 | 0.0510 | 0.4347 | 0.4971 | 0.0000 | O |
| 47 | 0.0369 | 0.2968 | 0.5591 | 0.0000 | O |
| 48 | 0.5359 | 0.1122 | 0.6438 | 0.0000 | O |
| 49 | 0.4452 | 0.2037 | 0.5639 | 0.0000 | O |
| 50 | 0.6282 | 0.5914 | 0.3148 | 0.0000 | O |
| 51 | 0.1012 | 0.3849 | 0.3767 | 0.0000 | O |
| 52 | 0.2787 | 0.5449 | 0.3432 | 0.0000 | O |
| 53 | 0.0000 | 0.0000 | 0.5028 | 0.0000 | H2O=0.6100 |
| 54 | 0.3333 | 0.6667 | 0.2680 | 0.0000 | OH=0.7300 |
| 55 | 0.2770 | 0.7310 | 0.6012 | 0.0000 | O=0.3600, OH=0.2200 |
| 56 | 0.6667 | 0.3333 | 0.4070 | 0.0000 | (Cl)=0.2200 |
| 57 | 0.3333 | 0.6667 | 0.4130 | 0.0000 | OH=0.1500 |
| 58 | 0.3333 | 0.6667 | 0.4610 | 0.0000 | OH=0.2400 |