| x | y | z | Uiso*/Ueq | ||
| La1 | 0.75090 (2) | 0.52031 (2) | 0.47969 (2) | 0.02048 (7) | |
| O5 | 0.4472 (3) | 0.3677 (2) | 0.4069 (2) | 0.0332 (6) | |
| O3 | 1.0575 (3) | 0.5881 (3) | 0.6253 (2) | 0.0323 (6) | |
| O1 | 0.7627 (3) | 0.3041 (3) | 0.5311 (2) | 0.0336 (6) | |
| O6 | 0.8146 (3) | 0.7579 (3) | 0.6435 (3) | 0.0362 (6) | |
| O2 | 0.7422 (3) | 0.4674 (3) | 0.6736 (2) | 0.0351 (6) | |
| O4 | 0.6840 (3) | 0.3616 (3) | 0.2490 (2) | 0.0415 (7) | |
| O7 | 0.5690 (4) | 0.5882 (4) | 0.3233 (3) | 0.0486 (8) | |
| H7A | 0.468 (3) | 0.558 (4) | 0.307 (5) | 0.058* | |
| H7B | 0.591 (5) | 0.651 (4) | 0.302 (5) | 0.058* | |
| O8 | 0.9316 (4) | 0.7051 (3) | 0.4326 (4) | 0.0503 (8) | |
| H8A | 0.947 (6) | 0.785 (3) | 0.470 (4) | 0.060* | |
| H8B | 1.026 (4) | 0.712 (4) | 0.435 (5) | 0.060* | |
| C6 | 0.6834 (4) | 0.7426 (3) | 0.6621 (3) | 0.0260 (7) | |
| C11 | 0.8165 (4) | 0.3436 (3) | 0.2659 (3) | 0.0261 (7) | |
| C1 | 0.7640 (4) | 0.3589 (4) | 0.6405 (4) | 0.0315 (8) | |
| C13 | 0.6579 (5) | 0.1147 (4) | 0.0739 (4) | 0.0340 (9) | |
| C12 | 0.8247 (5) | 0.2382 (4) | 0.1565 (4) | 0.0390 (9) | |
| H12A | 0.857342 | 0.281262 | 0.102898 | 0.058* | |
| H12B | 0.910563 | 0.207990 | 0.192279 | 0.058* | |
| C14 | 0.6017 (5) | 0.0190 (4) | 0.1196 (4) | 0.0427 (10) | |
| H14 | 0.669560 | 0.030195 | 0.201149 | 0.051* | |
| C8 | 0.8472 (5) | 0.9325 (4) | 0.8881 (4) | 0.0340 (9) | |
| C10 | 0.9564 (5) | 1.0646 (4) | 0.9217 (4) | 0.0433 (10) | |
| H10 | 0.928413 | 1.109955 | 0.869797 | 0.052* | |
| C15 | 0.5547 (5) | 0.0946 (4) | −0.0469 (4) | 0.0412 (10) | |
| H15 | 0.589046 | 0.157191 | −0.080797 | 0.049* | |
| C7 | 0.6832 (5) | 0.8578 (4) | 0.7675 (4) | 0.0445 (11) | |
| H7C | 0.660724 | 0.923722 | 0.734480 | 0.067* | |
| H7D | 0.592152 | 0.819798 | 0.789973 | 0.067* | |
| C9 | 0.8927 (6) | 0.8687 (4) | 0.9685 (4) | 0.0461 (11) | |
| H9 | 0.820475 | 0.779508 | 0.948162 | 0.055* | |
| C3 | 0.8997 (5) | 0.3972 (4) | 0.8732 (4) | 0.0392 (9) | |
| C4 | 1.0738 (6) | 0.4427 (5) | 0.9267 (4) | 0.0514 (11) | |
| H4 | 1.125405 | 0.405378 | 0.878263 | 0.062* | |
| C5 | 0.8281 (6) | 0.4561 (5) | 0.9477 (4) | 0.0501 (11) | |
| H5 | 0.711419 | 0.427472 | 0.913133 | 0.060* | |
| C2 | 0.7931 (6) | 0.2928 (4) | 0.7347 (4) | 0.0460 (10) | |
| H2A | 0.684726 | 0.235879 | 0.727251 | 0.069* | |
| H2B | 0.848359 | 0.233001 | 0.711571 | 0.069* | |
| OW1 | 0.6313 (10) | 0.0072 (5) | 0.4440 (6) | 0.1327 (17) | |
| HW1A | 0.589 (11) | −0.025 (9) | 0.491 (8) | 0.159* | |
| HW1B | 0.639 (13) | −0.072 (6) | 0.411 (8) | 0.159* | |
| OW2 | 0.5351 (5) | 0.6185 (4) | 0.9718 (4) | 0.0741 (11) | |
| HW2A | 0.476 (7) | 0.639 (6) | 0.920 (5) | 0.111* | |
| HW2B | 0.622 (6) | 0.678 (5) | 1.033 (5) | 0.111* | |
| OW3 | 0.0357 (9) | 0.0056 (6) | 0.3870 (6) | 0.1327 (17) | |
| HW3A | 0.059 (10) | 0.059 (7) | 0.354 (7) | 0.159* | |
| HW3B | 0.122 (7) | 0.023 (10) | 0.447 (6) | 0.159* | |
| OW4 | 0.7105 (10) | 0.7873 (7) | 0.2433 (6) | 0.154 (3) | |
| HW4A | 0.649 (10) | 0.805 (11) | 0.192 (8) | 0.185* | |
| HW4B | 0.810 (5) | 0.831 (11) | 0.255 (10) | 0.185* |