Answer: Pbnm Refinement, Lower Angle Area
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Refinement with the group Pbnm in the lower angle area
| Step | Circles | Rwp | Scale (refined) | Other refined parameters (values after the refinement) |
| 1. | 2 | 48.112 | 1.1237 | - |
| 2. | 8 | 9.320 | 2.5786 | CELL PARAMETERS (a, b, c) = 6.924341 8.411922 5.367887 ZEROPOINT = .05832 |
| 3. | 3 | 9.186 | 2.6507 | O3 (x, y, z) .30591 .41898 .97502 |
| 4. | 2 | 9.136 | 2.6076 | PB (x, y) .16704 .18919 |
| 5. | 2 | 8.808 | 2.624 | O1 (x, y) .09129 .59348 O2 (x, y) .04044 .30649 |
| 6. | 3 | 8.568 | 2.6289 | S (x, y) .19639 .43270 |
| 7. | 3 | 8.444 | 2.5674 | B PARAMETERS OF ATOMS PB .3857 S 1.7005 O1 .3895 O2 .2097 O3 .3425 |
| 8. | 3 | 5.557 | 2.646 | HALFWIDTH PARAMETERS U = .486352 V = -.392863 W = .264629 |
| 9. | 2 | 5.426 | 2.6386 | All the coordinates: PB (x, y) .16688 .18939 S (x, y) .19340 .43251 O1 (x, y) .09234 .59231 O2 (x, y) .04042 .30776 O3 (x, y, z) .30610 .41819 .97442 |
| 10. | 2 | 5.349 | 2.6379 | CELL PARAMETERS (a, b, c) = 6.925961 8.414658 5.368380 ZEROPOINT = .06785 |
| 11. | 2 | 5.304 | 2.6432 | HALFWIDTH PARAMETERS U = .740325 V = -.580436 W = .298914 |
The final halfwidth parameters (U, V, W) differ significantly from the given ones, so that it can be expected that they will be more changed through refinement done on the whole range of data.
