Crystallography & Symmetry
patterns derived from their groups
Concept

Equivalent origin — where it appears

A point to which a group's origin may be moved with every operation's translation part coming back exactly as it was. The set of them is the translational part of the group's normaliser, and it is why a coordinate list is never unique.

Named by 5 essays across 2 fields — each of them below, with the objects they name alongside it.

Fddd has two published origins. The two conventions, computed from the operations. The International Tables place the origin at the point of highest site symmetry, and also at a centre of inversion, and for this group those are different points — so the group is printed twice, with every coordinate in the second table shifted by (-0.125, 0.125, -0.125) from the first. A structure published on one and read on the other has every atom in the wrong place by that vector, the refinement fails in a way that looks like bad data, and nothing in the symbol says which was used.

Two origins for one group

The International Tables place the origin at the point of highest site symmetry, and also at a centre of inversion. For twenty-four of the two hundred and thirty those are different points, so the group is printed twice with every coordinate shifted — and nothing in the symbol says which table a structure was written against.

space-groups · Settings The origins of p2 that change nothing. One cell of p2 with its pattern, and every point marked to which the origin may be moved without a single operation of the group changing its translation part. There are 4 of them per cell, and the count does not change when the search grid is refined, so it is a fact about the group rather than about the grid. Two coordinate lists differing by one of these vectors describe the identical arrangement, which is why no structure's coordinates are ever unique.

The same pattern, described twice

Two coordinate lists for one structure can disagree in every number and describe exactly the same arrangement, because a group does not fix its own origin. The operations that may be applied to a description without changing what it describes are its normaliser, and they can be found by looking at pictures rather than at matrices.

operations · Normalisers P222: 16 descriptions of one structure. P222 has 4 operations in a cell. 8 origins leave every one of them exactly where it was, and 8 linear parts of the lattice's holohedry normalise the group, so its Euclidean normaliser has 64 elements per cell and the index is 16. That index is the number of coordinate lists that describe one and the same arrangement of atoms. Each was applied to a motif and the resulting point sets compared: the numbers differ and the sets are identical, which is the check that makes the count mean anything.

One crystal, and sixteen coordinate lists

Two structure reports can disagree in every number and describe the same arrangement of atoms, because a space group does not fix its own origin or its own axes. How many genuinely different lists there are is the index of the group in its Euclidean normaliser — a number, computable, and the thing a structural database has to divide out before it can say two entries are the same compound.

operations · Normalisers Four groups whose description count a metric can raise. Every plane group, the number of ways of writing one arrangement down on the lattice the group requires, and the number on the most symmetric lattice it may sit on. Eight groups already occupy the most symmetric lattice available to them and have nowhere to go. Four have a metric that raises the count, by two and in one case by six. The starred rows belong to groups whose normaliser has a free direction, where the quantity is a count of grid points rather than an index and cannot be compared.

The normaliser is not a function of the group

How many ways there are of writing one structure down is computed from the group and printed in a table beside its name. It is not a property of the group. Draw a p2 pattern on a hexagonal cell rather than an oblique one and the number goes from four to twenty-four, with nothing done to the group at all.

operations · Normalisers Seventy-two positions and the sets they fall into. Every plane group with the number of its Wyckoff positions, and the number of sets those positions fall into when the positions a normaliser exchanges are counted once: on the cell the group requires, on the most symmetric cell it may sit on, and under every change of basis carrying the group onto itself. 72 positions become 53 sets on the required cells and 51 on the best ones, and the last column never goes lower. The two groups a special cell changes are pmm and cmm.

The same site under two names

A structure report puts each atom on a Wyckoff position, and two correct reports of one crystal can name different positions. The positions that can trade places are exactly the ones the normaliser exchanges — and which those are depends on the cell as measured, not only on the group.

operations · Normalisers

Named alongside it

The objects these essays reach for when they reach for this one.

NormaliserConjugationHolohedryOrigin choiceSettingCosetIndexMetric tensorOrbitSite symmetryDescriptionEquivalence

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