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A crystal has centrosymmetry when its crystallographic point group contains spatial inversion. Its bulk electric-dipole polarization law must then satisfy $P(-E)=-P(E)$. Substituting a power expansion in E makes every even-order coefficient vanish, including the second-order nonlinear optical susceptibility. A surface, an external symmetry-breaking field or a response beyond the electric-dipole approximation can change the conclusion.

Second online edition (2016), International Union of crystallography. Authoritative tables of crystallographic point groups and space groups. it.iucr.org/Ac/ doi.org/10.1107/97809553602060000114

A Bravais lattice is the translation set $\Lambda =\{n_1{\mathbf{a}}_1+n_2{\mathbf{a}}_2+n_3{\mathbf{a}}_3:n_i\in \mathbb{Z}\}$ generated by primitive lattice translation vectors. Translating by any member of $\Lambda$ leaves its surroundings equivalent. A crystal structure requires both this lattice and an atomic basis attached to every lattice point. The basis can lower the symmetry of the bare point lattice; a familiar-looking geometrical arrangement of atoms is not necessarily itself a Bravais lattice. For example, the diamond cubic structure is a face-centred cubic lattice with an identical-atom basis at fractional positions $(0,0,0)$ and $(1/4,1/4,1/4)$ in conventional cubic coordinates. The displacement between those two basis atoms is not itself a lattice translation.

The seven three-dimensional crystal systems are triclinic, monoclinic, orthorhombic, tetragonal, trigonal, hexagonal and cubic; the distinct translation types give 14 Bravais lattices. A conventional cell can contain several lattice points, while a primitive unit cell contains one. Simple cubic primitive lattice translation vectors can be chosen along the cube edges; for face-centred cubic they can be $(a/2)(0,1,1)$, $(a/2)(1,0,1)$ and $(a/2)(1,1,0)$. Their primitive volume is $a^3/4$, explaining the four lattice points per conventional face-centred cell.

A crystallographic point group comprises the orthogonal parts of the crystal's spatial symmetry operations. It constrains possible rotations, reflections, inversion and their combinations, while forgetting translations. Lattice preservation restricts proper rotational orders in three dimensions to $1,2,3,4,6$; a fivefold axis cannot be a symmetry of a periodic three-dimensional lattice. One quick argument restricts a rotation's integral lattice representation through $1+2\cos \theta$, an integer trace, producing these orders. There are 32 crystallographic point-group types. Examples are the cubic full octahedral group $O_h$ with Hermann–Mauguin symbol $m\bar{3}m$, the tetrahedral class $T_d$ with symbol $\bar{4}3m$, and the polar tetragonal class $C_{4v}$ with symbol $4mm$.

The space group retains the full isometry. In Seitz notation $\{R\mid \mathbf{t}\}$ acts by $\mathbf{x}\mapsto R\mathbf{x}+\mathbf{t}$, and multiplication isIts translation subgroup is normal and the quotient is the crystallographic point group. A screw axis combines rotation with translation along the axis; for example, applying a $2_1$ screw twice gives one whole lattice translation. A glide plane combines reflection with a translation parallel to the plane; applying the glide twice likewise gives a translation. These operations can preserve the complete crystal without their rotation or reflection alone preserving it.

A symmorphic space group admits an origin and representatives for which the point-group operations have no translation component. A nonsymmorphic space group has essential fractional translations that cannot all be removed by moving the origin. There are 230 three-dimensional space-group types, distinguished more finely than their point groups. These counts refer to ordinary, nonmagnetic periodic space groups; magnetic and aperiodic generalizations are different classifications.^[ref]

For concrete comparisons, a monatomic simple-cubic crystal has space group $Pm\bar{3}m$ and point group $m\bar{3}m$. Rock salt has a face-centred cubic lattice, a two-species basis and symmorphic space group $Fm\bar{3}m$. Diamond has the same cubic point group and translation-lattice type, but its basis leads to nonsymmorphic $Fd\bar{3}m$. Replacing the two diamond basis sites by distinct species gives the zinc blende structure, exemplified by GaAs, with $F\bar{4}3m$ and point group $\bar{4}3m$; inversion that would interchange the species is no longer a symmetry. The lattice specifies translations, the point group specifies the linear symmetry classes, and the space group specifies their complete spatial implementation. These examples show why none alone uniquely describes an atomic structure.

Write a Euclidean isometry as $\{R\mid t\}$, acting by $x\mapsto Rx+t$. Composition is $\{R\mid t\}\{R^{\prime }\mid t^{\prime }\}=\{R{R}^{\prime }\mid R{t}^{\prime }+t\}$. The translation subgroup is normal; the quotient is the crystallographic point group.

The site-symmetry group of a point $\mathbf{r}$ in a crystal structure is the subgroup of its space group $G$ that fixes that point:It is the stabilizer subgroup for the action on points. Although the space group contains infinitely many lattice translations, the site-symmetry group is finite and is isomorphic to a subgroup of the corresponding crystallographic point group.^[ref]

For an original example, take a lattice with inversion symmetry and no other point operations, the space-group type conventionally denoted $P\bar{1}$. At the origin, both the identity and inversion $\mathbf{r}\mapsto -\mathbf{r}$ fix the site, giving a group of order2. A generic site has only the identity in its site-symmetry group; inversion instead produces a distinct site at $-\mathbf{r}$.

The equality in the definition fixes the actual point. At $\mathbf{r}=\mathbf{a}/2$, inversion alone moves it to $-\mathbf{a}/2$. Inversion followed by translation by $\mathbf{a}$ fixes it. Reducing fractional coordinates modulo integers can conceal that translation, but the full space group operation retains it.

The crystallographic site multiplicity consequently satisfiesIn this primitive inversion example the general multiplicity is2, so the origin has multiplicity1 while a generic site has multiplicity2. This is why high site symmetry reduces the number of distinct sites generated in a cell.^[ref]