**Definition:**

The [3][3] element of the anisotropic atomic displacement matrix B, which appears in the structure-factor term as: T = exp{-1/4 sum~i~[sum~j~(B^ij^ h~i~ h~j~ a*~i~ a*~j~)]} h = the Miller indices a* = the reciprocal space cell lengths These matrix elements may appear with atomic coordinates in the ATOM_SITE category, or they may appear in the separate ATOM_SITE_ANISOTROP category, but they may not appear in both places. Similarly, anisotropic displacements may appear as either B's or U's, but not as both. The unique elements of the real symmetric matrix are entered by row. The IUCr Commission on Nomenclature recommends against the use of B for reporting atomic displacement parameters. U, being directly proportional to B, is preferred.

**Type:** float

**Type conditions:** esd

**Mandatory item:** no

**Related items: **_atom_site_anisotrop.B[3][3]_esd (associated_esd)

_atom_site.aniso_U[3][3] (conversion_constant)

_atom_site_anisotrop.U[3][3] (conversion_constant)

_atom_site.aniso_B[3][3] (alternate_exclusive)

_atom_site.aniso_U[3][3] (alternate_exclusive)

_atom_site_anisotrop.U[3][3] (alternate_exclusive)

**Category:** atom_site_anisotrop

Copyright © 2005 International Union of Crystallography