4.6. ATABLE: Tabulate atomic parameters

Authors: Lutz Englehardt and Syd Hall

Contact: Syd Hall,Crystallography Centre,

University of Western Australia, Nedlands, WA 6907, Australia

ATABLE tabulates atomic coordinates and thermal parameters suitable for publication. Atoms are listed in the same order as stored on the bdf. The precision of each parameter type is automatically determined and the standard deviations, if available, are appended.

Up to five tables are automatically output to the print file and the pch file.

Table 1Atomic coordinates and isotropic thermal parameter U, or Ueq for anisotropically refined atoms (flagged with *) for all atoms, where

Ueq = (1/3)ijUij a*i a*j ai aj

Table 2 Identical to Table 1 but for non-hydrogen atoms only.

Table 3 Identical to Table 1 but for hydrogen atoms only.

Table 4 Thermal displacement parameters Uij and U for all atoms.

Table 5 Anisotropic thermal displacement parameters Uij.

Tables 2 and 3 will be listed only if there are hydrogen atoms. Tables 4 and 5 will be listed only if there are anisotropic thermal parameters. Table 5 will be listed only if there are isotropic thermal parameters.

4.6.1. File Assignments