Notations

Lattice coordinates are given in greek letters, cartesian – in latin.

Packing factor δ is the ratio of the volume per atom for an ideal close-packing to that for the crystal under consideration.

Madelung constant M is defined according to [Harrison80, p.304].

The distance scale for pdb-files of structural types are sometimes chosen so that the minimal distance is 5 Å.

Designations of coordination polyhedra see here.

Description of pdb-format see here (see also cif-format).

Atom names mean:

A-Mpositively oxidized elements (marked by carbon, nitrogen)
S-Xnegatively oxidized (marked by sulfur, oxygen)
N-Rwith zero oxidation

Colors:

red alkali metals
orange alkali-earth metals
maroon rare-earth metals
olive transition metals
green III-group elements
teal IV-group elements
blue V-group elements
navy chalcogens
purple halogens
gray inert gases

Most common lattice abbreviations:

ccubic
ttetragonal
hhexagonal
rrhombohedral
ssimple
bcbody-centered
fcface-centered
cpclose-packed
lploosely packed