Positions of the atoms in the unit cell, stored in a
matrix with dimensions of \([3\times n_{atom}]\), values are
in lattice units.

S

Spin quantum number of the atoms, stored in a row vector with
\(n_{atom}\) number of elements, non-magnetic atoms have S=0.

label

Label of the atom, strings stored in a \([1\times n_{atom}]\)
cell.

color

Color of the atom stored in a matrix with dimensions of \([3\times n_{atom}]\), where every
column defines an RGB color with values between 0 and 255.

ox

Oxidation number of the atom, stored in a \([1\times n_{atom}]\)
matrix.

occ

Site occupancy in a \([1\times n_{atom}]\) matrix.

b

Scattering length of the atoms for neutron and x-ray
stored in a \([2\times n_{atom}]\) matrix, first row is neutron,
second row is for x-ray.

ff

Form factor of the site stored in a \([2\times 9\times
n_{atom}]\) matrix, first row is the magnetic form factor for
neutrons, the second row is the charge form factor for x-ray
cross section.

Z

Atomic number in a row vector.

A

Atomic mass (N+Z) for isotopes and -1 for natural
distribution of isotopes stored in a row vector.

biso

Isotropic displacement factors in units of Å\(^2\).
Definition is the same as in
FullProf, defining the
Debye-Waller factor as \(W(d) = 1/8*b_{iso}/d^2\) which is
included in the structure factor as \(\exp(-2W(d))\).