Sub fields

r
Positions of the atoms in the unit cell, stored in a matrix with dimensions of , values are in lattice units.
S
Spin quantum number of the atoms, stored in a row vector with number of elements, non-magnetic atoms have S=0.
label
Label of the atom, strings stored in a cell.
color
Color of the atom stored in a matrix with dimensions of , where every column defines an RGB color with values between 0 and 255.
ox
Oxidation number of the atom, stored in a matrix.
occ
Site occupancy in a matrix.
b
Scattering length of the atoms for neutron and x-ray stored in a matrix, first row is neutron, second row is for x-ray.
ff
Form factor of the site stored in a 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. Definition is the same as in FullProf, defining the Debye-Waller factor as which is included in the structure factor as .