New Modulated Structure -- Atom Sites

Atom Sites

There is a table where the data for the atom sites have to be given. The data items are:

atom: _atom_site_label
subsystem code (only for a composite structure): _atom_site_subsystem_code
A code that links a given atom or rigid group site to one of the subsystems present in a composite. This is choosen from the list with the subsystems that is given at the same time as the W matrices.
occ: _atom_site_occupancy
mult: _atom_site_symmetry_multiplicity
coordinates: _atom_site_fract_x, _atom_site_fract_y, _atom_site_fract_z
U_iso|U_eq: _atom_site_U_iso_or_equiv
U_aniso: _atom_site_aniso_U_11, _atom_site_aniso_U_12, _atom_site_aniso_U_13, _atom_site_aniso_U_22, _atom_site_aniso_U_23, _atom_site_aniso_U_33

For the modulated structure the information about the phason coefficient for each one of the atom sites have to be given. The data needed are:

Formula

_atom_site_phason_formula
The formula used for the phason correction. The possible values are:

Axe: Axe, J.D., Phys. Rev. B21 (1980), 4181
Ovr: Overhauser, A.W., Phys. Rev. B3 (1971), 3173

Coefficient

_atom_site_phason_coeff
The phason coefficient used to calculate (with the appropriate expression given in ``Formula'') the atomic phason correction.

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