Atoms Parameters Refinement Dialog
For Free atoms:
Label
Identification characters for atom or object.
Ntyp
Link to scattering data of the atom. In general, chemical symbol in upper case to access internal table.
X, Y, Z
Fractional atomic coordinates.
B
Isotropic displacement (temperature) parameter in Å2
Occ
Occupation number i.e. chemical occupancy × site multiplicity (can be normalised to the multiplicity of the general position of the group).
For Rigid Block:
Name
Name of the Rigid Block.
N. Atoms
Number of atoms in this rigid block.
X, Y, Z, Theta, Phi, Chi
Definition of the absolute position (X,Y,Z) and orientation (angles THETA, PHI and CHI) of the molecular orthonormal system in the crystallographic orthonormal system. These are standard EULER angles definitions. In this way, each group is entirely defined within a crystal.
For internal coordinates in each rigid block:
Type
Label of atom in the respectibe rigid block.
R
Theta
Phi
B
Isotropic displacement (temperature) parameter in Å2
Occ
Occupation number i.e. chemical occupancy × site multiplicity (can be normalised to the multiplicity of the general position of the group).