Dialog Box - called from: Boundary Dialog
This dialog may apply either to individual atoms, or to molecules (in which case the dialog title will be Slice - Molecules ). In the latter case, bonded groups in the unit cell will be identified and the center of each taken as the non-weighted average of atomic positions. Then the boundary will be determined with respect to the molecular centers.
This option is primarily designed to isolate a coordination sphere around a given atom, although the center of the sphere can be at an arbitrary location in structure coordinates.
If you check the Specify structure coordinates radio button, you must enter the coordinates in the x, y, z edit boxes below. If you check Input atom number, enter only the input atom number in the edit box to the right. Then clicking the Get Coords. button will fill out the coordinates (as will clicking OK).
If the structure is a molecule or polymer you should uncheck the appropriate lattice tranlation(s), i.e. for a molecule uncheck all three.