ATOM

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ATOM    Label    XYZ    [Occ]


Label

String (of 4 characters max) representing the name of the atom

XYZ

Three real numbers representing the fractional coordinates

Occ

Occupation number. (Optional parameter)


The atoms are not used for calculating the Fourier maps.They are given optionally only for graphic representation purposes or for distance and angle calculations. The program Fourier puts this information in the output binary file that is read by GFourier.


Example: ATOM  Ba  0.5000  0.5000  0.5000