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