checkCIF procedure

PLAT041

 In the ideal case, both SumFormula strings (reported and calculated) should
 be identical. If not, the reason for the difference should be clear. Examples  
 are cases where populations do not add up to integer numbers, or when solvent  
 molecules have been SQUEEZED.  
 NOTE: SHELXL97 reports population parameters in the CIF with two decimals  
 only. This may lead to non-integer atom counts in cases of disorder
 due to rounding.   
 NOTE: Alerts _041, _042 & _045 can probably be ignored when the relevant   
 values differ by the same factor.