checkCIF procedure

PLAT042

 In the ideal case, the MoietyFormula string as reported should be identical
 to the MoietyFormula string calculated from the data in the CIF. If not, the   
 reason should be clear. Examples are cases where there is no separating space  
 between two element names or cases where populations do not add up to  
 integer numbers or when moieties are separated by '.' instead of ','.  
 Example: NO3 should be given as N O3   
 Note: Alerts _041, _042 & _045 can probably be ignored when the relevant   
 values differ by the same factor.