Hi Robert,
Thanks for the reply. I understand cif doesn't contain atomno information.
I got atomno from atomInfo and bondInfo and was trying to rebuild the
crystal. That's why I wonder how jmol index the atoms.
Happy New Year.
Jing
On Thu, Jan 1, 2015 at 8:56 PM, Robert Hanson <hans...@stolaf.edu> wrote:
> Jing,
>
> ATOMNO is not particularly relevant for CIF files. For sure the atom
> numbers will be sequential based on the CIF file atom record order, and,
> after that, symmetry will be processed in order of appearance in the
> symmetry operator in the CIF file. But if there are atoms at special
> positions, then those of course will not be duplicated by redundant
> symmetry operators, and if the PACKED keyword is used, then there can be
> quite a bit of duplication that is removed along the way. Rather, I suggest
> using SYMOP=n where n is 1,2,3,... etc.
>
> Bob Hanson
>
> On Mon, Dec 29, 2014 at 1:32 PM, Jing Xie <sandie.b...@gmail.com> wrote:
>
>> Dear Angel,
>>
>> Thanks for the reply. I understand atomNo and atomIndex and would like to
>> know how jmol index the periodic crystal. For example, there would be 27
>> atoms if "load 1000041.cif {1,1,1}". It is easy to understand the indexing
>> of atomno 1 and atomno 2. I was wondering how jmol determine which atoms
>> should be atomno=3? Which atom goes to the next? Is there an algorithm
>> about this indexing rule and the rule regarding to periodic crystal?
>>
>> Jing
>>
>>
>
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