Too many atoms in NaX CIF file for VESTA

[John]

Hello,

When I download the CIF file for dehydrated NaX, it has the empirical formula Al3 Na2.92  Si3 O12 and should have a total of 669 to 670 atoms. However, when I upload the file to VESTA and convert it to an XYZ, there is a total of 958 atoms, with 96 Si 96 Al 256 Na, and 510 O. I attached the CIF file I'm using below. I have also tried the CIF files for NaX from other sources like the international zeolite database and the AMCSD and every time I get the same incorrect composition of 96 Si 96 Al 256 Na 510 O.

Thank you for your response.

[Rumana Hasan]

Hello John,

To export data in .xyz format in VESTA:

1. Open the CIF/VASP file in VESTA and remove all the atoms outside the simulation box. 

2. Also, remove any repeated atoms. 

3. Export data in .xyz format. 

4. Double check the following:

                  1. Open the .xyz file in VESTA. Total atom number of each chemical element must be match with the original CIF or VASP file. 

                  2. The total number of atoms must be same in both the .xyz and CIF/VASP files.

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Rumana