Import IZA (International Zeolite Association) File [File menu]
See the Import File dialog for general aspects of importing atomic-structure data files.
The IZA has an extensive database of natural and synthetic zeolites available on the WWWeb, but does not seem to have an option for export of the data - it will be necessary to cut-and-paste the information into a text file.
Go to the Web page for the Database:
http://www.iza-structure.org/databases/
and select "Collection of Simulated XRD Powder Patterns for Zeolites". This should show a matrix of structure types by three-letter code - select one of these. You can also access structures in other ways, but you need to end up on a page showing options for X-ray powder diffraction together with the structure data. There should be lines for "Material name" ..."Composition:" ... "Crystal Data:" and others, with the fractional coordinates for the atoms in a table.
Mark the top right part of the page with your mouse, starting with the three-letter code centered at the top, and going below the atomic-coordinates table. Do not include the "Reset" and "Submit" buttons and material below this line. Do not include the column of options on the left of the page. Copy the marked information into the clipboard in the standard way.
Now, in a word processor, open a new text (ascii) file. Paste the clipboard contents into the file. Save the file, giving it a ".iza" extension if possible. Here is a sample (or look in the ZEOLITES subfolder for sample .iza files):
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LAU
Material name: Laumontite
Composition: |Ca4(H2O)18| [Si16Al8O48]
Refined composition: |Ca4(H2O)18| [Si16Al8O48]
Crystal data: Space group: C12/m1 (# 12)
a = 14.8538 Å b = 13.1695 Å c = 7.5421 Å
alpha = 90° beta = 110.323° gamma = 90°
X-ray Rietveld refinement, Rwp=0.115, Rp=0.090, RF2=0.046
Comment: unique axis b, cell choice 1
Reference: Artioli, G. and Ståhl, K.
Zeolites, 17, 249-255, (1993)
Atomic coordinates Atom name Form factor x y z PP B(iso)
CA Ca 0.2601 0.5 0.737 1.0 3.4
SI1 Si 0.2368 0.3838 0.156 1.0 1.89
SI2 Si 0.0763 0.3834 0.325 1.0 2.13
AL1 Al 0.1315 0.3080 0.737 1.0 2.61
O1 O 0.260 0.5 0.219 1.0 0.79
O2 O 0.2084 0.3744 0.919 1.0 1.66
O3 O 0.1384 0.3838 0.552 1.0 0.55
O4 O 0.146 0.3454 0.203 1.0 2.92
O5 O 0.3205 0.3185 0.248 1.0 0.79
O6 O 0.043 0.5 0.267 1.0 0.71
O7 O 0.013 0.3083 0.743 1.0 2.53
H2O1 O2-(H2O) 0.029 0.171 0.0 0.5 2.45
H2O2 O2-(H2O) 0.401 0.5 0.026 1.0 5.92
H2O5 O2-(H2O) 0.5 0.467 0.5 0.5 3.16
H2O8 O2-(H2O) 0.1426 0.129 0.332 1.0 4.03
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