# How can I create a .CIF file from x-ray diffraction data in a paper, for compound not found in crystallographic database

I tried to recover a .CIF file (Crystallographic Information File) with the crystal structure for the compound discussed in a paper by Reuter et. al.[1], strontium hydroxide octahydrate - $$\ce{Sr(OH)2·8H2O}$$ - from Cambridge Crystallographic Data Centre (CCDC), but couldn't find it. The paper itself has tables with information recovered from x-ray diffraction data, as shown below.

Is there any free software or open source tool where I can just type the data from these tables to assemble a crystal structure like the ones I'm used to download from the database? How can I do it?

I posted this question in chemistry.stackexchange at first, before materials.stackexchange entered beta. As it went unanswered, I'm giving it a try here.

### References:

1. Reuter, H.; Kamaha, S.; Zerzouf, O. Hydrogen Bonds in the Crystal Structure of Strontium Hydroxide Octahydrate Sr(OH)2 · 8H2O. Zeitschrift für Naturforschung B 2007, 62 (2), 215–219. DOI: 10.1515/znb-2007-0212.

You can use the free software VESTA for creating a new structure by following steps

1. From the file menu choose New structure
2. Go to Unit cell panel and choose the space group of the structure

1. Enter the lattice parameters in the same panel
2. Change to Structure parameters panel and enter x,y,z and Ueq of each atom one by one

1. Save the structure and after verifying that the wyckoff positions displayed by the software matches with that of the publication, you can export it to cif.

The journal requires that the data is deposited in CCDC, ICSD or CRYSTMET.

This one was apparently deposited in ICDC with the depository number CSD-417100 (the number is given in the paper, I don't have access to the database).