International Tables for Crystallography (2026). Vol. G. Early view chapter
https://doi.org/10.1107/97809553602060001029

Chapter 5.6. End-user applications

Contents

  • 5.6. End-user applications  (pp. 1-8) | html | pdf | chapter contents |
    Simon P. Westrip, Ian J. Bruno, Andrew J. Peel, Seth B. Wiggin, Daniel Kratzert and Robert M. Hanson
    • 5.6.1. Introduction  (p. 1) | html | pdf |
    • 5.6.2. publCIF  (pp. 1-2) | html | pdf |
      • 5.6.2.1. Editing functionality  (p. 1) | html | pdf |
      • 5.6.2.2. Data integrity  (p. 1) | html | pdf |
      • 5.6.2.3. Use as a general-purpose tool  (p. 1) | html | pdf |
      • 5.6.2.4. Implementation, development and availability  (pp. 1-2) | html | pdf |
    • 5.6.3. enCIFer and Mercury  (pp. 2-4) | html | pdf |
      • 5.6.3.1. Structure visualization  (pp. 2-3) | html | pdf |
      • 5.6.3.2. Editing, interpretation and chemical model building  (p. 3) | html | pdf |
      • 5.6.3.3. Implementation and availability  (pp. 3-4) | html | pdf |
    • 5.6.4. FinalCIF  (pp. 4-5) | html | pdf |
      • 5.6.4.1. Editing of data  (p. 4) | html | pdf |
      • 5.6.4.2. Using templates  (p. 5) | html | pdf |
      • 5.6.4.3. Saving data  (p. 5) | html | pdf |
      • 5.6.4.4. Validation  (p. 5) | html | pdf |
      • 5.6.4.5. Data import  (p. 5) | html | pdf |
      • 5.6.4.6. CIF deposition  (p. 5) | html | pdf |
      • 5.6.4.7. Implementation  (p. 5) | html | pdf |
    • 5.6.5. Jmol and JSmol  (pp. 5-8) | html | pdf |
      • 5.6.5.1. Loading CIF data  (p. 6) | html | pdf |
      • 5.6.5.2. Working with structured CIF data and metadata  (p. 6) | html | pdf |
      • 5.6.5.3. Working with CIF-based symmetry information  (pp. 6-7) | html | pdf |
      • 5.6.5.4. Modifying CIF data  (p. 7) | html | pdf |
      • 5.6.5.5. Exporting CIF data  (pp. 7-8) | html | pdf |
      • 5.6.5.6. Downloading and installing Jmol and JSmol  (p. 8) | html | pdf |
      • 5.6.5.7. Concluding remarks  (p. 8) | html | pdf |
    • References | html | pdf |
    • Figures
      • Fig. 5.6.2.1. General view of the synchronized publCIF plain-ASCII (`raw' CIF, on the left) and formatted (`preprint', right) editing windows, along with a context-sensitive mouse menu  (p. 2) | html | pdf |
      • Fig. 5.6.3.1. Screenshot from enCIFer  (p. 3) | html | pdf |
      • Fig. 5.6.3.2. Screenshot of the enCIFer 3D structure visualizer showing the rendering of the structure, including packing of the unit cell and ADPs  (p. 3) | html | pdf |
      • Fig. 5.6.3.3. Screenshot from Mercury, showing bond information, including items such as bond type and cyclicity that have been calculated based on the imported CIF data  (p. 3) | html | pdf |
      • Fig. 5.6.3.4. The morphology of CSD entry UREAXX73, calculated using the particle informatics tool VisualHabit Morphology in Mercury  (p. 4) | html | pdf |
      • Fig. 5.6.4.1. Main window of FinalCIF  (p. 4) | html | pdf |
      • Fig. 5.6.4.2. checkCIF results  (p. 5) | html | pdf |
      • Fig. 5.6.5.1. A structure loaded using LOAD =aflowlib/62.77 PACKED  (p. 7) | html | pdf |
      • Fig. 5.6.5.2. (a) A structure loaded using LOAD =aflowlib/10.2 PACKED; DRAW SPACEGROUP ALL illustrating the mirror planes, 2-fold axes, and inversion centres of the space group [P 2/m]  (p. 7) | html | pdf |
      • Fig. 5.6.5.3. (a) A visualization of the symmetry operations of the layer group 22 ([c222]), indicating perpendicular 2 axes (short thin arrows, red in Jmol), a centring translation (diagonal arrow, yellow in Jmol), and intersecting [\overline{2}] axes (longer, fatter arrows, grey in Jmol)  (p. 7) | html | pdf |