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Crystal information

The crystal information area (the Crystal Information control) displays and edits the cell constants, symmetry, atomic positions, references, and so on of the selected crystal. You can also load any crystal by dragging and dropping a CIF file or an AMC file onto this area.

Confirm changes with Add / Replace

Whenever you make a change to a crystal, be sure to press the Add or Replace button. If you do not, the changes are not saved to the database table and are lost.

The top shows common information such as the crystal name (Name) and chemical composition (Formula), and Reset initializes all of the crystal's information. The bottom contains tabs for setting symmetry, atoms, references, and so on.

Tabs

  • Basic information — cell constants, symmetry, volume, density, and so on (the Basic Info. tab)
  • Atoms — atomic positions, occupancies, temperature factors, and scattering factors (the Atom Info. tab)
  • Bonds and polyhedra — drawing settings for bonds and coordination polyhedra (the Bonds & Polyhedra tab)
  • References — reference information (the Ref. tab)

Right-click menu

Right-clicking a blank part of the control lets you perform the following operations.

  • Import from CIF or AMC... — imports a crystal structure in CIF / AMC format.
  • Export to CIF — writes out the current crystal in CIF format.
  • Send this crystal to other software — sends the selected crystal to software such as PDIndexer or ReciPro.
  • Symmetry Information — opens a detailed window about symmetry (space-group serial number, Laue group / point group, presence rules, Wyckoff positions, geometric calculations for crystal planes and zone axes, and so on).
  • Revert cell constants — restores the cell constants to the values they had just after loading.
  • Convert to P1 Space Group / Convert to a superstructure / Change the axes/origin setting — perform conversions of the space group or lattice.