J. Cheminf. 2011, 3, 33

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CSD CSSR format (cssr)

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Free Form Fractional format (fract)

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Crystallographic Information File (cif)

The CIF file format is the standard interchange format for small-molecule crystal structures

Fractional coordinates are converted to cartesian ones using the following convention:

  • The x axis is parallel to a
  • The y axis is in the (a,b) plane
  • The z axis is along c*
Ref: Int. Tables for Crystallography (2006), vol. B, sec
(the matrix used is the 2nd form listed)

Read Options

v Verbose CIF conversion
s Output single bonds only
b Disable bonding entirely
B Use bonds listed in CIF file from _geom_bond_etc records (overrides option b)