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

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

Write Options

-g Write bonds using _geom_bond_etc fields