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 3.3.1.1.1

(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