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 |