Tables for
Volume G
Definition and exchange of crystallographic data
Edited by S. R. Hall and B. McMahon

International Tables for Crystallography (2006). Vol. G, ch. 3.1, p. 86


B. McMahona*

aInternational Union of Crystallography, 5 Abbey Square, Chester CH1 2HU, England
Correspondence e-mail:

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Abbreviations in CIF data names

Terms for which abbreviations are defined are sometimes found unabbreviated.

abbrev abbreviation eqn equation oper operation
abs absolute (configuration, not structure) esd standard uncertainty (estimated standard deviation) (see su) org organism
absorpt absorption orient orientation
alt alternative expt experiment origx orthogonal coordinate matrix (PDB files)
amp amplitude exptl experimental os operating system
AN accession number fom figure of merit param parameter
anal analyser fract fractional pd powder diffraction
aniso anisotropic Fsqd F squared PDB Protein Data Bank
anisotrop anisotropic gen generation PDF Powder Diffraction File
anom anomalous gen generator perp perpendicular
ASTM American Society for Testing and Materials gen genetic phos phosphate
asym asymmetric geom geometric pk peak
atten attenuation H-M Hermann–Mauguin polarisn polarization
au arbitrary units ha heavy atom poly polymer
auth author hbond hydrogen bond pos position
av average hist history prep preparation
ax axial horiz horizontal proc processed
B B form of atomic displacement parameter (a.d.p.) I intensity prof profile
ICSD Inorganic Crystal Structure Database prot protein
backgd background id identifier ptnr partner
beg begin illum illumination publ publication
bg background imag imaginary R agreement index
biol biology inc increment rad radius
bkg background incl include recd received
bond bonding info information recip reciprocal
Bsol B form of a.d.p. for solvent instr instrument ref reference
calc calculated Int international refine refinement
calib calibration (pd) ISBN International Standard Book Number refln reflection
cartn Cartesian iso isotropic reflns reflections
CAS Chemical Abstracts Service iso isomorphous res resolution
char characterization (pd) ISSN International Standard Serial Number restr restraints
chem chemical IUCr International Union of Crystallography rev revision
chir chirality IUPAC International Union of Pure and Applied Chemistry Rmerge agreement index of merging
clust cluster rms root mean square
coef coefficient len length rot rotation
com common lim limit S goodness of fit
comp component loc lack of closure samp sample
conc concentration ls least squares scat scattering factor
conf conformation max maximum seq sequence
config configuration MDF Metals Data File sigI σ(I)
conform conformant meanI mean intensity sigmaI σ(I)
conn connectivity meas measured sint [\sin\theta]
cons constant mid middle (between max and min) sint/lambda [\sin(\theta)/\lambda]
CSD Cambridge Structural Database min minimum sol solvent
db database mod modification spec specimen
defn definition mods modifications src source
detc detector mon monomer std standard
der derivative monochr monochromator (pd) stol [\sin(\theta)/\lambda]
dev standard deviation mono monochromator (pd) struct structure
dict dictionary nat natural su standard uncertainty
dif difference NBS National Bureau of Standards (now National Institute of Standards and Technology) suppl supplementary
diff difference sys systematic
diffr diffractometer tbar mean path length
diffrn diffraction NCA number of connected atoms temp temperature
displace displacement ncs noncrystallographic symmetry tor torsion angle
dist distance netI net intensity tran transformation
divg divergence NH number of connected hydrogen atoms transf transformation
dom domain nha non-hydrogen atoms transform transformation
dtime deadtime norm normal tvect translation vector (PDB files)
ens ensemble nst nonstandard vert vertical
eq equatorial nucl nucleic acid wR weighted agreement index
equat equatorial num number wt weight
equiv equivalent obs observed    
Terms with multiple definitions.