International Tables for Crystallography (2006). Vol. G. ch. 3.1, pp. 73-91
https://doi.org/10.1107/97809553602060000733

Chapter 3.1. General considerations when defining a CIF data item

Chapter index

abbreviations within CIF data names 3.1.7.5
ATOM_SITE 3.1.5.4.2, 3.1.10.1
_atom_site_aniso_label 3.1.5.4.2, 3.1.5.4.2
_atom_site_attached_hydrogens 3.1.9
_atom_site_fract_x 3.1.10.1
_atom_site_label 3.1.5.4.2, 3.1.5.4.2
_atom_site_type_symbol 3.1.7.3
_atom_site_U_iso_or_equiv 3.1.5.4.2
_atom_site.details 3.1.6, 3.1.6
_atom_site.type_symbol 3.1.7.3
ATOM_SITES 3.1.10.1
_atom_sites_fract_tran_matrix_mn (m, n =1, … ,3) 3.1.10.1
ATOM_TYPE 3.1.10.1
_atom_type_oxidation_number 3.1.10.1
AUDIT
_audit_creation_date 3.1.7.4
AUDIT_CONFORM
_audit_conform_dict_location 3.1.8.1, 3.1.8.1, 3.1.8.1
_audit_conform_dict_name 3.1.8.1, 3.1.8.1, 3.1.8.3
_audit_conform_dict_version 3.1.8.1, 3.1.8.1, 3.1.8.1
_audit_conform.dict_name 3.1.8.1, 3.1.8.3
category 3.1.5, 3.1.5, 3.1.6.4, 3.1.10.1
attribute of data definition (DDL2) 3.1.6.5.2
definition (DDL2) 3.1.6.4
description (DDL1) 3.1.5.3
overview (DDL1) 3.1.5, 3.1.5.3
related 3.1.6.5.1
category group 3.1.6.3, 3.1.10.1
comparison across CIF dictionaries 3.1.10.1
category key 3.1.6.5
attribute of data definition (DDL2) 3.1.6.4
composite 3.1.6.4
uniqueness 3.1.6.4
CELL_SUBSYSTEM
_cell_subsystem_matrix_W_m_n (m, n = 1, … 11) 3.1.7.4
CHEMICAL_FORMULA
_chemical_formula_moiety 3.1.7.4
CITATION 3.1.7.1, 3.1.7.1, 3.1.7.1
CITATION_AUTHOR 3.1.7.1
CITATION_EDITOR 3.1.7.1
citation
bibliographic references 3.1.7.1
COMCIFS 3.1.1, 3.1.3.1, 3.1.3.2, 3.1.8.2
dictionary approval procedure 3.1.3, 3.1.3.3
compliance 3.1.8.1, 3.1.8.1
COMPUTING 3.1.10.2
conventions, alternative
units (CIF), deprecated 3.1.5.4.3
coreCIF
category grouping 3.1.10.1
embedded in mmCIF dictionary 3.1.4
DATABASE_2 3.1.7.3
_database_2.database_code 3.1.7.3
_database_2.database_id 3.1.7.3
DATABASE
_database_code_CAS 3.1.7.3
_database_code_CSD 3.1.7.3
_database_code_PDB 3.1.7.3
data block
data definition block (DDL1) 3.1.5
data definition
attribute of data definition (DDL1) 3.1.5.4.1
DDL1 3.1.5.4
granularity 3.1.7.1
guidelines 3.1.5.4, 3.1.6.5
data item
relationships 3.1.5, 3.1.6.2, 3.1.6.5, 3.1.6.5.1
data model
choice of DDL 3.1.4, 3.1.5
relational 3.1.4, 3.1.4
data name
consistency of abbreviations 3.1.7.5
construction 3.1.5, 3.1.5.3, 3.1.6, 3.1.7.3, 3.1.7.3
decomposition into category and item components (DDL2) 3.1.6, 3.1.6.5.2, 3.1.7.3
local 3.1.2, 3.1.2.1, 3.1.2.2
semantics 3.1.7.3
data type 3.1.4, 3.1.6.5.1
attribute of data definition (DDL1) 3.1.5.4.1
attribute of data definition (DDL2) 3.1.6.5.2
construction (DDL1) 3.1.7.4
extended types 3.1.7.4
data value
enumeration as attribute of data definition (DDL1) 3.1.5.4.1
DDL 3.1.1, 3.1.1.3
choice of data model 3.1.5
DDL1 3.1.1.3, 3.1.4
comparison with DDL2 3.1.4
dictionaries 3.1.10.1
dictionary organization 3.1.5
local data name 3.1.2.1
DDL1 (Dictionary Definition Language)
_category 3.1.4, 3.1.4, 3.1.5, 3.1.5, 3.1.5.3, 3.1.5.4.2
_definition 3.1.5.4.1
_dictionary_history 3.1.9.2, 3.1.9.2, 3.1.9.2
_dictionary_name 3.1.5, 3.1.8.1, 3.1.8.2, 3.1.8.3, 3.1.9.2, 3.1.9.2, 3.1.9.2
_dictionary_update 3.1.9.2, 3.1.9.2
_dictionary_version 3.1.8.1, 3.1.8.3, 3.1.9.2, 3.1.9.2
_list 3.1.9.2
_list_link_child 3.1.5.4.2, 3.1.9
_list_mandatory 3.1.4, 3.1.4, 3.1.6.4
_list_reference 3.1.4, 3.1.4, 3.1.5, 3.1.5.4.2, 3.1.6.4
_list_uniqueness 3.1.4, 3.1.6.4
_name 3.1.9.1, 3.1.9.2, 3.1.9.2, 3.1.9.2, 3.1.9.2, 3.1.9.2, 3.1.9.2, 3.1.9.2
_type 3.1.5.3
_type_construct 3.1.7.4
_units 3.1.5.4.3, 3.1.5.4.3, 3.1.5.1
_units_detail 3.1.5.4.3, 3.1.5.1
DDL2 3.1.1.3, 3.1.4
comparison with DDL1 3.1.4
description of categories 3.1.6.4
description of data items 3.1.6.5
dictionaries 3.1.10.2
local data name 3.1.2.1
DDL2 (Dictionary Definition Language)
_category_group.id 3.1.6.3
_dictionary.datablock_id 3.1.6.1
_dictionary.title 3.1.6, 3.1.6.1, 3.1.8.2
_item_dependent.dependent_name 3.1.6.5
_item_sub_category.id 3.1.6.5
_item_type_list.code 3.1.7.4
_item_units_list.code 3.1.6.6, 3.1.6.6
_item_units_list.detail 3.1.6.6
_item_units.code 3.1.6.5.2
_item.category_id 3.1.6.4
_item.mandatory_code 3.1.6.5.1
_item.name 3.1.6.5.1, 3.1.9.1
_sub_category.description 3.1.6.2
_sub_category.id 3.1.6.2
dictionary 3.1.1
administration of standard 3.1.1
authorship 3.1.1.1
certification 3.1.1.2
composite 3.1.9
design guidelines 3.1.1
identification 3.1.5, 3.1.6, 3.1.6, 3.1.6.1, 3.1.6.1, 3.1.8.1, 3.1.9.2
identification (DDL1) 3.1.5.1
importance of standard data names 3.1.1
local 3.1.1
management of multiple 3.1.8
merging protocol 3.1.9.1
organization 3.1.5, 3.1.5.3, 3.1.6
register 3.1.8.2, 3.1.8.2, 3.1.8.3, 3.1.8.1
revision history 3.1.5, 3.1.6, 3.1.6.1, 3.1.9.2
dictionary maintenance group 3.1.3.1
DIFFRN 3.1.5.4.1
DIFFRN_REFLN
_diffrn_refln_index_h 3.1.6.5, 3.1.7.4
_diffrn_refln_index_k 3.1.6.5, 3.1.7.4
_diffrn_refln_index_l 3.1.6.5, 3.1.7.4
_diffrn_refln.index_h 3.1.6.5
_diffrn_refln.index_k 3.1.6.5
_diffrn_refln.index_l 3.1.6.5
ENTITY 3.1.10.2
EXPTL 3.1.5, 3.1.5.3, 3.1.10.1
EXPTL_CRYSTAL 3.1.5
_exptl_crystal_colour 3.1.5, 3.1.10.1
_exptl_crystal_density_meas 3.1.5
EXPTL_CRYSTAL_FACE 3.1.5
_exptl_crystal_face_perp_dist 3.1.5
extensibility 3.1.7
ftp 3.1.8.2
GEOM_BOND 3.1.4, 3.1.5.4.2, 3.1.6.4, 3.1.6.4
_geom_bond_atom_site_label_1 3.1.4, 3.1.5.4.2
_geom_bond_atom_site_label_2 3.1.5.4.2
_geom_bond_distance 3.1.4, 3.1.4
_geom_bond_site_symmetry_1 3.1.7.4
granularity of data definitions 3.1.7.1
imgCIF
category grouping 3.1.10.1
interoperability 3.1.1.3
irreducible set of data items 3.1.5.2, 3.1.6, 3.1.6.2, 3.1.6.5
IUCr 3.1.1
JOURNAL 3.1.7.3, 3.1.7.3
_journal_coeditor_phone 3.1.7.3
_journal_techeditor_phone 3.1.7.3
list
attribute of data definition (DDL1) 3.1.5.4.2
dependencies 3.1.5.4.2, 3.1.6.4
key 3.1.6.4
mandatory item 3.1.5.4.2, 3.1.6.5.1
looped list 3.1.5.4.2
mmCIF
category grouping 3.1.10.1
msCIF
category grouping 3.1.10.1
name space 3.1.2.3
parsing rules 3.1.6.4, 3.1.6.5.2, 3.1.7.4, 3.1.7.4, 3.1.7.4
PD_DATA 3.1.5, 3.1.5.3
pdCIF
category grouping 3.1.10.1
protocols
dictionary merging 3.1.9.1
dictionary retrieval 3.1.8.3
PUBL
_publ_section_references 3.1.7.1, 3.1.7.1
redundancy 3.1.6.1
REFLN
_refln_index_h 3.1.5.2
_refln_index_k 3.1.5.2
_refln_index_l 3.1.5.2
register
CIF dictionaries 3.1.8.2, 3.1.8.2, 3.1.8.3, 3.1.8.1
reserved prefixes 3.1.2.2
reserved prefix (CIF data names) 3.1.2.1, 3.1.2.2, 3.1.8.2
rhoCIF
category grouping 3.1.10.1
save frame
data definition block (DDL2) 3.1.6, 3.1.6, 3.1.6.5, 3.1.6.5.1
scope 3.1.6
SOFTWARE 3.1.10.2
standard uncertainty
separate data names (mmCIF) 3.1.7.4
STRUCT 3.1.10.2
STRUCT_SITE 3.1.6.5.1, 3.1.6.5.1
_struct_site.id 3.1.6.5.1
STRUCT_SITE_GEN 3.1.6.5.1
_struct_site_gen.id 3.1.6.5.1
_struct_site_gen.site_id 3.1.6.5.1
subcategory 3.1.6, 3.1.6.2
symCIF
category grouping 3.1.10.1
SYMMETRY_EQUIV
_symmetry_equiv_pos_as_xyz 3.1.7.4
unit
attribute of data definition (DDL1) 3.1.5.4.3
attribute of data definition (DDL2) 3.1.6.6
units 3.1.6.5.2, 3.1.6.6
alternative (deprecated) 3.1.5.4.3, 3.1.8.3
conversion table (DDL2) 3.1.6.5.2
validation 3.1.2, 3.1.8.1, 3.1.8.3, 3.1.9, 3.1.9.1
web sites
IUCr CIF dictionaries: ftp://ftp.iucr.org/pub/cifdics 3.1.8.2
IUCr CIF information: http://www.iucr.org/iucr-top/cif 3.1.2.2, 3.1.3
XML 3.1.1