(International Tables for Crystallography) Classification and use of modulated and composite structures data

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

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International Tables for Crystallography (2006). Vol. G. ch. 3.4, p. 139

Table A3.4.1.1

G. Madariaga^a ^*

^aDepartamento de Física de la Materia Condensada, Facultad de Ciencia y Tecnología, Universidad del País Vasco, Apartado 644, 48080 Bilbao, Spain
Correspondence e-mail: gotzon.madariaga@ehu.es

Table A3.4.1.1| top | pdf |
Categories in the modulated structures CIF dictionary

Numbers in parentheses refer to the section of this chapter in which each category is described in detail.

ATOM group (§3.4.3.3)	AUDIT group (§3.4.3.4)
ATOM_SITE (§3.4.3.3.1(a)) ¶	AUDIT (§3.4.3.4(a)) $[\ddag]$
ATOM_SITE_DISPLACE_FOURIER	AUDIT_LINK (§3.4.3.4(b)) $[\ddag]$
(§3.4.3.3.2(a))	CELL group (§3.4.3.1.1)
ATOM_SITE_DISPLACE_FOURIER_PARAM	CELL (§3.4.3.1.1(a)) ¶
(§3.4.3.3.2(b))	CELL_SUBSYSTEM (§3.4.3.1.1(b))
ATOM_SITE_DISPLACE_SPECIAL_FUNC	CELL_SUBSYSTEMS (§3.4.3.1.1(c))
(§3.4.3.3.3(a))	CELL_WAVE_VECTOR (§3.4.3.1.1(d))
ATOM_SITE_FOURIER_WAVE_VECTOR	CELL_WAVE_VECTORS (§3.4.3.1.1(e))
(§3.4.3.3.2(c))	DIFFRN group (§3.4.3.1.2)
ATOM_SITE_OCC_FOURIER	DIFFRN_REFLN (§3.4.3.1.2(a)) ¶
(§3.4.3.3.2(d))	DIFFRN_REFLNS (§3.4.3.1.2(b)) ¶
ATOM_SITE_OCC_FOURIER_PARAM	DIFFRN_STANDARD_REFLN
(§3.4.3.3.2(e))	(§3.4.3.1.2(c)) ¶
ATOM_SITE_OCC_SPECIAL_FUNC	EXPTL group (§3.4.3.1.3)
(§3.4.3.3.3(b))	EXPTL_CRYSTAL (§3.4.3.1.3(a)) ¶
ATOM_SITE_PHASON (§3.4.3.3.1(b))	EXPTL_CRYSTAL_FACE
ATOM_SITE_ROT_FOURIER	(§3.4.3.1.3(b)) ¶
(§3.4.3.3.2(f))	GEOM group (§3.4.3.3.4)
ATOM_SITE_ROT_FOURIER_PARAM	GEOM_ANGLE (§3.4.3.3.4(a)) ¶
(§3.4.3.3.2(g))	GEOM_BOND (§3.4.3.3.4(b)) ¶
ATOM_SITE_U_FOURIER (§3.4.3.3.2(h))	GEOM_CONTACT (§3.4.3.3.4(c)) ¶
ATOM_SITE_U_FOURIER_PARAM	GEOM_TORSION (§3.4.3.3.4(d)) ¶
(§3.4.3.3.2(i))	REFINE group (§3.4.3.2.1)
ATOM_SITES_DISPLACE_FOURIER	REFINE (§3.4.3.2.1) ¶
(§3.4.3.3.2(j))	REFLN group (§3.4.3.2.2)
ATOM_SITES_MODULATION	REFLN (§3.4.3.2.2(a)) ¶
(§3.4.3.3.2(k))	REFLNS (§3.4.3.2.2(b)) ¶
ATOM_SITES_ROT_FOURIER	SYMMETRY group (§3.4.3.3.5)
(§3.4.3.3.2(l))	SPACE_GROUP (§3.4.3.3.5(a)) ¶
	SPACE_GROUP_SYMOP
	(§3.4.3.3.5(b)) ¶

¶ Categories already defined in the core CIF dictionary but containing new items.
$[\ddag]$ A stricter definition than that given in the core CIF dictionary.