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

International Tables for Crystallography (2006). Vol. G, ch. 3.4, p. 139
doi: 10.1107/97809553602060000736

Appendix A3.4.1. Category structure of the msCIF dictionary

G. Madariagaa*

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[link] shows all categories that are represented in the msCIF dictionary.

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








































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