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International
Tables for Crystallography Volume G Definition and exchange of crystallographic data Edited by J. R. Hester and B. McMahon © International Union of Crystallography 2026 |
International Tables for Crystallography (2026). Vol. G. Early view chapter
https://doi.org/10.1107/97809553602060001011 Chapter 4.2 Core dictionary (coreCIF) |
Core dictionary version 3.3.0
_atom_sites_Cartn_transform.mat_12
Name:_atom_sites_Cartn_transform.mat_12
Aliases:
_atom_sites_Cartn_tran_matrix_12
_atom_sites.Cartn_transf_matrix[1][2]
Definition:
Matrix used to transform fractional coordinates in the ATOM_SITE category
to Cartesian coordinates. The axial alignments of this transformation are
described in _atom_sites_Cartn_transform.axes. The 3x1 translation is
defined in _atom_sites_Cartn_transform.vector.
x' |11 12 13| x | 1 |
( y' )Cartesian = mat|21 22 23| * ( y )fractional + vec| 2 |
z' |31 32 33| z | 3 |
The default transformation matrix uses Rollett's axial assignments with
cell vectors a,b,c aligned with orthogonal axes X,Y,Z so that c||Z and
b in plane YZ.
Ref: Rollett, J. S. (1965). Computing Methods in Crystallography, p. 22.
Oxford: Pergamon Press.
Type: Real
Units: angstroms
Definition method:
_enumeration.default = 0.
Category:
atom_sites_Cartn_transform
