4.39. NEWCEL: Apply unit-cell change
Contact Author: H D Flack, Laboratoire de Cristallographie, University of Geneva, CH-1211 Geneve 4, Switzerland
NEWCEL transforms all data in a bdf for a change of unit cell.
4.39.1. Description
NEWCEL undertakes the transformation of data in a bdf due to a change in the
base vectors of the unit cell. The transformation is specified as
' = T where is a column vector of the unit cell
vectors a, b, c and the transformation matrix T is
given on the transf line by rows. The following quantities in
the bdf are transformed:
the cell dimensions and cell volume;
the symmetry operators and lattice type (centring);
the number of atoms of each type per cell;
the Miller indices h, k, l of the crystal faces and of the reference reflections;
the minimum and maximum Miller indices h, k, l of the measured reflections;
the fractional coordinates and anisotropic displacement parameters of the atoms;
the Miller indices h, k, l;
the crystal-based azimuthal angles, the multiplicity and the symmetry reinforcement parameter
of the intensity reflections;the Miller indices h, k, l of the reflection used to refine the cell dimensions.
The programme uses the automatic streaming technique to run STARTX and ADDATM
to ensure that the information in the bdf is made consistent. Also if h,
k, l, 
data are available on the bdf, LATCON is
automatically run to refine the transformed cell dimensions.