Bilbao Crystallographic Server Pseudosymmetry search Help Output Full report High Symmetry Structure

The new coordinates are given with respect to the basis of the subgroup in relative units. To obtain their values in the conventional basis of the supergroup they have to be transformed with the matrix given in Transformation using r' = (P,p).r where r is the position in the basis of the initial group, r' is the position in the basis of the supergroup and (P,p) is the transformation matrix.

For the cases when there is a parameter/s in the additional operation its value if optimized and it is replaced in the additional operation given when the pairs of atoms are listed. The position of the new origin in this case can be obtained by comparing the general form of the additional operation that contains a parameter with the value it has been replaced with.
For example, if the transformation between the supergroup and the group is related with an origin shift (0,0,t) and the general form of the representative is x,y,-z-2t then the coset with the optimized value of the parameter x,y,-z+0.123 corresponds to an origin shift t=-0.123/2.

The coordinates of the atoms in the calculated structure are given with respect to the origin of the initial structure. To obtain their values with respect to the new origin use: r'=r+t, where t is the value of the parameter calculated as described above, and r is the atomic position given in the table with the high symmetry structure.