Structure Relations

Help

Structure Relations

Structure Relations

The transformation matrix connecting the group-subgroup related structure descriptions is calculated by first finding a compatible affine normalizer with respect to the lattice parameters and possible transformation matrixes for the given group-subgroup fetched from the database.

Once the lattice-compatible transformation is derived, the Euclidean normalizers of the subgroup are applied to find the most suitable transformation, this time also taking into account the atomic positions.

High symmetry structure description
Enter the formula units in the high symmetry structure description (Leave blank for auto-detection via the volume information)
Structural Data [CIF format]
BCS Format		# Space Group ITA number 166 # Lattice parameters (lengths in angstroems and angles in degrees) 5.56 5.56 20.39 90 90 120 # Number of independent atoms in the asymmetric unit 5 # [atom type] [number] [WP] [x] [y] [z] Pb 1 3a 0 0 0 Pb 2 6c 0 0 0.2126 P 1 6c 0 0 0.4021 O 1 6c 0 0 0.329 O 2 18h 0.181 -0.181 0.096

Low symmetry structure description:
Enter the formula units in the low symmetry structure description (Leave blank for auto-detection via the volume information)
Structure Data [CIF format]
BCS Format		# Space Group ITA number 15 # Lattice parameters (lengths in angstroems and angles in degrees) 13.80 5.691 9.42 90 102.3 90 # Number of independent atoms in the asymmetric unit 7 # [atom type] [number] [WP] [x] [y] [z] O 1 8f 0.643 0.030 0.392 O 2 8f 0.634 0.464 0.374 O 3 8f 0.642 0.280 0.612 O 4 8f 0.491 0.222 0.420 P 1 8f 0.599 0.241 0.447 Pb 1 4e 0 0.291 0.25 Pb 2 8f 0.317 0.309 0.352

Calculation parameters:
Enter the allowed tolerance (a b c α β γ):
Enter the tolerance for the maximum difference in the position of matching atoms Å
One or both of the structures are given in a non-standard setting? No \| Yes

Calculation method:
The group-subgroup transformation matrices are automatically fetched from the database.
User defined group-subgroup transformation matrix :

[ Bilbao Crystallographic Server Main Menu ]

Bilbao Crystallographic Server
http://www.cryst.ehu.es

For comments, please mail to
administrador.bcs@ehu.es