Structure Relations

Help

Structure Relations

Compare Structures

The transformation matrix connecting the group-subgroup related structures 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
Enter the formula units in the high symmetry structure (Leave blank for auto-detection via the volume information)
Structure Data [CIF format]
BCS Format		# Space Group ITA number 166 # Lattice parameters 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:
Enter the formula units in the low symmetry structure (Leave blank for auto-detection via the volume information)
Structure Data [CIF format]
BCS Format		# Space Group ITA number 15 # Lattice parameters 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 maximum distance allowed between the paired 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