Closed bobleesj closed 1 month ago
plot_polyhedron fails to draw a polyhedron with files with atomic mixing.
plot_polyhedron
261241.cif mixing type: full_occupancy_atomic_mixing 250685.cif mixing type: full_occupancy_atomic_mixing
There are duplicate points during symmetry operations when there are two sites that contain the identical fractional coordinates.
Use only unique points and combine the site labels as Er1, Er2.
Er1, Er2
Fixed in https://github.com/bobleesj/cifkit/pull/9
plot_polyhedron
fails to draw a polyhedron with files with atomic mixing.Cause of problem
There are duplicate points during symmetry operations when there are two sites that contain the identical fractional coordinates.
How to fix
Use only unique points and combine the site labels as
Er1, Er2
.