回复： Re: [Wien] ask questions

[B. Yanchitsky]

hongbo wang wrote:
> The structure is
> "_cell_length_a                     5.6120
> _cell_length_b                     8.0099
> _cell_length_c                     5.4473
> _cell_angle_alpha                 87.9595
> _cell_angle_beta                  86.0102
> _cell_angle_gamma                 91.6115
> Zn    0.51367   0.54203   0.40609
> Zn    0.01648   0.03598   0.90646
> F     0.52234   0.04464   0.40838
> F    0.01428   0.54264   0.90308 "
> When I used the "Castep",I can find the spacegroup in this structure.
> Thank you for your reply!

Thank you for the data. sgroup really does not reveal any symmetry
with large TOL (0.01). Don't know what Castep thinks about this structure, but
just compare interatomic distances (using nn) from the original data, and data output
from any other program. Sorry for not much help.

Regards,
Bogdan Yanchitsky
Institute of Magnetism
Vernadsky Blvd., 36-b
03142  Kiev
UKRAINE

Tel. (+380-44) 444 34 20
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