Na4Ca4Al7F33
Hemon A, Courbion G
Journal of Solid State Chemistry 84 (1990) 153-164
The NaF - CaF2 - AlF3 system: structures of beta-NaCaAlF6 and Na4Ca4Al7F33
_cod_database_code 1000418
_database_code_amcsd 0013670
10.781 10.781 10.781 90 90 90 Im3m
atom     x     y     z  occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Na1    .25     0    .5 .672  .0208  .0254  .0254      0      0      0
Ca1    .25   .25   .25       .0109  .0109  .0109  .0001  .0001  .0001
Al1      0     0     0       .0082  .0082  .0082      0      0      0
Al2  .3298     0     0       .0085  .0097  .0097      0      0      0
F1       0    .5    .5       .0108  .0376  .0376      0      0      0
F2   .1159 .1159 .3363       .0293  .0293  .0293  .0103  .0103 -.0169
F3   .0239 .0239 .1633  .25  .0224  .0224  .0113 -.0011 -.0011 -.0060