COL  ICSD Collection Code 79360
 DATE Recorded Oct 14, 1996
 NAME Barium aluminium oxide (0.9/10.9/17.2)
 FORM Ba0.857 Al10.914 O17.232
      = Al10.914 Ba.857 O17.232
 TITL The crystal structure of Ba-beta-alumina materials for high-
      temperature catalytic combustion
 REF  Journal of Solid State Chemistry
      JSSCB 114 (1995) 326-336
 AUT  Groppi G, Assandri˙F, Bellotto˙M, Cristiani˙C, Forzatti˙P
 CELL a=5.594 b=5.594 c=22.767 à=90.0 á=90.0 ç=120.0
      V=616.9 Z=2
 SGR  P 63/m m c    (194) - hexagonal
 CLAS 6/mmm (Hermann-Mauguin) - D6h (Schoenflies)
 PRS  hP58
 ANX  AB11X17
 PARM Atom__No OxStat  Wyck ---X--- ---Y--- ---Z---  -SOF-
      Ba     1  2.000    2d  1/3     2/3     3/4       0.771(7)
      Ba     2  2.000    4f  2/3     1/3     0.462     0.043(4)
      Al     1  3.000   12k  0.1662  0.3325  0.8956    0.894(7)
      Al     2  3.000    4f  1/3     2/3     0.0237    0.957(4)
      Al     3  3.000    4f  1/3     2/3     0.1758
      Al     4  3.000    2a  0.      0.      0.
      Al     5  3.000   12k  0.839   0.678   0.1757    0.106(7)
      O      1 -2.000   12k  0.1579  0.316   0.0494
      O      2 -2.000   12k  0.5025  0.005   0.1466
      O      3 -2.000    4f  1/3     2/3    -0.053     0.957(4)
      O      4 -2.000    4e  0.      0.      0.1451
      O      5 -2.000    2c  1/3     2/3     1/4
      O      6 -2.000    6h  0.893   0.786   1/4       0.106(7)
 WYCK k4 h f4 e d c a
 ITF  Ba  2   U=0.008(4)
 ITF  Al  1   U=0.015(1)
 ITF  Al  2   U=0.027(2)
 ITF  Al  3   U=0.024(2)
 ITF  Al  4   U=0.015(3)
 ITF  Al  5   U=0.01(1)
 ITF  O   1   U=0.013(2)
 ITF  O   2   U=0.019(2)
 ITF  O   3   U=0.012(7)
 ITF  O   4   U=0.015(4)
 ITF  O   5   U=0.09(1)
 ITF  O   6   U=.00(2)
˙
 TF   Atom   U(1,1)  U(2,2)  U(3,3)  U(1,2)  U(1,3)  U(2,3)
      Ba 1    0.0290  0.0290  0.0140  0.0140  0.0000  0.0000
 REM  XDP (X-ray diffraction from a powder)
 REM  RVP
 RVAL 0.188
 TEST At least one temperature factor is implausible or meaningless but 
      agrees with the value given in the paper. (Code 52)