COL  ICSD Collection Code 49525
 DATE Recorded Dec 31, 1984; updated Jun 26, 1998
 NAME Barium aluminium oxide (.79/10.9/17.14)
 FORM Ba.79 Al10.9 O17.14
      = Al10.9 Ba.79 O17.14
 TITL The Crystal Structure of Barium Hexaaluminate Phase I (Barium beta-
      Alumina)
 REF  Journal of Solid State Chemistry
      JSSCB 52 (1984) 66-72
 AUT  Iyi N, InoueÿZ, TakekawaÿS, KimuraÿS
 CELL a=5.588 b=5.588 c=22.769 à=90.0 á=90.0 ç=120.0
      V=615.7 D=3.66 Z=2
 SGR  P 63/m m c    (194) - hexagonal
 CLAS 6/mmm (Hermann-Mauguin) - D6h (Schoenflies)
 PRS  hP58
 ANX  AB22X35
 PARM Atom__No OxStat  Wyck ---X--- ---Y--- ---Z---  -SOF-
      Ba     1  2.000    6h  0.6717  0.3434  1/4       0.2475
      Al     1  3.000   12k  0.83256 0.66512 0.10462   0.905
      Al     2  3.000    4f  1/3     2/3     0.02356
      Al     3  3.000    4f  1/3     2/3     0.17537
      Al     4  3.000    2a  0.      0.      0.
      Al     5  3.000   12k  0.8426  0.6852  0.1769    0.08
      O      1 -2.000   12k  0.158   0.316   0.04953
      O      2 -2.000   12k  0.5039  0.0078  0.14721
      O      3 -2.000    4f  2/3     1/3     0.05574
      O      4 -2.000    4e  0.      0.      0.1411
      O      5 -2.000    2c  1/3     2/3     1/4       0.19
      O      6 -2.000    6h  0.29    0.58    1/4       0.2717
      O      7 -2.000    6h  0.881   0.762   1/4       0.0917
 WYCK k4 h3 f3 e c a
 ITF  O   5   B=0.4(4)
 ITF  O   7   B=0.9(6)
ÿ
 TF   Atom   á(1,1)  á(2,2)  á(3,3)  á(1,2)  á(1,3)  á(2,3)
      Ba 1    0.1144  0.2514  0.0020  0.1257  0.0000  0.0000
      Al 1    0.0576  0.0461  0.0021  0.0231 -0.0013 -0.0026
      Al 2    0.0381  0.0381  0.0016  0.0190  0.0000  0.0000
      Al 3    0.0907  0.0907  0.0015  0.0453  0.0000  0.0000
      Al 4    0.0502  0.0502  0.0017  0.0251  0.0000  0.0000
      Al 5    0.0136  0.0110  0.0015  0.0055 -0.0001 -0.0001
      O  1    0.0822  0.0395  0.0025  0.0195  0.0004  0.0008
      O  2    0.0534  0.0670  0.0042  0.0335  0.0014 -0.0028
      O  3    0.0652  0.0652  0.0018  0.0326  0.0000  0.0000
      O  4    0.0468  0.0468  0.0021  0.0234  0.0000  0.0000
      O  6    0.2601  0.2451  0.0010  0.0122  0.0000  0.0000
 RVAL 0.023
 TEST Difference between the formula calculated from the PARM record and 
      the FORM record tolerable. (Code 21)
 TEST Deviation of the charge sum from zero tolerable. (Code 22)