Lemmleinite-Ba Armbruster T, Krivovichev S V, Weber T, Gnos E, Organova N N, Yakovenchuk V N American Mineralogist 89 (2004) 1655-1666 Origin of diffuse superstructure reflections in labuntsovite-group minerals Sample A2 at T = 22 deg C Locality: Khibiny alkaline complex, Kola peninsula, Russia _database_code_amcsd 0003653 14.2446 13.7884 7.7798 90 116.709 90 C2/m atom x y z occ Biso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) Ti1 .25 .25 .5 1.291 .0359 .0075 .0135 .0061 .0181 .0033 Ti2 0 .22749 .5 1.289 .0131 .0064 .0152 0 -.0063 0 Si1 .20812 .11020 .80356 .493 .0060 .0060 .0057 -.0001 .0016 .0005 Si2 .32038 .11124 .24992 .526 .0076 .0060 .0065 -.0008 .0033 -.0007 O1 .08239 .11665 .6755 .79 .0069 .0094 .0111 .0001 .0018 .0019 O2 .10108 .22393 .3979 .5 .87 .0066 .0170 .0095 .0002 .0038 -.0002 OH2 .10108 .22393 .3979 .5 .87 .0066 .0170 .0095 .0002 .0038 -.0002 O3 .42024 .18042 .3028 .97 .0118 .0114 .0155 -.0054 .0076 -.0051 O4 .26511 .12486 .3884 .82 .0137 .0102 .0104 .0007 .0081 -.0003 O5 .3647 0 .2705 .86 .0117 .0060 .0160 0 .0071 0 O6 .23313 .12821 .0271 .95 .0132 .0150 .0065 .0017 .0031 .0000 O7 .2464 0 .7858 .80 .0102 .0059 .0152 0 .0063 0 O8 .27392 .18286 .7384 .75 .0095 .0097 .0092 -.0014 .0041 .0015 Ba(C) .08730 0 .34257 .453 .949 .0118 .0134 .0109 0 .0051 0 Wat(C) .1094 0 .346 .493 2.7 Mn(D) 0 0 .5 .493 .92 .0104 .0063 .0122 0 -.0004 0 K(B) .42052 0 .7032 .854 2.66 .0234 .0580 .0187 0 .0086 0 Na(B) .4304 .0503 .729 .076 1.3 Na(A) .4122 .2627 .0098 .473 2.29 .0213 .0222 .046 -.0016 .0177 -.0047 Wat1 -.0249 .1128 -.0047 .5 2.55 .031 .047 .022 -.014 .016 -.006 Wat2 .4733 .1475 .0101 .5 2.34 .023 .040 .029 -.002 .013 -.002