Vesuvianite Lager G A, Xie Q, Ross F K, Rossman G R, Armbruster T, Rotella F J, Schultz A J The Canadian Mineralogist 37 (1999) 763-768 Hydrogen-atom positions in P4/nnc vesuvianite _database_code_amcsd 0005604 15.533 15.533 11.785 90 90 90 *P4/nnc .25 .25 .25 atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) CaX1 -.25 .25 .25 .0141 .0160 .0076 .0186 0 0 0 CaX2 -.18912 .04467 .37925 .0122 .0092 .0081 .0194 .0010 -.0014 -.0004 CaX3 -.10081 -.18092 .88893 .0225 .0123 .0116 .0436 .0042 -.0077 -.0057 CaX4 -.25 -.25 .14809 .0213 .0160 .0162 .0320 0 0 0 MgY1 -.25 -.25 .03866 .67 .0147 .0044 .0044 .0353 0 0 0 FeY1 -.25 -.25 .03866 .33 .0147 .0044 .0044 .0353 0 0 0 AlY2 0 0 0 .0070 .0034 .0037 .0139 .0017 .0007 .0029 MgY3 -.11277 .1213 .12610 .25 .0087 .0054 .0048 .0160 .0002 .0000 -.0008 AlY3 -.11277 .1213 .12610 .59 .0087 .0054 .0048 .0160 .0002 .0000 -.0008 FeY3 -.11277 .1213 .12610 .14 .0087 .0054 .0048 .0160 .0002 .0000 -.0008 TiY3 -.11277 .1213 .12610 .02 .0087 .0054 .0048 .0160 .0002 .0000 -.0008 SiZ1 -.25 .25 0 .0049 .0049 .0049 .0050 0 0 0 SiZ2 -.18061 .04075 .87166 .0078 .0053 .0037 .0143 -.0001 .0007 .0010 SiZ3 -.08374 -.15045 .36392 .0087 .0073 .0039 .0149 .0011 .0029 -.0009 O1 -.22076 .17280 .08532 .0097 .0097 .0042 .0151 .0006 -.0006 .0010 O2 -.11709 .16033 .28020 .0101 .0060 .0078 .0166 -.0011 -.0030 .0001 O3 -.04733 .22270 .07472 .0093 .0066 .0037 .0177 .0004 -.0008 -.0019 O4 -.06106 .10596 .46961 .0093 .0072 .0037 .0171 .0007 -.0020 .0007 O5 -.17072 .01384 .17913 .0125 .0081 .0100 .0193 .0051 .0005 -.0006 O6 -.12029 -.27291 .05820 .0146 .0172 .0066 .0200 .0028 .0030 .0045 O7 .05582 .17305 .32111 .0132 .0045 .0142 .0210 .0024 .0019 -.0011 O8 -.06069 -.09109 .06732 .0096 .0043 .0057 .0189 .0000 .0028 .0015 O9 -.14504 -.14504 .25 .0120 .0100 .0100 .0159 -.0056 -.0014 .0014 O10 -.25 -.25 .86539 .0168 .0059 .0059 .0385 0 0 0 O11 -.00309 .06136 .13598 .82 .0106 .0064 .0072 .0181 -.0029 .0021 -.0038 F11 -.00309 .06136 .13598 .18 .0106 .0064 .0072 .0181 -.0029 .0021 -.0038 H1 .45923 .48144 .30831 .1322 .1131 .2229 .0606 .1282 -.0302 -.0632 H2 .25 .25 .28069 .0832 .0291 .0291 .1914 0 0 0