Vesuvianite Groat L A, Hawthorne F C, Ercit T S The Canadian Mineralogist 30 (1992) 1065-1075 The role of fluorine in vesuvianite: A crystal-structure study Sample: V33 _database_code_amcsd 0005285 15.538 15.538 11.786 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) SiZ1 .75 .25 0 .0068 .0068 .0060 0 0 0 SiZ2 -.18097 .04035 .87121 .0055 .0060 .0066 .0004 -.0004 .0005 SiZ3 -.08293 -.15062 .36465 .0099 .0051 .0062 -.0003 .0001 .0001 CaX1 .75 .25 .25 .0170 .0077 .0065 0 0 0 CaX2 -.18908 .04425 .37937 .0063 .0090 .0072 .0009 -.0005 .0001 CaX3 -.10062 -.17962 .88753 .0093 .0084 .0170 .0013 -.0035 -.0020 CaX4 .75 .75 .14147 .0111 .0111 .0171 0 0 0 AlY1A .75 .75 .0747 .75 .0052 MgY1A .75 .75 .0747 .10 .0052 FeY1A .75 .75 .0747 .11 .0052 TiY1A .75 .75 .0747 .02 .0052 MnY1A .75 .75 .0747 .02 .0052 AlY1B .75 .75 .0436 .75 .0052 MgY1B .75 .75 .0436 .10 .0052 FeY1B .75 .75 .0436 .11 .0052 TiY1B .75 .75 .0436 .02 .0052 MnY1B .75 .75 .0436 .02 .0052 AlY2 0 0 0 .75 .0057 .0064 .0090 .0008 -.0001 .0007 MgY2 0 0 0 .10 .0057 .0064 .0090 .0008 -.0001 .0007 FeY2 0 0 0 .11 .0057 .0064 .0090 .0008 -.0001 .0007 TiY2 0 0 0 .02 .0057 .0064 .0090 .0008 -.0001 .0007 MnY2 0 0 0 .02 .0057 .0064 .0090 .0008 -.0001 .0007 AlY3 -.11239 .12085 .12675 .75 .0077 .0072 .0076 -.0006 .0008 -.0001 MgY3 -.11239 .12085 .12675 .10 .0077 .0072 .0076 -.0006 .0008 -.0001 FeY3 -.11239 .12085 .12675 .11 .0077 .0072 .0076 -.0006 .0008 -.0001 TiY3 -.11239 .12085 .12675 .02 .0077 .0072 .0076 -.0006 .0008 -.0001 MnY3 -.11239 .12085 .12675 .02 .0077 .0072 .0076 -.0006 .0008 -.0001 O1 -.21981 .17311 .08541 .0129 .0075 .0094 .0008 .0007 .0021 O2 -.11679 .15997 .27914 .0096 .0088 .0109 -.0018 -.0039 -.0003 O3 -.04840 .22178 .07583 .0097 .0059 .0068 .0007 .0013 .0000 O4 -.06142 .10631 .47040 .0075 .0068 .0085 .0003 .0008 .0017 O5 -.17025 .01516 .17909 .0086 .0123 .0091 .0039 .0019 -.0015 O6 .88171 -.27182 .05783 .0202 .0103 .0110 .0032 .0030 .0030 O7 .05618 .17355 .32117 .0070 .0152 .0114 .0019 .0013 .0023 O8 -.06060 -.09045 .06637 .0067 .0079 .0105 .0001 .0022 .0013 O9 -.14457 -.14457 .25 .0120 .0120 .0083 -.0038 -.0004 .0004 O10A .75 .75 .8552 .0152 O10B .75 .75 .8764 .0152 OH -.00398 .06138 .13612 .53 .0058 .0085 .0038 -.0013 -.0011 -.0004 F -.00398 .06138 .13612 .47 .0058 .0085 .0038 -.0013 -.0011 -.0004