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: V4 _database_code_amcsd 0005284 15.563 15.563 11.806 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 .0075 .0075 .0061 0 0 0 SiZ2 -.18110 .04051 .87127 .0063 .0080 .0069 -.0003 -.0002 .0005 SiZ3 -.08262 -.15057 .36466 .0117 .0058 .0067 .0005 .0002 .0001 CaX1 .75 .25 .25 .0158 .0086 .0065 0 0 0 CaX2 -.18893 .04375 .37951 .0075 .0104 .0077 .0007 -.0005 .0004 CaX3 -.10040 -.17965 .88627 .0117 .0104 .0174 .0022 -.0041 -.0020 CaX4 .75 .75 .14025 .0104 .0104 .0272 0 0 0 AlY1A .75 .75 .0708 .75 .0063 MgY1A .75 .75 .0708 .09 .0063 FeY1A .75 .75 .0708 .13 .0063 TiY1A .75 .75 .0708 .02 .0063 MnY1A .75 .75 .0708 .01 .0063 AlY1B .75 .75 .0392 .75 .0063 MgY1B .75 .75 .0392 .09 .0063 FeY1B .75 .75 .0392 .13 .0063 TiY1B .75 .75 .0392 .02 .0063 MnY1B .75 .75 .0392 .01 .0063 AlY2 0 0 0 .75 .0069 .0062 .0086 .0001 .0006 .0005 MgY2 0 0 0 .09 .0069 .0062 .0086 .0001 .0006 .0005 FeY2 0 0 0 .13 .0069 .0062 .0086 .0001 .0006 .0005 TiY2 0 0 0 .02 .0069 .0062 .0086 .0001 .0006 .0005 MnY2 0 0 0 .01 .0069 .0062 .0086 .0001 .0006 .0005 AlY3 -.11277 .12102 .12651 .75 .0084 .0081 .0077 .0000 .0009 -.0009 MgY3 -.11277 .12102 .12651 .09 .0084 .0081 .0077 .0000 .0009 -.0009 FeY3 -.11277 .12102 .12651 .13 .0084 .0081 .0077 .0000 .0009 -.0009 TiY3 -.11277 .12102 .12651 .02 .0084 .0081 .0077 .0000 .0009 -.0009 MnY3 -.11277 .12102 .12651 .01 .0084 .0081 .0077 .0000 .0009 -.0009 O1 -.21990 .17274 .08566 .0136 .0085 .0091 .0005 -.0002 .0003 O2 -.11682 .15984 .27887 .0090 .0105 .0101 -.0006 -.0027 .0010 O3 -.04919 .22171 .07559 .0104 .0068 .0078 .0000 -.0008 .0000 O4 -.06179 .10600 .47040 .0096 .0073 .0088 -.0006 -.0010 .0011 O5 -.16981 .01553 .17865 .0106 .0139 .0139 .0010 -.0007 .0098 O6 .88244 -.27133 .05923 .0254 .0116 .0125 .0046 .0032 .0032 O7 .05604 .17422 .32198 .0092 .0126 .0112 .0018 .0015 .0004 O8 -.06064 -.09015 .06641 .0077 .0092 .0114 .0015 .0028 .0010 O9 -.14393 -.14393 .25 .0142 .0142 .0070 .0016 -.0004 .0004 O10A .75 .75 .8507 .0152 O10B .75 .75 .8812 .0152 OH -.00418 .06230 .13570 .59 .0070 .0084 .0051 -.0020 -.0006 -.0010 F -.00418 .06230 .13570 .41 .0070 .0084 .0051 -.0020 -.0006 -.0010