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: V27 _database_code_amcsd 0005283 15.558 15.558 11.805 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 .0063 .0063 .0058 0 0 0 SiZ2 -.18083 .04030 .87134 .0056 .0066 .0065 -.0001 -.0002 .0007 SiZ3 -.08302 -.15077 .36466 .0114 .0051 .0060 .0001 .0001 -.0002 CaX1 .75 .25 .25 .99 .0143 .0103 .0081 0 0 0 NaX1 .75 .25 .25 .01 .0143 .0103 .0081 0 0 0 CaX2 -.18912 .04380 .37967 .99 .0070 .0099 .0077 .0010 -.0007 .0003 NaX2 -.18912 .04380 .37967 .01 .0070 .0099 .0077 .0010 -.0007 .0003 CaX3 -.10004 -.17951 .88558 .99 .0113 .0099 .0184 .0026 -.0049 -.0026 NaX3 -.10004 -.17951 .88558 .01 .0113 .0099 .0184 .0026 -.0049 -.0026 CaX4 .75 .75 .13981 .99 .0069 .0069 .0256 0 0 0 NaX4 .75 .75 .13981 .01 .0069 .0069 .0256 0 0 0 AlY1A .75 .75 .0659 .73 .0066 MgY1A .75 .75 .0659 .10 .0066 TiY1A .75 .75 .0659 .08 .0066 FeY1A .75 .75 .0659 .09 .0066 AlY1B .75 .75 .0333 .73 .0066 MgY1B .75 .75 .0333 .10 .0066 TiY1B .75 .75 .0333 .08 .0066 FeY1B .75 .75 .0333 .09 .0066 AlY2 0 0 0 .73 .0061 .0058 .0075 .0006 .0002 .0003 MgY2 0 0 0 .10 .0061 .0058 .0075 .0006 .0002 .0003 TiY2 0 0 0 .08 .0061 .0058 .0075 .0006 .0002 .0003 FeY2 0 0 0 .09 .0061 .0058 .0075 .0006 .0002 .0003 AlY3 -.11165 .12058 .12695 .73 .0084 .0071 .0069 -.0007 .0013 -.0004 MgY3 -.11165 .12058 .12695 .10 .0084 .0071 .0069 -.0007 .0013 -.0004 TiY3 -.11165 .12058 .12695 .08 .0084 .0071 .0069 -.0007 .0013 -.0004 FeY3 -.11165 .12058 .12695 .09 .0084 .0071 .0069 -.0007 .0013 -.0004 O1 -.21997 .17262 .08522 .0121 .0070 .0072 .0008 .0001 .0004 O2 -.11677 .15967 .27911 .0085 .0086 .0097 -.0011 -.0022 .0000 O3 -.04923 .22180 .07596 .0087 .0070 .0076 -.0005 -.0003 -.0005 O4 -.06178 .10619 .47002 .0087 .0072 .0080 .0007 -.0009 .0009 O5 -.17033 .01483 .17876 .0101 .0142 .0081 .0047 .0014 -.0009 O6 .88181 -.27135 .05954 .0275 .0089 .0100 .0040 .0026 .0027 O7 .05602 .17430 .32218 .0083 .0109 .0112 .0017 .0006 -.0007 O8 -.06078 -.09047 .06683 .0071 .0075 .0105 .0007 .0027 .0014 O9 -.14426 -.14426 .25 .0139 .0139 .0070 -.0024 -.0006 .0006 O10A .75 .75 .8380 .0127 O10B .75 .75 .8824 .0127 OH -.00465 .06220 .13571 .70 .0056 .0090 .0057 -.0007 -.0002 -.0011 F -.00465 .06220 .13571 .28 .0056 .0090 .0057 -.0007 -.0002 -.0011 Cl -.00465 .06220 .13571 .02 .0056 .0090 .0057 -.0007 -.0002 -.0011