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