American Mineralogist Crystal Structure Database

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Weddellite
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Izatulina A, Gurzhiy V, Frank-Kamenetskaya O
American Mineralogist 99 (2014) 2-7
Weddellite from renal stones: Structure refinement and dependence of
crystal chemical features on H2O content.
Note: Sample 16
Locality: oxalic renal stones of St. Petersburg citizens aged 24-65 years
_database_code_amcsd 0020086
12.3627 12.3627 7.3574 90 90 90 I4/m
atom       x      y      z occ   Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Ca1   .30084 .19934     .5     .01550 .01594 .01702  .0135 .00140   .000   .000
C1    .55350 .24224 .60549      .0180  .0177  .0221  .0143 -.0011  .0007 -.0019
O1    .64336 .24576 .68271      .0210  .0167  .0311  .0151 -.0032 -.0026  .0010
O2    .46301 .23670 .67995      .0369  .0173  .0765  .0169 -.0049  .0029 -.0068
OW1   .11453 .14716     .5      .0370  .0220  .0602  .0288 -.0058   .000   .000
OW2   .38270 .01878     .5      .0394  .0497  .0318  .0367  .0150   .000   .000
Wat3       0      0   .148 .26   .103
Wat31      0      0   .229 .32   .084
H1      .076   .160   .395       .118
H2      .385  -.006   .381       .161
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