American Mineralogist Crystal Structure Database

18 matching records for this search.

Weddellite
Download hom/weddellite.pdf
Tazzoli V, Domeneghetti M C
Download am/vol65/AM65_327.pdf
American Mineralogist 65 (1980) 327-334
The crystal structures of whewellite and weddellite: re-examination and
comparison
_database_code_amcsd 0000777
12.371 12.371 7.357 90 90 90 I4/m
atom      x     y     z occ Biso B(1,1) B(2,2) B(3,3)  B(1,2)  B(1,3)  B(2,3)
C     .4464 .2415 .1053     1.23 .00182 .00263 .00440  .00018  .00006 -.00019
Ca    .1993 .3011     0     0.97 .00175 .00159 .00395  .00011       0       0
O1    .3564 .2458 .1829     1.46 .00184 .00367 .00477  .00041  .00048  .00020
O2    .2355 .4634 .1799     2.79 .00981 .00187 .00564 -.00035 -.00133  .00067
OW1   .1490 .1145     0     2.75 .00780 .00270 .00843 -.00059       0       0
OW2   .0192 .3841     0     2.97 .00378 .00633 .01221  .00159       0       0
Wat3      0     0  .683 .58 7.20 .01062 .01062 .03972       0       0       0
Wat30     0     0  .240 .17 7.00
H1     .166  .071  .105        5
H2     .350  .018  .115        5
Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
 
Weddellite
Download hom/weddellite.pdf
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 1
Locality: oxalic renal stones of St. Petersburg citizens aged 24-65 years
_database_code_amcsd 0020071
12.3363 12.3363 7.3448 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   .69940  .19936    .5     .01288  .0144  .0131  .0111 -.0014   .000   .000
C1    .74239 -.05333 .3945      .0157  .0210  .0141  .0121  .0008  .0020  .0003
O1    .74513 -.14369 .3173      .0192  .0308  .0144  .0124  .0034 -.0017 -.0025
O2    .73769  .03708 .3201      .0352  .0762  .0146  .0147  .0042  .0073  .0022
OW1    .6449   .3854    .5      .0326  .0472  .0214  .0292  .0004   .000   .000
OW2    .5186   .1175    .5      .0366  .0306  .0452  .0339 -.0139   .000   .000
Wat3      .5      .5   .14 .09    .09
Wat31     .5      .5  .219 .18    .08
H1      .668    .424  .403       .106
H2        .5    .113  .396        .24
Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
 
Weddellite
Download hom/weddellite.pdf
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 2
Locality: oxalic renal stones of St. Petersburg citizens aged 24-65 years
_database_code_amcsd 0020072
12.3543 12.3543 7.3547 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   .30058  .19919    .5     .01372  .0152  .0143  .0116  .0018   .000   .000
C1    .25786 -.05338 .3948      .0166  .0218  .0161  .0119 -.0014 -.0013  .0004
O1    .25476 -.14355 .3173      .0197  .0303  .0152  .0137 -.0033  .0011 -.0030
O2     .2631  .03702 .3200      .0362  .0765  .0157  .0165 -.0045 -.0072  .0027
OW1    .3539   .3852    .5      .0349  .0524  .0223  .0300 -.0029   .000   .000
OW2    .4816   .1173    .5      .0383  .0316  .0488  .0345  .0146   .000   .000
Wat3      .5      .5  .133 .11    .06
Wat31     .5      .5  .218 .29   .085
H1      .336    .421  .599        .10
H2      .501    .125  .391        .22
Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
 
Weddellite
Download hom/weddellite.pdf
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 3
Locality: oxalic renal stones of St. Petersburg citizens aged 24-65 years
_database_code_amcsd 0020073
12.3462 12.3462 7.3535 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   .30075 .19937     .5     .01424  .0149  .0162  .0117 .00152   .000   .000
C1    .55341 .24226  .6053      .0172  .0163  .0230  .0122 -.0014  .0007 -.0016
O1    .64356 .24534 .68282      .0200  .0156  .0315  .0128 -.0032 -.0027  .0012
O2    .46302 .23717  .6798      .0368  .0150  .0791  .0164 -.0041  .0023 -.0070
OW1    .1146  .1458     .5      .0351  .0218  .0535  .0300 -.0020   .000   .000
OW2    .3824  .0186     .5      .0384  .0479  .0324  .0348  .0147   .000   .000
Wat3       0      0    .15 .14    .10
Wat31      0      0   .224 .24   .092
H1      .075   .167   .594       .110
H2      .395   .010   .600        .23
Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
 
Weddellite
Download hom/weddellite.pdf
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 4
Locality: oxalic renal stones of St. Petersburg citizens aged 24-65 years
_database_code_amcsd 0020074
12.3530 12.3530 7.3594 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   .30069 .19937       0     .01599 .01651 .01755  .0139 .00147   .000   .000
C1    .55331 .24264 -.10552      .0182  .0176  .0232  .0139 -.0014 -.0003  .0012
O1    .64339 .24550 -.18258      .0220  .0172  .0330  .0156 -.0032  .0022 -.0014
O2    .46294 .23755 -.18011      .0380  .0177  .0793  .0170 -.0057 -.0034  .0077
OW1   .11452 .14548       0      .0372  .0231  .0575  .0312 -.0040   .000   .000
OW2   .38230 .01879       0      .0404  .0501  .0329  .0383  .0153   .000   .000
Wat3       0      0   -.351 .19   .097
Wat31      0      0   -.268 .20   .091
H1      .076   .154   -.106       .112
H2      .392  -.004    .119       .158
Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
 
Weddellite
Download hom/weddellite.pdf
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 5
Locality: oxalic renal stones of St. Petersburg citizens aged 24-65 years
_database_code_amcsd 0020075
12.3528 12.3528 7.3569 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   .30071  .19929     .5     .01487 .01636 .01520 .01306 .00135   .000   .000
C1    .25754 -.05330 .39455      .0174  .0230  .0160  .0133 -.0012 -.0012  .0001
O1    .25452 -.14353 .31711     .02048  .0309  .0157  .0148 -.0030  .0014 -.0023
O2    .26274  .03718 .31977      .0367  .0771  .0162  .0167 -.0052 -.0072  .0030
OW1   .35414  .38555     .5      .0353  .0549  .0207  .0301 -.0037   .000   .000
OW2   .48141  .11757     .5      .0378  .0308  .0470  .0356  .0145   .000   .000
Wat3      .5      .5   .158 .21   .090
Wat31     .5      .5   .234 .19   .071
H1      .342    .426   .396       .103
H2      .505    .111   .380       .165
Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
 
Weddellite
Download hom/weddellite.pdf
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 6
Locality: oxalic renal stones of St. Petersburg citizens aged 24-65 years
_database_code_amcsd 0020076
12.3542 12.3542 7.3604 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   .30069 .19934       0     .01606 .01679 .01794 .01344 .00150   .000   .000
C1    .55340 .24262 -.10546      .0186  .0176  .0240  .0141 -.0013 -.0005  .0017
O1    .64342 .24543 -.18270      .0219  .0172  .0333  .0152 -.0031  .0024 -.0011
O2    .46289 .23760 -.18008      .0382  .0183  .0794  .0167 -.0051 -.0032  .0076
OW1   .11447 .14546       0      .0372  .0228  .0570  .0317 -.0048   .000   .000
OW2   .38228 .01872       0      .0402  .0491  .0336  .0379  .0149   .000   .000
Wat3       0      0   -.347 .21   .102
Wat31      0      0   -.266 .18   .082
H1      .075   .154   -.105       .122
H2      .392  -.005    .119       .155
Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
 
Weddellite
Download hom/weddellite.pdf
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 7
Locality: oxalic renal stones of St. Petersburg citizens aged 24-65 years
_database_code_amcsd 0020077
12.3565 12.3565 7.3592 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   .30078 .19934       0     .01578  .0163  .0174  .0137 .00131   .000   .000
C1    .55350 .24262 -.10543      .0181  .0169  .0237  .0139 -.0009 -.0005  .0013
O1    .64335 .24568 -.18276      .0214  .0168  .0320  .0153 -.0034  .0024 -.0009
O2    .46306 .23712 -.18010      .0373  .0174  .0779  .0166 -.0047 -.0033  .0071
OW1   .11452 .14623       0      .0371  .0228  .0590  .0294 -.0052   .000   .000
OW2   .38269 .01887       0      .0395  .0489  .0321  .0375  .0149   .000   .000
Wat3       0      0   -.360 .18   .100
Wat31      0      0   -.277 .29   .089
H1      .077   .155   -.107       .108
H2      .385  -.010    .118       .151
Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
 
Weddellite
Download hom/weddellite.pdf
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 8
Locality: oxalic renal stones of St. Petersburg citizens aged 24-65 years
_database_code_amcsd 0020078
12.3443 12.3443 7.3599 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   .30065  .19921     .5     .01349  .0153  .0137  .0115  .0012   .000   .000
C1    .25761 -.05342  .3943      .0163  .0201  .0151  .0137 -.0014 -.0019  .0005
O1    .25465 -.14352 .31736      .0197  .0307  .0148  .0135 -.0029  .0014 -.0033
O2    .26291  .03685  .3203      .0365  .0782  .0156  .0157 -.0045 -.0068  .0022
OW1    .3542  .38529     .5      .0348  .0547  .0221  .0274 -.0022   .000   .000
OW2    .4811   .1173     .5      .0387  .0317  .0476  .0368  .0156   .000   .000
Wat3      .5      .5    .14 .14    .11
Wat31     .5      .5   .217 .29   .091
H1      .338    .420   .595       .086
H2      .494    .107   .407        .21
Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
 
Weddellite
Download hom/weddellite.pdf
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 9
Locality: oxalic renal stones of St. Petersburg citizens aged 24-65 years
_database_code_amcsd 0020079
12.3573 12.3573 7.3587 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   .30067  .19921     .5     .01577 .01734 .01641 .01355 .00144   .000   .000
C1    .25748 -.05343 .39468      .0182  .0236  .0172  .0137 -.0011 -.0013  .0003
O1    .25443 -.14338 .31720      .0214  .0323  .0162  .0157 -.0031  .0014 -.0027
O2    .26286  .03700 .32007      .0374  .0783  .0171  .0167 -.0047 -.0070  .0030
OW1   .35372  .38548     .5      .0372  .0594  .0222  .0301 -.0048   .000   .000
OW2   .48124  .11745     .5      .0403  .0330  .0497  .0381  .0147   .000   .000
Wat3      .5      .5   .146 .21   .100
Wat31     .5      .5   .230 .25   .084
H1      .344   .4238   .396       .105
H2      .509    .117   .384       .162
Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
 
Weddellite
Download hom/weddellite.pdf
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 10
Locality: oxalic renal stones of St. Petersburg citizens aged 24-65 years
_database_code_amcsd 0020080
12.3558 12.3558 7.3601 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   .30072 .19935       0     .01560 .01612 .01716 .01351 .00145   .000   .000
C1    .55334 .24250 -.10556      .0183  .0172  .0236  .0140 -.0013 -.0004  .0016
O1    .64344 .24545 -.18275      .0215  .0167  .0325  .0153 -.0034  .0023 -.0012
O2    .46287 .23739 -.18010      .0378  .0169  .0793  .0171 -.0051 -.0028  .0073
OW1   .11452 .14576       0      .0369  .0219  .0573  .0315 -.0037   .000   .000
OW2   .38231 .01870       0      .0395  .0492  .0322  .0370  .0147   .000   .000
Wat3       0      0   -.349 .19   .097
Wat31      0      0   -.269 .20   .085
H1      .076   .159   -.105       .106
H2      .389  -.007    .119       .164
Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
 
Weddellite
Download hom/weddellite.pdf
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 11
Locality: oxalic renal stones of St. Petersburg citizens aged 24-65 years
_database_code_amcsd 0020081
12.3576 12.3576 7.3578 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   .69934  .19918     .5     .01549 .01697 .01599 .01351 -.00141   .000   .000
C1    .74242 -.05351 .39473      .0181  .0227  .0175  .0143   .0012  .0015  .0002
O1    .74562 -.14334 .31713      .0210  .0310  .0165  .0154   .0032 -.0011 -.0025
O2    .73706  .03699 .32006      .0370  .0771  .0169  .0170   .0046  .0068  .0029
OW1   .64663  .38552     .5      .0370  .0587  .0223  .0299   .0052   .000   .000
OW2   .51882  .11730     .5      .0397  .0322  .0493  .0374  -.0147   .000   .000
Wat3      .5      .5   .151 .25   .101
Wat31     .5      .5   .233 .27   .082
H1      .658    .423   .396       .115
H2      .495    .116   .619       .170
Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
 
Weddellite
Download hom/weddellite.pdf
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 12
Locality: oxalic renal stones of St. Petersburg citizens aged 24-65 years
_database_code_amcsd 0020082
12.3567 12.3567 7.3573 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   .30066  .19917     .5     .01543 .01705 .01593 .01330 .00138   .000   .000
C1    .25768 -.05337 .39460      .0181  .0233  .0172  .0138 -.0012 -.0013  .0004
O1    .25440 -.14347 .31715      .0211  .0315  .0167  .0152 -.0033  .0014 -.0020
O2    .26314  .03704 .31979      .0372  .0779  .0171  .0166 -.0051 -.0069  .0025
OW1   .35334  .38540     .5      .0368  .0583  .0223  .0298 -.0048   .000   .000
OW2   .48137  .11747     .5      .0394  .0322  .0488  .0371  .0145   .000   .000
Wat3      .5      .5   .147 .22   .094
Wat31     .5      .5   .228 .29   .084
H1      .340    .424   .396       .109
H2      .506    .112   .381       .168
Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
 
Weddellite
Download hom/weddellite.pdf
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 13
Locality: oxalic renal stones of St. Petersburg citizens aged 24-65 years
_database_code_amcsd 0020083
12.3622 12.3622 7.3603 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   .30065  .19917     .5     .01527 .01689 .01595 .01298 .00139   .000   .000
C1    .25769 -.05337 .39469      .0179  .0239  .0166  .0131 -.0009 -.0015  .0006
O1    .25436 -.14343 .31719     .02099  .0315  .0165  .0150 -.0032  .0010 -.0025
O2    .26318  .03699 .31989      .0370  .0781  .0164  .0166 -.0047 -.0067  .0031
OW1   .35309  .38568     .5      .0366  .0589  .0217  .0292 -.0050   .000   .000
OW2   .48147  .11761     .5      .0393  .0325  .0492  .0363  .0150   .000   .000
Wat3      .5      .5   .154 .26   .095
Wat31     .5      .5   .234 .26   .081
H1      .339    .424   .394       .125
H2      .503    .105   .380       .175
Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
 
Weddellite
Download hom/weddellite.pdf
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 14
Locality: oxalic renal stones of St. Petersburg citizens aged 24-65 years
_database_code_amcsd 0020084
12.363 12.363 7.3460 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   .30064  .19912     .5     .01381  .0158  .0147  .0110  .0012   .000   .000
C1    .25781 -.05340  .3943      .0167  .0215  .0170  .0116 -.0006 -.0008 -.0001
O1    .25444 -.14367 .31724      .0200  .0318  .0157  .0124 -.0031  .0006 -.0027
O2    .26328  .03689  .3203      .0361  .0776  .0147  .0158 -.0033 -.0069  .0022
OW1    .3534   .3854     .5      .0352  .0541  .0239  .0276 -.0029   .000   .000
OW2    .4811   .1169     .5      .0387  .0325  .0504  .0333  .0134   .000   .000
Wat3      .5      .5   .131 .20    .11
Wat31     .5      .5   .221 .34   .080
H1      .332    .418   .595       .089
H2      .507    .129   .397        .14
Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
 
Weddellite
Download hom/weddellite.pdf
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 15
Locality: oxalic renal stones of St. Petersburg citizens aged 24-65 years
_database_code_amcsd 0020085
12.3620 12.3620 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   .30085 .19934       0     .01576  .0160  .0172 .01401 .00145   .000   .000
C1    .55341 .24233 -.10548      .0183  .0176  .0228  .0144 -.0011 -.0002  .0012
O1    .64339 .24571 -.18292      .0214  .0166  .0319  .0158 -.0032  .0022 -.0014
O2    .46305 .23672 -.17996      .0370  .0172  .0768  .0170 -.0047 -.0026  .0066
OW1   .11443 .14709       0      .0374  .0224  .0595  .0302 -.0046   .000   .000
OW2   .38256 .01869       0      .0404  .0498  .0326  .0387  .0151   .000   .000
Wat3       0      0   -.344 .28   .097
Wat31      0      0   -.264 .27   .082
H1      .075   .166   -.104       .127
H2      .390  -.004   -.122        .19
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Weddellite
Download hom/weddellite.pdf
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
Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
 
Weddellite
Download hom/weddellite.pdf
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 17
Locality: oxalic renal stones of St. Petersburg citizens aged 24-65 years
_database_code_amcsd 0020087
12.3783 12.3783 7.3659 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   .30101 .19933       0     .01540 .01604 .01712  .0131 .00131   .000   .000
C1    .55357 .24199 -.10522      .0179  .0172  .0223  .0143 -.0008 -.0006  .0013
O1    .64335 .24591 -.18276      .0209  .0169  .0312  .0147 -.0031  .0025 -.0009
O2    .46321 .23601 -.17976      .0372  .0171  .0787  .0159 -.0053 -.0030  .0066
OW1   .11438 .14833       0      .0373  .0218  .0628  .0273 -.0064   .000   .000
OW2   .38290 .01879       0      .0402  .0498  .0321  .0385  .0153   .000   .000
Wat3       0      0   -.355 .29   .097
Wat31      0      0   -.273 .40   .077
H1     .0789   .157   -.107       .094
H2      .379  -.006    .119       .154
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View JMOL 3-D Structure (permalink)
 
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Total number of retrieved datasets: 18
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