American Mineralogist Crystal Structure Database

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Diegogattaite
 
Welch M D, Rumsey M S
 
Journal of Solid State Chemistry 203 (2013) 260-265
A new naturally-occurring nanoporous copper sheet-silicate
with 6482 cages related to synthetic "CuSH" phases
Locality: Wessels Mine, Kalahari manganese fields, Cape Province, South Africa
_database_code_amcsd 0019943
12.2439 15.7514 10.6008 90 125.623 90 C2/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)
Na1   .4785      0  .0157  .5  .0296   .030  .0122   .020      0 -.0004      0
Na2   .0760      0  .3913      .0172  .0251  .0113  .0161      0  .0125      0
Na3       0      0      0      .0258  .0230  .0113   .056      0   .030      0
Ca        0 .24495     .5     .00714  .0064  .0072  .0087      0  .0048      0
Cu   .22594 .15565 .42720     .00779  .0063  .0107  .0070 .00177 .00420 .00166
Si1  .06829 .15426 .86618     .00588  .0057  .0066  .0061  .0007  .0038  .0005
Si2  .21673 .10091 .71907     .00572  .0055  .0059  .0070  .0001  .0043  .0004
Si3  .29765 .09673 .20329     .00580  .0056  .0059  .0061  .0002  .0035  .0002
Si4  .47078 .17027 .78494     .00602  .0055  .0063  .0068 -.0004  .0039  .0002
O1    .3217 .16386  .3292      .0093  .0104  .0094  .0102  .0034  .0071  .0041
O2    .3786 .11848 .82622      .0082  .0055  .0105  .0086 -.0005  .0042  .0017
O3    .1475 .15607  .7840      .0099  .0125  .0097  .0131  .0007  .0106 -.0004
O4    .4461 .24797  .0972      .0099  .0126  .0079  .0087  .0031  .0060  .0004
O5    .0702 .10518  .2413      .0092  .0068  .0107  .0084 -.0004  .0034  .0006
O6    .4210 .09833  .1838      .0112  .0106  .0103  .0165  .0023  .0101  .0021
O7    .1460 .12643  .5424      .0092  .0079  .0125  .0079 -.0008  .0050 -.0011
O8    .3849 .20691  .6119      .0088  .0083  .0104  .0072  .0015  .0042 -.0010
O9    .1594 .10447  .0303      .0099  .0086  .0098  .0074  .0006  .0024  .0025
O10   .2977      0  .2600      .0079  .0110  .0058  .0081      0  .0062      0
O11   .1960      0 -.2599      .0113  .0124  .0064  .0179      0  .0104      0
O12   .3348      0  .5385      .0220   .023   .026   .020      0  .0144      0
H1     .420      0   .637        .05
H2     .320      0   .443        .05
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