Braithwaiteite
Hawthorne F C, Cooper M A, Paar W H
Journal of Coordination Chemistry 61 (2008) 15-29
The crystal structure of braithwaiteite
Locality: Black Vein, Laurani, Bolivia
_database_code_amcsd 0013021
7.0308 9.8823 10.6754 106.973 104.274 93.839 P-1
atom      x      y      z occ   Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
As1  .33679 .29089 .14914     .01027 .01158 .00838 .01128 .00194 .00300 .00382
As2  .85183 .64761 .27315     .01285 .01238 .01489 .01110 .00178 .00301 .00417
As3  .29261 .80421 .14848     .00982 .01070 .00859 .01085 .00183 .00261 .00436
SbM1     .5      0      0 .57 .01032  .0101  .0092  .0131 .00217 .00425 .00460
TiM1     .5      0      0 .43 .01032  .0101  .0092  .0131 .00217 .00425 .00460
SbM2      0      0      0 .39 .01008  .0092  .0096  .0122 .00181 .00258  .0048
TiM2      0      0      0 .61 .01008  .0092  .0096  .0122 .00181 .00258  .0048
Cu1       0     .5      0      .0126  .0132  .0127  .0107 -.0008  .0032  .0027
Cu2       0     .5     .5      .0208  .0257  .0233  .0156  .0095  .0041  .0096
Cu3      .5     .5      0      .0134  .0136  .0150  .0108 -.0012  .0024  .0045
Cu4  .41498 .60770 .31466     .01492  .0233  .0103  .0141 .00451 .00782 .00565
Na       .5      0     .5      .0327  .0482  .0207  .0227  .0007  .0040  .0034
O1    .1251  .1897  .1387      .0147  .0133  .0111  .0190 -.0007  .0057  .0032
O2    .4046  .4122  .3070      .0156  .0252  .0093  .0104  .0031  .0031  .0018
O3    .2950  .3691  .0270      .0153  .0171  .0170  .0127  .0010  .0011  .0086
O4    .5186  .1875  .1432      .0153  .0139  .0128  .0172  .0062  .0021  .0027
O5    .8864  .8279  .2975      .0229  .0303  .0145  .0278  .0031  .0148  .0069
O6    .6063  .5847  .1952      .0159  .0121  .0226  .0116 -.0006  .0035  .0041
O7    .8854  .6426  .4322      .0202  .0282  .0240  .0112  .0108  .0052  .0085
O8    .0109  .5682  .1936      .0172  .0155  .0202  .0141  .0034  .0035  .0033
O9    .3670  .7935  .3067      .0134  .0193  .0113  .0108  .0047  .0031  .0055
O10   .4887  .9014  .1343      .0144  .0112  .0172  .0170 -.0013  .0023  .0109
O11   .2288  .6453  .0263      .0149  .0181  .0107  .0159  .0001  .0073  .0026
O12   .1026  .9033  .1408      .0140  .0140  .0165  .0159  .0075  .0056  .0093
O13   .7789  .0201  .0668      .0146  .0092  .0175  .0160  .0015  .0017  .0051
OW1  -.0908  .3502  .3133      .0248  .0250  .0291  .0187  .0040  .0059  .0055
OW2   .3400  .6427  .4888      .0201  .0283  .0191  .0152  .0088  .0064  .0075
OW3   .2501  .1224  .4147      .0484   .070   .044  .0237   .028  .0044  .0033
OW4   .7341  .0903  .4016      .0375   .046  .0227   .040  .0126  .0097  .0035
H1     .006   .310   .268        .05
H2    -.221   .292   .273        .05
H3     .308   .738   .527        .05
H4     .450   .637   .562        .05
H5     .183   .193   .466        .05
H6     .178   .091   .318        .05
H7     .683   .033   .306        .05
H8     .851   .054   .444        .05
H9     .990   .859   .262        .05