Dioptase
Belokoneva E L, Gubina Y K, Forsyth J B, Brown P J
Physics and Chemistry of Minerals 29 (2002) 430-438
The charge-density distribution, its multipole refinement and the
antiferromagnetic structure of dioptase, Cu6[Si6O18].6H2O
_database_code_amcsd 0008642
8.819 8.819 8.819 111.7 111.7 111.7 R-3
atom      x      y       z Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Cu   .05885 .46983 -.33953      .00936 .00403 .00383 .00327 .00272 .00212
Si   .08274 .21666 -.17614      .00306 .00380 .00417  .0015  .0014  .0018
O1    .0263 -.0119  -.2636       .0064  .0047  .0099  .0036  .0037  .0038
O2   -.0458  .2162  -.3635       .0059  .0066  .0062  .0032  .0025  .0045
O3    .3225  .3744  -.0534       .0049  .0052  .0117  .0031  .0046  .0041
O4    .6187  .7197   .3966       .0170  .0184  .0156  .0090  .0081  .0072
H1    .5278  .7079   .4344  .06
H2    .7546  .8019   .5168  .04