Callaghanite
Brunton G D
American Mineralogist 58 (1973) 965-965
Refinement of the callaghanite structure
_database_code_amcsd 0000388
10.0060 11.7520 8.2132 90 107.38 90 C2/c
atom      x      y      z B(1,1) B(2,2) B(3,3)  B(1,2) B(1,3)  B(2,3)
Cu   .04844 .10820 .45595 .00171 .00091 .00390 -.00015 .00087  .00022
Mg   .15640 .31527 .32767 .00156 .00114 .00363 -.00003 .00053  .00023
C         0  .5395    .25  .0023  .0011  .0040       0  .0007       0
O1    .1165  .4860  .2787  .0025 .00134  .0083  .00031  .0007  .00004
O2        0  .6487    .25  .0033 .00107  .0099       0  .0024       0
OH1   .0169  .2648  .0987 .00212 .00140  .0037 -.00010 .00080 -.00033
OH2   .1153  .9511  .4962 .00226 .00133  .0055 -.00011 .00131  .00017
OH3   .2225 .15247  .4171 .00184 .00141  .0041 -.00007 .00098  .00014
Wat   .3328  .3271  .2481  .0028 .00211  .0056  .00037  .0021  .00049