Dietzeite
Burns P C, Hawthorne F C
The Canadian Mineralogist 31 (1993) 313-319
The crystal structure of dietzeite, Ca2H20(IO3)2(CrO4), a heteropolyhedral
framework mineral
_database_code_amcsd 0005297
10.118 7.238 13.965 90 106.62 90 P2_1/c
atom      x       y      z  occ  Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
I1   .05005  .20302 .77376      .0095  .0100  .0084 .0103  -.0005  .0034  .0000
I2   .25614  .23921 .57448      .0103  .0100  .0103 .0113   .0012  .0040  .0020
Cr   .43076  -.2029  .5785      .0113  .0098  .0128 .0114   .0002  .0032  .0027
Ca1   .6994   .0852 .70392      .0119  .0108  .0127 .0112   .0019  .0014  .0000
Ca2   .8994   .2563 .48855      .0117  .0141  .0104 .0106  -.0011  .0036 -.0015
O1    .1268   .4082  .8413      .0163  .0189  .0164 .0138  -.0091  .0052 -.0074
O2   -.0504   .3057  .6581      .0174  .0232  .0146 .0115   .0028  .0004  .0009
O3    .2744   .2999  .7033      .0170  .0233  .0134 .0132  -.0020  .0033 -.0032
O4    .4664  -.0091  .6456      .0179  .0161  .0178 .0166  -.0046 -.0004 -.0008
O5    .3524  -.3467  .6357      .0203  .0248  .0172 .0216  -.0064  .0113  .0022
O6    .1290   .0595  .5639      .0162  .0164  .0117 .0211  -.0059  .0066 -.0039
O7    .6813   .1538  .5301      .0183  .0177  .0239 .0117   .0009  .0014  .0001
O8    .8668   .5910  .4952      .0155  .0154  .0099 .0179   .0038 -.0005  .0036
O9    .9060   .1831  .8250      .0134  .0118  .0172 .0122  -.0042  .0049 -.0024
O10   .5718  -.2924  .5656      .0267  .0240  .0342 .0277   .0126  .0166  .0121
Wat   .6109   .3866  .6837      .0318  .0585  .0207 .0192   .0193  .0159  .0073