Picropharmacolite
Catti M, Ferraris G, Ivaldi G
American Mineralogist 66 (1981) 385-391
The crystal structure of picropharmacolite, Ca4Mg(HAsO4)2(AsO4)2*11H2O
_database_code_amcsd 0000825
13.547 13.500 6.710 99.85 96.41 91.60 P-1
atom      x     y     z Biso  B(1,1)  B(2,2)  B(3,3)   B(1,2)   B(1,3)   B(2,3)
As1   .4780 .1321 .2007      .002765 .000850 .003481 -.000700 -.000566 -.001147
As2   .3966 .4164 .0624      .002074 .001133 .005801  .000420 -.000850 -.000573
As3   .7177 .2856 .5546      .001936 .000991 .004061 -.000280  .000283 -.001433
As4   .8093 .0155 .7877      .003180 .001416 .005221 -.000140 -.000566 -.001433
Ca1   .6347 .3305 .0702      .004010 .000425 .005221 -.000420 -.001133 -.001147
Ca2   .4987 .3725 .5677      .004010 .000567 .004641 -.000560  .000283 -.000573
Ca3   .5733 .0881 .7256      .002489 .001416 .007541 -.000700 -.000566 -.001433
Ca4   .6965 .0195 .2559      .003318 .000850 .006381 -.000700  .001699 -.000287
Mg    .8739 .1952 .2149      .002489 .001133 .004061  .000420 -.001416  .000287
O1     .427  .229  .336  1.3
O2     .394  .050  .060  1.7
O3     .559  .171  .065  2.1
O4     .540  .066  .360  1.8
OH5    .310  .321  .091  2.3
O6     .334  .499 -.033  1.8
O7     .463  .457  .285  1.6
O8     .472  .358 -.096  1.2
O9     .637  .253  .713  0.6
O10    .658  .367  .430  2.1
O11    .822  .338  .708  1.7
O12    .752  .192  .381  0.6
O13    .919  .045  .727  2.3
O14    .784  .087  .011  1.8
OH15   .813 -.110  .822  2.4
O16    .713  .021  .608  1.3
Wat1   .818  .325  .087  1.4
Wat2   .319  .412  .573  1.7
Wat3   .400  .152  .686  1.5
Wat4   .814 -.115  .239  2.9
Wat5   .986  .189  .033  3.8
Wat6   .960  .299  .437  2.4
Wat7   .932  .082  .348  3.1
Wat8   .835  .745  .493  2.6
Wat9   .887  .656  .019  2.9
Wat10  .888  .517  .678  2.5
Wat11  .908  .502  .267  2.4