Parabutlerite
Plasil J, Petricek V, Majzlan J
Acta Crystallographica B73 (2017) 856-862
A commensurately modulated structure of parabutlerite, Fe3+SO4(OH)*2H2O
Locality: Alcaparrosa mine, Chile
_database_code_amcsd 0021044
7.2226 7.393 20.0542 90 90 90 P2_12_12_1
atom x y z Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Fe1 .2889 .24977 .62484 .0150 .0150 .0061 .0239 .0019 -.0008 -.0016
Fe2 .2884 .74975 .62538 .0133 .0110 .0069 .0220 .0001 -.0007 .0000
S1 .65847 .0007 .62343 .0117 .0103 .0106 .0141 .0005 .0010 -.0042
S2 -.07744 .5008 .62766 .0149 .0102 .0159 .0187 -.0004 .0023 .0055
O1 .5477 .1590 .6368 .037 .012 .010 .088 .007 -.014 -.011
O2 .0330 .6617 .6113 .027 .022 .009 .051 -.002 -.012 -.003
OH3 .1935 .9969 .62704 .0190 .0142 .0049 .0377 -.001 .0026 .011
Wat4 .3198 .7680 .5233 .052 .084 .044 .027 -.004 .031 -.014
O5 -.2392 .4982 .58559 .0361 .0200 .0237 .064 .004 -.0198 -.001
O6 .8170 .9966 .6664 .0444 .039 .0215 .073 .000 -.038 -.014
Wat7 .2675 .7370 .7261 .046 .061 .058 .017 -.018 -.009 .012
OH8 .3857 .5006 .6253 .0406 .0156 .0059 .100 .000 -.0072 -.023
Wat9 .2655 .2581 .7287 .049 .062 .058 .026 .005 -.009 -.010
O10 .0343 .3368 .6133 .027 .006 .011 .064 .001 -.003 -.006
O11 -.1230 .5009 .69739 .0701 .078 .105 .028 .021 .021 -.001
O12 .5441 .8349 .6343 .037 .012 .010 .089 .001 .000 .003
O13 .7096 .9932 .55450 .086 .117 .116 .026 .019 .040 .010
Wat14 .3148 .2398 .5236 .057 .072 .066 .033 -.012 .024 -.019
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