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Krausite |
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Graeber E J, Morosin B, Rosenzweig A |
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American Mineralogist 50 (1965) 1929-1936 |
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The crystal structure of krausite, KFe(SO4)2.H2O |
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_database_code_amcsd 0000141 |
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7.908 5.152 8.988 90 102.75 90 P2_1/m |
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atom x y z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
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Fe .0892 1/4 .2277 .005047 .014844 .002576 0 -.000662 0 |
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K .5742 1/4 .2153 .005913 .029480 .005914 0 -.000518 0 |
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S1 .6655 1/4 .6533 .005350 .015042 .003806 0 -.001080 0 |
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S2 .1555 1/4 .8812 .003854 .013186 .002811 0 -.000447 0 |
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O1 .7401 1/4 .5191 .011767 .026231 .004694 0 .000828 0 |
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O2 .4779 1/4 .6242 .006022 .023029 .011516 0 -.004466 0 |
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O3 .7279 .0171 .7494 .009825 .018894 .005960 .007348 .003335 .005015 |
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O4 .0602 1/4 .0057 .008422 .019553 .001926 0 -.001534 0 |
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O5 .3416 1/4 .9363 .005442 .032560 .005400 0 -.002743 0 |
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O6 .1015 .0154 .7848 .008859 .018442 .005465 -.006134 .004204 -.005087 |
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Wat7 .1069 1/4 .4563 .011313 .028199 .003208 0 .000163 0 |
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Yavapaiite |
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Graeber E J, Rosenzweig A |
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American Mineralogist 56 (1971) 1917-1933 |
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The crystal structures of yavapaiite, KFe(SO4)2, and goldichite, KFe(SO4)2.4H2O |
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_database_code_amcsd 0000263 |
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8.152 5.153 7.877 90 94.90 90 C2/m |
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atom x y z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
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Fe 0 0 0 .002729 .003389 .003734 0 -.000275 0 |
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K 0 0 .5 .008451 .016759 .004262 0 .001137 0 |
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S .3701 0 .2020 .002539 .002919 .002841 0 .000392 0 |
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O1 .2371 0 .0626 .002842 .010168 .005764 0 -.000745 0 |
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O2 .3128 0 .3702 .007352 .021560 .004221 0 .002706 0 |
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O3 .4741 .2325 .1807 .005722 .006590 .005885 -.003285 -.001608 .002658 |
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Goldichite |
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Graeber E J, Rosenzweig A |
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American Mineralogist 56 (1971) 1917-1933 |
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The crystal structures of yavapaiite, KFe(SO4)2, and goldichite, KFe(SO4)2.4H2O |
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_database_code_amcsd 0000264 |
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10.387 10.486 9.086 90 101.68 90 P2_1/c |
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atom x y z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
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Fe .7065 .1346 .0935 .002150 .002092 .002652 -.000117 -.000028 -.000054 |
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K .6777 .7435 .0351 .005219 .004547 .007578 -.000281 .002458 .021436 |
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S1 .5253 .4807 .2831 .001643 .001682 .002147 -.000305 .000028 -.000080 |
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S2 .8898 .3030 .3557 .001498 .002228 .002779 .000094 .000055 .000268 |
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O1 .9208 .4235 .2907 .004808 .004388 .008431 .001008 .001188 -.001313 |
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O2 .8639 .1735 .0084 .002368 .006730 .003821 .000094 .000138 .001045 |
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Wat3 .8135 -.0152 .1957 .003238 .003069 .004958 .000750 .000635 .000697 |
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O4 .5910 .5058 .1598 .003987 .003433 .004137 -.000539 .000939 -.000563 |
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O5 .6259 .0214 -.0728 .003866 .003388 .003000 -.000141 -.000359 -.000670 |
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Wat6 .8376 .5325 -.0109 .006379 .005684 .006063 .000656 .000304 .000938 |
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O7 .5621 .0938 .2048 .003165 .002524 .004768 -.000984 .001409 -.000616 |
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O8 .4500 .3639 .2648 .003648 .003115 .005779 .000773 .000193 -.000027 |
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Wat9 .8210 .6785 .3321 .006137 .005093 .009852 -.000117 .002293 .001018 |
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Wat10 .6066 .2910 -.0027 .004083 .002751 .003821 -.000703 .000442 -.000804 |
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O11 .9943 .2114 .3649 .003528 .005934 .007736 .002016 .000083 -.001099 |
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O12 .7644 .2508 .2651 .002851 .003729 .004231 .000984 .000110 .001768 |
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Rokuhnite |
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Morosin B, Graeber E J |
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Journal of Chemical Physics 42 (1965) 898-901 |
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Crystal structures of manganese(II) and iron(II) chloride dihydrate |
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Locality: synthetic |
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_database_code_amcsd 0012973 |
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7.355 8.548 3.637 90 98.18 90 C2/m |
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atom x y z Biso B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
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Fe 0 0 0 0 .009670 .007045 .035455 0 .000496 0 |
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Cl .23866 0 .55844 0 .009604 .009919 .031443 0 .000906 0 |
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O 0 .24273 0 0 .014717 .006887 .062307 0 -.014852 0 |
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H .0964 .326 .099 3.68 |
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MnCl2*2(H2O) |
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Morosin B, Graeber E J |
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Journal of Chemical Physics 42 (1965) 898-901 |
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Crystal structures of manganese(II) and iron(II) chloride dihydrate |
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_database_code_amcsd 0012974 |
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7.409 8.800 3.691 90 98.67 90 C2/m |
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atom x y z Biso B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
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Mn 0 0 0 0 .010462 .006607 .040394 0 .002499 0 |
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Cl .24089 0 .55850 0 .008189 .009539 .037539 0 .002537 0 |
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O 0 .24432 0 0 .016731 .006230 .060282 0 -.010989 0 |
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H .0863 .3031 .098 4.1 |
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Chloroxiphite |
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Finney J J, Graeber E J, Rosenzweig A, Hamilton R D |
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Mineralogical Magazine 41 (1977) 357-361 |
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The structure of chloroxiphite, Pb3CuO2(OH)2Cl2 |
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Locality: Mendip Hills, Somerset, England |
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_database_code_amcsd 0014466 |
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10.458 5.750 6.693 90 97.79 90 P2_1/m |
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atom x y z Biso |
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Pb1 .2167 .25 .4606 1.43 |
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Pb2 .5502 .25 .3432 1.34 |
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Pb3 .6741 .25 .8673 1.35 |
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Cu 0 0 0 1.61 |
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O1 .366 .00 .386 1.32 |
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OH1 .907 .25 .832 1.37 |
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OH2 .126 .25 .086 1.72 |
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Cl1 .378 .25 .868 1.68 |
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Cl2 .886 .25 .321 2.44 |
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