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Meniaylovite |
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Mathew M, Takagi S, Waerstad K R, Frazier A W |
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American Mineralogist 66 (1981) 392-397 |
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The crystal structure of synthetic chukhrovite, Ca4AlSi(SO4)F13*12H2O |
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_database_code_amcsd 0000826 |
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16.710 16.710 16.710 90 90 90 *Fd3 |
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.125 .125 .125 |
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atom x y z occ Biso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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Ca .29171 .29171 .29171 0.0217 0.0217 0.0217 -.0027 -.0027 -.0027 |
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Si .5 .5 .5 .5 0.0139 0.0139 0.0139 -.0017 -.0017 -.0017 |
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Al .5 .5 .5 .5 0.0139 0.0139 0.0139 -.0017 -.0017 -.0017 |
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S .125 .125 .125 0.0172 0.0172 0.0172 0 0 0 |
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O .07396 .07396 .07396 0.0233 0.0233 0.0233 -.0029 -.0029 -.0029 |
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F1 .375 .375 .375 0.0168 0.0168 0.0168 0 0 0 |
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F2 .22049 .33649 .45070 0.0252 0.0181 0.0361 -.0005 0.0011 0.0072 |
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OW .15481 .24744 .30479 0.0286 0.0530 0.0237 -.0141 0.0012 -.0039 |
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H1 .126 .222 .271 3.5 |
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H2 .135 .231 .345 5.5 |
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Menyailovite |
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Mathew M, Takagi S, Waerstad K R, Frazier A W |
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American Mineralogist 66 (1981) 392-397 |
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The crystal structure of synthetic chukhrovite, Ca4AlSi(SO4)F13*12H2O |
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_database_code_amcsd 0000827 |
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16.710 16.710 16.710 90 90 90 *Fd3 |
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.125 .125 .125 |
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atom x y z occ Biso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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Ca .29171 .29171 .29171 0.0217 0.0217 0.0217 -.0027 -.0027 -.0027 |
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Si .5 .5 .5 .5 0.0139 0.0139 0.0139 -.0017 -.0017 -.0017 |
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Al .5 .5 .5 .5 0.0139 0.0139 0.0139 -.0017 -.0017 -.0017 |
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S .125 .125 .125 0.0172 0.0172 0.0172 0 0 0 |
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O .07396 .07396 .07396 0.0233 0.0233 0.0233 -.0029 -.0029 -.0029 |
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F1 .375 .375 .375 0.0168 0.0168 0.0168 0 0 0 |
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F2 .22049 .33649 .45070 0.0252 0.0181 0.0361 -.0005 0.0011 0.0072 |
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OW .15481 .24744 .30479 0.0286 0.0530 0.0237 -.0141 0.0012 -.0039 |
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H1 .126 .222 .271 3.5 |
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H2 .135 .231 .345 5.5 |
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Bobierrite |
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Takagi S, Mathew M, Brown W E |
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American Mineralogist 71 (1986) 1229-1233 |
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Crystal structures of bobierrite and synthetic Mg3(PO4)2(H2O)8 |
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_database_code_amcsd 0001048 |
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4.667 27.926 10.067 90 105.01 90 C2/c |
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atom x y z U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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Mg1 0 .87840 .25 .0098 .0124 .0044 0 -.0026 0 |
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Mg2 0 .06681 .25 .0104 .0113 .0054 0 -.0019 0 |
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Mg3 0 .17283 .25 .0118 .0098 .0070 0 -.0017 0 |
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P .3861 .11913 .06483 .0074 .0111 .0026 .0002 -.0025 -.0001 |
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O1 .3715 .11974 -.0916 .0099 .0162 .0054 -.0001 -.0008 .0012 |
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O2 .7142 .11951 .1452 .0077 .0148 .0062 -.0013 -.0037 -.0011 |
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O3 .2291 .16505 .0958 .0118 .0125 .0074 .0006 -.0009 -.0006 |
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O4 .2312 .07345 .0958 .0101 .0111 .0087 -.0007 -.0004 -.0003 |
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OW1 .3191 .32540 .3571 .0151 .0179 .0090 -.0004 -.0006 -.0009 |
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OW2 .3088 .43350 .3473 .0123 .0184 .0071 -.0012 -.0022 .0000 |
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OW3 .2857 .22389 .3534 .0181 .0136 .0302 -.0016 -.0010 -.0071 |
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OW4 .2800 .01297 .3507 .0149 .0154 .0199 -.0023 -.0004 .0028 |
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Baricite |
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Takagi S, Mathew M, Brown W E |
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American Mineralogist 71 (1986) 1229-1233 |
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Crystal structures of bobierrite and synthetic Mg3(PO4)2.8H2O |
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_database_code_amcsd 0001049 |
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10.034 13.407 4.657 90 105.09 90 C2/m |
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atom x y z U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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Mg1 0 0 0 .0072 .0101 .0066 0 .0012 0 |
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Mg2 0 .39054 0 .0101 .0092 .0084 0 .0030 0 |
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P .31452 0 .3843 .0078 .0104 .0071 0 .0026 0 |
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O1 .1575 0 .3709 .0090 .0173 .0095 0 .0031 0 |
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O2 .3947 0 .7144 .0113 .0129 .0086 0 .0026 0 |
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O3 .3455 .0956 .2303 .0124 .0125 .0111 .0005 .0041 .0008 |
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OW1 .4013 .3866 .1916 .0140 .0196 .0135 .0007 .0037 -.0024 |
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OW2 .1010 .2787 .2802 .0250 .0167 .0147 .0020 .0042 .0011 |
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Struvite-K |
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Mathew M, Schroeder L W |
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Acta Crystallographica B35 (1979) 11-13 |
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Crystal structure of a struvite analogue, MgKPO4*6H2O |
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Locality: synthetic |
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_database_code_amcsd 0009654 |
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6.873 6.160 11.087 90 90 90 Pmn2_1 |
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atom x y z Biso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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K 0 .3681 0 .064 .048 .050 0 0 .010 |
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Mg 0 .3830 .6487 .023 .016 .020 0 0 -.004 |
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P 0 -.0069 .2744 .020 .015 .019 0 0 -.002 |
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O1 0 -.0186 .1363 .031 .030 .013 0 0 -.003 |
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O2 0 -.2386 .3285 .032 .012 .029 0 0 .009 |
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O3 .1827 .1120 .3181 .020 .021 .027 -.003 .003 -.005 |
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O4 .5 .3124 .0631 .108 .010 .028 0 0 -.013 |
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O5 .5 .9144 .2404 .023 .031 .085 0 0 -.030 |
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O6 .2223 .2737 .5382 .032 .047 .014 .009 -.002 -.006 |
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O7 .2912 .5105 .2656 .040 .020 .051 .000 .018 .008 |
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H1 0 .717 .503 3.0 |
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H2 .5 .197 .084 3.0 |
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H3 .382 -.013 .255 3.0 |
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H4 .185 .228 .462 3.0 |
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H5 .198 .802 .088 3.0 |
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H6 .246 .408 .266 3.0 |
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H7 .199 .593 .273 3.0 |
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