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Kingite |
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Wallwork K S, Pring A, Taylor M R, Hunter B A |
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American Mineralogist 88 (2003) 235-239 |
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A model for the structure of the hydrated aluminum phosphate, kingite |
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determined by ab initio powder diffraction methods |
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_database_code_amcsd 0002976 |
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9.377 10.113 7.138 97.60 100.88 96.01 P-1 |
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atom x y z Biso |
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Al1 .6816 .8460 .6141 1.6 |
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Al2 .4478 .7115 .1779 1.6 |
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Al3 .2287 .6214 -.2936 1.6 |
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P1 .3344 .8675 .5187 1.1 |
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P2 .5737 .6031 -.1866 1.1 |
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F1 .6025 .7295 .3806 3.6 |
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F2 .2874 .6934 -.0324 3.6 |
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O1 .4932 .9032 .6597 1.0 |
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O2 .7213 .9887 .4907 1.0 |
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O3 .6838 .7109 .7596 1.0 |
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O4 .7621 .9823 .8760 .2 |
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O5 .8893 .8283 .6131 .2 |
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O6 .3262 .7954 .3191 1.0 |
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O7 .5703 .6366 .0233 1.0 |
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O8 .3701 .5431 .2327 1.0 |
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O9 .5118 .8825 .1089 .2 |
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O10 .2528 .7952 -.3504 .8 |
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O11 .4177 .5941 -.3091 .8 |
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O12 .0376 .6314 -.2652 .2 |
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O13 .1696 .5467 -.5565 .2 |
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O14 .1884 .4405 -.2281 .2 |
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O15 .9014 .9460 .2122 1.0 |
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O16 .9723 .2906 -.1172 1.0 |
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Priceite |
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Wallwork K S, Pring A, Taylor M R, Hunter B A |
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The Canadian Mineralogist 40 (2002) 1199-1206 |
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The structure of priceite, a basic hydrated calcium borate, |
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by ab initio powder-diffraction methods |
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_database_code_amcsd 0005789 |
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11.623 6.976 12.350 90 110.70 90 P2_1/c |
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atom x y z Uiso |
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Ca1 .4928 .2403 -.0809 .017 |
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Ca2 .8085 .2554 .3790 .017 |
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O1 .1817 .2579 .2235 .013 |
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OH2 .7956 .5805 .4357 .013 |
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O3 .7671 .9288 .4186 .013 |
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O4 .6167 -.2127 -.2116 .013 |
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OH5 .5208 .1072 .1129 .013 |
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OH6 .4088 .8312 .2247 .013 |
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O7 .5527 .9347 .4069 .013 |
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O8 .7145 .8283 .5805 .013 |
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O9 .6999 .3331 .0234 .013 |
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OH10 .7709 .1081 .1825 .013 |
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OH11 .9088 .2410 .0914 .013 |
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O12 .8317 .4375 .2145 .013 |
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Wat13 .0112 .1530 .4003 .013 |
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B1 .7497 -.2543 -.6451 .015 |
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B2 .5139 -.2715 -.1731 .015 |
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B3 .6835 -.0350 -.5180 .015 |
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B4 .8029 .2799 .1280 .015 |
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B5 .7882 -.1241 -.3089 .015 |
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Kingite |
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Wallwork K S, Pring A, Taylor M R, Hunter B A |
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The Canadian Mineralogist 42 (2004) 135-141 |
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The network of hydrogen bonding in kingite, as revealed by a neutron-diffraction |
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investigation of its deuterated analogue, Al3(PO4)2F3.7D2O |
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_database_code_amcsd 0005931 |
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9.318 10.092 7.108 97.61 100.56 95.97 P-1 |
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atom x y z Biso |
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Al1 .6813 .8497 .6135 .8 |
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Al2 .4498 .7107 .1777 .8 |
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Al3 .2307 .6272 -.2785 .8 |
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P1 .3367 .8649 .5218 1.6 |
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P2 .5720 .6002 -.1945 1.6 |
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F1 .6004 .7385 .3876 .8 |
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F2 .2966 .6986 -.0236 .8 |
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F3 .0434 .6331 -.2605 .8 |
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O1 .4948 .9008 .6371 .8 |
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O2 .7203 .9998 .4918 .8 |
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O3 .6801 .7022 .7500 .8 |
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O4 .7425 .9649 .8612 .8 |
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O5 .8808 .8268 .6131 .8 |
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O6 .3193 .7892 .3169 .8 |
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O7 .5684 .6373 .0189 .8 |
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O8 .3736 .5365 .2238 .8 |
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O9 .5074 .8805 .1059 .8 |
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O10 .2416 .7981 -.3580 .8 |
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O11 .4183 .5960 -.3188 .8 |
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O12 .1737 .5580 -.5497 .8 |
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O13 .1911 .4469 -.2338 .8 |
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O14 .9008 .9434 .2111 .8 |
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O15 .0171 .7065 .1338 .8 |
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D4a .7492 .0642 .8614 4.0 |
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D4b .8154 .9584 .9779 4.0 |
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D5a .9645 .9048 .6507 4.0 |
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D5b .9377 .7537 .6618 4.0 |
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D9a .5117 .9708 .1898 4.0 |
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D9b .5860 .8894 .0280 4.0 |
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D12a .0945 .4828 -.6119 4.0 |
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D12b .2429 .5366 -.6379 4.0 |
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D13a .0981 .4064 -.2047 4.0 |
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D13b .2684 .4029 -.1600 4.0 |
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D14a .8377 .9461 .3123 4.0 |
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D14b .9480 .8598 .1994 4.0 |
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D15a .1244 .7198 .2011 4.0 |
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D15b .0340 .6921 -.0030 4.0 |
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Hinsdalite |
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Kolitsch U, Tiekink E R T, Slade P G, Taylor M R, Pring A |
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European Journal of Mineralogy 11 (1999) 513-520 |
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Hinsdalite and plumbogummite, their atomic arrangements |
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and disordered lead sites |
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_database_code_amcsd 0006789 |
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7.029 7.029 16.789 90 90 120 R-3m |
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atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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Pb .0312 .0312 0 1/6 .0276 .0275 .0275 .0272 .013 -.0005 .0005 |
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Al .5 0 .5 .0141 .0127 .0132 .0165 .0066 .0002 .0003 |
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P 0 0 .30764 .69 .0119 .0110 .0110 .0137 .0055 0 0 |
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S 0 0 .30764 .31 .0119 .0110 .0110 .0137 .0055 0 0 |
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O1 0 0 .6032 .0169 |
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O2 .2163 -.2163 -.0578 .0135 |
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OH3 .1266 -.1266 .1363 .0162 |
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Plumbogummite |
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Kolitsch U, Tiekink E R T, Slade P G, Taylor M R, Pring A |
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European Journal of Mineralogy 11 (1999) 513-520 |
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Hinsdalite and plumbogummite, their atomic arrangements |
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and disordered lead sites |
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_database_code_amcsd 0006790 |
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7.039 7.039 16.761 90 90 120 R-3m |
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atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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Pb .0409 .0409 0 1/6 .0253 .0311 .0311 .0201 .0204 -.0018 .0018 |
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Al .5 0 .5 .0073 .0050 .0054 .0117 .0027 .0002 .0003 |
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P 0 0 .31002 .95 .0118 .0103 .0103 .0149 .0051 0 0 |
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As 0 0 .31002 .05 .0118 .0103 .0103 .0149 .0051 0 0 |
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O1 0 0 .5983 .0170 |
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O2 .2142 -.2142 -.0574 .0164 |
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OH3 .1260 -.1260 .13753 .0130 |
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Chekhovichite |
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Rossell H J, Leblanc M, Ferey G, Bevan D J M, Simpson D J, Taylor M R |
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Australian Journal of Chemistry 45 (1992) 1415-1425 |
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On the crystal structure of Bi2Te4O11 |
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Locality: synthetic |
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_database_code_amcsd 0012058 |
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6.9909 7.9593 18.8963 90 95.176 90 P2_1/n |
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atom x y z Biso |
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Bi1 .5640 .1180 .4216 .87 |
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Bi2 .5642 .1100 .9142 .90 |
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Te1 .2768 .1605 .2460 .63 |
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Te2 .9141 .1194 .5743 .62 |
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Te3 .2427 .0904 .7548 .95 |
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Te4 .8932 .1392 .0718 .67 |
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O1 .941 .170 .4777 .8 |
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O2 .921 .172 .9707 1.0 |
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O3 .270 .159 .5845 1.2 |
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O4 .275 .145 .3448 1.5 |
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O5 .562 .025 .7635 1.9 |
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O6 .954 .153 .7507 2.0 |
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O7 .644 .071 .5413 1.2 |
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O8 .348 .169 .1076 1.5 |
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O9 .671 .020 .0365 .9 |
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O10 .802 .104 .1908 2.7 |
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O11 .310 .223 .8349 2.2 |
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Carminite |
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Kharisun, Taylor M R, Bevan D J M, Pring A |
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Mineralogical Magazine 60 (1996) 805-811 |
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The crystal structure of carminite: |
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refinement and bond valence calculations |
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Locality: Broken Hill, NSW, Australia |
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_database_code_amcsd 0014520 |
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16.591 7.580 12.285 90 90 90 Cccm |
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atom x y z Uiso |
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Pb1 0 0 .25 .0145 |
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Pb2 .25 .75 0 .0115 |
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Fe .37751 .1300 .13516 .0088 |
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As1 .04286 .7384 0 .0070 |
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As2 .21189 0 .25 .0054 |
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O1 .0172 .2469 .1114 .009 |
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O2 .0923 .5401 0 .011 |
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O3 .1121 -.1041 0 .013 |
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O4 .1512 .1758 .2415 .013 |
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O5 .2723 -.0034 .1390 .0087 |
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OH6 .1690 .2387 0 .006 |
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OH7 .4222 0 .25 .011 |
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Kintoreite |
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Kharisun, Taylor M R, Bevan D J M, Pring A |
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Mineralogical Magazine 61 (1997) 123-129 |
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The crystal structure of kintoreite, PbFe3(PO4)2(OH,H2O)6 |
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Note: occupancy of P and As are switched from the reported values |
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Locality: Kintore opencut, Broken Hill, New South Wales, Australia |
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_database_code_amcsd 0014525 |
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7.3310 7.3310 16.885 90 90 120 R-3m |
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atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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Pb -.0180 .0380 .0005 .0833 .03 .06 .03 .0138 .030 .00 -.00 |
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Fe .5 0 .5 .0118 .0120 .0076 .0144 .0038 .0001 .0002 |
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P 0 0 .3146 .73 .008 .0090 .0090 .007 .0045 .0 .0 |
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As 0 0 .3146 .16 .008 .0090 .0090 .007 .0045 .0 .0 |
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S 0 0 .3146 .11 .008 .0090 .0090 .007 .0045 .0 .0 |
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O1 0 0 .5946 .019 .020 .020 .018 .01 .0 .0 |
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O2 .2181 -.2181 -.0528 .019 .026 .026 .014 .019 .000 .000 |
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OH3 .1283 -.1283 .1331 .010 .006 .006 .013 -.000 .001 -.001 |
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Mawbyite |
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Kharisun, Taylor M R, Bevan D J M, Rae A D, Pring A |
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Mineralogical Magazine 61 (1997) 685-691 |
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The crystal structure of mawbyite, PbFe2(AsO4)2(OH)2 |
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Locality: Broken Hill, New South Wales, Australia, type specimen |
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_database_code_amcsd 0014531 |
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9.066 6.286 7.564 90 114.857 90 C2/m |
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atom x y z Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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Pb 0 0 0 .025 .024 .022 .028 0 -.003 0 |
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Fe .25 .25 .5 .013 .012 .008 .017 .001 -.002 -.013 |
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As .9176 .5 .2131 .016 .011 .016 .021 0 .001 0 |
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O1 .3421 .5 .4101 .014 .003 .023 .015 0 -.004 0 |
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O2 .3103 0 .3553 .018 .005 .021 .028 0 .000 0 |
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O3 .0370 .2826 .2701 .018 .016 .014 .024 .004 -.001 -.008 |
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O4 .2197 .5 .0127 .028 .024 .037 .023 0 -.004 0 |
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H .2973 .5 .2646 |
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Duftite |
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Kharisun, Taylor M R, Bevan D J M, Pring A |
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Mineralogical Magazine 62 (1998) 121-130 |
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The crystal chemistry of duftite, PbCuAsO4(OH) and the beta-duftite problem |
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Note: sample is synthetic |
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_database_code_amcsd 0014532 |
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7.768 9.211 5.999 90 90 90 P2_12_12_1 |
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atom x y z Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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Pb .3764 .1668 .4793 .0102 .0091 .0142 .0018 -.0002 .0002 |
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Cu .2556 .4963 .7537 .014 .0071 .002 -.0006 -.001 -.0032 |
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As .3686 -.1934 .5076 .0078 .0047 .007 -.0004 .0020 -.0003 |
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O2 .142 .285 .765 .017 |
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O3 .126 .305 .241 .012 |
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O4 .541 -.085 .494 .012 |
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O5 .197 -.085 .538 .020 |
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OH1 .385 .438 .497 .008 |
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|
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|
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Springcreekite |
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Kolitsch U, Taylor M R, Fallon G D, Pring A |
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Neues Jahrbuch fur Mineralogie, Monatshefte 1999 (1999) 529-544 |
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Springcreekite, BaV(3+)3(PO4)2(OH,H2O)6, a new member of the crandallite group, |
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from the Spring Creek mine, South Australia: the first natural V(3+)-member of |
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the alunite family and its crystal structure |
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Locality: Spring Creek mine, South Australia |
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_database_code_amcsd 0014903 |
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7.2430 7.2430 17.38539 90 90 120 R-3m |
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atom x y z occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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Ba 0 0 0 .0113 .0113 .0060 0 0 .0057 |
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V .5 0 .5 .57 .0125 .0078 .0088 -.00084 -.00042 .0062 |
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Fe .5 0 .5 .43 .0125 .0078 .0088 -.00084 -.00042 .0062 |
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P 0 0 .30500 .0067 .0067 .0077 0 0 .0033 |
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O1 0 0 .6056 .0128 .0128 .0079 0 0 .0064 |
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O2 .21732 .78268 .94279 .0112 .0112 .0090 -.0002 .0002 .0073 |
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OH3 .12715 .87285 .13528 .69 .0077 .0077 .0125 .0005 -.0005 .0017 |
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Wat3 .12715 .87285 .13528 .30 .0077 .0077 .0125 .0005 -.0005 .0017 |
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F3 .12715 .87285 .13528 .01 .0077 .0077 .0125 .0005 -.0005 .0017 |
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|
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|
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