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Fluor-buergerite |
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Tippe A, Hamilton W C |
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American Mineralogist 56 (1971) 101-113 |
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A neutron-diffraction study of the ferric tourmaline, buergerite |
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Locality: Mexquitic, San Luis Potosi, Mexico |
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_database_code_amcsd 0000221 |
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15.869 15.869 7.188 90 90 120 R3m |
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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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NaX 0 0 .21186 .00325 .00325 .00720 .001625 0 0 |
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FeY -.06614 .06614 .62217 .00103 .00103 .00585 .00015 .00087 -.00087 |
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AlZ .29925 .25919 .60450 .00063 .00058 .00233 .00014 -.00007 .00041 |
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SiT .19171 .19087 0 .00063 .00062 .00294 .00029 -.00005 -.00034 |
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B .11001 -.11001 .45172 .00059 .00059 .00340 .00030 .00018 -.00018 |
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F1 0 0 .76850 .00192 .00192 .00359 .00096 0 0 |
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O2 .06042 -.06042 .48532 .00099 .00099 .00415 .00077 .00009 -.00009 |
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O3 -.13205 .13205 .52026 .00067 .00067 .00381 -.00004 -.00011 .00011 |
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O4 .09463 -.09463 .07612 .00086 .00086 .00356 .00033 -.00020 .00020 |
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O5 -.09117 .09117 .08362 .00095 .00095 .00298 .00015 -.00003 .00003 |
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O6 .19320 .18712 .77538 .00071 .00079 .00202 .00022 .00001 -.00006 |
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O7 .28708 .28592 .07513 .00061 .00047 .00315 .00012 .00001 -.00021 |
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O8 .20925 .26971 .43868 .00039 .00096 .00411 .00026 .00032 .00052 |
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H -.1313 .1313 .3889 2.4 |
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O2PtF6 |
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Ibers J A, Hamilton W C |
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Journal of Chemical Physics 44 (1966) 1748-1752 |
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Crystal structure of O2PtF6: A neutron-diffraction study |
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_database_code_amcsd 0012980 |
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10.032 10.032 10.032 90 90 90 Ia3 |
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atom x y z occ Biso |
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O .1942 .2294 .2424 1/3 -3.1 |
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Pt 0 0 0 .85 |
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F .1049 .1364 -.0579 -.15 |
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Cryptohalite |
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Schlemper E O, Hamilton W C, Rush J J |
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Journal of Chemical Physics 44 (1966) 2499-2505 |
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Structure of cubic ammonium fluosilicate: Neutron-diffraction and |
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neutron-inelastic-scattering studies |
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Locality: synthetic |
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_database_code_amcsd 0012983 |
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8.395 8.395 8.395 90 90 90 Fm3m |
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atom x y z occ B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
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Si 0 0 0 .00602 .00602 .00602 0 0 0 |
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N .25 .25 .25 .00779 .00779 .00779 0 0 0 |
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F .2011 0 0 .00567 .00959 .00959 0 0 0 |
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H .168 .168 .269 1/3 .0174 .0174 .0336 -.0076 -.003 -.003 |
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Mascagnite |
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Schlemper E O, Hamilton W C |
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Journal of Chemical Physics 44 (1966) 4498-4509 |
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Neutron-diffraction study of the structures of ferroelectric and paraelectric |
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ammonium sulfate |
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Note: paraelectric, T = 298 K |
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Locality: synthetic |
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_database_code_amcsd 0012986 |
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7.782 10.636 5.993 90 90 90 Pnam |
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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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N1 .6895 .4025 .25 .0261 .0309 .0284 .0025 0 0 |
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N2 .9677 .7050 .25 .0322 .0287 .0335 -.0013 0 0 |
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H1 .810 .372 .25 .0663 .1129 .1043 .0486 0 0 |
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H2 .600 .343 .25 .0985 .0945 .0950 -.0453 0 0 |
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H3 .676 .457 .122 .0758 .1559 .1096 -.0050 -.0111 .0824 |
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H4 .069 .649 .25 .0556 .0865 .0905 .0193 0 0 |
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H5 .991 .792 .25 .1458 .0470 .1421 -.0281 0 0 |
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H6 .893 .682 .124 .1108 .0785 .1065 -.0059 -.0526 .0039 |
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S .2440 .4192 .25 .0243 .0292 .0231 .0025 0 0 |
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O1 .0612 .3887 .25 .0221 .0802 .0632 -.0130 0 0 |
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O2 .2701 .5559 .25 .0519 .0229 .0519 .0008 0 0 |
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O3 .3239 .3665 .0488 .0522 .0476 .0306 .0092 .0090 -.0129 |
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Mascagnite |
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Schlemper E O, Hamilton W C |
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Journal of Chemical Physics 44 (1966) 4498-4509 |
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Neutron-diffraction study of the structures of ferroelectric and paraelectric |
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ammonium sulfate |
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Note: ferroelectric, T = 180 K |
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Locality: synthetic |
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_database_code_amcsd 0012987 |
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7.837 10.61 5.967 90 90 90 Pna2_1 |
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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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N1 .6808 .3958 .245 .0293 .0080 .0224 -.0046 -.0036 .0067 |
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N2 .9796 .6999 .256 .0246 .0057 .0256 .0004 -.0088 .0048 |
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H1 .771 .336 .202 .1030 .0365 .0732 .0375 .0479 .0045 |
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H2 .564 .360 .206 .0429 .0462 .0586 -.0110 -.0073 .0071 |
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H3 .691 .480 .157 .0498 .0154 .0310 .0093 .0190 .0298 |
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H4 .682 .412 .408 .0342 .0536 .0483 .0042 .0102 -.0157 |
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H5 .092 .658 .222 .0461 .0708 .0256 .0253 .0092 .0241 |
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H6 .990 .793 .265 .0921 .0086 .0761 .0067 -.0301 -.0225 |
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H7 .896 .670 .142 .0654 .0360 .0561 -.0139 -.0308 .0170 |
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H8 .945 .672 .412 .0261 .0639 .0458 -.0046 -.0040 .0109 |
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S .243 .421 .25 .0221 .0091 .0307 .0004 -.0021 -.0019 |
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O1 .061 .402 .212 .0165 .0280 .0265 -.0046 -.0054 -.0006 |
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O2 .284 .557 .222 .0265 .0080 .0245 -.0059 .0033 -.0029 |
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O3 .339 .346 .083 .0286 .0137 .0231 .0021 .0090 .0013 |
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O4 .294 .382 .477 .0277 .0131 .0177 .0004 -.0021 .0019 |
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Bararite |
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Schlemper E O, Hamilton W C |
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Journal of Chemical Physics 45 (1966) 408-409 |
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On the structure of trigonal ammonium fluorosilicate |
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Locality: synthetic |
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_database_code_amcsd 0012988 |
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5.784 5.784 4.796 90 90 120 P-3m1 |
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atom x y z |
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NH4 1/3 2/3 .330 |
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Si 0 0 0 |
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F .139 -.139 .799 |
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