TlAlSiO4
	Kyono A, Kimata M, Shimizu M
	American Mineralogist 85 (2000) 1287-1293
	The crystal structure of TlAlSiO4: The role of inert pairs in exclusion
	of Tl from silicate minerals
	_database_code_amcsd 0002510
	5.4095 9.4232 8.2629 90 90 90.01 P2_1/n
	atom x y z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3)
	Tl .7502 .1891 .4973 .0428 .0260 .0328 .0008 -.0002 .0010
	Si .2503 .0765 .2052 .0236 .0231 .0231 .0002 -.0021 .0006
	Al .2490 .4168 .3082 .0106 .0106 .0140 .0021 .0001 -.0018
	O1 .2500 .0657 .0140 .0263 .0611 .0172 .0017 -.0015 -.0018
	O2 .2447 .2379 .2639 .0713 .0172 .0754 .0167 .0128 .0014
	O3 .0066 .9982 .2788 .0274 .0334 .0275 -.0034 .0020 -.0044
	O4 .4932 -.0012 .2824 .0198 .0368 .0202 .0131 .0022 .0012
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	Getchellite
	Kyono A, Kimata M
	American Mineralogist 89 (2004) 696-700
	Structural reinvestigation of getchellite As0.98Sb1.02S3.00
	_database_code_amcsd 0003539
	11.949 9.028 10.130 90 116.15 90 P2_1/a
	atom x y z occ Biso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
	AsM1 .1230 .3545 .1692 .31 2.61 .025 .028 .044 -.005 .013 .004
	SbM1 .1230 .3545 .1692 .69 2.61 .025 .028 .044 -.005 .013 .004
	AsM2 .2333 .7245 .1424 .94 2.30 .026 .022 .041 -.001 .017 -.000
	SbM2 .2333 .7245 .1424 .06 2.30 .026 .022 .041 -.001 .017 -.000
	AsM3 .4854 .4401 .3182 .48 2.40 .026 .021 .048 .000 .019 -.002
	SbM3 .4854 .4401 .3182 .52 2.40 .026 .021 .048 .000 .019 -.002
	AsM4 .8257 .5221 .4610 .22 2.65 .029 .026 .048 -.002 .019 -.001
	SbM4 .8257 .5221 .4610 .78 2.65 .029 .026 .048 -.002 .019 -.001
	S1 .0739 .6164 .1780 2.68 .022 .017 .064 -.005 .020 -.003
	S2 .2842 .3478 .4235 2.99 .035 .028 .059 -.003 .028 -.014
	S3 .3877 .7545 .3751 2.99 .039 .031 .032 .005 .005 -.017
	S4 .3171 .5197 .0899 2.55 .026 .030 .041 .002 .014 -.011
	S5 .4486 .1843 .2369 2.90 .039 .023 .055 -.012 .027 -.008
	S6 .6392 .4932 .2321 2.52 .031 .025 .039 -.006 .015 -.003
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	Stibnite
	Kyono A, Kimata M
	American Mineralogist 89 (2004) 932-940
	Structural variations induced by difference of the inert pair effect
	in the stibnite-bismuthinite solid solution series (Sb,Bi)2S3
	Sample #1
	_database_code_amcsd 0003549
	11.282 3.8296 11.225 90 90 90 Pnma
	atom x y z Biso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
	Sb1 .47063 .25 .32602 1.22 .0193 .0106 .0164 0 -.0017 0
	Sb2 .35061 .75 .03603 1.53 .0181 .0169 .0230 0 .0044 0
	S1 .2922 .25 .1918 1.16 .0158 .0146 .0135 0 .0009 0
	S2 .5496 .75 .1231 1.20 .0165 .0126 .0166 0 .0016 0
	S3 .3748 .75 .4388 1.24 .0219 .0114 .0137 0 -.0028 0
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	Stibnite
	Kyono A, Kimata M
	American Mineralogist 89 (2004) 932-940
	Structural variations induced by difference of the inert pair effect
	in the stibnite-bismuthinite solid solution series (Sb,Bi)2S3
	Sample #2
	_database_code_amcsd 0003550
	11.311 3.8389 11.223 90 90 90 Pnma
	atom x y z Biso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
	Sb1 .47061 .25 .32595 1.449 .0216 .0147 .0187 0 .0017 0
	Sb2 .35059 .75 .03602 1.755 .0210 .0208 .0249 0 -.0043 0
	S1 .29214 .25 .19181 1.39 .0204 .0169 .0155 0 -.0011 0
	S2 .5498 .75 .1230 1.46 .0209 .0158 .0186 0 -.0023 0
	S3 .3751 .75 .4389 1.45 .0228 .0161 .0162 0 .0031 0
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	Stibnite
	Kyono A, Kimata M
	American Mineralogist 89 (2004) 932-940
	Structural variations induced by difference of the inert pair effect
	in the stibnite-bismuthinite solid solution series (Sb,Bi)2S3
	Sample #3
	_database_code_amcsd 0003551
	11.2845 3.8220 11.203 90 90 90 Pnma
	atom x y z Biso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
	Sb1 .47058 .25 .32599 1.53 .0230 .0173 .0179 0 .0018 0
	Sb2 .35060 .75 .03600 1.82 .0226 .0230 .0236 0 -.0044 0
	S1 .2918 .25 .1919 1.49 .025 .018 .0137 0 -.0014 0
	S2 .5496 .75 .1229 1.56 .024 .017 .0184 0 -.0013 0
	S3 .3754 .75 .4389 1.50 .025 .017 .0146 0 .0022 0
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	Stibnite
	Kyono A, Kimata M
	American Mineralogist 89 (2004) 932-940
	Structural variations induced by difference of the inert pair effect
	in the stibnite-bismuthinite solid solution series (Sb,Bi)2S3
	Sample #4
	_database_code_amcsd 0003552
	11.3197 3.8332 11.2330 90 90 90 Pnma
	atom x y z Biso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
	Sb1 .47065 .25 .32599 1.279 .0181 .0133 .0172 0 .00181 0
	Sb2 .35054 .75 .03603 1.587 .0166 .0197 .0240 0 -.00447 0
	S1 .29215 .25 .19193 1.27 .0168 .0172 .0144 0 -.0011 0
	S2 .54969 .75 .12291 1.27 .0157 .0156 .0169 0 -.0015 0
	S3 .37495 .75 .43873 1.28 .0200 .0144 .0143 0 .0024 0
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	Stibnite
	Kyono A, Kimata M
	American Mineralogist 89 (2004) 932-940
	Structural variations induced by difference of the inert pair effect
	in the stibnite-bismuthinite solid solution series (Sb,Bi)2S3
	Sample: Sb1.935Bi.065S3
	_database_code_amcsd 0003553
	11.3122 3.8428 11.221 90 90 90 Pnma
	atom x y z occ Biso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
	Sb1 .47149 .25 .32601 .964 1.406 .0207 .0148 .0180 0 -.0017 0
	Bi1 .47149 .25 .32601 .036 1.406 .0207 .0148 .0180 0 -.0017 0
	Sb2 .34992 .75 .03608 .972 1.728 .0190 .0216 .0251 0 .0043 0
	Bi2 .34992 .75 .03608 .028 1.728 .0190 .0216 .0251 0 .0043 0
	S1 .2918 .25 .1919 1.35 .0193 .0173 .0148 0 .0010 0
	S2 .5496 .75 .1231 1.32 .0167 .0159 .0176 0 .0018 0
	S3 .3751 .75 .4388 1.32 .0200 .0156 .0147 0 -.0018 0
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	Stibnite
	Kyono A, Kimata M
	American Mineralogist 89 (2004) 932-940
	Structural variations induced by difference of the inert pair effect
	in the stibnite-bismuthinite solid solution series (Sb,Bi)2S3
	Sample: Sb1.637Bi.363S3
	_database_code_amcsd 0003554
	11.274 3.8739 11.160 90 90 90 Pnma
	atom x y z occ Biso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
	Sb1 .47560 .25 .32610 .796 2.11 .0244 .0269 .0288 0 .0012 0
	Bi1 .47560 .25 .32610 .204 2.11 .0244 .0269 .0288 0 .0012 0
	Sb2 .34720 .75 .03520 .840 2.30 .0188 .0322 .0365 0 -.0021 0
	Bi2 .34720 .75 .03520 .160 2.30 .0188 .0322 .0365 0 -.0021 0
	S1 .2898 .25 .1925 2.07 .020 .027 .031 0 -.001 0
	S2 .5491 .75 .1252 2.28 .020 .037 .029 0 -.000 0
	S3 .3756 .75 .4396 2.33 .023 .035 .031 0 .002 0
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	Stibnite
	Kyono A, Kimata M
	American Mineralogist 89 (2004) 932-940
	Structural variations induced by difference of the inert pair effect
	in the stibnite-bismuthinite solid solution series (Sb,Bi)2S3
	Sample: Sb1.483Bi.517S3
	_database_code_amcsd 0003555
	11.318 3.883 11.226 90 90 90 Pnma
	atom x y z occ Biso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
	Sb1 .47440 .25 .32590 .698 2.48 .0270 .0283 .0390 0 .0020 0
	Bi1 .47440 .25 .32590 .302 2.48 .0270 .0283 .0390 0 .0020 0
	Sb2 .34790 .75 .03550 .786 2.55 .0202 .0325 .044 0 -.0028 0
	Bi2 .34790 .75 .03550 .214 2.55 .0202 .0325 .044 0 -.0028 0
	S1 .2913 .25 .1924 1.9 .013 .026 .033 0 -.001 0
	S2 .5492 .75 .1250 1.7 .013 .023 .028 0 -.003 0
	S3 .3754 .75 .4395 2.0 .020 .027 .031 0 .002 0
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	Stibnite
	Kyono A, Kimata M
	American Mineralogist 89 (2004) 932-940
	Structural variations induced by difference of the inert pair effect
	in the stibnite-bismuthinite solid solution series (Sb,Bi)2S3
	Sample: Sb1.463Bi.537S3
	_database_code_amcsd 0003556
	11.309 3.871 11.1876 90 90 90 Pnma
	atom x y z occ Biso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
	Sb1 .47430 .25 .32630 .702 1.85 .0262 .0210 .0232 0 .0016 0
	Bi1 .47430 .25 .32630 .298 1.85 .0262 .0210 .0232 0 .0016 0
	Sb2 .34820 .75 .03520 .762 2.04 .0203 .0259 .0312 0 -.0028 0
	Bi2 .34820 .75 .03520 .238 2.04 .0203 .0259 .0312 0 -.0028 0
	S1 .2908 .25 .1926 1.40 .018 .018 .017 0 -.000 0
	S2 .5492 .75 .1237 1.41 .017 .017 .019 0 -.004 0
	S3 .3755 .75 .4395 1.44 .020 .019 .015 0 .002 0
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	Stibnite
	Kyono A, Kimata M
	American Mineralogist 89 (2004) 932-940
	Structural variations induced by difference of the inert pair effect
	in the stibnite-bismuthinite solid solution series (Sb,Bi)2S3
	Sample: Sb1.426Bi.574S3
	_database_code_amcsd 0003557
	11.318 3.8872 11.228 90 90 90 Pnma
	atom x y z occ Biso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
	Sb1 .47530 .25 .32590 .684 2.00 .0345 .0196 .0219 0 -.0022 0
	Bi1 .47530 .25 .32590 .316 2.00 .0345 .0196 .0219 0 -.0022 0
	Sb2 .34720 .75 .03490 .743 2.16 .0289 .0244 .0286 0 .0027 0
	Bi2 .34720 .75 .03490 .257 2.16 .0289 .0244 .0286 0 .0027 0
	S1 .2907 .25 .1924 1.75 .028 .021 .017 0 .004 0
	S2 .5493 .75 .1243 1.85 .027 .023 .021 0 .002 0
	S3 .3754 .75 .4395 1.89 .028 .025 .019 0 -.005 0
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	Bismuthinite
	Kyono A, Kimata M
	American Mineralogist 89 (2004) 932-940
	Structural variations induced by difference of the inert pair effect
	in the stibnite-bismuthinite solid solution series (Sb,Bi)2S3
	Sample: Sb.910Bi1.090S3
	_database_code_amcsd 0003558
	11.256 3.8966 11.205 90 90 90 Pnma
	atom x y z occ Biso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
	Sb1 .47868 .25 .32581 .426 1.76 .0289 .0189 .0189 0 .0019 0
	Bi1 .47868 .25 .32581 .574 1.76 .0289 .0189 .0189 0 .0019 0
	Sb2 .34476 .75 .03390 .484 1.83 .0213 .0229 .0253 0 -.0022 0
	Bi2 .34476 .75 .03390 .516 1.83 .0213 .0229 .0253 0 -.0022 0
	S1 .2872 .25 .1929 1.35 .018 .019 .014 0 -.005 0
	S2 .5491 .75 .1276 1.35 .016 .020 .015 0 .001 0
	S3 .3746 .75 .4410 1.51 .022 .019 .017 0 .008 0
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	Bismuthinite
	Kyono A, Kimata M
	American Mineralogist 89 (2004) 932-940
	Structural variations induced by difference of the inert pair effect
	in the stibnite-bismuthinite solid solution series (Sb,Bi)2S3
	Sample: Sb0.387Bi1.613S3
	_database_code_amcsd 0003559
	11.336 3.9562 11.186 90 90 90 Pnma
	atom x y z occ Biso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
	Sb1 .48158 .25 .32569 .178 1.71 .0307 .0154 .0190 0 .0023 0
	Bi1 .48158 .25 .32569 .822 1.71 .0307 .0154 .0190 0 .0023 0
	Sb2 .34232 .75 .03411 .210 1.82 .0256 .0199 .0236 0 -.0011 0
	Bi2 .34232 .75 .03411 .790 1.82 .0256 .0199 .0236 0 -.0011 0
	S1 .2850 .25 .1939 1.30 .024 .015 .011 0 -.003 0
	S2 .5495 .75 .1287 1.37 .021 .016 .015 0 -.003 0
	S3 .3756 .75 .4415 1.60 .028 .020 .014 0 .001 0
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	Bismuthinite
	Kyono A, Kimata M
	American Mineralogist 89 (2004) 932-940
	Structural variations induced by difference of the inert pair effect
	in the stibnite-bismuthinite solid solution series (Sb,Bi)2S3
	Sample: Sb0.362Bi1.638S3
	_database_code_amcsd 0003560
	11.310 3.9526 11.119 90 90 90 Pnma
	atom x y z occ Biso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
	Sb1 .48127 .25 .32580 .166 1.38 .0184 .0145 .0194 0 .0029 0
	Bi1 .48127 .25 .32580 .834 1.38 .0184 .0145 .0194 0 .0029 0
	Sb2 .34257 .75 .03429 .196 1.49 .0131 .0194 .0240 0 -.0017 0
	Bi2 .34257 .75 .03429 .804 1.49 .0131 .0194 .0240 0 -.0017 0
	S1 .2862 .25 .1931 0.96 .007 .016 .014 0 .001 0
	S2 .5494 .75 .1275 1.04 .011 .016 .013 0 .000 0
	S3 .3762 .75 .4411 1.14 .011 .019 .014 0 .002 0
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	Bismuthinite
	Kyono A, Kimata M
	American Mineralogist 89 (2004) 932-940
	Structural variations induced by difference of the inert pair effect
	in the stibnite-bismuthinite solid solution series (Sb,Bi)2S3
	Sample: Sb0.320Bi1.680S3
	_database_code_amcsd 0003561
	11.3180 3.9547 11.1631 90 90 90 Pnma
	atom x y z occ Biso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
	Sb1 .48165 .25 .32575 .144 1.310 .0198 .0136 .0163 0 .0027 0
	Bi1 .48165 .25 .32575 .856 1.310 .0198 .0136 .0163 0 .0027 0
	Sb2 .34226 .75 .03421 .176 1.396 .0146 .0178 .0206 0 -.0014 0
	Bi2 .34226 .75 .03421 .824 1.396 .0146 .0178 .0206 0 -.0014 0
	S1 .2850 .25 .1937 .96 .0122 .0158 .0086 0 -.0018 0
	S2 .5496 .75 .1279 .89 .0130 .0123 .0085 0 .0015 0
	S3 .3759 .75 .4414 1.08 .0143 .0161 .0107 0 .0020 0
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	Bismuthinite
	Kyono A, Kimata M
	American Mineralogist 89 (2004) 932-940
	Structural variations induced by difference of the inert pair effect
	in the stibnite-bismuthinite solid solution series (Sb,Bi)2S3
	Sample #1
	_database_code_amcsd 0003562
	11.316 3.9709 11.178 90 90 90 Pnma
	atom x y z Biso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
	Bi1 .48339 .25 .32581 1.46 .0215 .0164 .0175 0 -.0034 0
	Bi2 .34069 .75 .03429 1.58 .0184 .0213 .0204 0 .0012 0
	S1 .2854 .25 .1941 1.12 .016 .013 .013 0 -.002 0
	S2 .5500 .75 .1284 1.32 .018 .019 .014 0 .001 0
	S3 .3756 .75 .4423 1.27 .017 .018 .013 0 -.002 0
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	Bismuthinite
	Kyono A, Kimata M
	American Mineralogist 89 (2004) 932-940
	Structural variations induced by difference of the inert pair effect
	in the stibnite-bismuthinite solid solution series (Sb,Bi)2S3
	Sample #2
	_database_code_amcsd 0003563
	11.345 3.994 11.193 90 90 90 Pnma
	atom x y z Biso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
	Bi1 .4835 .25 .3257 1.47 .0199 .0150 .0208 0 .0040 0
	Bi2 .3407 .75 .0339 1.50 .0158 .0192 .0221 0 -.0018 0
	S1 .2835 .25 .1943 1.1 .013 .016 .013 0 -.004 0
	S2 .5495 .75 .1286 1.2 .017 .015 .014 0 .003 0
	S3 .3767 .75 .4414 1.0 .012 .016 .009 0 .003 0
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	Bismuthinite
	Kyono A, Kimata M
	American Mineralogist 89 (2004) 932-940
	Structural variations induced by difference of the inert pair effect
	in the stibnite-bismuthinite solid solution series (Sb,Bi)2S3
	Sample #3
	_database_code_amcsd 0003564
	11.3540 3.9911 11.188 90 90 90 Pnma
	atom x y z Biso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
	Bi1 .4833 .25 .3256 1.30 .0216 .0107 .0172 0 -.0023 0
	Bi2 .3408 .75 .0341 1.42 .0192 .0150 .0199 0 .0012 0
	S1 .2829 .25 .1920 .9 .014 .016 .003 0 .004 0
	S2 .5492 .75 .1287 .9 .010 .012 .014 0 -.003 0
	S3 .3752 .75 .4425 .8 .011 .014 .005 0 -.001 0
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	Chalcostibite
	Kyono A, Kimata M
	American Mineralogist 90 (2005) 162-165
	Crystal structures of chalcostibite (CuSbS2) and emplectite (CuBiS2): Structural
	relationship of stereochemical activity between chalcostibite and emplectite
	_database_code_amcsd 0003673
	6.018 3.7958 14.495 90 90 90 Pnma
	atom x y z Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
	Cu .7478 .75 .1724 .0300 .0308 .0312 .0281 0 .0010 0
	Sb .2260 .25 .06333 .0241 .0249 .0243 .0229 0 -.0011 0
	S1 .6221 .25 .0950 .0229 .0222 .0242 .0225 0 .0004 0
	S2 .1294 .75 .1756 .0231 .0251 .0245 .0197 0 -.0001 0
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	Emplectite
	Kyono A, Kimata M
	American Mineralogist 90 (2005) 162-165
	Crystal structures of chalcostibite (CuSbS2) and emplectite (CuBiS2): Structural
	relationship of stereochemical activity between chalcostibite and emplectite
	_database_code_amcsd 0003674
	6.134 3.9111 14.548 90 90 90 Pnma
	atom x y z Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
	Cu .7508 .75 .1721 .0322 .0274 .0354 .0338 0 .0006 0
	Bi .2315 .25 .06294 .0271 .0250 .0270 .0293 0 -.0009 0
	S1 .6353 .25 .0976 .0271 .0268 .0273 .0271 0 .0027 0
	S2 .1261 .75 .1774 .0263 .0225 .0271 .0292 0 -.0004 0
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	Realgar
	Kyono A, Kimata M, Hatta T
	American Mineralogist 90 (2005) 1563-1570
	Light-induced degradation dynamics in realgar: in situ structural investigation
	using single crystal X-ray diffraction and X-ray photoelectron spectroscopy
	Sample: Getchell mine, Nevada; t = 0 hours
	Note: space group corrected
	_database_code_amcsd 0003933
	9.327 13.563 6.590 90 106.46 90 P2_1/n
	atom x y z Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
	As1 .1211 -.0206 .7635 .0418 .0426 .0373 .0456 -.0045 .0125 -.0034
	As2 .4240 .1388 .8562 .0406 .0371 .0378 .0488 -.0020 .0154 .0005
	As3 .3208 .1264 .1780 .0405 .0390 .0429 .0397 -.0005 .0111 -.0030
	As4 .0395 .1609 .7147 .0429 .0370 .0427 .0481 .0047 .0106 .0020
	S1 .3440 -.0064 .7007 .0426 .0454 .0383 .0475 .0054 .0190 -.0024
	S2 .2138 -.0234 .1147 .0426 .0441 .0393 .0463 -.0018 .0157 .0042
	S3 .2380 .2261 .6393 .0440 .0494 .0381 .0467 .0032 .0172 .0080
	S4 .1071 .2103 .0522 .0445 .0441 .0476 .0456 .0073 .0189 -.0017
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	Realgar
	Kyono A, Kimata M, Hatta T
	American Mineralogist 90 (2005) 1563-1570
	Light-induced degradation dynamics in realgar: in situ structural investigation
	using single crystal X-ray diffraction and X-ray photoelectron spectroscopy
	Sample: Getchell mine, Nevada; t = 6 hours
	Note: space group corrected
	_database_code_amcsd 0003934
	9.343 13.561 6.580 90 106.10 90 P2_1/n
	atom x y z Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
	As1 .1229 -.0209 .7640 .0456 .0473 .0386 .0483 -.0050 .0089 -.0051
	As2 .4234 .1392 .8548 .0451 .0423 .0383 .0567 -.0034 .0172 .0027
	As3 .3206 .1268 .1761 .0452 .0469 .0457 .0425 -.0019 .0115 -.0043
	As4 .0406 .1607 .7153 .0479 .0453 .0458 .0502 .0047 .0092 .0028
	S1 .3461 -.0062 .7033 .0475 .0533 .0418 .0508 .0047 .0200 .0066
	S2 .2138 -.0225 .1146 .0458 .0479 .0386 .0469 -.0021 .0066 .0049
	S3 .2397 .2246 .6399 .0507 .0585 .0396 .0563 .0053 .0196 .0101
	S4 .1068 .2098 .0494 .0494 .0502 .0455 .0540 .0110 .0173 -.0049
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	Realgar
	Kyono A, Kimata M, Hatta T
	American Mineralogist 90 (2005) 1563-1570
	Light-induced degradation dynamics in realgar: in situ structural investigation
	using single crystal X-ray diffraction and X-ray photoelectron spectroscopy
	Sample: Getchell mine, Nevada; t = 12 hours
	Note: space group corrected
	_database_code_amcsd 0003935
	9.360 13.573 6.590 90 105.71 90 P2_1/n
	atom x y z Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
	As1 .1241 -.0206 .7649 .0598 .0627 .0500 .0652 -.0071 .0149 -.0033
	As2 .4235 .1386 .8541 .0565 .0500 .0463 .0753 .0020 .0206 .0032
	As3 .3206 .1266 .1760 .0554 .0548 .0558 .0551 -.0047 .0142 -.0069
	As4 .0415 .1599 .7152 .0595 .0553 .0552 .0635 .0035 .0082 .0039
	S1 .3465 -.0057 .7041 .0588 .0597 .0499 .0710 .0042 .0251 .0034
	S2 .2129 -.0219 .1141 .0568 .0591 .0535 .0611 .0030 .0222 .0057
	S3 .2394 .2256 .6438 .0650 .0790 .0442 .0683 .0061 .0139 .0107
	S4 .1065 .2105 .0466 .0656 .0632 .0575 .0773 .0087 .0213 -.0044
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	Realgar
	Kyono A, Kimata M, Hatta T
	American Mineralogist 90 (2005) 1563-1570
	Light-induced degradation dynamics in realgar: in situ structural investigation
	using single crystal X-ray diffraction and X-ray photoelectron spectroscopy
	Sample: Getchell mine, Nevada; t = 18 hours
	Note: space group corrected
	_database_code_amcsd 0003936
	9.380 13.569 6.593 90 105.55 90 P2_1/n
	atom x y z Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
	As1 .1254 -.0205 .7660 .0653 .0711 .0530 .0725 -.0081 .0206 -.0055
	As2 .4229 .1392 .8517 .0628 .0557 .0567 .0812 .0017 .0272 .0024
	As3 .3197 .1267 .1735 .0646 .0590 .0647 .0721 -.0019 .0212 -.0012
	As4 .0412 .1597 .7151 .0687 .0580 .0660 .0802 .0026 .0154 .0034
	S1 .3459 -.0058 .6994 .0680 .0662 .0603 .0833 .0113 .0298 .0019
	S2 .2126 -.0221 .1123 .0692 .0546 .0627 .0948 .0002 .0278 -.0007
	S3 .2388 .2248 .6421 .0777 .0704 .0670 .0927 .0090 .0165 .0251
	S4 .1079 .2110 .0484 .0818 .0747 .0627 .1132 .0174 .0344 -.0206
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	Realgar
	Kyono A, Kimata M, Hatta T
	American Mineralogist 90 (2005) 1563-1570
	Light-induced degradation dynamics in realgar: in situ structural investigation
	using single crystal X-ray diffraction and X-ray photoelectron spectroscopy
	Sample: Getchell mine, Nevada; t = 24 hours
	Note: space group corrected
	_database_code_amcsd 0003937
	9.385 13.570 6.600 90 105.36 90 P2_1/n
	atom x y z Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
	As1 .1252 -.0207 .7617 .0760 .0884 .0645 .0732 .0010 .0180 -.0036
	As2 .4248 .1390 .8502 .0673 .0785 .0532 .0750 .0050 .0288 .0032
	As3 .3211 .1275 .1714 .0608 .0629 .0648 .0544 .0045 .0149 -.0075
	As4 .0379 .1594 .7147 .0795 .0749 .0841 .0825 .0075 .0260 .0031
	S1 .3465 -.0072 .7044 .0680 .0880 .0408 .0788 -.0368 .0282 .0023
	S2 .2131 -.0246 .1126 .0872 .1401 .0550 .0717 .0434 .0371 .0124
	S3 .2416 .2263 .6439 .0706 .0865 .0541 .0700 -.0048 .0189 -.0083
	S4 .1081 .2121 .0342 .0793 .0942 .0764 .0685 -.0018 .0236 .0027
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	Guanacoite
	Kyono A
	American Mineralogist 93 (2008) 501-507
	Compositional variability and crystal structural features of guanacoite
	Locality: El Guanaco mine, Chile
	_database_code_amcsd 0004532
	5.459 16.808 6.917 90 100.44 90 P2_1/c
	atom x y z occ Biso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
	CuM1 0 0 0 .168 .62 .0071 .0069 .0096 .0002 .0015 .0014
	MgM1 0 0 0 .832 .62 .0071 .0069 .0096 .0002 .0015 .0014
	CuM2 .48881 .06213 .81095 .851 .197 .0013 .0009 .0050 .0004 -.0000 .0000
	MgM2 .48881 .06213 .81095 .149 .197 .0013 .0009 .0050 .0004 -.0000 .0000
	MgM3 -.03802 .12874 .65934 .38 .0040 .0039 .0064 .0000 .0010 .0004
	As .37842 .11681 .33403 .418 .0055 .0042 .0061 .0002 .0009 -.0002
	O1 .3393 .0421 .1656 .67 .011 .005 .009 .001 -.000 -.0021
	O2 .6132 .0955 .5184 .67 .007 .009 .008 .001 .001 .001
	O3 .1097 .1343 .4122 .73 .008 .011 .010 -.000 .004 .002
	O4 .4346 .1985 .2044 .67 .009 .007 .010 -.001 .002 .001
	O5 .1522 .0220 .7471 .56 .006 .005 .011 -.0017 .002 -.0011
	O6 .8201 .1040 .9153 .60 .007 .008 .008 .0003 .0004 -.0008
	O7 .3134 .1671 .8332 .60 .008 .005 .009 .0010 -.001 .0022
	O8 .1253 -.2494 .3338 .75 .009 .009 .011 .001 .002 .001
	H1 -.002 .006 .707 1.500
	H2 .884 .146 .003 1.500
	H3 .338 .177 .972 1.500
	H4 .359 .214 .768 1.500
	H5 .993 .2910 .198 1.500
	H6 .713 .2702 .170 1.500
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	Realgar
	Kyono A
	American Mineralogist 94 (2009) 451-460
	Molecular conformation and anion configuration variations for As4S4 and As4Se4
	in an anion-substituted solid solution
	Locality: synthetic
	Note: S1Se0-2
	_database_code_amcsd 0004856
	9.3334 13.5780 6.6006 90 106.499 90 P2_1/n
	atom x y z Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
	As1 .12100 -.02072 .76335 .02366 .02444 .02287 .02291 -.00408 .00547 -.00333
	As2 .42374 .13896 .85628 .02327 .01995 .02396 .02782 -.00092 .00992 .00157
	As3 .32096 .12643 .17791 .02311 .02156 .02803 .01906 -.00120 .00464 -.00353
	As4 .03926 .16103 .71451 .02499 .02051 .02792 .02513 .00576 .00418 .00232
	SX1 .34415 -.00626 .70090 .02560 .0276 .0248 .0273 .0032 .0123 -.0033
	SX2 .21431 -.02341 .11564 .02522 .0256 .0275 .0231 -.0026 .0080 .0043
	SX3 .23868 .22617 .63965 .02757 .0320 .0239 .0286 .0032 .0115 .0079
	SX4 .10680 .20995 .05213 .02857 .0272 .0314 .0299 .0062 .0125 -.0056
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	Realgar
	Kyono A
	American Mineralogist 94 (2009) 451-460
	Molecular conformation and anion configuration variations for As4S4 and As4Se4
	in an anion-substituted solid solution
	Locality: synthetic
	Note: S1Se0-3
	_database_code_amcsd 0004857
	9.3420 13.5666 6.5961 90 106.531 90 P2_1/n
	atom x y z Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
	As1 .12116 -.02074 .76347 .02617 .0312 .0222 .0236 -.00410 .0054 -.0033
	As2 .42373 .13898 .85626 .02567 .0263 .0236 .0282 -.00106 .0095 .0015
	As3 .32093 .12655 .17794 .02568 .0286 .0280 .0190 -.00135 .00442 -.0034
	As4 .03945 .16103 .71478 .02791 .0273 .0285 .0257 .00523 .0040 .0024
	SX1 .34460 -.00606 .7011 .0282 .0355 .0256 .0262 .0042 .0129 -.0028
	SX2 .21424 -.02336 .1158 .0275 .0319 .0264 .0238 -.0018 .0075 .0040
	SX3 .23877 .22625 .6396 .0300 .0384 .0238 .0292 .0031 .0115 .0081
	SX4 .10681 .20989 .0519 .0314 .0335 .0312 .0309 .0065 .0114 -.0056
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	Realgar
	Kyono A
	American Mineralogist 94 (2009) 451-460
	Molecular conformation and anion configuration variations for As4S4 and As4Se4
	in an anion-substituted solid solution
	Locality: synthetic
	Note: S1Se0-4
	_database_code_amcsd 0004858
	9.3389 13.5871 6.5981 90 106.500 90 P2_1/n
	atom x y z Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
	As1 .12097 -.02074 .76336 .02475 .0258 .0225 .0244 -.0037 .0046 -.0030
	As2 .42379 .13895 .85640 .02436 .0210 .0236 .0295 -.0010 .0087 .0015
	As3 .32100 .12646 .17807 .02420 .0231 .0273 .0207 -.0012 .0038 -.0034
	As4 .03937 .16109 .71454 .02637 .0220 .0270 .0275 .0054 .0026 .0020
	SX1 .34449 -.00622 .7010 .0269 .0307 .0251 .0270 .0033 .0120 -.0029
	SX2 .21412 -.02339 .1156 .0260 .0278 .0257 .0245 -.0025 .0073 .0041
	SX3 .23878 .22609 .6395 .0293 .0328 .0248 .0308 .0032 .0103 .0086
	SX4 .10658 .20990 .0522 .0308 .0290 .0318 .0338 .0060 .0126 -.0057
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	Realgar
	Kyono A
	American Mineralogist 94 (2009) 451-460
	Molecular conformation and anion configuration variations for As4S4 and As4Se4
	in an anion-substituted solid solution
	Locality: synthetic
	Note: S1Se0-5
	_database_code_amcsd 0004859
	9.3453 13.5885 6.5973 90 106.4598 90 P2_1/n
	atom x y z Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
	As1 .12128 -.02066 .76357 .02575 .0245 .02292 .0284 -.00402 .00510 -.00333
	As2 .42386 .13900 .85648 .02558 .0200 .0244 .0336 -.00130 .00939 .00158
	As3 .32100 .12653 .17798 .02519 .0217 .0285 .0239 -.00149 .00429 -.00365
	As4 .03947 .16105 .71471 .02745 .0208 .0286 .0304 .00554 .00306 .00221
	SX1 .34465 -.00601 .70108 .0280 .0293 .0253 .0318 .0034 .0129 -.0037
	SX2 .21438 -.02321 .11636 .0271 .0255 .0273 .0279 -.0024 .0068 .0050
	SX3 .23897 .22620 .63959 .0304 .0324 .0246 .0351 .0030 .0112 .0076
	SX4 .10710 .20997 .05235 .0309 .0277 .0317 .0349 .0062 .0114 -.0064
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	Realgar
	Kyono A
	American Mineralogist 94 (2009) 451-460
	Molecular conformation and anion configuration variations for As4S4 and As4Se4
	in an anion-substituted solid solution
	Locality: synthetic
	Note: S1Se1-1
	_database_code_amcsd 0004860
	9.4342 13.6374 6.6443 90 106.523 90 P2_1/n
	atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
	As1 .11910 -.01993 .76060 .0285 .0299 .0267 .0279 -.0041 .0064 -.0038
	As2 .42416 .13982 .85844 .0284 .0251 .0294 .0320 -.0006 .0103 .0011
	As3 .32232 .12847 .17723 .0280 .0267 .0340 .0227 -.0016 .0063 -.0041
	As4 .03978 .16074 .71013 .0303 .0254 .0321 .0308 .0058 .0040 .0024
	SX1 .34373 -.00869 .69754 .616 .0329 .0353 .0312 .0337 .0036 .0119 -.0007
	SeX1 .34373 -.00869 .69754 .384 .0329 .0353 .0312 .0337 .0036 .0119 -.0007
	SX2 .21391 -.02487 .11851 .587 .0310 .0302 .0323 .0308 -.0011 .0094 .0024
	SeX2 .21391 -.02487 .11851 .413 .0310 .0302 .0323 .0308 -.0011 .0094 .0024
	SX3 .24040 .22833 .63979 .781 .0306 .0328 .0296 .0314 .0030 .0119 .0068
	SeX3 .24040 .22833 .63979 .219 .0306 .0328 .0296 .0314 .0030 .0119 .0068
	SX4 .10824 .21377 .05416 .666 .0333 .0312 .0369 .0338 .0034 .0126 -.0044
	SeX4 .10824 .21377 .05416 .334 .0333 .0312 .0369 .0338 .0034 .0126 -.0044
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	Realgar
	Kyono A
	American Mineralogist 94 (2009) 451-460
	Molecular conformation and anion configuration variations for As4S4 and As4Se4
	in an anion-substituted solid solution
	Locality: synthetic
	Note: S1Se1-3
	_database_code_amcsd 0004861
	9.4654 13.6771 6.6635 90 106.517 90 P2_1/n
	atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
	As1 .11780 -.01975 .75947 .0241 .0258 .0199 .0241 -.0039 .0033 -.0034
	As2 .42432 .14020 .85963 .0234 .0209 .0224 .0267 -.0004 .0064 .0010
	As3 .32290 .12921 .17647 .0232 .0229 .0272 .0177 -.0003 .0028 -.0035
	As4 .03955 .16072 .70840 .0257 .0228 .0247 .0261 .0054 .0011 .0031
	SX1 .34314 -.00928 .69695 .473 .0265 .0309 .0225 .0258 .0033 .0077 -.0003
	SeX1 .34314 -.00928 .69695 .527 .0265 .0309 .0225 .0258 .0033 .0077 -.0003
	SX2 .21363 -.02515 .11823 .407 .0261 .0248 .0263 .0265 -.0008 .0060 .0022
	SeX2 .21363 -.02515 .11823 .593 .0261 .0248 .0263 .0265 -.0008 .0060 .0022
	SX3 .24116 .22909 .64055 .623 .0281 .0310 .0235 .0288 .0027 .0067 .0053
	SeX3 .24116 .22909 .64055 .377 .0281 .0310 .0235 .0288 .0027 .0067 .0053
	SX4 .10916 .21469 .05508 .478 .0304 .0320 .0308 .0302 .0046 .0115 -.0034
	SeX4 .10916 .21469 .05508 .522 .0304 .0320 .0308 .0302 .0046 .0115 -.0034
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	Realgar
	Kyono A
	American Mineralogist 94 (2009) 451-460
	Molecular conformation and anion configuration variations for As4S4 and As4Se4
	in an anion-substituted solid solution
	Locality: synthetic
	Note: S1Se1-4
	_database_code_amcsd 0004862
	9.4602 13.6374 6.6556 90 106.4895 90 P2_1/n
	atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
	As1 .11901 -.02014 .76064 .0234 .0229 .0199 .0246 -.0034 .0017 -.0036
	As2 .42431 .13999 .85919 .0228 .0166 .0229 .0288 -.0001 .0061 .0010
	As3 .32226 .12879 .17684 .0227 .0203 .0272 .0190 -.0009 .0032 -.0037
	As4 .04005 .16074 .70973 .0248 .0191 .0245 .0270 .0053 .0003 .0025
	SX1 .34387 -.00855 .69768 .564 .0269 .0289 .0245 .0268 .0020 .0074 -.0003
	SeX1 .34387 -.00855 .69768 .436 .0269 .0289 .0245 .0268 .0020 .0074 -.0003
	SX2 .21419 -.02459 .11879 .537 .0243 .0221 .0251 .0256 -.0016 .0067 .0025
	SeX2 .21419 -.02459 .11879 .463 .0243 .0221 .0251 .0256 -.0016 .0067 .0025
	SX3 .24046 .22839 .63985 .728 .0269 .0264 .0227 .0299 .0010 .0054 .0060
	SeX3 .24046 .22839 .63985 .272 .0269 .0264 .0227 .0299 .0010 .0054 .0060
	SX4 .10821 .21374 .05413 .601 .0280 .0253 .0313 .0282 .0040 .0092 -.0044
	SeX4 .10821 .21374 .05413 .399 .0280 .0253 .0313 .0282 .0040 .0092 -.0044
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	Realgar
	Kyono A
	American Mineralogist 94 (2009) 451-460
	Molecular conformation and anion configuration variations for As4S4 and As4Se4
	in an anion-substituted solid solution
	Locality: synthetic
	Note: S1Se1-5
	_database_code_amcsd 0004863
	9.4424 13.6400 6.6537 90 106.506 90 P2_1/n
	atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
	As1 .11865 -.01991 .76043 .0247 .0273 .0208 .0240 -.0035 .0039 -.0038
	As2 .42448 .14011 .85911 .0242 .0215 .0236 .0275 -.0011 .0067 .0008
	As3 .32250 .12878 .17699 .0246 .0248 .0290 .0181 -.0004 .0033 -.0034
	As4 .03991 .16078 .70955 .0267 .0231 .0265 .0269 .0057 .0013 .0025
	SX1 .34334 -.00908 .69715 .533 .0295 .0350 .0258 .0280 .0027 .0095 -.0006
	SeX1 .34334 -.00908 .69715 .467 .0295 .0350 .0258 .0280 .0027 .0095 -.0006
	SX2 .21374 -.02504 .11834 .496 .0274 .0268 .0280 .0271 -.0022 .0072 .0026
	SeX2 .21374 -.02504 .11834 .504 .0274 .0268 .0280 .0271 -.0022 .0072 .0026
	SX3 .24062 .22855 .64001 .701 .0294 .0357 .0253 .0265 .0024 .0076 .0056
	SeX3 .24062 .22855 .64001 .299 .0294 .0357 .0253 .0265 .0024 .0076 .0056
	SX4 .10881 .21434 .05473 .560 .0320 .0323 .0344 .0301 .0043 .0102 -.0055
	SeX4 .10881 .21434 .05473 .440 .0320 .0323 .0344 .0301 .0043 .0102 -.0055
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	Realgar
	Kyono A
	American Mineralogist 94 (2009) 451-460
	Molecular conformation and anion configuration variations for As4S4 and As4Se4
	in an anion-substituted solid solution
	Locality: synthetic
	Note: S1Se1-6
	_database_code_amcsd 0004864
	9.4461 13.6429 6.6526 90 106.550 90 P2_1/n
	atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
	As1 .1191 -.02006 .7603 .0265 .0285 .0227 .0284 -.0040 .0085 -.0047
	As2 .42386 .14017 .8584 .0250 .0201 .0261 .0303 .0010 .0096 .0011
	As3 .3223 .12867 .1767 .0265 .0277 .0317 .0204 -.0011 .0075 -.0046
	As4 .04018 .16082 .7090 .0275 .0216 .0284 .0310 .0062 .0052 .0023
	SX1 .34335 -.00907 .69716 .561 .0296 .0309 .0273 .0321 .0049 .0117 -.0004
	SeX1 .34335 -.00907 .69716 .439 .0296 .0309 .0273 .0321 .0049 .0117 -.0004
	SX2 .21389 -.02489 .11849 .532 .0276 .0271 .0295 .0286 -.0028 .0119 .0012
	SeX2 .21389 -.02489 .11849 .468 .0276 .0271 .0295 .0286 -.0028 .0119 .0012
	SX3 .24057 .22850 .63996 .732 .0319 .040 .0248 .0323 .0017 .0114 .0074
	SeX3 .24057 .22850 .63996 .268 .0319 .040 .0248 .0323 .0017 .0114 .0074
	SX4 .10869 .21422 .05461 .605 .0304 .029 .0333 .0311 .0045 .0126 -.0061
	SeX4 .10869 .21422 .05461 .395 .0304 .029 .0333 .0311 .0045 .0126 -.0061
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	Realgar
	Kyono A
	American Mineralogist 94 (2009) 451-460
	Molecular conformation and anion configuration variations for As4S4 and As4Se4
	in an anion-substituted solid solution
	Locality: synthetic
	Note: S1Se1-7
	_database_code_amcsd 0004865
	9.4601 13.6323 6.6492 90 106.491 90 P2_1/n
	atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
	As1 .11901 -.02008 .76074 .0217 .0178 .0201 .0243 -.0036 .0013 -.0034
	As2 .42392 .14010 .85871 .0214 .0126 .0243 .0283 -.0009 .0070 .0003
	As3 .32214 .12866 .17684 .0218 .0156 .0284 .0194 -.0005 .0014 -.0028
	As4 .04006 .16066 .70982 .0237 .0141 .0259 .0279 .0047 .0008 .0023
	SX1 .34386 -.00856 .69767 .573 .0252 .0229 .0244 .0288 .0024 .0078 .0006
	SeX1 .34386 -.00856 .69767 .427 .0252 .0229 .0244 .0288 .0024 .0078 .0006
	SX2 .21413 -.02465 .11873 .522 .0255 .0181 .0291 .0288 -.0022 .0060 .0015
	SeX2 .21413 -.02465 .11873 .478 .0255 .0181 .0291 .0288 -.0022 .0060 .0015
	SX3 .24035 .22828 .63974 .714 .0269 .0243 .0257 .0304 .0021 .0073 .0049
	SeX3 .24035 .22828 .63974 .286 .0269 .0243 .0257 .0304 .0021 .0073 .0049
	SX4 .10798 .21351 .05390 .601 .0279 .0199 .0336 .0319 .0041 .0100 -.0056
	SeX4 .10798 .21351 .05390 .399 .0279 .0199 .0336 .0319 .0041 .0100 -.0056
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	Realgar
	Kyono A
	American Mineralogist 94 (2009) 451-460
	Molecular conformation and anion configuration variations for As4S4 and As4Se4
	in an anion-substituted solid solution
	Locality: synthetic
	Note: S1Se1-8
	_database_code_amcsd 0004866
	9.446 13.629 6.6496 90 106.426 90 P2_1/n
	atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
	As1 .11894 -.02002 .7605 .0295 .0301 .0222 .0352 -.0036 .0075 -.0030
	As2 .42399 .14009 .8589 .0294 .0256 .0254 .0385 -.0006 .0114 .0005
	As3 .32211 .12871 .1770 .0293 .0278 .0298 .0292 -.0008 .0063 -.0036
	As4 .03995 .16068 .7096 .0314 .0266 .0271 .0377 .0063 .0048 .0027
	SX1 .34372 -.00870 .69753 .536 .0361 .0405 .0282 .0411 .0029 .0139 .0003
	SeX1 .34372 -.00870 .69753 .464 .0361 .0405 .0282 .0411 .0029 .0139 .0003
	SX2 .21432 -.02446 .11892 .534 .0319 .0311 .0285 .0366 -.0020 .0104 .0036
	SeX2 .21432 -.02446 .11892 .466 .0319 .0311 .0285 .0366 -.0020 .0104 .0036
	SX3 .24009 .22802 .63949 .737 .0329 .0372 .0231 .0373 .0005 .0087 .0046
	SeX3 .24009 .22802 .63949 .263 .0329 .0372 .0231 .0373 .0005 .0087 .0046
	SX4 .10808 .21361 .05400 .632 .0329 .0288 .0322 .0405 .0030 .0140 -.0043
	SeX4 .10808 .21361 .05400 .368 .0329 .0288 .0322 .0405 .0030 .0140 -.0043
	Download AMC data (View Text File) Download CIF data (View Text File) Download diffraction data (View Text File) View JMOL 3-D Structure
	Realgar
	Kyono A
	American Mineralogist 94 (2009) 451-460
	Molecular conformation and anion configuration variations for As4S4 and As4Se4
	in an anion-substituted solid solution
	Locality: synthetic
	Note: S1Se1-9
	_database_code_amcsd 0004867
	9.4598 13.6531 6.6604 90 106.511 90 P2_1/n
	atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
	As1 .11870 -.02011 .76043 .0232 .0226 .0184 .0267 -.0035 .0043 -.0033
	As2 .42388 .14016 .85908 .0227 .0173 .0216 .0300 -.0008 .0082 .0014
	As3 .32225 .12888 .17682 .0225 .0192 .0257 .0206 -.0006 .0024 -.0032
	As4 .03976 .16076 .70932 .0251 .0184 .0237 .0297 .0057 .0015 .0025
	SX1 .34372 -.00870 .69753 .547 .0266 .0283 .0227 .0294 .0028 .0091 -.0002
	SeX1 .34372 -.00870 .69753 .453 .0266 .0283 .0227 .0294 .0028 .0091 -.0002
	SX2 .21361 -.02517 .11821 .509 .0252 .0220 .0250 .0281 -.0017 .0064 .0019
	SeX2 .21361 -.02517 .11821 .491 .0252 .0220 .0250 .0281 -.0017 .0064 .0019
	SX3 .24065 .22858 .64004 .701 .0279 .0287 .0233 .0318 .0038 .0087 .0062
	SeX3 .24065 .22858 .64004 .299 .0279 .0287 .0233 .0318 .0038 .0087 .0062
	SX4 .10840 .21393 .05432 .593 .0276 .0228 .0309 .0300 .0041 .0089 -.0040
	SeX4 .10840 .21393 .05432 .407 .0276 .0228 .0309 .0300 .0041 .0089 -.0040
	Download AMC data (View Text File) Download CIF data (View Text File) Download diffraction data (View Text File) View JMOL 3-D Structure
	Realgar
	Kyono A
	American Mineralogist 94 (2009) 451-460
	Molecular conformation and anion configuration variations for As4S4 and As4Se4
	in an anion-substituted solid solution
	Locality: synthetic
	Note: S1Se1-10
	_database_code_amcsd 0004868
	9.4725 13.6493 6.6579 90 106.542 90 P2_1/n
	atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
	As1 .11861 -.01982 .75985 .0251 .0266 .0209 .0256 -.0029 .0041 -.0037
	As2 .42447 .14003 .85965 .0246 .0192 .0260 .0292 .0005 .0080 .0005
	As3 .32226 .12898 .17667 .0248 .0218 .0307 .0200 -.0009 .0030 -.0038
	As4 .03993 .16075 .70928 .0265 .0187 .0280 .0286 .0053 -.0000 .0020
	SX1 .34363 -.00879 .69744 .527 .0282 .0289 .0253 .0299 .0034 .0075 .0004
	SeX1 .34363 -.00879 .69744 .473 .0282 .0289 .0253 .0299 .0034 .0075 .0004
	SX2 .21415 -.02463 .11875 .476 .0274 .0232 .0291 .0295 -.0018 .0073 .0016
	SeX2 .21415 -.02463 .11875 .524 .0274 .0232 .0291 .0295 -.0018 .0073 .0016
	SX3 .24051 .22844 .63990 .692 .0287 .0275 .0267 .0304 .0015 .0056 .0035
	SeX3 .24051 .22844 .63990 .308 .0287 .0275 .0267 .0304 .0015 .0056 .0035
	SX4 .10839 .21392 .05431 .555 .0298 .0273 .0332 .0311 .0046 .0117 -.0032
	SeX4 .10839 .21392 .05431 .445 .0298 .0273 .0332 .0311 .0046 .0117 -.0032
	Download AMC data (View Text File) Download CIF data (View Text File) Download diffraction data (View Text File) View JMOL 3-D Structure
	Realgar
	Kyono A
	American Mineralogist 94 (2009) 451-460
	Molecular conformation and anion configuration variations for As4S4 and As4Se4
	in an anion-substituted solid solution
	Locality: synthetic
	Note: S1Se1-14
	_database_code_amcsd 0004869
	9.3874 13.6002 6.6233 90 106.444 90 P2_1/n
	atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
	As1 .12090 -.02041 .7625 .0258 .0291 .0211 .0268 -.0039 .0069 -.0040
	As2 .42429 .13968 .8574 .0248 .0242 .0223 .0298 -.0005 .0107 .0011
	As3 .32160 .12759 .1775 .0255 .0257 .0285 .0221 -.0025 .0064 -.0028
	As4 .04054 .16105 .7131 .0276 .0254 .0255 .0293 .0049 .0036 .0031
	SX1 .34493 -.00749 .69874 .812 .0315 .037 .0279 .0330 .0029 .0154 -.0011
	SeX1 .34493 -.00749 .69874 .188 .0315 .037 .0279 .0330 .0029 .0154 -.0011
	SX2 .21445 -.02433 .11905 .807 .0300 .033 .0268 .0317 -.0031 .0118 .0023
	SeX2 .21445 -.02433 .11905 .193 .0300 .033 .0268 .0317 -.0031 .0118 .0023
	SX3 .23941 .22734 .63880 .889 .0333 .036 .028 .0361 .0067 .0113 .0086
	SeX3 .23941 .22734 .63880 .111 .0333 .036 .028 .0361 .0067 .0113 .0086
	SX4 .10719 .21272 .05311 .852 .0314 .033 .0323 .0306 .0095 .0116 -.0038
	SeX4 .10719 .21272 .05311 .148 .0314 .033 .0323 .0306 .0095 .0116 -.0038
	Download AMC data (View Text File) Download CIF data (View Text File) Download diffraction data (View Text File) View JMOL 3-D Structure
	Realgar
	Kyono A
	American Mineralogist 94 (2009) 451-460
	Molecular conformation and anion configuration variations for As4S4 and As4Se4
	in an anion-substituted solid solution
	Locality: synthetic
	Note: S1Se1-15
	_database_code_amcsd 0004870
	9.3828 13.5837 6.6182 90 106.4839 90 P2_1/n
	atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
	As1 .12097 -.02050 .76295 .02562 .0275 .0227 .0250 -.0047 .0047 -.0036
	As2 .42392 .13939 .85713 .02487 .0218 .0235 .0301 -.0009 .0087 .0015
	As3 .32151 .12725 .17744 .02529 .0246 .0287 .0207 -.0016 .0034 -.0036
	As4 .04026 .16086 .71340 .02758 .0240 .0277 .0281 .0057 .0026 .0021
	SX1 .34511 -.00731 .69892 .836 .0317 .0346 .0298 .0315 .0024 .0110 -.0017
	SeX1 .34511 -.00731 .69892 .164 .0317 .0346 .0298 .0315 .0024 .0110 -.0017
	SX2 .21449 -.02429 .11909 .810 .0320 .0322 .0314 .0319 -.0029 .0080 .0027
	SeX2 .21449 -.02429 .11909 .190 .0320 .0322 .0314 .0319 -.0029 .0080 .0027
	SX3 .23921 .22714 .63860 .895 .0341 .0394 .0286 .0354 .0026 .0127 .0074
	SeX3 .23921 .22714 .63860 .105 .0341 .0394 .0286 .0354 .0026 .0127 .0074
	SX4 .10648 .21201 .05240 .850 .0356 .0342 .0371 .0367 .0059 .0122 -.0060
	SeX4 .10648 .21201 .05240 .150 .0356 .0342 .0371 .0367 .0059 .0122 -.0060
	Download AMC data (View Text File) Download CIF data (View Text File) Download diffraction data (View Text File) View JMOL 3-D Structure
	Realgar
	Kyono A
	American Mineralogist 94 (2009) 451-460
	Molecular conformation and anion configuration variations for As4S4 and As4Se4
	in an anion-substituted solid solution
	Locality: synthetic
	Note: S1Se1-16
	_database_code_amcsd 0004871
	9.3616 13.5833 6.6080 90 106.378 90 P2_1/n
	atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
	As1 .12080 -.02050 .76259 .0262 .0277 .0248 .0253 -.0037 .0058 -.0034
	As2 .42389 .13927 .85738 .0256 .0232 .0247 .0304 -.0013 .0104 .0015
	As3 .32140 .12721 .17770 .0258 .0250 .0305 .0214 -.0006 .0059 -.0036
	As4 .04020 .16097 .71340 .0279 .0243 .0292 .0286 .0064 .0049 .0032
	SX1 .34513 -.00729 .69894 .846 .0320 .0344 .0321 .0311 .0034 .0119 -.0010
	SeX1 .34513 -.00729 .69894 .154 .0320 .0344 .0321 .0311 .0034 .0119 -.0010
	SX2 .21436 -.02442 .11896 .835 .0301 .0287 .0316 .0301 -.0021 .0081 .0045
	SeX2 .21436 -.02442 .11896 .165 .0301 .0287 .0316 .0301 -.0021 .0081 .0045
	SX3 .23919 .22712 .63858 .922 .0313 .0345 .0278 .0336 .0027 .0131 .0065
	SeX3 .23919 .22712 .63858 .078 .0313 .0345 .0278 .0336 .0027 .0131 .0065
	SX4 .10646 .21199 .05238 .877 .0334 .0335 .0364 .0326 .0045 .0130 -.0076
	SeX4 .10646 .21199 .05238 .123 .0334 .0335 .0364 .0326 .0045 .0130 -.0076
	Download AMC data (View Text File) Download CIF data (View Text File) Download diffraction data (View Text File) View JMOL 3-D Structure
	Realgar
	Kyono A
	American Mineralogist 94 (2009) 451-460
	Molecular conformation and anion configuration variations for As4S4 and As4Se4
	in an anion-substituted solid solution
	Locality: synthetic
	Note: S1Se1-17
	_database_code_amcsd 0004872
	9.3805 13.6021 6.6197 90 106.442 90 P2_1/n
	atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
	As1 .12068 -.02056 .76273 .02748 .0302 .0244 .0272 -.0040 .0070 -.0034
	As2 .42372 .13933 .85679 .02627 .0245 .0252 .0305 -.0014 .0101 .0016
	As3 .32137 .12715 .17737 .02643 .0262 .0302 .0221 -.0013 .0056 -.0031
	As4 .04008 .16094 .71331 .02921 .0264 .0294 .0295 .0065 .0040 .0027
	SX1 .34502 -.00740 .69883 .885 .0308 .0345 .0284 .0312 .0039 .0122 -.0014
	SeX1 .34502 -.00740 .69883 .115 .0308 .0345 .0284 .0312 .0039 .0122 -.0014
	SX2 .21436 -.02442 .11896 .871 .0285 .0310 .0279 .0276 -.0025 .0098 .0032
	SeX2 .21436 -.02442 .11896 .129 .0285 .0310 .0279 .0276 -.0025 .0098 .0032
	SX3 .23899 .22692 .63838 .934 .0332 .0383 .0283 .0339 .0029 .0117 .0055
	SeX3 .23899 .22692 .63838 .066 .0332 .0383 .0283 .0339 .0029 .0117 .0055
	SX4 .10626 .21179 .05218 .909 .0322 .0327 .0332 .0331 .0076 .0136 -.0047
	SeX4 .10626 .21179 .05218 .090 .0322 .0327 .0332 .0331 .0076 .0136 -.0047
	Download AMC data (View Text File) Download CIF data (View Text File) Download diffraction data (View Text File) View JMOL 3-D Structure
	Realgar
	Kyono A
	American Mineralogist 94 (2009) 451-460
	Molecular conformation and anion configuration variations for As4S4 and As4Se4
	in an anion-substituted solid solution
	Locality: synthetic
	Note: S1Se1-18
	_database_code_amcsd 0004873
	9.3527 13.5795 6.6069 90 106.382 90 P2_1/n
	atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
	As1 .12098 -.02069 .76305 .02619 .0273 .0242 .0260 -.0043 .0057 -.0037
	As2 .42389 .13933 .85677 .02608 .0235 .0256 .0311 -.0008 .0109 .0014
	As3 .32130 .12715 .17745 .02619 .0255 .0303 .0220 -.0006 .0054 -.0026
	As4 .04002 .16086 .71373 .02831 .0242 .0285 .0302 .0059 .0045 .0019
	SX1 .34527 -.00715 .69908 .897 .0305 .0338 .0286 .0315 .0039 .0131 -.0012
	SeX1 .34527 -.00715 .69908 .103 .0305 .0338 .0286 .0315 .0039 .0131 -.0012
	SX2 .21446 -.02432 .11906 .888 .0287 .0284 .0292 .0289 -.0026 .0085 .0021
	SeX2 .21446 -.02432 .11906 .112 .0287 .0284 .0292 .0289 -.0026 .0085 .0021
	SX3 .23888 .22681 .63827 .941 .0322 .0349 .0290 .0340 .0014 .0120 .0080
	SeX3 .23888 .22681 .63827 .059 .0322 .0349 .0290 .0340 .0014 .0120 .0080
	SX4 .10642 .21195 .05234 .904 .0333 .0319 .0357 .0333 .0056 .0106 -.0070
	SeX4 .10642 .21195 .05234 .096 .0333 .0319 .0357 .0333 .0056 .0106 -.0070
	Download AMC data (View Text File) Download CIF data (View Text File) Download diffraction data (View Text File) View JMOL 3-D Structure
	Realgar
	Kyono A
	American Mineralogist 94 (2009) 451-460
	Molecular conformation and anion configuration variations for As4S4 and As4Se4
	in an anion-substituted solid solution
	Locality: synthetic
	Note: S1Se2-1
	_database_code_amcsd 0004874
	9.4193 13.6027 6.6311 90 106.483 90 P2_1/n
	atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
	As1 .12027 -.02012 .7621 .0281 .0304 .0249 .0278 -.0040 .0061 -.0037
	As2 .42419 .13989 .8582 .0274 .0248 .0263 .0310 -.0006 .0082 .0023
	As3 .32215 .12816 .1771 .0276 .0269 .0327 .0215 -.0004 .0039 -.0029
	As4 .04081 .16092 .7126 .0301 .0273 .0290 .0308 .0056 .0028 .0013
	SX1 .34464 -.00778 .69845 .734 .0313 .0348 .0294 .0306 .0032 .0100 -.0027
	SeX1 .34464 -.00778 .69845 .266 .0313 .0348 .0294 .0306 .0032 .0100 -.0027
	SX2 .21428 -.02450 .11888 .684 .0306 .0301 .0309 .0304 -.0027 .0065 .0029
	SeX2 .21428 -.02450 .11888 .316 .0306 .0301 .0309 .0304 -.0027 .0065 .0029
	SX3 .23972 .22765 .63911 .851 .0324 .035 .0296 .0294 .0052 .0058 .0104
	SeX3 .23972 .22765 .63911 .149 .0324 .035 .0296 .0294 .0052 .0058 .0104
	SX4 .10777 .21330 .05369 .781 .0318 .0288 .0341 .0346 .0056 .0129 -.0043
	SeX4 .10777 .21330 .05369 .219 .0318 .0288 .0341 .0346 .0056 .0129 -.0043
	Download AMC data (View Text File) Download CIF data (View Text File) Download diffraction data (View Text File) View JMOL 3-D Structure
	As4Se4
	Kyono A
	American Mineralogist 94 (2009) 451-460
	Molecular conformation and anion configuration variations for As4S4 and As4Se4
	in an anion-substituted solid solution
	Locality: synthetic
	Note: S1Se2-2
	_database_code_amcsd 0004875
	9.4938 13.6920 6.6855 90 106.527 90 P2_1/n
	atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
	As1 .11711 -.01969 .7588 .0231 .0246 .0203 .0242 -.0021 .0066 -.0038
	As2 .42520 .14060 .8607 .0233 .0199 .0237 .0275 .0015 .0085 -.0001
	As3 .32354 .12950 .1762 .0223 .0212 .0273 .0185 -.0008 .0060 -.0051
	As4 .03962 .16049 .7073 .0247 .0212 .0242 .0252 .0051 .0010 .0019
	SX1 .34368 -.00874 .69749 .293 .0287 .0350 .0254 .0270 .0026 .0107 -.0008
	SeX1 .34368 -.00874 .69749 .707 .0287 .0350 .0254 .0270 .0026 .0107 -.0008
	SX2 .21405 -.02473 .11865 .266 .0251 .0243 .0261 .0263 -.0012 .0096 .0035
	SeX2 .21405 -.02473 .11865 .734 .0251 .0243 .0261 .0263 -.0012 .0096 .0035
	SX3 .24146 .22939 .64085 .499 .0266 .0272 .0227 .0313 .0010 .0104 .0073
	SeX3 .24146 .22939 .64085 .501 .0266 .0272 .0227 .0313 .0010 .0104 .0073
	SX4 .10883 .21436 .05475 .351 .0299 .0302 .0354 .0281 .0054 .0150 -.0040
	SeX4 .10883 .21436 .05475 .649 .0299 .0302 .0354 .0281 .0054 .0150 -.0040
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	As4Se4
	Kyono A
	American Mineralogist 94 (2009) 451-460
	Molecular conformation and anion configuration variations for As4S4 and As4Se4
	in an anion-substituted solid solution
	Locality: synthetic
	Note: S1Se2-3
	_database_code_amcsd 0004876
	9.5106 13.7233 6.6948 90 106.650 90 P2_1/n
	atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
	As1 .1166 -.01915 .7576 .0218 .0256 .0168 .0226 -.0025 .0063 -.0038
	As2 .4258 .14064 .8617 .0209 .0190 .0196 .0252 -.0004 .0083 -.0009
	As3 .3237 .13004 .1759 .0209 .0213 .0240 .0172 -.0013 .0050 -.0043
	As4 .0388 .16062 .7057 .0223 .0171 .0221 .0258 .0051 .0030 .0022
	SX1 .34295 -.00947 .69676 .262 .0228 .0267 .0199 .0216 .0017 .0063 .0013
	SeX1 .34295 -.00947 .69676 .738 .0228 .0267 .0199 .0216 .0017 .0063 .0013
	SX2 .21369 -.02509 .11829 .183 .0237 .0251 .0228 .0232 -.0012 .0073 .0027
	SeX2 .21369 -.02509 .11829 .817 .0237 .0251 .0228 .0232 -.0012 .0073 .0027
	SX3 .24192 .22985 .64130 .425 .0227 .0237 .0170 .0273 .0012 .0070 .0052
	SeX3 .24192 .22985 .64130 .575 .0227 .0237 .0170 .0273 .0012 .0070 .0052
	SX4 .10977 .21530 .05569 .230 .0294 .0330 .0307 .0286 .0057 .0153 -.0047
	SeX4 .10977 .21530 .05569 .770 .0294 .0330 .0307 .0286 .0057 .0153 -.0047
	Download AMC data (View Text File) Download CIF data (View Text File) Download diffraction data (View Text File) View JMOL 3-D Structure
	Realgar
	Kyono A
	American Mineralogist 94 (2009) 451-460
	Molecular conformation and anion configuration variations for As4S4 and As4Se4
	in an anion-substituted solid solution
	Locality: synthetic
	Note: S1Se2-4
	_database_code_amcsd 0004877
	9.4223 13.5906 6.6354 90 106.446 90 P2_1/n
	atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
	As1 .12039 -.02017 .76171 .02993 .0325 .0230 .0317 -.0032 .0049 -.0035
	As2 .42412 .13987 .85811 .02955 .0267 .0266 .0363 .0002 .0105 .0023
	As3 .32209 .12809 .17737 .0298 .0295 .0315 .0264 -.0012 .0050 -.0033
	As4 .04077 .16081 .71239 .032 .0295 .0301 .0332 .0062 .0032 .0016
	SX1 .34454 -.00788 .69835 .768 .0298 .0352 .0261 .0293 .0027 .0112 -.0013
	SeX1 .34454 -.00788 .69835 .232 .0298 .0352 .0261 .0293 .0027 .0112 -.0013
	SX2 .21420 -.02458 .11880 .728 .0303 .0302 .0265 .0335 -.0019 .0078 .0034
	SeX2 .21420 -.02458 .11880 .273 .0303 .0302 .0265 .0335 -.0019 .0078 .0034
	SX3 .23997 .22790 .63936 .898 .0293 .0326 .0227 .0325 .0018 .0093 .0076
	SeX3 .23997 .22790 .63936 .102 .0293 .0326 .0227 .0325 .0018 .0093 .0076
	SX4 .10773 .21326 .05365 .807 .0319 .0317 .0316 .0334 .0055 .0111 -.0041
	SeX4 .10773 .21326 .05365 .193 .0319 .0317 .0316 .0334 .0055 .0111 -.0041
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	As4Se4
	Kyono A
	American Mineralogist 94 (2009) 451-460
	Molecular conformation and anion configuration variations for As4S4 and As4Se4
	in an anion-substituted solid solution
	Locality: synthetic
	Note: S1Se2-6
	_database_code_amcsd 0004878
	9.5136 13.7364 6.6874 90 106.545 90 P2_1/n
	atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
	As1 .1166 -.01929 .7586 .0246 .0255 .0212 .0253 -.0031 .0046 -.0035
	As2 .4254 .14030 .8610 .0243 .0205 .0259 .0271 .0020 .0078 -.0008
	As3 .3234 .12976 .1761 .0237 .0215 .0283 .0202 -.0018 .0044 -.0046
	As4 .0394 .16065 .7069 .0256 .0191 .0267 .0275 .0045 .0008 .0032
	SX1 .34322 -.00920 .69703 .313 .0269 .0301 .0232 .0267 .0014 .0074 .0005
	SeX1 .34322 -.00920 .69703 .687 .0269 .0301 .0232 .0267 .0014 .0074 .0005
	SX2 .21378 -.02500 .11838 .291 .0234 .0207 .0255 .0251 -.0000 .0080 .0041
	SeX2 .21378 -.02500 .11838 .709 .0234 .0207 .0255 .0251 -.0000 .0080 .0041
	SX3 .24175 .22968 .64114 .493 .0269 .0242 .0238 .0327 .0012 .0084 .0055
	SeX3 .24175 .22968 .64114 .507 .0269 .0242 .0238 .0327 .0012 .0084 .0055
	SX4 .10952 .21505 .05544 .343 .0287 .0303 .0330 .0269 .0044 .0146 -.0050
	SeX4 .10952 .21505 .05544 .657 .0287 .0303 .0330 .0269 .0044 .0146 -.0050
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	As4Se4
	Kyono A
	American Mineralogist 94 (2009) 451-460
	Molecular conformation and anion configuration variations for As4S4 and As4Se4
	in an anion-substituted solid solution
	Locality: synthetic
	Note: S1Se2-7
	_database_code_amcsd 0004879
	9.5056 13.6975 6.6851 90 106.5078 90 P2_1/n
	atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
	As1 .11704 -.01946 .7589 .0256 .0293 .0180 .0293 -.0027 .0079 -.0040
	As2 .4248 .14047 .8607 .0251 .0224 .0236 .0309 -.0008 .0099 -.0003
	As3 .3234 .12956 .1758 .0253 .0267 .0280 .0217 -.0005 .0075 -.0042
	As4 .03951 .16078 .7073 .0274 .0239 .0253 .0311 .0051 .0048 .0038
	SX1 .34315 -.00927 .69696 .343 .0284 .0338 .0228 .0303 .0031 .0118 .0001
	SeX1 .34315 -.00927 .69696 .657 .0284 .0338 .0228 .0303 .0031 .0118 .0001
	SX2 .21404 -.02474 .11864 .312 .0257 .0250 .0265 .0283 -.0019 .0115 .0033
	SeX2 .21404 -.02474 .11864 .688 .0257 .0250 .0265 .0283 -.0019 .0115 .0033
	SX3 .24096 .22889 .64035 .531 .0281 .0279 .0229 .0336 .0021 .0090 .0061
	SeX3 .24096 .22889 .64035 .469 .0281 .0279 .0229 .0336 .0021 .0090 .0061
	SX4 .10915 .21468 .05507 .395 .0306 .0334 .0306 .0323 .0041 .0161 -.0041
	SeX4 .10915 .21468 .05507 .605 .0306 .0334 .0306 .0323 .0041 .0161 -.0041
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	As4Se4
	Kyono A
	American Mineralogist 94 (2009) 451-460
	Molecular conformation and anion configuration variations for As4S4 and As4Se4
	in an anion-substituted solid solution
	Locality: synthetic
	Note: S1Se2-8
	_database_code_amcsd 0004880
	9.4842 13.7008 6.6808 90 106.475 90 P2_1/n
	atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
	As1 .1170 -.01944 .7582 .0237 .0257 .0207 .0237 -.0032 .0054 -.0038
	As2 .4251 .14029 .8606 .0238 .0198 .0245 .0277 .0008 .0078 .0013
	As3 .3233 .12975 .1767 .0229 .0206 .0291 .0182 -.0013 .0042 -.0046
	As4 .0393 .16060 .7069 .0247 .0184 .0267 .0246 .0049 -.0012 .0015
	SX1 .34321 -.00921 .69702 .326 .0269 .0279 .0231 .0289 .0032 .0073 .0004
	SeX1 .34321 -.00921 .69702 .674 .0269 .0279 .0231 .0289 .0032 .0073 .0004
	SX2 .21363 -.02515 .11823 .290 .0252 .0227 .0264 .0266 -.0010 .0072 .0046
	SeX2 .21363 -.02515 .11823 .710 .0252 .0227 .0264 .0266 -.0010 .0072 .0046
	SX3 .24172 .22965 .64111 .520 .0253 .0222 .0239 .0300 .0024 .0075 .0069
	SeX3 .24172 .22965 .64111 .480 .0253 .0222 .0239 .0300 .0024 .0075 .0069
	SX4 .10962 .21515 .05554 .394 .0284 .0300 .0290 .0295 .0041 .0141 -.0054
	SeX4 .10962 .21515 .05554 .606 .0284 .0300 .0290 .0295 .0041 .0141 -.0054
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	As4Se4
	Kyono A
	American Mineralogist 94 (2009) 451-460
	Molecular conformation and anion configuration variations for As4S4 and As4Se4
	in an anion-substituted solid solution
	Locality: synthetic
	Note: S1Se2-9
	_database_code_amcsd 0004881
	9.4924 13.6952 6.6808 90 106.524 90 P2_1/n
	atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
	As1 .1176 -.01948 .7588 .0271 .0289 .0225 .0279 -.0011 .0048 -.0023
	As2 .4250 .14038 .8608 .0262 .0207 .0275 .0303 .0005 .0074 .0001
	As3 .3230 .12955 .1761 .0252 .0231 .0301 .0214 -.0011 .0047 -.0057
	As4 .0399 .16054 .7075 .0289 .0227 .0302 .0295 .0056 .0006 .0032
	SX1 .34364 -.00878 .69745 .386 .0282 .0319 .0258 .0267 -.0007 .0080 -.0003
	SeX1 .34364 -.00878 .69745 .614 .0282 .0319 .0258 .0267 -.0007 .0080 -.0003
	SX2 .21381 -.02497 .11841 .355 .0251 .0217 .0264 .0270 .0007 .0067 .0052
	SeX2 .21381 -.02497 .11841 .645 .0251 .0217 .0264 .0270 .0007 .0067 .0052
	SX3 .24111 .22904 .64050 .574 .0279 .026 .0256 .0307 .0016 .0059 .0044
	SeX3 .24111 .22904 .64050 .426 .0279 .026 .0256 .0307 .0016 .0059 .0044
	SX4 .10905 .21458 .05497 .446 .0300 .0309 .0328 .0308 .0043 .0157 -.0060
	SeX4 .10905 .21458 .05497 .554 .0300 .0309 .0328 .0308 .0043 .0157 -.0060
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	Realgar
	Kyono A
	American Mineralogist 94 (2009) 451-460
	Molecular conformation and anion configuration variations for As4S4 and As4Se4
	in an anion-substituted solid solution
	Locality: synthetic
	Note: S1Se2-11
	_database_code_amcsd 0004882
	9.4592 13.6345 6.6501 90 106.382 90 P2_1/n
	atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
	As1 .12003 -.01984 .76104 .0303 .0342 .0248 .0301 -.0045 .0064 -.0040
	As2 .42439 .14042 .85897 .0294 .0264 .0289 .0340 .0002 .0107 .0019
	As3 .32264 .12887 .17664 .0293 .0297 .0343 .0233 -.0009 .0066 -.0027
	As4 .04115 .16070 .71102 .0322 .0283 .0321 .0327 .0056 .0026 .0016
	SX1 .34419 -.00822 .69801 .564 .0370 .0424 .0332 .0358 .0019 .0120 -.0012
	SeX1 .34419 -.00822 .69801 .436 .0370 .0424 .0332 .0358 .0019 .0120 -.0012
	SX2 .21448 -.02430 .11908 .517 .0338 .0337 .0338 .0350 -.0011 .0116 .0029
	SeX2 .21448 -.02430 .11908 .483 .0338 .0337 .0338 .0350 -.0011 .0116 .0029
	SX3 .24057 .22850 .63996 .745 .0355 .0386 .0303 .0380 .0012 .0117 .0060
	SeX3 .24057 .22850 .63996 .255 .0355 .0386 .0303 .0380 .0012 .0117 .0060
	SX4 .10868 .21421 .05460 .634 .0361 .0360 .0379 .0372 .0050 .0152 -.0062
	SeX4 .10868 .21421 .05460 .366 .0361 .0360 .0379 .0372 .0050 .0152 -.0062
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	As4Se4
	Kyono A
	American Mineralogist 94 (2009) 451-460
	Molecular conformation and anion configuration variations for As4S4 and As4Se4
	in an anion-substituted solid solution
	Locality: synthetic
	Note: S1Se3-2
	_database_code_amcsd 0004883
	9.5257 13.7344 6.7033 90 106.5646 90 P2_1/n
	atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
	As1 .11627 -.01891 .7572 .0214 .0216 .0180 .0235 -.0019 .0045 -.0040
	As2 .42561 .14050 .8621 .0209 .0164 .0211 .0264 -.0013 .0078 -.0004
	As3 .32381 .13013 .1758 .0206 .0190 .0251 .0176 -.0006 .0046 -.0033
	As4 .03879 .16060 .7056 .0229 .0163 .0231 .0262 .0048 .0008 .0024
	SX1 .34328 -.00914 .69709 .235 .0227 .0266 .0188 .0233 .0026 .0081 .0002
	SeX1 .34328 -.00914 .69709 .765 .0227 .0266 .0188 .0233 .0026 .0081 .0002
	SX2 .21397 -.02481 .11857 .182 .0222 .0219 .0230 .0229 .0006 .0085 .0037
	SeX2 .21397 -.02481 .11857 .818 .0222 .0219 .0230 .0229 .0006 .0085 .0037
	SX3 .24212 .23005 .64150 .358 .0242 .0228 .0204 .0293 .0032 .0076 .0054
	SeX3 .24212 .23005 .64150 .642 .0242 .0228 .0204 .0293 .0032 .0076 .0054
	SX4 .10938 .21491 .05530 .225 .0276 .0283 .0308 .0280 .0045 .0152 -.0045
	SeX4 .10938 .21491 .05530 .775 .0276 .0283 .0308 .0280 .0045 .0152 -.0045
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	As4Se4
	Kyono A
	American Mineralogist 94 (2009) 451-460
	Molecular conformation and anion configuration variations for As4S4 and As4Se4
	in an anion-substituted solid solution
	Locality: synthetic
	Note: S1Se3-3
	_database_code_amcsd 0004884
	9.5246 13.7225 6.6977 90 106.537 90 P2_1/n
	atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
	As1 .1158 -.01906 .7573 .0194 .0195 .0152 .0216 -.0029 .0028 -.0036
	As2 .4257 .14059 .8623 .0196 .0127 .0211 .0251 -.0018 .0053 -.0015
	As3 .3241 .13020 .1757 .0179 .0154 .0247 .0124 -.0010 .0023 -.0023
	As4 .0386 .16089 .7049 .0209 .0167 .0197 .0238 .0037 .0017 .0022
	SX1 .34390 -.00852 .69771 .165 .0223 .0262 .0186 .0218 .0013 .0061 .0007
	SeX1 .34390 -.00852 .69771 .835 .0223 .0262 .0186 .0218 .0013 .0061 .0007
	SX2 .21420 -.02458 .11880 .138 .0209 .0212 .0212 .0203 -.0016 .0056 .0028
	SeX2 .21420 -.02458 .11880 .862 .0209 .0212 .0212 .0203 -.0016 .0056 .0028
	SX3 .24185 .22978 .64123 .323 .0236 .0215 .0188 .0297 .0012 .0064 .0056
	SeX3 .24185 .22978 .64123 .677 .0236 .0215 .0188 .0297 .0012 .0064 .0056
	SX4 .10849 .21402 .05441 .224 .0241 .0226 .0275 .0266 .0033 .0143 -.0043
	SeX4 .10849 .21402 .05441 .776 .0241 .0226 .0275 .0266 .0033 .0143 -.0043
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	As4Se4
	Kyono A
	American Mineralogist 94 (2009) 451-460
	Molecular conformation and anion configuration variations for As4S4 and As4Se4
	in an anion-substituted solid solution
	Locality: synthetic
	Note: S1Se3-5
	_database_code_amcsd 0004885
	9.5129 13.7439 6.6999 90 106.567 90 P2_1/n
	atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
	As1 .1154 -.01898 .7569 .0217 .0242 .0209 .0179 -.0018 .0030 -.0035
	As2 .4265 .14050 .8621 .0220 .0187 .0234 .0238 -.0006 .0059 -.0004
	As3 .3237 .13008 .1758 .0222 .0217 .0290 .0145 .0003 .0032 -.0034
	As4 .0391 .16074 .7064 .0231 .0184 .0257 .0219 .0055 .0007 .0036
	SX1 .34289 -.00953 .69670 .220 .0253 .0303 .0238 .0196 .0028 .0032 -.0008
	SeX1 .34289 -.00953 .69670 .780 .0253 .0303 .0238 .0196 .0028 .0032 -.0008
	SX2 .21383 -.02495 .11843 .191 .0232 .0247 .0252 .0199 -.0022 .0066 .0025
	SeX2 .21383 -.02495 .11843 .809 .0232 .0247 .0252 .0199 -.0022 .0066 .0025
	SX3 .24237 .23030 .64175 .379 .0247 .0280 .0229 .0221 .0015 .0053 .0068
	SeX3 .24237 .23030 .64175 .621 .0247 .0280 .0229 .0221 .0015 .0053 .0068
	SX4 .11027 .21580 .05619 .230 .0281 .0283 .0339 .0244 .0045 .0111 -.0035
	SeX4 .11027 .21580 .05619 .770 .0281 .0283 .0339 .0244 .0045 .0111 -.0035
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	As4Se4
	Kyono A
	American Mineralogist 94 (2009) 451-460
	Molecular conformation and anion configuration variations for As4S4 and As4Se4
	in an anion-substituted solid solution
	Locality: synthetic
	Note: S1Se3-7
	_database_code_amcsd 0004886
	9.5316 13.7453 6.7038 90 106.558 90 P2_1/n
	atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
	As1 .1165 -.01908 .7582 .0222 .0233 .0175 .0237 -.0028 .0037 -.0042
	As2 .4259 .14050 .8618 .0223 .0168 .0221 .0280 .0012 .0064 -.0007
	As3 .3236 .12984 .1757 .0212 .0221 .0237 .0158 -.0000 .0022 -.0049
	As4 .0393 .16060 .7060 .0251 .0176 .0251 .0289 .0029 .0005 .0026
	SX1 .34338 -.00904 .69719 .229 .0250 .0297 .0226 .0214 .0006 .0053 .0003
	SeX1 .34338 -.00904 .69719 .771 .0250 .0297 .0226 .0214 .0006 .0053 .0003
	SX2 .21394 -.02484 .11854 .210 .0222 .0223 .0223 .0224 -.0015 .0069 .0029
	SeX2 .21394 -.02484 .11854 .790 .0222 .0223 .0223 .0224 -.0015 .0069 .0029
	SX3 .24189 .22982 .64128 .403 .0244 .0216 .0194 .031 .0034 .0062 .0072
	SeX3 .24189 .22982 .64128 .597 .0244 .0216 .0194 .031 .0034 .0062 .0072
	SX4 .10935 .21488 .05527 .277 .0265 .0280 .0308 .0246 .0037 .0141 -.0064
	SeX4 .10935 .21488 .05527 .723 .0265 .0280 .0308 .0246 .0037 .0141 -.0064
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	As4Se4
	Kyono A
	American Mineralogist 94 (2009) 451-460
	Molecular conformation and anion configuration variations for As4S4 and As4Se4
	in an anion-substituted solid solution
	Locality: synthetic
	Note: S1Se3-8
	_database_code_amcsd 0004887
	9.5110 13.7388 6.6996 90 106.492 90 P2_1/n
	atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
	As1 .1155 -.01893 .7567 .0203 .0240 .0151 .0192 -.0023 .0024 -.0045
	As2 .4259 .14038 .8619 .0199 .0190 .0192 .0210 -.0010 .0047 -.0013
	As3 .3232 .12993 .1758 .0196 .0204 .0224 .0141 -.0002 .0021 -.0036
	As4 .0384 .16089 .7058 .0212 .0170 .0214 .0216 .0047 .0001 .0020
	SX1 .34285 -.00957 .69666 .177 .0258 .0304 .0199 .0285 .0024 .0106 -.0001
	SeX1 .34285 -.00957 .69666 .823 .0258 .0304 .0199 .0285 .0024 .0106 -.0001
	SX2 .21376 -.02502 .11836 .167 .0217 .0230 .0220 .0205 -.0009 .0072 .0027
	SeX2 .21376 -.02502 .11836 .833 .0217 .0230 .0220 .0205 -.0009 .0072 .0027
	SX3 .24229 .23022 .64167 .304 .0262 .0293 .0207 .0275 .0026 .0062 .0088
	SeX3 .24229 .23022 .64167 .696 .0262 .0293 .0207 .0275 .0026 .0062 .0088
	SX4 .11003 .21556 .05595 .202 .0285 .0329 .0278 .0269 .0032 .0121 -.0050
	SeX4 .11003 .21556 .05595 .798 .0285 .0329 .0278 .0269 .0032 .0121 -.0050
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	As4Se4
	Kyono A
	American Mineralogist 94 (2009) 451-460
	Molecular conformation and anion configuration variations for As4S4 and As4Se4
	in an anion-substituted solid solution
	Locality: synthetic
	Note: S1Se3-9
	_database_code_amcsd 0004888
	9.5258 13.7372 6.7034 90 106.593 90 P2_1/n
	atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
	As1 .1163 -.01911 .7577 .0243 .0264 .0170 .0276 -.0027 .0045 -.0037
	As2 .4253 .14054 .8620 .0241 .0212 .0223 .0288 -.0010 .0075 -.0002
	As3 .3241 .13029 .1758 .0228 .0237 .0257 .0179 -.0019 .0043 -.0043
	As4 .0387 .16074 .7058 .0256 .0224 .0227 .0279 .0046 .0014 .0048
	SX1 .34322 -.00920 .69703 .244 .0246 .0298 .0220 .0203 .0022 .0046 -.0002
	SeX1 .34322 -.00920 .69703 .756 .0246 .0298 .0220 .0203 .0022 .0046 -.0002
	SX2 .21388 -.02490 .11848 .193 .0243 .0267 .0229 .0239 -.0018 .0082 .0030
	SeX2 .21388 -.02490 .11848 .807 .0243 .0267 .0229 .0239 -.0018 .0082 .0030
	SX3 .24184 .22977 .64122 .353 .0274 .0272 .0206 .0335 .0025 .0074 .0065
	SeX3 .24184 .22977 .64122 .647 .0274 .0272 .0206 .0335 .0025 .0074 .0065
	SX4 .10943 .21496 .05535 .230 .0308 .0366 .0308 .0283 .0043 .0144 -.0032
	SeX4 .10943 .21496 .05535 .770 .0308 .0366 .0308 .0283 .0043 .0144 -.0032
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	As4Se4
	Kyono A
	American Mineralogist 94 (2009) 451-460
	Molecular conformation and anion configuration variations for As4S4 and As4Se4
	in an anion-substituted solid solution
	Locality: synthetic
	Note: S1Se7-3
	_database_code_amcsd 0004889
	9.5477 13.7625 6.7175 90 106.565 90 P2_1/n
	atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
	As1 .1153 -.01864 .7569 .0282 .0327 .0172 .0327 -.0023 .0058 -.0044
	As2 .4263 .14058 .8632 .0289 .0269 .0219 .0371 .0003 .0078 -.0007
	As3 .3250 .13042 .1754 .0266 .0260 .0255 .0256 -.0011 .0029 -.0041
	As4 .0383 .16053 .7047 .0301 .0267 .0240 .0380 .0047 .0064 .0028
	SX1 .34347 -.00895 .69728 .079 .0314 .0378 .0218 .0327 .0012 .0067 -.0002
	SeX1 .34347 -.00895 .69728 .921 .0314 .0378 .0218 .0327 .0012 .0067 -.0002
	SX2 .21396 -.02482 .11856 .076 .0275 .0286 .0242 .0291 -.0018 .0076 .0035
	SeX2 .21396 -.02482 .11856 .924 .0275 .0286 .0242 .0291 -.0018 .0076 .0035
	SX3 .24239 .23032 .64177 .204 .0318 .030 .0217 .0436 .0013 .0095 .0066
	SeX3 .24239 .23032 .64177 .796 .0318 .030 .0217 .0436 .0013 .0095 .0066
	SX4 .10986 .21539 .05578 .121 .0344 .042 .0305 .0363 .0031 .0197 -.0051
	SeX4 .10986 .21539 .05578 .879 .0344 .042 .0305 .0363 .0031 .0197 -.0051
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	As4Se4
	Kyono A
	American Mineralogist 94 (2009) 451-460
	Molecular conformation and anion configuration variations for As4S4 and As4Se4
	in an anion-substituted solid solution
	Locality: synthetic
	Note: S1Se7-5
	_database_code_amcsd 0004890
	9.5346 13.7644 6.7137 90 106.672 90 P2_1/n
	atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
	As1 .1155 -.01866 .7559 .0252 .0273 .0187 .0279 -.0008 .0051 -.0044
	As2 .4265 .14057 .8625 .0237 .0200 .0236 .0266 -.0003 .0053 -.0034
	As3 .3247 .13054 .1762 .0220 .0209 .0283 .0155 .0001 .0034 -.0046
	As4 .0383 .16051 .7039 .0252 .0195 .0261 .0265 .0036 .0006 .0030
	SX1 .34344 -.00899 .69725 .065 .0274 .0342 .0236 .0238 .0010 .0074 .0013
	SeX1 .34344 -.00899 .69725 .935 .0274 .0342 .0236 .0238 .0010 .0074 .0013
	SX2 .21371 -.02507 .11831 .042 .0248 .0270 .0260 .0229 -.0007 .0092 .0028
	SeX2 .21371 -.02507 .11831 .958 .0248 .0270 .0260 .0229 -.0007 .0092 .0028
	SX3 .24280 .23073 .64218 .145 .0303 .0286 .0253 .0362 .0006 .0082 .0058
	SeX3 .24280 .23073 .64218 .855 .0303 .0286 .0253 .0362 .0006 .0082 .0058
	SX4 .10985 .21538 .05577 .058 .0322 .0365 .0349 .0298 .0043 .0167 -.0044
	SeX4 .10985 .21538 .05577 .942 .0322 .0365 .0349 .0298 .0043 .0167 -.0044
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	As4Se4
	Kyono A
	American Mineralogist 94 (2009) 451-460
	Molecular conformation and anion configuration variations for As4S4 and As4Se4
	in an anion-substituted solid solution
	Locality: synthetic
	Note: S1Se7-7
	_database_code_amcsd 0004891
	9.5454 13.7912 6.7192 90 106.510 90 P2_1/n
	atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
	As1 .1158 -.01846 .7572 .0242 .0239 .0171 .0296 -.0017 .0048 -.0029
	As2 .4263 .14050 .8626 .0242 .0209 .0227 .0306 .0014 .0098 -.0022
	As3 .3245 .13047 .1750 .0233 .0237 .0262 .0195 -.0001 .0054 -.0031
	As4 .0384 .1603 .7043 .0255 .0192 .0204 .0358 .0057 .0061 .0027
	SX1 .34295 -.00947 .69677 .088 .0266 .034 .0200 .0272 .0020 .0106 -.0009
	SeX1 .34295 -.00947 .69677 .912 .0266 .034 .0200 .0272 .0020 .0106 -.0009
	SX2 .21399 -.02479 .11859 .082 .0234 .027 .0214 .0248 -.0014 .0116 .0038
	SeX2 .21399 -.02479 .11859 .918 .0234 .027 .0214 .0248 -.0014 .0116 .0038
	SX3 .24212 .23005 .64150 .214 .0276 .025 .0198 .039 .0019 .0120 .0052
	SeX3 .24212 .23005 .64150 .786 .0276 .025 .0198 .039 .0019 .0120 .0052
	SX4 .10963 .21516 .05555 .126 .0280 .031 .031 .0288 .0033 .0189 -.0045
	SeX4 .10963 .21516 .05555 .874 .0280 .031 .031 .0288 .0033 .0189 -.0045
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	As4Se4
	Kyono A
	American Mineralogist 94 (2009) 451-460
	Molecular conformation and anion configuration variations for As4S4 and As4Se4
	in an anion-substituted solid solution
	Locality: synthetic
	Note: S0Se1-2
	_database_code_amcsd 0004892
	9.5681 13.8187 6.7368 90 106.5767 90 P2_1/n
	atom x y z Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
	As1 .11427 -.01820 .75579 .02263 .0228 .0197 .0238 -.0039 .0041 -.0029
	As2 .42717 .14034 .86326 .02171 .0176 .0215 .0265 -.0006 .0070 .0009
	As3 .32528 .13087 .17524 .02172 .0191 .0250 .0192 -.0009 .0026 -.0033
	As4 .03653 .16019 .70283 .02316 .0182 .0244 .0246 .0042 .0023 .0029
	SeX1 .34848 -.00989 .69369 .02405 .0263 .0213 .0259 .0040 .0096 -.0024
	SeX2 .21302 -.02509 .12294 .02301 .0223 .0229 .0235 -.0010 .0060 .0049
	SeX3 .24155 .23219 .62729 .02519 .0282 .0208 .0274 .0026 .0091 .0063
	SeX4 .10202 .21791 .04998 .02700 .0247 .0278 .0297 .0065 .0097 -.0056
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	As4Se4
	Kyono A
	American Mineralogist 94 (2009) 451-460
	Molecular conformation and anion configuration variations for As4S4 and As4Se4
	in an anion-substituted solid solution
	Locality: synthetic
	Note: S0Se1-3
	_database_code_amcsd 0004893
	9.5658 13.820 6.7321 90 106.617 90 P2_1/n
	atom x y z Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
	As1 .11456 -.01813 .75562 .0305 .0345 .0197 .0359 -.0047 .0074 -.0033
	As2 .42735 .14011 .86324 .0295 .0311 .0187 .0401 -.0014 .0122 .0020
	As3 .32513 .13086 .17490 .0299 .0321 .0237 .0329 -.0006 .0075 -.0038
	As4 .03642 .16012 .70218 .0308 .0318 .0225 .0368 .0041 .0075 .0025
	SeX1 .34866 -.00989 .69380 .0312 .0374 .0195 .0385 .0036 .0139 -.0030
	SeX2 .21317 -.02515 .12287 .031 .0362 .0218 .0353 -.0006 .0104 .0046
	SeX3 .24143 .23217 .62697 .0331 .0397 .0204 .0400 .0031 .0130 .0058
	SeX4 .10192 .21801 .04995 .0348 .0394 .0260 .0414 .0063 .0151 -.0055
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	As4Se4
	Kyono A
	American Mineralogist 94 (2009) 451-460
	Molecular conformation and anion configuration variations for As4S4 and As4Se4
	in an anion-substituted solid solution
	Locality: synthetic
	Note: S0Se1-4
	_database_code_amcsd 0004894
	9.5623 13.8137 6.7340 90 106.692 90 P2_1/n
	atom x y z Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
	As1 .11456 -.01825 .75567 .01945 .0215 .0125 .0223 -.0045 .0030 -.0031
	As2 .42726 .14032 .86337 .01854 .0154 .0141 .0268 -.0007 .0071 .0011
	As3 .32530 .13090 .17529 .01867 .0177 .0177 .0188 -.0010 .0025 -.0025
	As4 .03674 .16021 .70268 .02001 .0164 .0169 .0239 .0050 .0013 .0026
	SeX1 .34852 -.00987 .69361 .02099 .0241 .0149 .0252 .0039 .0090 -.0021
	SeX2 .21314 -.02497 .12321 .02011 .0212 .0158 .0230 -.0013 .0059 .0049
	SeX3 .24166 .23217 .62723 .02233 .0261 .0142 .0276 .0021 .0092 .0063
	SeX4 .10206 .21790 .05025 .02365 .0231 .0201 .0288 .0058 .0091 -.0047
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	As4Se4
	Kyono A
	American Mineralogist 94 (2009) 451-460
	Molecular conformation and anion configuration variations for As4S4 and As4Se4
	in an anion-substituted solid solution
	Locality: synthetic
	Note: S0Se1-5
	_database_code_amcsd 0004895
	9.5666 13.8027 6.7328 90 106.5745 90 P2_1/n
	atom x y z Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
	As1 .11446 -.01824 .75598 .02319 .0251 .0185 .0240 -.0038 .0038 -.0027
	As2 .42721 .14028 .86303 .02214 .0193 .0195 .0280 -.0009 .0072 .0009
	As3 .32535 .13094 .17512 .02216 .0205 .0239 .0198 -.0009 .0020 -.0029
	As4 .03653 .16016 .70276 .02348 .0198 .0227 .0250 .0043 .0017 .0021
	SeX1 .34840 -.00991 .69369 .02456 .0279 .0205 .0266 .0038 .0100 -.0019
	SeX2 .21303 -.02514 .12279 .02352 .0242 .0212 .0246 -.0018 .0061 .0039
	SeX3 .24150 .23212 .62700 .02603 .0297 .0200 .0289 .0034 .0093 .0070
	SeX4 .10205 .21779 .04999 .02722 .0273 .0254 .0303 .0061 .0104 -.0050
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	TlAlSi3O8
	Kyono A, Kimata M
	European Journal of Mineralogy 13 (2001) 849-856
	The crystal structure of synthetic TlAlSi3O8: Influence of the
	inert-pair effect of thallium on the feldspar structure
	_database_code_amcsd 0006900
	8.882 13.048 7.202 90 116.88 90 C2/m
	atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
	Tl .2968 0 .1568 .0763 .0620 .1163 .0483 0 .0230 0
	AlT1 .0081 .1928 .2222 .261 .0459 .0409 .0716 .0274 .0017 .0174 .0015
	SiT1 .0081 .1928 .2222 .739 .0459 .0409 .0716 .0274 .0017 .0174 .0015
	AlT2 .7223 .1227 .3395 .239 .0448 .0412 .0637 .0349 .0020 .0221 .0019
	SiT2 .7223 .1227 .3395 .761 .0448 .0412 .0637 .0349 .0020 .0221 .0019
	OA1 0 .1494 0 .0505 .0879 .0548 .0167 0 .0306 0
	OA2 .6767 0 .2817 .0670 .0599 .0359 .0991 0 .0306 0
	OB .8279 .1606 .2212 .0578 .0559 .0743 .0369 .0031 .0155 -.0035
	OC .0410 .3163 .2603 .0511 .0495 .0648 .0310 -.0032 .0111 -.0143
	OD .1730 .1284 .4076 .0554 .0887 .0546 .0195 -.0026 .0215 -.0068
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	Stibnite
	Kyono A, Kimata M, Matsuhisa M, Miyashita Y, Okamoto K
	Physics and Chemistry of Minerals 29 (2002) 254-260
	Low-temperature crystal structures of stibnite implying orbital
	overlap of Sb 5s2 inert pair electrons
	Sample: T = 128 K
	_database_code_amcsd 0008633
	11.292 3.828 11.205 90 90 90 Pnma
	atom x y z Biso
	Sb1 .47071 .25 .32575 .565
	Sb2 .35057 .75 .03533 .731
	S1 .2923 .25 .1914 .62
	S2 .5497 .75 .1226 .59
	S3 .3748 .75 .4387 .60
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	Stibnite
	Kyono A, Kimata M, Matsuhisa M, Miyashita Y, Okamoto K
	Physics and Chemistry of Minerals 29 (2002) 254-260
	Low-temperature crystal structures of stibnite implying orbital
	overlap of Sb 5s2 inert pair electrons
	Sample: T = 173 K
	_database_code_amcsd 0008634
	11.299 3.828 11.214 90 90 90 Pnma
	atom x y z Biso
	Sb1 .47064 .25 .32581 .725
	Sb2 .35058 .75 .03553 .946
	S1 .2923 .25 .1916 .76
	S2 .5497 .75 .1228 .74
	S3 .3748 .75 .4388 .74
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	Stibnite
	Kyono A, Kimata M, Matsuhisa M, Miyashita Y, Okamoto K
	Physics and Chemistry of Minerals 29 (2002) 254-260
	Low-temperature crystal structures of stibnite implying orbital
	overlap of Sb 5s2 inert pair electrons
	Sample: T = 225 K
	_database_code_amcsd 0008635
	11.305 3.836 11.223 90 90 90 Pnma
	atom x y z Biso
	Sb1 .47062 .25 .32590 .903
	Sb2 .35053 .75 .03570 1.159
	S1 .29213 .25 .1918 .90
	S2 .54985 .75 .1230 .90
	S3 .3749 .75 .4387 .90
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	Stibnite
	Kyono A, Kimata M, Matsuhisa M, Miyashita Y, Okamoto K
	Physics and Chemistry of Minerals 29 (2002) 254-260
	Low-temperature crystal structures of stibnite implying orbital
	overlap of Sb 5s2 inert pair electrons
	Sample: T = 293 K
	_database_code_amcsd 0008636
	11.314 3.837 11.234 90 90 90 Pnma
	atom x y z Biso
	Sb1 .47058 .25 .32598 1.26
	Sb2 .35058 .75 .03598 1.57
	S1 .2922 .25 .1919 1.21
	S2 .5498 .75 .1230 1.22
	S3 .3751 .75 .4388 1.24
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	Pumpellyite-(Mg)
	Nagashima M, Akasaka M, Ikeda K, Kyono A, Makino K
	Journal of Mineralogical and Petrological Sciences 105 (2010) 187-193
	X-ray single-crystal and optical spectroscopic study of chromian pumpellyite
	from Sarany, Urals, Russia
	Locality: Sarany, Ural Mountains, Russia
	_database_code_amcsd 0018298
	8.807 5.943 19.18 90 97.44 90 A2/m
	atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
	CaW1 .25077 .5 .33966 .00655 .0069 .0084 .0045 0 .00147 0
	CaW2 .18917 .5 .15457 .00911 .0163 .0056 .0049 0 -.0007 0
	MgX .5 .25 .25 .490 .0043 .0049 .0039 .0043 0 .0012 0
	CrX .5 .25 .25 .308 .0043 .0049 .0039 .0043 0 .0012 0
	AlX .5 .25 .25 .202 .0043 .0049 .0039 .0043 0 .0012 0
	AlY .25431 .24666 .49562 .742 .00370 .0041 .0040 .0030 -.00010 .00091 .00007
	CrY .25431 .24666 .49562 .258 .00370 .0041 .0040 .0030 -.00010 .00091 .00007
	SiZ1 .05059 0 .09043 .00461 .0047 .0049 .0041 0 .0003 0
	SiZ2 .16573 0 .24804 .00511 .0058 .0051 .0042 0 .0000 0
	SiZ3 .46542 0 .40274 .00479 .0048 .0061 .0035 0 .0008 0
	O1 .13765 .2251 .07205 .0066 .0077 .0066 .0054 -.0004 .0008 -.0005
	O2 .26625 .2308 .24618 .0071 .0094 .0064 .0052 -.0002 -.0001 .0001
	O3 .36692 .2231 .41643 .0071 .0088 .0065 .0063 .0008 .0018 .0007
	O4 .1309 .5 .44493 .0052 .0058 .0054 .0044 0 .0004 0
	Oh5 .1309 .5 .45754 .0075 .0066 .0095 .0060 0 -.0005 0
	O6 .3697 .5 .04490 .0061 .0057 .0075 .0049 0 .0004 0
	Oh7 .3700 0 .03388 .0085 .0059 .0087 .0105 0 .0005 0
	O8 .0353 0 .17616 .0064 .0062 .0101 .0026 0 -.0003 0
	O9 .4769 .5 .17662 .0083 .0073 .0144 .0033 0 .0007 0
	Oh10 .0666 0 .31382 .0095 .0078 .0169 .0038 0 .0009 0
	Oh11 .5024 .5 .31525 .0081 .0074 .0115 .0056 0 .0017 0
	H5 .0200 0 .459 .05
	H7 .4818 0 .045 .05
	H10 .121 0 .3619 .05
	H11 .578 .5 .3579 .05
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	Rubicline
	Kyono A, Kimata M
	Mineralogical Magazine 65 (2001) 523-531
	Refinement of the crystal structure of a synthetic non-stoichiometric
	Rb-feldspar
	Locality: synthetic
	_database_code_amcsd 0014559
	8.839 13.035 7.175 90 116.11 90 C2/m
	atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
	Rb .2960 0 .1460 .811 .0454 .0356 .0641 .0396 0 .0193 0
	Al .2960 0 .1460 .062 .0454 .0356 .0641 .0396 0 .0193 0
	SiT1 .0106 .1913 .2223 .755 .0474 .0451 .0544 .0478 -.0026 .0250 -.0008
	AlT2 .0106 .1913 .2223 .245 .0474 .0451 .0544 .0478 -.0026 .0250 -.0008
	SiT2 .7235 .1194 .3446 .745 .0492 .0480 .0565 .0505 -.0016 .0285 .0030
	AlT2 .7235 .1194 .3446 .255 .0494 .0480 .0565 .0505 -.0016 .0285 .0030
	OA1 0 .1557 0 .0630 .0500 .0745 .0652 0 .0262 0
	OA2 .6662 0 .2834 .0490 .0611 .0585 .0388 0 .0324 0
	OB .8311 .1597 .2245 .0645 .0455 .0907 .0595 .0002 .0252 -.0036
	OC .0444 .3130 .2585 .0646 .0827 .0772 .0413 .0107 .0341 -.0004
	OD .1692 .1292 .4026 .0560 .0617 .0538 .0671 .0012 .0416 .0002
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Total number of retrieved datasets: 73
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