Albite
	Armbruster T, Burgi H B, Kunz M, Gnos E, Bronnimann S, Lienert C
	American Mineralogist 75 (1990) 135-140
	Variation of displacement parameters in structure refinements of low albite
	Note: this sample of feldspar is from Roc Tourne, France
	_database_code_amcsd 0001285
	8.137 12.785 7.1583 94.26 116.60 87.71 C-1
	atom x y z U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
	Al1o .00887 .16846 .20805 .0074 .0068 .0061 -.00086 .00310 .00045
	Si1m .00375 .82051 .23737 .00679 .00646 .00552 .00111 .00299 .00080
	Si2o .69162 .11021 .31466 .00612 .00547 .00729 -.00023 .00247 .00040
	Si2m .68129 .88190 .36076 .00602 .00554 .00744 .00063 .00280 .00090
	Na .26799 .98865 .1465 .0136 .0471 .0315 -.0050 .0084 -.0219
	OA1 .0049 .13103 .9666 .0164 .0122 .0074 -.0002 .0067 .0014
	OA2 .59176 .99756 .2804 .0074 .0056 .0119 .0003 .0033 .0033
	OBo .8123 .10966 .1901 .0117 .0130 .0162 -.0040 .0093 -.0017
	OBm .8200 .85101 .2587 .0134 .0179 .0216 .0046 .0129 .0020
	OCo .01288 .30238 .2706 .0103 .0076 .0150 -.0020 .0052 -.0009
	OCm .02329 .69368 .2291 .0101 .0071 .0145 .0022 .0034 .0012
	ODo .20780 .10896 .3890 .0120 .0129 .0080 .0024 .0013 .0015
	ODm .1840 .86817 .4362 .0140 .0140 .0084 -.0026 -.0002 -.0006
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	Taikanite
	Armbruster T, Oberhansli R, Kunz M
	American Mineralogist 78 (1993) 1088-1095
	Taikanite, BaSr2Mn2O2[Si4O12], from the Wessels mine, South Africa: A chain
	silicate related to synthetic Ca3Mn2O2[Si4O12]
	_database_code_amcsd 0001616
	14.600 7.759 5.142 90 93.25 90 C2
	atom x y z Biso
	Ba 0 .22180 0 .72
	Sr .2045 -.1035 -.0175 .52
	Mn1 0 -.111 .5 .45
	Mn2 0 -.305 0 .5
	Si1 .1309 -.428 -.538 .5
	Si2 -.1736 .194 .487 .5
	O1 -.097 -.277 -.665 1.0
	O2 -.164 .399 -.631 1.0
	O3 -.096 .084 .366 .8
	O4 .059 -.126 .186 .4
	O5 .181 .191 .206 .6
	O6 .062 .520 .220 .9
	O7 -.272 .139 -.667 .4
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	Titanite
	Kunz M, Xirouchakis D, Lindsley D H, Hausermann D
	American Mineralogist 81 (1996) 1527-1530
	High-pressure phase transition in titanite (CaTiOSiO4)
	Sample: at 6.95 GPa
	Note: this is a not titanite but instead is a high-pressure polymorph of Ca,
	transfomred by pressure acting on titanite
	_database_code_amcsd 0001850
	6.8912 8.6234 6.4065 90 113.057 90 A2/a
	atom x y z Uiso
	Ca .25 .1666 0 .019
	Ti .5 0 .5 .016
	Si .75 .188 0 .014
	O1 .75 .061 .5 .011
	O2 .922 .0712 .179 .011
	O3 .392 .216 .391 .011
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	Mozartite
	Nyfeler D, Hoffmann C, Armbruster T, Kunz M, Libowitzky E
	American Mineralogist 82 (1997) 841-848
	Orthorhombic Jahn-Teller distortion and Si-OH in mozartite, CaMnO[SiO3OH]: A
	single-crystal X-ray, FTIR, and structure modeling study
	Sample: at T = 100 K
	_database_code_amcsd 0001931
	5.837 7.211 8.693 90 90 90 P2_12_12_1
	atom x y z Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
	Ca .02238 .37501 .67430 .0040 .0035 .0034 .0001 .0002 .0008
	Mn .74729 .25758 -.00353 .00218 .00282 .0030 -.0003 .0004 -.0001
	Si .5104 .63076 .8168 .0023 .0027 .0026 -.0006 -.0002 .0005
	H .030 .583 .033 .04
	O1 .4894 .4536 .9338 .0033 .0040 .0038 .0005 .0002 .0001
	O2 .0741 .7006 .0619 .0061 .0034 .0051 -.0002 -.0009 -.0015
	O3 .2708 .6578 .7220 .0025 .0042 .0034 .0008 -.0002 .0008
	O4 .7379 .6217 .7067 .0036 .0056 .0034 .0011 .0001 .0006
	O5 .0032 .3951 -.0601 .0031 .0038 .0047 -.0004 -.0008 .0003
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	Mozartite
	Nyfeler D, Hoffmann C, Armbruster T, Kunz M, Libowitzky E
	American Mineralogist 82 (1997) 841-848
	Orthorhombic Jahn-Teller distortion and Si-OH in mozartite, CaMnO[SiO3OH]: A
	single-crystal X-ray, FTIR, and structure modeling study
	Sample: at T = 300 K
	_database_code_amcsd 0001932
	5.842 7.228 8.704 90 90 90 P2_12_12_1
	atom x y z Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
	Ca .0219 .37462 .67420 .0090 .0072 .0059 .0006 0 .0016
	Mn .7473 .25740 -.00342 .0040 .0059 .0049 -.0003 .0001 -.0004
	Si .5102 .6301 .81659 .0037 .0054 .0050 .0003 0 0
	H .030 .583 .042 .07
	O1 .4898 .4535 .9332 .0064 .0070 .0066 .0003 .0005 .0006
	O2 .0716 .7020 .0624 .0130 .0061 .0092 -.0004 .0010 -.0018
	O3 .2714 .6573 .7222 .0045 .0076 .0070 .0004 -.0003 .0019
	O4 .7373 .6223 .7068 .0057 .0089 .0063 .0020 .0007 .0008
	O5 .0028 .3944 .9391 .0042 .0058 .0067 .0004 -.0012 .0014
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	Mozartite
	Nyfeler D, Hoffmann C, Armbruster T, Kunz M, Libowitzky E
	American Mineralogist 82 (1997) 841-848
	Orthorhombic Jahn-Teller distortion and Si-OH in mozartite, CaMnO[SiO3OH]: A
	single-crystal X-ray, FTIR, and structure modeling study
	Sample: at T = 500 K
	_database_code_amcsd 0001933
	5.846 7.248 8.726 90 90 90 P2_12_12_1
	atom x y z Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
	Ca .0210 .3746 .67425 .0156 .0125 .0085 .0008 .0004 .0019
	Mn .7477 .25699 -.00342 .0058 .0083 .0059 -.0005 .0007 -.0004
	Si .5096 .6290 .8163 .0072 .0082 .0069 -.0006 .0002 .0006
	H .060 .579 .031 .08
	O1 .4907 .4531 .9333 .0106 .0095 .0096 .001 .001 .0017
	O2 .0676 .7026 .0627 .023 .010 .013 .0002 .001 -.0047
	O3 .2721 .6552 .7219 .005 .016 .011 .0008 -.0015 .0009
	O4 .7368 .6221 .7072 .012 .015 .007 .003 .0010 .0014
	O5 .0027 .3933 -.0610 .0071 .0089 .010 -.001 -.002 .0005
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	Titanite
	Angel R J, Kunz M, Miletich R, Woodland A B, Koch M, Knoche R L
	American Mineralogist 84 (1999) 282-287
	Effect of isovalent Si,Ti substitution on the bulk moduli of Ca(Ti1-xSix)SiO5
	titanites
	P = 1 atm
	_database_code_amcsd 0002101
	6.5430 8.3918 6.3416 90 113.175 90 *A2/a
	0 .25 .25
	atom x y z
	Ca .25 .42059 .25
	SiVI .5 .25 .75
	SiIV .75 .43657 .25
	O1 .75 .3090 .75
	O2 .9142 .3178 .4477
	O3 .3958 .4500 .6531
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	Titanite
	Angel R J, Kunz M, Miletich R, Woodland A B, Koch M, Knoche R L
	American Mineralogist 84 (1999) 282-287
	Effect of isovalent Si,Ti substitution on the bulk moduli of Ca(Ti1-xSix)SiO5
	titanites
	P = 1.0 GPa
	_database_code_amcsd 0002102
	6.5297 8.3823 6.3227 90 113.087 90 *A2/a
	0 .25 .25
	atom x y z
	Ca .25 .4202 .25
	SiVI .5 .25 .75
	SiIV .75 .4361 .25
	O1 .75 .3098 .75
	O2 .9201 .3184 .4481
	O3 .3985 .4497 .6547
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	Titanite
	Angel R J, Kunz M, Miletich R, Woodland A B, Koch M, Knoche R L
	American Mineralogist 84 (1999) 282-287
	Effect of isovalent Si,Ti substitution on the bulk moduli of Ca(Ti1-xSix)SiO5
	titanites
	P = 2.6 GPa
	_database_code_amcsd 0002103
	6.5096 8.3636 6.2954 90 112.960 90 *A2/a
	0 .25 .25
	atom x y z
	Ca .25 .4197 .25
	SiVI .5 .25 .75
	SiIV .75 .4378 .25
	O1 .75 .3108 .75
	O2 .915 .3178 .4461
	O3 .408 .4510 .655
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	Titanite
	Angel R J, Kunz M, Miletich R, Woodland A B, Koch M, Knoche R L
	American Mineralogist 84 (1999) 282-287
	Effect of isovalent Si,Ti substitution on the bulk moduli of Ca(Ti1-xSix)SiO5
	titanites
	P = 4.4 GPa
	_database_code_amcsd 0002104
	6.4850 8.3431 6.2653 90 112.784 90 *A2/a
	0 .25 .25
	atom x y z
	Ca .25 .4194 .25
	SiVI .5 .25 .75
	SiIV .75 .4378 .25
	O1 .75 .3115 .75
	O2 .928 .3191 .4475
	O3 .396 .4507 .6514
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	Titanite
	Angel R J, Kunz M, Miletich R, Woodland A B, Koch M, Knoche R L
	American Mineralogist 84 (1999) 282-287
	Effect of isovalent Si,Ti substitution on the bulk moduli of Ca(Ti1-xSix)SiO5
	titanites
	P = 5.8 GPa
	_database_code_amcsd 0002105
	6.4699 8.3294 6.2444 90 112.688 90 *A2/a
	0 .25 .25
	atom x y z
	Ca .25 .4191 .25
	SiVI .5 .25 .75
	SiIV .75 .4369 .25
	O1 .75 .3098 .75
	O2 .916 .3194 .4446
	O3 .393 .4497 .6487
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	Titanite
	Kunz M, Arlt T, Stolz J
	American Mineralogist 85 (2000) 1465-1473
	In situ powder diffraction study of titanite (CaTiOSiO4) at high pressure
	and high temperature
	Sample #001 at P = 0.21 GPa, T = 300 K
	_database_code_amcsd 0002524
	7.0572 8.7108 6.5534 90 113.786 90 P2_1/a
	atom x y z
	Ca .239 .913 .750
	Ti .527 .753 .246
	Si .759 .934 .774
	O1 .766 .810 .270
	O2 .897 .800 .928
	O3 .353 .945 .125
	O4 .895 .338 .436
	O5 .378 .468 .646
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	Titanite
	Kunz M, Arlt T, Stolz J
	American Mineralogist 85 (2000) 1465-1473
	In situ powder diffraction study of titanite (CaTiOSiO4) at high pressure
	and high temperature
	Sample #002 at P = 0.87 GPa, T = 609 K
	_database_code_amcsd 0002525
	7.0512 8.7141 6.5521 90 113.735 90 P2_1/a
	atom x y z
	Ca .244 .924 .744
	Ti .503 .747 .241
	Si .738 .923 .756
	O1 .871 .780 .251
	O2 .926 .816 .932
	O3 .378 .955 .142
	O4 .930 .310 .433
	O5 .389 .466 .682
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	Titanite
	Kunz M, Arlt T, Stolz J
	American Mineralogist 85 (2000) 1465-1473
	In situ powder diffraction study of titanite (CaTiOSiO4) at high pressure
	and high temperature
	Sample #003 at P = 0.71 GPa, T = 483 K
	_database_code_amcsd 0002526
	7.0494 8.7102 6.5484 90 113.742 90 P2_1/a
	atom x y z
	Ca .255 .919 .757
	Ti .499 .748 .256
	Si .735 .929 .752
	O1 .755 .806 .251
	O2 .920 .817 .923
	O3 .386 .947 .162
	O4 .918 .308 .438
	O5 .370 .468 .656
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	Titanite
	Kunz M, Arlt T, Stolz J
	American Mineralogist 85 (2000) 1465-1473
	In situ powder diffraction study of titanite (CaTiOSiO4) at high pressure
	and high temperature
	Sample #004 at P = 1.21 GPa, T = 670 K
	_database_code_amcsd 0002527
	7.0442 8.7132 6.5476 90 113.705 90 P2_1/a
	atom x y z
	Ca .264 .914 .743
	Ti .517 .751 .243
	Si .736 .932 .757
	O1 .784 .814 .235
	O2 .907 .807 .933
	O3 .367 .950 .139
	O4 .922 .319 .452
	O5 .371 .461 .674
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	Titanite
	Kunz M, Arlt T, Stolz J
	American Mineralogist 85 (2000) 1465-1473
	In situ powder diffraction study of titanite (CaTiOSiO4) at high pressure
	and high temperature
	Sample #005 at P = 1.26 GPa, T = 648 K
	_database_code_amcsd 0002528
	7.0391 8.7100 6.5433 90 113.686 90 P2_1/a
	atom x y z
	Ca .264 .913 .738
	Ti .525 .748 .246
	Si .726 .936 .752
	O1 .750 .829 .249
	O2 .899 .813 .923
	O3 .369 .949 .126
	O4 .929 .319 .452
	O5 .368 .454 .678
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	Titanite
	Kunz M, Arlt T, Stolz J
	American Mineralogist 85 (2000) 1465-1473
	In situ powder diffraction study of titanite (CaTiOSiO4) at high pressure
	and high temperature
	Sample #006 at P = 1.23 GPa, T = 628 K
	_database_code_amcsd 0002529
	7.0411 8.7106 6.5441 90 113.682 90 P2_1/a
	atom x y z
	Ca .265 .915 .739
	Ti .512 .746 .244
	Si .728 .935 .756
	O1 .736 .818 .249
	O2 .902 .813 .918
	O3 .367 .944 .124
	O4 .920 .316 .442
	O5 .373 .462 .672
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	Titanite
	Kunz M, Arlt T, Stolz J
	American Mineralogist 85 (2000) 1465-1473
	In situ powder diffraction study of titanite (CaTiOSiO4) at high pressure
	and high temperature
	Sample #007 at P = 1.70 GPa, T = 627 K
	_database_code_amcsd 0002530
	7.0246 8.7037 6.5329 90 113.619 90 A2/a
	atom x y z
	Ca .25 .1608 0
	Ti 1/2 0 1/2
	Si 3/4 .182 0
	O1 3/4 .073 1/2
	O3 .894 .064 .195
	O5 .376 .211 .402
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	Titanite
	Kunz M, Arlt T, Stolz J
	American Mineralogist 85 (2000) 1465-1473
	In situ powder diffraction study of titanite (CaTiOSiO4) at high pressure
	and high temperature
	Sample #008 at P = 1.69 GPa, T = 518 K
	_database_code_amcsd 0002531
	7.0187 8.6965 6.5243 90 113.594 90 P2_1/a
	atom x y z
	Ca .266 .912 .754
	Ti .525 .756 .254
	Si .753 .931 .745
	O1 .808 .813 .241
	O2 .916 .813 .934
	O3 .392 .968 .176
	O4 .910 .319 .453
	O5 .369 .454 .649
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	Titanite
	Kunz M, Arlt T, Stolz J
	American Mineralogist 85 (2000) 1465-1473
	In situ powder diffraction study of titanite (CaTiOSiO4) at high pressure
	and high temperature
	Sample #009 at P = 1.77 GPa, T = 555 K
	_database_code_amcsd 0002532
	7.0186 8.6983 6.5272 90 113.617 90 P2_1/a
	atom x y z
	Ca .274 .911 .766
	Ti .519 .755 .254
	Si .755 .934 .748
	O1 .869 .788 .247
	O2 .912 .811 .940
	O3 .403 .971 .176
	O4 .942 .319 .432
	O5 .387 .458 .655
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	Titanite
	Kunz M, Arlt T, Stolz J
	American Mineralogist 85 (2000) 1465-1473
	In situ powder diffraction study of titanite (CaTiOSiO4) at high pressure
	and high temperature
	Sample #010 at P = 1.84 GPa, T = 581 K
	_database_code_amcsd 0002533
	7.0169 8.6981 6.5264 90 113.603 90 A2/a
	atom x y z
	Ca .25 .159 0
	Ti 1/2 0 1/2
	Si 3/4 .188 0
	O1 3/4 .075 1/2
	O3 .912 .069 .186
	O5 .380 .213 .395
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	Titanite
	Kunz M, Arlt T, Stolz J
	American Mineralogist 85 (2000) 1465-1473
	In situ powder diffraction study of titanite (CaTiOSiO4) at high pressure
	and high temperature
	Sample #011 at P = 1.88 GPa, T = 560 K
	_database_code_amcsd 0002534
	7.0158 8.6986 6.5257 90 113.592 90 A2/a
	atom x y z
	Ca .25 .159 0
	Ti 1/2 0 1/2
	Si 3/4 .188 0
	O1 3/4 .079 1/2
	O3 .915 .069 .187
	O5 .384 .213 .401
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	Titanite
	Kunz M, Arlt T, Stolz J
	American Mineralogist 85 (2000) 1465-1473
	In situ powder diffraction study of titanite (CaTiOSiO4) at high pressure
	and high temperature
	Sample #012 at P = 2.87 GPa, T = 666 K
	_database_code_amcsd 0002535
	6.9915 8.6881 6.5068 90 113.492 90 A2/a
	atom x y z
	Ca .25 .163 0
	Ti 1/2 0 1/2
	Si 3/4 .193 0
	O1 3/4 .063 1/2
	O3 .916 .067 .175
	O5 .401 .220 .402
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	Titanite
	Kunz M, Arlt T, Stolz J
	American Mineralogist 85 (2000) 1465-1473
	In situ powder diffraction study of titanite (CaTiOSiO4) at high pressure
	and high temperature
	Sample #013 at P = 3.25 GPa, T = 538 K
	_database_code_amcsd 0002536
	6.9754 8.6723 6.4885 90 113.443 90 A2/a
	atom x y z
	Ca .25 .164 0
	Ti 1/2 0 1/2
	Si 3/4 .196 0
	O1 3/4 .063 1/2
	O3 .919 .072 .176
	O5 .405 .225 .396
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	Titanite
	Kunz M, Arlt T, Stolz J
	American Mineralogist 85 (2000) 1465-1473
	In situ powder diffraction study of titanite (CaTiOSiO4) at high pressure
	and high temperature
	Sample #014 at P = 3.19 GPa, T = 490 K
	_database_code_amcsd 0002537
	6.9749 8.6726 6.4885 90 113.466 90 A2/a
	atom x y z
	Ca .25 .162 0
	Ti 1/2 0 1/2
	Si 3/4 .195 0
	O1 3/4 .050 1/2
	O3 .925 .067 .173
	O5 .404 .220 .401
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	Titanite
	Kunz M, Arlt T, Stolz J
	American Mineralogist 85 (2000) 1465-1473
	In situ powder diffraction study of titanite (CaTiOSiO4) at high pressure
	and high temperature
	Sample #015 at P = 3.13 GPa, T = 448 K
	_database_code_amcsd 0002538
	6.9736 8.6716 6.4889 90 113.487 90 A2/a
	atom x y z
	Ca .25 .162 0
	Ti 1/2 0 1/2
	Si 3/4 .195 0
	O1 3/4 .048 1/2
	O3 .929 .068 .176
	O5 .402 .214 .395
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	Titanite
	Kunz M, Arlt T, Stolz J
	American Mineralogist 85 (2000) 1465-1473
	In situ powder diffraction study of titanite (CaTiOSiO4) at high pressure
	and high temperature
	Sample #016 at P = 2.88 GPa, T = 371 K
	_database_code_amcsd 0002539
	6.9786 8.6726 6.4910 90 113.491 90 A2/a
	atom x y z
	Ca .25 .165 0
	Ti 1/2 0 1/2
	Si 3/4 .188 0
	O1 3/4 .051 1/2
	O3 .924 .067 .180
	O5 .391 .214 .394
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	Titanite
	Kunz M, Arlt T, Stolz J
	American Mineralogist 85 (2000) 1465-1473
	In situ powder diffraction study of titanite (CaTiOSiO4) at high pressure
	and high temperature
	Sample #017 at P = 2.66 GPa, T = 303 K
	_database_code_amcsd 0002540
	6.9820 8.6748 6.4924 90 113.498 90 P2_1/a
	atom x y z
	Ca .253 .916 .744
	Ti .493 .732 .246
	Si .712 .935 .752
	O1 .727 .802 .242
	O2 .901 .816 .921
	O3 .419 .950 .146
	O4 .952 .308 .434
	O5 .376 .477 .670
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	Titanite
	Kunz M, Arlt T, Stolz J
	American Mineralogist 85 (2000) 1465-1473
	In situ powder diffraction study of titanite (CaTiOSiO4) at high pressure
	and high temperature
	Sample #018 at P = 3.56 GPa, T = 658 K
	_database_code_amcsd 0002541
	6.9737 8.6760 6.4902 90 113.434 90 A2/a
	atom x y z
	Ca .25 .168 0
	Ti 1/2 0 1/2
	Si 3/4 .191 0
	O1 3/4 .058 1/2
	O3 .926 .067 .175
	O5 .395 .216 .397
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	Titanite
	Kunz M, Arlt T, Stolz J
	American Mineralogist 85 (2000) 1465-1473
	In situ powder diffraction study of titanite (CaTiOSiO4) at high pressure
	and high temperature
	Sample #019 at P = 3.97 GPa, T = 659 K
	_database_code_amcsd 0002542
	6.9656 8.6709 6.4816 90 113.399 90 A2/a
	atom x y z
	Ca .25 .166 0
	Ti 1/2 0 1/2
	Si 3/4 .193 0
	O1 3/4 .052 1/2
	O3 .930 .069 .176
	O5 .398 .219 .390
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	Titanite
	Kunz M, Arlt T, Stolz J
	American Mineralogist 85 (2000) 1465-1473
	In situ powder diffraction study of titanite (CaTiOSiO4) at high pressure
	and high temperature
	Sample #020 at P = 4.29 GPa, T = 618 K
	_database_code_amcsd 0002543
	6.9560 8.6644 6.4713 90 113.358 90 A2/a
	atom x y z
	Ca .25 .166 0
	Ti 1/2 0 1/2
	Si 3/4 .195 0
	O1 3/4 .053 1/2
	O3 .926 .070 .174
	O5 .396 .219 .387
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	Titanite
	Kunz M, Arlt T, Stolz J
	American Mineralogist 85 (2000) 1465-1473
	In situ powder diffraction study of titanite (CaTiOSiO4) at high pressure
	and high temperature
	Sample #021 at P = 4.26 GPa, T = 568 K
	_database_code_amcsd 0002544
	6.9529 8.6610 6.4677 90 113.347 90 A2/a
	atom x y z
	Ca .25 .166 0
	Ti 1/2 0 1/2
	Si 3/4 .196 0
	O1 3/4 .057 1/2
	O3 .921 .069 .170
	O5 .398 .214 .392
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	Titanite
	Kunz M, Arlt T, Stolz J
	American Mineralogist 85 (2000) 1465-1473
	In situ powder diffraction study of titanite (CaTiOSiO4) at high pressure
	and high temperature
	Sample #022 at P = 4.11 GPa, T = 525 K
	_database_code_amcsd 0002545
	6.9540 8.6603 6.4674 90 113.348 90 A2/a
	atom x y z
	Ca .25 .163 0
	Ti 1/2 0 1/2
	Si 3/4 .197 0
	O1 3/4 .048 1/2
	O3 .924 .071 .172
	O5 .396 .217 .388
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	Titanite
	Kunz M, Arlt T, Stolz J
	American Mineralogist 85 (2000) 1465-1473
	In situ powder diffraction study of titanite (CaTiOSiO4) at high pressure
	and high temperature
	Sample #023 at P = 4.10 GPa, T = 483 K
	_database_code_amcsd 0002546
	6.9527 8.6576 6.4666 90 113.349 90 A2/a
	atom x y z
	Ca .25 .165 0
	Ti 1/2 0 1/2
	Si 3/4 .188 0
	O1 3/4 .043 1/2
	O3 .923 .072 .179
	O5 .396 .219 .394
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	Titanite
	Kunz M, Arlt T, Stolz J
	American Mineralogist 85 (2000) 1465-1473
	In situ powder diffraction study of titanite (CaTiOSiO4) at high pressure
	and high temperature
	Sample #024 at P = 3.86 GPa, T = 399 K
	_database_code_amcsd 0002547
	6.9543 8.6586 6.4707 90 113.380 90 A2/a
	atom x y z
	Ca .25 .161 0
	Ti 1/2 0 1/2
	Si 3/4 .196 0
	O1 3/4 .032 1/2
	O3 .928 .076 .177
	O5 .393 .215 .387
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	Titanite
	Kunz M, Arlt T, Stolz J
	American Mineralogist 85 (2000) 1465-1473
	In situ powder diffraction study of titanite (CaTiOSiO4) at high pressure
	and high temperature
	Sample #025 at P = 3.63 GPa, T = 301 K
	_database_code_amcsd 0002548
	6.9559 8.6586 6.4672 90 113.376 90 A2/a
	atom x y z
	Ca .25 .165 0
	Ti 1/2 0 1/2
	Si 3/4 .196 0
	O1 3/4 .047 1/2
	O3 .925 .071 .169
	O5 .398 .217 .394
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	Titanite
	Kunz M, Arlt T, Stolz J
	American Mineralogist 85 (2000) 1465-1473
	In situ powder diffraction study of titanite (CaTiOSiO4) at high pressure
	and high temperature
	Sample #026 at P = 4.67 GPa, T = 658 K
	_database_code_amcsd 0002549
	6.9496 8.6605 6.4654 90 113.342 90 A2/a
	atom x y z
	Ca .25 .165 0
	Ti 1/2 0 1/2
	Si 3/4 .194 0
	O1 3/4 .057 1/2
	O3 .923 .071 .176
	O5 .394 .219 .383
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	Titanite
	Kunz M, Arlt T, Stolz J
	American Mineralogist 85 (2000) 1465-1473
	In situ powder diffraction study of titanite (CaTiOSiO4) at high pressure
	and high temperature
	Sample #027 at P = 4.93 GPa, T = 609 K
	_database_code_amcsd 0002550
	6.9413 8.6549 6.4570 90 113.317 90 A2/a
	atom x y z
	Ca .25 .164 0
	Ti 1/2 0 1/2
	Si 3/4 .194 0
	O1 3/4 .051 1/2
	O3 .923 .074 .178
	O5 .397 .221 .386
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	Titanite
	Kunz M, Arlt T, Stolz J
	American Mineralogist 85 (2000) 1465-1473
	In situ powder diffraction study of titanite (CaTiOSiO4) at high pressure
	and high temperature
	Sample #028 at P = 4.88 GPa, T = 568 K
	_database_code_amcsd 0002551
	6.9410 8.6539 6.4559 90 113.333 90 A2/a
	atom x y z
	Ca .25 .161 0
	Ti 1/2 0 1/2
	Si 3/4 .193 0
	O1 3/4 .049 1/2
	O3 .923 .073 .176
	O5 .386 .217 .380
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	Titanite
	Kunz M, Arlt T, Stolz J
	American Mineralogist 85 (2000) 1465-1473
	In situ powder diffraction study of titanite (CaTiOSiO4) at high pressure
	and high temperature
	Sample #029 at P = 4.80 GPa, T = 522 K
	_database_code_amcsd 0002552
	6.9409 8.6532 6.4551 90 113.331 90 A2/a
	atom x y z
	Ca .25 .160 0
	Ti 1/2 0 1/2
	Si 3/4 .194 0
	O1 3/4 .049 1/2
	O3 .920 .073 .177
	O5 .388 .216 .381
	Download AMC data (View Text File) Download CIF data (View Text File) Download diffraction data (View Text File) View JMOL 3-D Structure
	Titanite
	Kunz M, Arlt T, Stolz J
	American Mineralogist 85 (2000) 1465-1473
	In situ powder diffraction study of titanite (CaTiOSiO4) at high pressure
	and high temperature
	Sample #030 at P = 4.75 GPa, T = 469 K
	_database_code_amcsd 0002553
	6.9395 8.6529 6.4550 90 113.338 90 A2/a
	atom x y z
	Ca .25 .161 0
	Ti 1/2 0 1/2
	Si 3/4 .195 0
	O1 3/4 .048 1/2
	O3 .922 .075 .175
	O5 .392 .219 .383
	Download AMC data (View Text File) Download CIF data (View Text File) Download diffraction data (View Text File) View JMOL 3-D Structure
	Titanite
	Kunz M, Arlt T, Stolz J
	American Mineralogist 85 (2000) 1465-1473
	In situ powder diffraction study of titanite (CaTiOSiO4) at high pressure
	and high temperature
	Sample #031 at P = 4.61 GPa, T = 396 K
	_database_code_amcsd 0002554
	6.9385 8.6498 6.4533 90 113.348 90 A2/a
	atom x y z
	Ca .25 .160 0
	Ti 1/2 0 1/2
	Si 3/4 .196 0
	O1 3/4 .042 1/2
	O3 .919 .077 .177
	O5 .389 .218 .378
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	Titanite
	Kunz M, Arlt T, Stolz J
	American Mineralogist 85 (2000) 1465-1473
	In situ powder diffraction study of titanite (CaTiOSiO4) at high pressure
	and high temperature
	Sample #032 at P = 4.45 GPa, T = 338 K
	_database_code_amcsd 0002555
	6.9399 8.6524 6.4547 90 113.352 90 A2/a
	atom x y z
	Ca .25 .161 0
	Ti 1/2 0 1/2
	Si 3/4 .198 0
	O1 3/4 .047 1/2
	O3 .922 .077 .172
	O5 .392 .219 .381
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	Titanite
	Kunz M, Arlt T, Stolz J
	American Mineralogist 85 (2000) 1465-1473
	In situ powder diffraction study of titanite (CaTiOSiO4) at high pressure
	and high temperature
	Sample #033 at P = 4.36 GPa, T = 301 K
	_database_code_amcsd 0002556
	6.9414 8.6521 6.4553 90 113.357 90 A2/a
	atom x y z
	Ca .25 .162 0
	Ti 1/2 0 1/2
	Si 3/4 .196 0
	O1 3/4 .045 1/2
	O3 .923 .076 .174
	O5 .393 .221 .383
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	Titanite
	Kunz M, Arlt T, Stolz J
	American Mineralogist 85 (2000) 1465-1473
	In situ powder diffraction study of titanite (CaTiOSiO4) at high pressure
	and high temperature
	Sample #034 at P = 4.89 GPa, T = 656 K
	_database_code_amcsd 0002557
	6.9443 8.6582 6.4621 90 113.327 90 A2/a
	atom x y z
	Ca .25 .164 0
	Ti 1/2 0 1/2
	Si 3/4 .192 0
	O1 3/4 .056 1/2
	O3 .919 .069 .178
	O5 .394 .218 .388
	Download AMC data (View Text File) Download CIF data (View Text File) Download diffraction data (View Text File) View JMOL 3-D Structure
	Titanite
	Kunz M, Arlt T, Stolz J
	American Mineralogist 85 (2000) 1465-1473
	In situ powder diffraction study of titanite (CaTiOSiO4) at high pressure
	and high temperature
	Sample #035 at P = 4.34 GPa, T = 660 K
	_database_code_amcsd 0002558
	6.9534 8.6641 6.4730 90 113.361 90 A2/a
	atom x y z
	Ca .25 .165 0
	Ti 1/2 0 1/2
	Si 3/4 .194 0
	O1 3/4 .057 1/2
	O3 .917 .068 .171
	O5 .391 .211 .389
	Download AMC data (View Text File) Download CIF data (View Text File) Download diffraction data (View Text File) View JMOL 3-D Structure
	Titanite
	Kunz M, Arlt T, Stolz J
	American Mineralogist 85 (2000) 1465-1473
	In situ powder diffraction study of titanite (CaTiOSiO4) at high pressure
	and high temperature
	Sample #036 at P = 3.79 GPa, T = 662 K
	_database_code_amcsd 0002559
	6.9664 8.6728 6.4846 90 113.400 90 A2/a
	atom x y z
	Ca .25 .167 0
	Ti 1/2 0 1/2
	Si 3/4 .195 0
	O1 3/4 .059 1/2
	O3 .915 .066 .167
	O5 .390 .210 .390
	Download AMC data (View Text File) Download CIF data (View Text File) Download diffraction data (View Text File) View JMOL 3-D Structure
	Titanite
	Kunz M, Arlt T, Stolz J
	American Mineralogist 85 (2000) 1465-1473
	In situ powder diffraction study of titanite (CaTiOSiO4) at high pressure
	and high temperature
	Sample #037 at P = 2.87 GPa, T = 666 K
	_database_code_amcsd 0002560
	6.9915 8.6881 6.5068 90 113.492 90 A2/a
	atom x y z
	Ca .25 .1674 0
	Ti 1/2 0 1/2
	Si 3/4 .189 0
	O1 3/4 .050 1/2
	O3 .908 .066 .175
	O5 .386 .210 .398
	Download AMC data (View Text File) Download CIF data (View Text File) Download diffraction data (View Text File) View JMOL 3-D Structure
	Titanite
	Kunz M, Arlt T, Stolz J
	American Mineralogist 85 (2000) 1465-1473
	In situ powder diffraction study of titanite (CaTiOSiO4) at high pressure
	and high temperature
	Sample #038 at P = 2.74 GPa, T = 619 K
	_database_code_amcsd 0002561
	6.9926 8.6872 6.5068 90 113.494 90 A2/a
	atom x y z
	Ca .25 .168 0
	Ti 1/2 0 1/2
	Si 3/4 .191 0
	O1 3/4 .059 1/2
	O3 .907 .066 .174
	O5 .383 .206 .398
	Download AMC data (View Text File) Download CIF data (View Text File) Download diffraction data (View Text File) View JMOL 3-D Structure
	Titanite
	Kunz M, Arlt T, Stolz J
	American Mineralogist 85 (2000) 1465-1473
	In situ powder diffraction study of titanite (CaTiOSiO4) at high pressure
	and high temperature
	Sample #039 at P = 2.65 GPa, T = 576 K
	_database_code_amcsd 0002562
	6.9915 8.6849 6.5051 90 113.497 90 A2/a
	atom x y z
	Ca .25 .168 0
	Ti 1/2 0 1/2
	Si 3/4 .190 0
	O1 3/4 .058 1/2
	O3 .907 .065 .174
	O5 .381 .206 .396
	Download AMC data (View Text File) Download CIF data (View Text File) Download diffraction data (View Text File) View JMOL 3-D Structure
	Titanite
	Kunz M, Arlt T, Stolz J
	American Mineralogist 85 (2000) 1465-1473
	In situ powder diffraction study of titanite (CaTiOSiO4) at high pressure
	and high temperature
	Sample #040 at P = 2.51 GPa, T = 523 K
	_database_code_amcsd 0002563
	6.9929 8.6850 6.5059 90 113.508 90 A2/a
	atom x y z
	Ca .25 .168 0
	Ti 1/2 0 1/2
	Si 3/4 .190 0
	O1 3/4 .060 1/2
	O3 .907 .065 .174
	O5 .380 .207 .395
	Download AMC data (View Text File) Download CIF data (View Text File) Download diffraction data (View Text File) View JMOL 3-D Structure
	Titanite
	Kunz M, Arlt T, Stolz J
	American Mineralogist 85 (2000) 1465-1473
	In situ powder diffraction study of titanite (CaTiOSiO4) at high pressure
	and high temperature
	Sample #041 at P = 2.39 GPa, T = 481 K
	_database_code_amcsd 0002564
	6.9950 8.6858 6.5068 90 113.516 90 A2/a
	atom x y z
	Ca .25 .168 0
	Ti 1/2 0 1/2
	Si 3/4 .190 0
	O1 3/4 .063 1/2
	O3 .908 .065 .174
	O5 .379 .206 .393
	Download AMC data (View Text File) Download CIF data (View Text File) Download diffraction data (View Text File) View JMOL 3-D Structure
	Titanite
	Kunz M, Arlt T, Stolz J
	American Mineralogist 85 (2000) 1465-1473
	In situ powder diffraction study of titanite (CaTiOSiO4) at high pressure
	and high temperature
	Sample #042 at P = 2.25 GPa, T = 440 K
	_database_code_amcsd 0002565
	6.9982 8.6853 6.5079 90 113.523 90 P2_1/a
	atom x y z
	Ca .257 .917 .762
	Ti .524 .753 .238
	Si .727 .936 .758
	O1 .783 .807 .275
	O2 .913 .819 .912
	O3 .394 .948 .138
	O4 .912 .320 .445
	O5 .367 .473 .648
	Download AMC data (View Text File) Download CIF data (View Text File) Download diffraction data (View Text File) View JMOL 3-D Structure
	Titanite
	Kunz M, Arlt T, Stolz J
	American Mineralogist 85 (2000) 1465-1473
	In situ powder diffraction study of titanite (CaTiOSiO4) at high pressure
	and high temperature
	Sample #043 at P = 2.16 GPa, T = 399 K
	_database_code_amcsd 0002566
	6.9990 8.6860 6.5073 90 113.521 90 P2_1/a
	atom x y z
	Ca .254 .9172 .759
	Ti .524 .757 .235
	Si .727 .938 .758
	O1 .783 .817 .277
	O2 .909 .815 .909
	O3 .385 .936 .138
	O4 .911 .317 .446
	O5 .369 .470 .650
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	Titanite
	Kunz M, Arlt T, Stolz J
	American Mineralogist 85 (2000) 1465-1473
	In situ powder diffraction study of titanite (CaTiOSiO4) at high pressure
	and high temperature
	Sample #044 at P = 2.05 GPa, T = 354 K
	_database_code_amcsd 0002567
	6.9984 8.6846 6.5063 90 113.521 90 P2_1/a
	atom x y z
	Ca .255 .917 .759
	Ti .526 .759 .236
	Si .724 .936 .758
	O1 .782 .820 .274
	O2 .911 .816 .910
	O3 .382 .934 .137
	O4 .912 .316 .447
	O5 .372 .472 .656
	Download AMC data (View Text File) Download CIF data (View Text File) Download diffraction data (View Text File) View JMOL 3-D Structure
	Titanite
	Kunz M, Arlt T, Stolz J
	American Mineralogist 85 (2000) 1465-1473
	In situ powder diffraction study of titanite (CaTiOSiO4) at high pressure
	and high temperature
	Sample #045 at P = 1.88 GPa, T = 301 K
	_database_code_amcsd 0002568
	7.0014 8.6869 6.5081 90 113.533 90 P2_1/a
	atom x y z
	Ca .256 .9159 .762
	Ti .526 .757 .237
	Si .723 .937 .755
	O1 .779 .822 .275
	O2 .910 .817 .909
	O3 .377 .931 .134
	O4 .912 .315 .448
	O5 .374 .469 .659
	Download AMC data (View Text File) Download CIF data (View Text File) Download diffraction data (View Text File) View JMOL 3-D Structure
	Henritermierite
	Armbruster T, Kohler T, Libowitzky E, Friedrich A, Miletich R,
	Kunz M, Medenbach O, Gutzmer J
	American Mineralogist 86 (2001) 147-158
	Structure, compressibility, hydrogen bonding, and dehydration of the tetragonal
	Mn3+ hydrogarnet, henritermierite
	Sample: T = 100 K
	_database_code_amcsd 0002619
	12.468 12.468 11.894 90 90 90 *I4_1/acd
	.5 .25 .125
	atom x y z occ Biso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
	Mn1 0 0 0 .967 .00299 .00320 .00265 .00041 -.00043 -.00043
	Al1 0 0 0 .033 .00299 .00320 .00265 .00041 -.00043 -.00043
	Ca1 .36177 0 .25 .0034 .0041 .0042 0 0 -.00074
	Ca2 0 .25 .125 .00454 .00454 .0043 -.0011 0 0
	Si1 .11595 0 .25 .0027 .0037 .0030 0 0 -.0004
	O1 .29522 .71857 .09654 .0057 .0045 .0034 -.0005 .0002 -.0008
	O2 .15985 .55463 .05400 .0047 .0050 .0049 -.0011 .0007 .0008
	O3 .4427 .3601 .0219 .954 .0058 .0054 .0052 -.0006 .0013 -.0003
	Si2 .5 .25 .125 .044 .4
	H3 .432 .350 .083 .95 2.1
	O3a .454 .347 .030 .044 .79
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	Henritermierite
	Armbruster T, Kohler T, Libowitzky E, Friedrich A, Miletich R,
	Kunz M, Medenbach O, Gutzmer J
	American Mineralogist 86 (2001) 147-158
	Structure, compressibility, hydrogen bonding, and dehydration of the tetragonal
	Mn3+ hydrogarnet, henritermierite
	Sample: T = 293 K
	_database_code_amcsd 0002620
	12.489 12.489 11.909 90 90 90 *I4_1/acd
	.5 .25 .125
	atom x y z occ Biso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
	Mn1 0 0 0 .967 .00571 .00572 .00478 .00100 -.00063 -.00075
	Al1 0 0 0 .033 .00571 .00572 .00478 .00100 -.00063 -.00075
	Ca1 .36180 0 .25 .00605 .00740 .00775 0 0 -.00111
	Ca2 0 .25 .125 .00918 .00918 .0072 -.00300 0 0
	Si1 .11599 0 .25 .0045 .0057 .0046 0 0 -.00035
	O1 .29485 .71842 .09651 .0094 .0070 .0056 -.0009 .0003 -.0011
	O2 .15990 .55480 .05381 .0071 .0085 .0074 -.0018 .0008 .0012
	O3 .44271 .36023 .02146 .947 .0093 .0071 .0083 -.0014 .0022 -.0007
	Si2 .5 .25 .125 .047 .6
	H3 .433 .354 .080 .95 4.6
	O3a .456 .346 .036 .044 .79
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	Henritermierite
	Armbruster T, Kohler T, Libowitzky E, Friedrich A, Miletich R,
	Kunz M, Medenbach O, Gutzmer J
	American Mineralogist 86 (2001) 147-158
	Structure, compressibility, hydrogen bonding, and dehydration of the tetragonal
	Mn3+ hydrogarnet, henritermierite
	Sample: P = 8.6 GPa
	_database_code_amcsd 0002621
	12.1577 12.1577 11.6919 90 90 90 *I4_1/acd
	.5 .25 .125
	atom x y z occ Biso B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3)
	Mn1 0 0 0 .00133 .00149 .00164 .00018 -.00015 .00009
	Ca1 .36427 0 .25 .00149 .00172 .00190 0 0 .00009
	Ca2 0 .25 .125 .00172 .00172 .00173 -.00090 0 0
	Si1 .11789 0 .25 .947 .74
	O1 .29942 .71776 .09575 .91
	O2 .15909 .55218 .05617 .86
	O3 .44546 .35596 .02735 .76
	Si2 .5 .25 .125 .047 .8
	H3 .433 .354 .08 .95 5.0
	Download AMC data (View Text File) Download CIF data (View Text File) Download diffraction data (View Text File) View JMOL 3-D Structure
	Henritermierite
	Armbruster T, Kohler T, Libowitzky E, Friedrich A, Miletich R,
	Kunz M, Medenbach O, Gutzmer J
	American Mineralogist 86 (2001) 147-158
	Structure, compressibility, hydrogen bonding, and dehydration of the tetragonal
	Mn hydrogarnet, henritermierite
	Sample: T = 293 K after heating to 800 K
	_database_code_amcsd 0002622
	12.1225 12.1225 12.1225 90 90 90 Ia-3d
	atom x y z occ Biso
	Mn1 0 0 0 1.33
	Mn2 .312 .062 3/8 .044 .79
	Ca 0 .25 .125 1.42
	Si1 3/8 0 .25 .81 .9
	O .4627 -.0487 .1540 2.0
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	Hydroxylclinohumite
	Friedrich A, Lager G A, Kunz M, Chakoumakos B C, Smyth J R, Schultz A J
	American Mineralogist 86 (2001) 981-989
	Temperature-dependent single-crystal neutron diffraction study of natural
	chondrodite and clinohumite
	Sample from Val Malenco, Italy at T = 295 K
	_database_code_amcsd 0002660
	4.7344 10.286 13.713 101.042 90 90 P2_1/b
	atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
	Mg(1)c .5 0 .5 .89 .0077 .0063 .0105 .0067 .00006 .00042 .0026
	Fe(1)c .5 0 .5 .11 .0077 .0063 .0105 .0067 .00006 .00042 .0026
	Mg(1)n .4965 .9459 .27458 .89 .0080 .0040 .0119 .0078 .00017 .00093 .0008
	Fe(1)n .4965 .9459 .27458 .11 .0080 .0040 .0119 .0078 .00017 .00093 .0008
	Mg(2)5 .0137 .1399 .16997 .92 .0078 .0065 .0095 .0081 .00007 .00027 .0029
	Fe(2)5 .0137 .1399 .16997 .08 .0078 .0065 .0095 .0081 .00007 .00027 .0029
	Mg(2)6 .5103 .2504 .38774 .91 .0078 .0065 .0084 .0087 .00043 .00029 .0018
	Fe(2)6 .5103 .2504 .38774 .09 .0078 .0065 .0084 .0087 .00043 .00029 .0018
	Mg(3) .4894 .8763 .0436 .65 .0066 .0059 .0065 .0091 .0020 .0005 .0052
	Fe(3) .4894 .8763 .0436 .12 .0066 .0059 .0065 .0091 .0020 .0005 .0052
	Ti(3) .4894 .8763 .0436 .227 .0066 .0059 .0065 .0091 .0020 .0005 .0052
	Si1 .0730 .0666 .3899 .0062 .0027 .0092 .0070 .0005 .0005 .0022
	Si2 .0757 .1765 .8349 .0063 .0031 .0085 .0074 .0002 .0005 .0013
	O1,1 .7332 .0644 .3883 .0082 .0051 .0108 .0087 .0002 .0002 .0015
	O1,2 .2805 .4204 .38773 .0073 .0048 .0086 .0089 .0001 .0001 .0025
	O1,3 .2220 .1129 .29424 .0080 .0048 .0115 .0086 .0000 .0007 .0039
	O1,4 .2205 .1588 .48682 .0083 .0064 .0099 .0081 .0001 .0001 .0006
	O2,1 .2355 .3233 .16345 .0078 .0037 .0109 .0092 .0004 .0004 .0028
	O2,2 .7774 .9680 .16351 .0082 .0061 .0091 .0100 .0004 .0002 .0028
	O2,3 .7234 .2792 .2614 .0087 .0061 .0113 .0097 .0002 .0002 .0045
	O2,4 .7245 .2285 .0692 .0090 .0068 .0111 .0084 .0003 .0013 .0001
	O(H) .2569 .0448 .0534 .0133 .0123 .0141 .0129 .0000 .0040 .0006
	H .081 .0124 .0115 .46 .0207 .0166 .0235 .0209 .0038 .0064 .0004
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	Hydroxylclinohumite
	Friedrich A, Lager G A, Kunz M, Chakoumakos B C, Smyth J R, Schultz A J
	American Mineralogist 86 (2001) 981-989
	Temperature-dependent single-crystal neutron diffraction study of natural
	chondrodite and clinohumite
	Sample: from Val Malenco, Italy at T = 100 K
	_database_code_amcsd 0002661
	4.7282 10.273 13.702 101.004 90 90 P2_1/b
	atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
	Mg(1)c .5 0 .5 .91 .0047 .0024 .0073 .0046 .0010 .0009 .0015
	Fe(1)c .5 0 .5 .09 .0047 .0024 .0073 .0046 .0010 .0009 .0015
	Mg(1)n .4961 .9458 .2747 .89 .0053 .0036 .0081 .0044 .0000 .0001 .0013
	Fe(1)n .4961 .9458 .2747 .11 .0053 .0036 .0081 .0044 .0000 .0001 .0013
	Mg(2)5 .0139 .1400 .1699 .92 .0052 .0039 .0064 .0055 .0001 .0002 .0015
	Fe(2)5 .0139 .1400 .1699 .08 .0052 .0039 .0064 .0055 .0001 .0002 .0015
	Mg(2)6 .5097 .2501 .3880 .91 .0055 .0028 .0075 .0060 .0008 .0002 .0010
	Fe(2)6 .5097 .2501 .3880 .09 .0055 .0028 .0075 .0060 .0008 .0002 .0010
	Mg(3) .4890 .8766 .0436 .65 .0040 .0048 .0025 .0053 .0013 .0007 .0019
	Fe(3) .4890 .8766 .0436 .13 .0040 .0048 .0025 .0053 .0013 .0007 .0019
	Ti(3) .4890 .8766 .0436 .227 .0040 .0048 .0025 .0053 .0013 .0007 .0019
	Si1 .0736 .0673 .3900 .0049 .0026 .0070 .0052 .0008 .0000 .0013
	Si2 .0760 .1764 .8351 .0048 .0027 .0070 .0044 .0003 .0001 .0002
	O1,1 .7322 .0645 .3882 .0057 .0027 .0090 .0053 .0002 .0000 .0015
	O1,2 .2801 .4203 .3879 .0063 .0048 .0069 .0075 .0004 .0010 .0020
	O1,3 .2224 .1126 .2941 .0061 .0041 .0088 .0055 .0003 .0007 .0016
	O1,4 .2212 .1585 .4866 .0060 .0032 .0085 .0060 .0009 .0003 .0005
	O2,1 .2352 .3237 .1634 .0064 .0031 .0093 .0068 .0005 .0003 .0017
	O2,2 .7769 .9683 .1632 .0061 .0043 .0081 .0063 .0000 .0002 .0020
	O2,3 .7233 .2791 .2616 .0064 .0034 .0096 .0070 .0001 .0002 .0036
	O2,4 .7256 .2281 .0691 .0068 .0056 .0079 .0068 .0001 .0018 .0005
	O(H) .2562 .0450 .0534 .0108 .0102 .0115 .0098 .0005 .0032 .0005
	H .082 .0114 .0110 .48 .0196 .0125 .0204 .0239 .0037 .0055 .0018
	Download AMC data (View Text File) Download CIF data (View Text File) Download diffraction data (View Text File) View JMOL 3-D Structure
	Hydroxylclinohumite
	Friedrich A, Lager G A, Kunz M, Chakoumakos B C, Smyth J R, Schultz A J
	American Mineralogist 86 (2001) 981-989
	Temperature-dependent single-crystal neutron diffraction study of natural
	chondrodite and clinohumite
	Sample: from Val Malenco, Italy at T = 20 K
	_database_code_amcsd 0002662
	4.7313 10.274 13.695 101.029 90 90 P2_1/b
	atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
	Mg(1)c .5 0 .5 .91 .0044 .0026 .0068 .0042 .0003 .0001 .0017
	Fe(1)c .5 0 .5 .09 .0044 .0026 .0068 .0042 .0003 .0001 .0017
	Mg(1)n .4966 .9457 .2747 .89 .0045 .0013 .0070 .0050 .0002 .0002 .0008
	Fe(1)n .4966 .9457 .2747 .11 .0045 .0013 .0070 .0050 .0002 .0002 .0008
	Mg(2)5 .0145 .1403 .1700 .92 .0046 .0024 .0065 .0054 .0001 .0007 .0024
	Fe(2)5 .0145 .1403 .1700 .08 .0046 .0024 .0065 .0054 .0001 .0007 .0024
	Mg(2)6 .5095 .2495 .3879 .93 .0044 .0021 .0060 .0052 .0002 .0004 .0013
	Fe(2)6 .5095 .2495 .3879 .07 .0044 .0021 .0060 .0052 .0002 .0004 .0013
	Mg(3) .4890 .8766 .0437 .65 .0035 .0025 .0031 .0062 .0027 .0007 .0039
	Fe(3) .4890 .8766 .0437 .13 .0035 .0025 .0031 .0062 .0027 .0007 .0039
	Ti(3) .4890 .8766 .0437 .227 .0035 .0025 .0031 .0062 .0027 .0007 .0039
	Si1 .0736 .0670 .3900 .0046 .0025 .0064 .0055 .0001 .0005 .0024
	Si2 .0751 .1765 .8351 .0043 .0011 .0070 .0048 .0004 .0005 .0009
	O1,1 .7323 .0643 .3882 .0054 .0024 .0073 .0064 .0002 .0003 .0009
	O1,2 .2806 .4202 .3880 .0053 .0043 .0056 .0065 .0006 .0001 .0023
	O1,3 .2221 .1127 .2941 .0061 .0033 .0085 .0066 .0005 .0003 .0019
	O1,4 .2212 .1588 .4866 .0055 .0036 .0072 .0054 .0005 .0004 .0005
	O2,1 .2350 .3234 .1633 .0055 .0015 .0078 .0079 .0013 .0005 .0027
	O2,2 .7768 .9688 .1633 .0057 .0030 .0072 .0072 .0000 .0000 .0019
	O2,3 .7236 .2792 .2615 .0058 .0027 .0086 .0072 .0004 .0002 .0043
	O2,4 .7253 .2286 .0690 .0063 .0045 .0066 .0075 .0001 .0011 .0007
	O(H) .2563 .0450 .0534 .0107 .0095 .0121 .0103 .0005 .0034 .0011
	H1 .083 .0126 .0114 .47 .0188 .0154 .0213 .0191 .0020 .0083 .0018
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	Clinohumite
	Friedrich A, Lager G A, Kunz M, Chakoumakos B C, Smyth J R, Schultz A J
	American Mineralogist 86 (2001) 981-989
	Temperature-dependent single-crystal neutron diffraction study of natural
	chondrodite and clinohumite
	Sample: from Kukh-i-Lal, Pamir, Tadjikistan at T = 295 K
	_database_code_amcsd 0002663
	4.7404 10.2380 13.651 100.909 90 90 P2_1/b
	atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
	Mg(1)c .5 0 .5 .0059 .0052 .0077 .0054 .00010 .00006 .00267
	Mg(1)n .4973 .9463 .27416 .0059 .0052 .0070 .0049 .00019 .00026 .00003
	Mg(2)5 .0109 .1401 .16985 .0061 .0065 .0058 .0065 .00013 .00016 .00221
	Mg(2)6 .5085 .2502 .38824 .0058 .0058 .0054 .0064 .00012 .00021 .00126
	Mg(3) .4921 .8764 .0434 .896 .0048 .0055 .0046 .0049 .0002 .0009 .0023
	Ti(3) .4921 .8764 .0434 .104 .0048 .0055 .0046 .0049 .0002 .0009 .0023
	Si1 .0730 .0664 .3896 .0042 .0036 .0049 .0041 .0001 .0009 .0010
	Si2 .0764 .1769 .8352 .0038 .0024 .0048 .0042 .0002 .0001 .0006
	O1,1 .7331 .0643 .38799 .0054 .0039 .0069 .0056 .00029 .00057 .00150
	O1,2 .2785 .41952 .38773 .0056 .0056 .0049 .0065 .00066 .00038 .00158
	O1,3 .2227 .1122 .29331 .0058 .0058 .0070 .0052 .00027 .00033 .00256
	O1,4 .2217 .1586 .48644 .0058 .0052 .0066 .0052 .00084 .00002 .00007
	O2,1 .2358 .3229 .16276 .0054 .0034 .0067 .0065 .00008 .00010 .00176
	O2,2 .7778 .96863 .16281 .0061 .0068 .0052 .0064 .00020 .00016 .00126
	O2,3 .7244 .2797 .26225 .0060 .0057 .0073 .0056 .00012 .00023 .00294
	O2,4 .7274 .2274 .06980 .0061 .0057 .0064 .0056 .00004 .00120 .00032
	O(H) .2616 .0458 .05494 .44 .0082 .0090 .0076 .0085 .00085 .00340 .00188
	H .088 .0120 .0116 .40 .0209 .0164 .0240 .0203 .0042 .0060 .0017
	F .2616 .0458 .05495 .54 .0082 .0090 .0076 .0085 .00085 .0034 .00188
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	Clinohumite
	Friedrich A, Lager G A, Kunz M, Chakoumakos B C, Smyth J R, Schultz A J
	American Mineralogist 86 (2001) 981-989
	Temperature-dependent single-crystal neutron diffraction study of natural
	chondrodite and clinohumite
	Sample: from Kukh-i-Lal, Pamir, Tadjikistan at T = 100 K
	_database_code_amcsd 0002664
	4.7366 10.226 13.636 100.904 90 90 P2_1/b
	atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
	Mg(1)c .5 0 .5 .0033 .0027 .0049 .0028 .00000 .0002 .00201
	Mg(1)n .4971 .9462 .27420 .0031 .0025 .0043 .0025 .00004 .0001 .00054
	Mg(2)5 .0107 .1403 .16975 .0036 .0039 .0035 .0038 .00030 .0002 .00191
	Mg(2)6 .5084 .2497 .38817 .0035 .0035 .0041 .0029 .00083 .0004 .00099
	Mg(3) .4921 .8768 .0435 .886 .0016 .0026 .0009 .0022 .00104 .0001 .00237
	Ti(3) .4921 .8768 .0435 .114 .0016 .0026 .0009 .0022 .00104 .0001 .00237
	Si1 .0737 .0663 .3894 .0020 .0007 .0034 .0020 .0001 .0003 .0009
	Si2 .0758 .1767 .8350 .0027 .0032 .0035 .0012 .0001 .0002 .0000
	O1,1 .7338 .0642 .38791 .0031 .0028 .0037 .0030 .00010 .00003 .00144
	O1,2 .2782 .4193 .38780 .0034 .0035 .0035 .0035 .00054 .00031 .00105
	O1,3 .2231 .1122 .29322 .0033 .0037 .0035 .0029 .00030 .00079 .00089
	O1,4 .2222 .1586 .48660 .0036 .0035 .0039 .0035 .00003 .00015 .00108
	O2,1 .2347 .3228 .16275 .0031 .0022 .0038 .0034 .00008 .00061 .00094
	O2,2 .7771 .9689 .16261 .0034 .0040 .0030 .0035 .00003 .00006 .00105
	O2,3 .7251 .2797 .26241 .0036 .0043 .0040 .0028 .00011 .00076 .00148
	O2,4 .7285 .2270 .06971 .0035 .0037 .0044 .0024 .00038 .00043 .00033
	O(H) .2620 .0459 .05503 .52 .0064 .0078 .0059 .0057 .00043 .00309 .00113
	H .088 .0118 .0118 .41 .0190 .0157 .0199 .0193 .0025 .0072 .0025
	F .2620 .0459 .05503 .49 .0064 .0078 .0059 .0057 .0004 .0031 .0011
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	Clinohumite
	Friedrich A, Lager G A, Kunz M, Chakoumakos B C, Smyth J R, Schultz A J
	American Mineralogist 86 (2001) 981-989
	Temperature-dependent single-crystal neutron diffraction study of natural
	chondrodite and clinohumite
	Sample: from Kukh-i-Lal, Pamir, Tadjikistan at T = 20 K
	_database_code_amcsd 0002665
	4.7362 10.226 13.635 100.904 90 90 P2_1/b
	atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
	Mg(1)c .5 0 .5 .0031 .0024 .0041 .0032 .00042 .00049 .00148
	Mg(1)n .4974 .9463 .27424 .0032 .0030 .0043 .0023 .00023 .00047 .00058
	Mg(2)5 .0108 .1403 .16970 .0035 .0038 .0037 .0031 .00091 .00021 .00117
	Mg(2)6 .5086 .2495 .38812 .0033 .0036 .0032 .0033 .00044 .00057 .00115
	Mg(3) .4925 .8764 .0436 .892 .0020 .0027 .0015 .0024 .0004 .0005 .0021
	Ti(3) .4925 .8764 .0436 .108 .0020 .0027 .0015 .0024 .0004 .0005 .0021
	Si1 .0735 .0663 .3892 .0022 .0018 .0030 .0022 .0003 .0006 .0014
	Si2 .0756 .1766 .8350 .0023 .0025 .0027 .0017 .0002 .0000 .0004
	O1,1 .7329 .0642 .38787 .0031 .0026 .0042 .0028 .00029 .0009 .00108
	O1,2 .2785 .4193 .38777 .0035 .0037 .0040 .0032 .00015 .0002 .00142
	O1,3 .2235 .1121 .29319 .0034 .0036 .0044 .0027 .00025 .0000 .00140
	O1,4 .2227 .1586 .48637 .0037 .0045 .0037 .0029 .00040 .0005 .00037
	O2,1 .2357 .3229 .16281 .0032 .0022 .0042 .0035 .00019 .0003 .00114
	O2,2 .7777 .9688 .16277 .0033 .0041 .0030 .0031 .00019 .0003 .00095
	O2,3 .7249 .2796 .26237 .0033 .0039 .0045 .0018 .00023 .0002 .00131
	O2,4 .7279 .2271 .06967 .0034 .0033 .0035 .0033 .00010 .0004 .00001
	O(H) .2613 .0461 .05508 .52 .0060 .0077 .0051 .0054 .00047 .0028 .00094
	H .088 .0118 .0122 .42 .0205 .0140 .0245 .0216 .0031 .0058 .0002
	F .2613 .0461 .05508 .49 .0060 .0077 .0051 .0054 .0005 .0028 .00094
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	Chondrodite
	Friedrich A, Lager G A, Kunz M, Chakoumakos B C, Smyth J R, Schultz A J
	American Mineralogist 86 (2001) 981-989
	Temperature-dependent single-crystal neutron diffraction study of natural
	chondrodite and clinohumite
	Sample from Tilley Foster Mine, Brewster, NY at T = 295 K
	_database_code_amcsd 0002666
	4.7401 10.2843 7.8831 109.097 90 90 P2_1/b
	atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
	Mg(1) .5 0 .5 .880 .0089 .00643 .00867 .01003 .00046 .00028 .00184
	Fe(1) .5 0 .5 .120 .0089 .00643 .00867 .01003 .00046 .00028 .00184
	Mg(2) .0104 .17356 .3072 .0078 .00628 .00694 .01029 .00027 .00016 .00299
	Mg(3) .4921 .88631 .0792 .0088 .00784 .00850 .00961 .00005 .00039 .00289
	Si1 .0760 .1442 .7040 .0067 .0034 .0073 .0089 .00003 .00029 .00250
	O1 .7792 .00099 .2941 .0086 .00734 .00758 .01077 .00008 .00016 .00323
	O2 .7268 .24079 .1251 .0087 .00645 .00786 .00997 .00016 .00067 .00112
	O3 .2238 .16899 .5286 .0090 .00687 .01006 .00995 .00029 .00020 .00414
	O4 .2646 .85471 .2946 .0086 .00505 .00926 .01092 .00008 .00002 .00306
	O(H) .2593 .05668 .0988 .430 .0114 .01050 .00973 .01374 .00166 .00327 .00402
	H .0895 .0138 .0190 .430 .0269 .0145 .0304 .0280 .0045 .0067 .0029
	F .2593 .05668 .0988 .570 .0114 .01050 .00973 .01374 .00166 .00327 .00402
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	Chondrodite
	Friedrich A, Lager G A, Kunz M, Chakoumakos B C, Smyth J R, Schultz A J
	American Mineralogist 86 (2001) 981-989
	Temperature-dependent single-crystal neutron diffraction study of natural
	chondrodite and clinohumite
	Sample: from Tilley Foster Mine, Brewster, NY at T = 100 K
	_database_code_amcsd 0002667
	4.7345 10.2674 7.8716 109.060 90 90 P2_1/b
	atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
	Mg(1) .5 0 .5 .89 .0060 .00568 .00538 .00548 .00019 .00001 .00048
	Fe(1) .5 0 .5 .11 .0060 .00568 .00538 .00548 .00019 .00001 .00048
	Mg(2) .0102 .17377 .3069 .0054 .00476 .00497 .00568 .00002 .00031 .00114
	Mg(3) .4924 .88658 .0794 .0066 .00622 .00624 .00638 .00012 .00012 .00154
	Si1 .0758 .1442 .7041 .0054 .0039 .0055 .0055 .00010 .00007 .00091
	O1 .7788 .00120 .2940 .0066 .00635 .00599 .00680 .00004 .00018 .00169
	O2 .7272 .24065 .1252 .0066 .00572 .00582 .00642 .00004 .00060 .00024
	O3 .2239 .16886 .5284 .0069 .00614 .00737 .00642 .00020 .00008 .00218
	O4 .2649 .85492 .2948 .0066 .00475 .00695 .00683 .00023 .00004 .00147
	O(H) .2590 .05679 .0987 .432 .0086 .00875 .00748 .00862 .00091 .00240 .00207
	H .0885 .0135 .0194 .432 .0218 .0118 .0258 .0215 .0035 .0052 .0027
	F .2590 .05679 .0987 .568 .0086 .00875 .00748 .00862 .00091 .00240 .00207
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	Chondrodite
	Friedrich A, Lager G A, Kunz M, Chakoumakos B C, Smyth J R, Schultz A J
	American Mineralogist 86 (2001) 981-989
	Temperature-dependent single-crystal neutron diffraction study of natural
	chondrodite and clinohumite
	Sample from Tilley Foster Mine, Brewster, NY at T = 10 K
	_database_code_amcsd 0002668
	4.7321 10.2641 7.8673 109.052 90 90 P2_1/b
	atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
	Mg(1) .5 0 .5 .89 .0055 .00398 .00584 .00492 .00006 .00005 .00021
	Fe(1) .5 0 .5 .11 .0055 .00398 .00584 .00492 .00006 .00005 .00021
	Mg(2) .0102 .17382 .3069 .0050 .00345 .00476 .00582 .00036 .00030 .00095
	Mg(3) .4925 .88651 .0795 .0060 .00501 .00612 .00599 .00044 .00038 .00127
	Si1 .0761 .1443 .7041 .0048 .0034 .0050 .0052 .00021 .00025 .00094
	O1 .7789 .00113 .2939 .0061 .00528 .00586 .00650 .00000 .00001 .00153
	O2 .7273 .24056 .1251 .0061 .00456 .00592 .00612 .00040 .00068 .00024
	O3 .2241 .16887 .5284 .0063 .00483 .00708 .00617 .00011 .00018 .00195
	O4 .2651 .85480 .2947 .0063 .00425 .00684 .00668 .00023 .00027 .00143
	O(H) .2590 .05677 .0987 .422 .0080 .00788 .00694 .00832 .00094 .00235 .00185
	H .0896 .0139 .0192 .422 .0201 .0100 .0232 .0200 .0029 .0034 .0003
	F .2590 .05677 .0987 .578 .0080 .00788 .00694 .0083 .00094 .00235 .00185
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	Chondrodite
	Friedrich A, Lager G A, Ulmer P, Kunz M, Marshall W G
	American Mineralogist 87 (2002) 931-939
	High-pressure single-crystal X-ray and powder neutron study of
	F,OH/OD-chondrodite: Compressibility, structure, and hydrogen bonding
	Sample: P = 0.0001 GPa, X-ray
	_database_code_amcsd 0002860
	4.7328 10.2765 7.8760 109.081 90 90 P2_1/b
	atom x y z occ Uiso
	MgM1 1/2 0 1/2 .90 .009
	FeM1 1/2 0 1/2 .10 .009
	MgM2 .0115 .1731 .3076 .008
	MgM3 .4922 .8868 .0783 .010
	Si .0773 .1432 .7051 .0085
	O1 .782 -.001 .295 .013
	O2 .727 .243 .125 .011
	O3 .223 .165 .532 .013
	O4 .266 .852 .296 .013
	OH5 .261 .056 .100 .42 .014
	F5 .261 .056 .100 .58 .014
	Download AMC data (View Text File) Download CIF data (View Text File) Download diffraction data (View Text File) View JMOL 3-D Structure
	Chondrodite
	Friedrich A, Lager G A, Ulmer P, Kunz M, Marshall W G
	American Mineralogist 87 (2002) 931-939
	High-pressure single-crystal X-ray and powder neutron study of
	F,OH/OD-chondrodite: Compressibility, structure, and hydrogen bonding
	Sample: P = 4.952 GPa, X-ray
	_database_code_amcsd 0002861
	4.6881 10.1222 7.7660 108.989 90 90 P2_1/b
	atom x y z occ Uiso
	MgM1 1/2 0 1/2 .90 .010
	FeM1 1/2 0 1/2 .10 .010
	MgM2 .0097 .1746 .3054 .008
	MgM3 .4917 .8871 .0791 .009
	Si .0760 .1441 .7045 .008
	O1 .780 .000 .2936 .014
	O2 .729 .241 .125 .011
	O3 .225 .167 .5286 .014
	O4 .2678 .854 .293 .013
	OH5 .2581 .057 .0985 .42 .014
	F5 .2581 .057 .0985 .58 .014
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	Chondrodite
	Friedrich A, Lager G A, Ulmer P, Kunz M, Marshall W G
	American Mineralogist 87 (2002) 931-939
	High-pressure single-crystal X-ray and powder neutron study of
	F,OH/OD-chondrodite: Compressibility, structure, and hydrogen bonding
	Sample: P = 9.550 GPa, X-ray
	_database_code_amcsd 0002862
	4.65459 10.0033 7.6828 108.939 90 90 P2_1/b
	atom x y z occ Uiso
	MgM1 1/2 0 1/2 .90 .010
	FeM1 1/2 0 1/2 .10 .010
	MgM2 .0106 .1748 .3054 .009
	MgM3 .4924 .8885 .0800 .010
	Si .0754 .1444 .7038 .010
	O1 .778 .001 .296 .014
	O2 .7306 .239 .123 .010
	O3 .228 .169 .526 .013
	O4 .2694 .853 .295 .013
	OH5 .2581 .056 .0983 .42 .015
	F5 .2581 .056 .0983 .58 .015
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	Chondrodite
	Friedrich A, Lager G A, Ulmer P, Kunz M, Marshall W G
	American Mineralogist 87 (2002) 931-939
	High-pressure single-crystal X-ray and powder neutron study of
	F,OH/OD-chondrodite: Compressibility, structure, and hydrogen bonding
	Sample: P = 1.26 GPa, Neutron
	_database_code_amcsd 0002863
	4.7179 10.2247 7.8290 109.01 90 90 P2_1/b
	atom x y z occ Uiso
	MgM1 1/2 0 1/2 .0025
	MgM2 .013 .1748 .306 .0025
	MgM3 .495 .8870 .0796 .0025
	Si .0772 .1417 .703 .006
	O1 .775 .0017 .297 .0049
	O2 .732 .2419 .124 .0049
	O3 .225 .1681 .528 .0049
	O4 .267 .8570 .296 .0049
	O5 .263 .058 .103 .45 .008
	F5 .263 .058 .103 .55 .008
	D .108 .022 .019 .45 .040
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	Chondrodite
	Friedrich A, Lager G A, Ulmer P, Kunz M, Marshall W G
	American Mineralogist 87 (2002) 931-939
	High-pressure single-crystal X-ray and powder neutron study of
	F,OH/OD-chondrodite: Compressibility, structure, and hydrogen bonding
	Sample: P = 2.89 GPa, Neutron
	_database_code_amcsd 0002864
	4.7024 10.1742 7.7938 109.00 90 90 P2_1/b
	atom x y z occ Uiso
	MgM1 1/2 0 1/2 .0034
	MgM2 .010 .1748 .305 .0034
	MgM3 .501 .8860 .079 .0034
	Si .0767 .1410 .706 .004
	O1 .774 .0034 .299 .0063
	O2 .729 .2394 .124 .0063
	O3 .223 .1695 .530 .0063
	O4 .266 .8578 .300 .0063
	O5 .263 .059 .106 .45 .002
	F5 .263 .059 .106 .55 .002
	D .103 .022 .020 .45 .030
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	Chondrodite
	Friedrich A, Lager G A, Ulmer P, Kunz M, Marshall W G
	American Mineralogist 87 (2002) 931-939
	High-pressure single-crystal X-ray and powder neutron study of
	F,OH/OD-chondrodite: Compressibility, structure, and hydrogen bonding
	Sample: P = 3.87 GPa, Neutron
	_database_code_amcsd 0002865
	4.6939 10.1458 7.7722 108.98 90 90 P2_1/b
	atom x y z occ Uiso
	MgM1 1/2 0 1/2 .0013
	MgM2 .011 .1746 .3050 .0013
	MgM3 .493 .8858 .0786 .0013
	Si .0769 .1407 .704 .003
	O1 .771 .0022 .295 .0052
	O2 .731 .2413 .124 .0052
	O3 .227 .1685 .5278 .0052
	O4 .2676 .8565 .297 .0052
	O5 .262 .059 .103 .45 .006
	F5 .262 .059 .103 .55 .006
	D .099 .021 .024 .45 .031
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	Chondrodite
	Friedrich A, Lager G A, Ulmer P, Kunz M, Marshall W G
	American Mineralogist 87 (2002) 931-939
	High-pressure single-crystal X-ray and powder neutron study of
	F,OH/OD-chondrodite: Compressibility, structure, and hydrogen bonding
	Sample: P = 5.27 GPa, Neutron
	_database_code_amcsd 0002866
	4.6827 10.1055 7.7449 108.98 90 90 P2_1/b
	atom x y z occ Uiso
	MgM1 1/2 0 1/2 .0022
	MgM2 .011 .1750 .303 .0022
	MgM3 .494 .8864 .0781 .0022
	Si .0775 .1409 .702 .001
	O1 .773 .0022 .296 .0052
	O2 .729 .2411 .123 .0052
	O3 .227 .1692 .525 .0052
	O4 .268 .8565 .296 .0052
	O5 .264 .0572 .101 .45 .002
	F5 .264 .0572 .101 .55 .002
	D .105 .015 .024 .45 .038
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	Chondrodite
	Friedrich A, Lager G A, Ulmer P, Kunz M, Marshall W G
	American Mineralogist 87 (2002) 931-939
	High-pressure single-crystal X-ray and powder neutron study of
	F,OH/OD-chondrodite: Compressibility, structure, and hydrogen bonding
	Sample: P = 7.04 GPa, Neutron
	_database_code_amcsd 0002867
	4.6688 10.0589 7.7127 108.98 90 90 P2_1/b
	atom x y z occ Uiso
	Mg1 1/2 0 1/2 .0007
	Mg2 .012 .1746 .304 .0007
	Mg3 .497 .8878 .0787 .0007
	Si .0770 .1419 .705 .001
	O1 .774 .0028 .294 .0030
	O2 .735 .2391 .123 .0030
	O3 .225 .1696 .525 .0030
	O4 .268 .8565 .295 .0030
	O5 .261 .057 .100 .45 .006
	F5 .261 .057 .100 .55 .006
	D .102 .021 .027 .45 .037
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	Magnesite
	Fiquet G, Guyot F, Kunz M, Matas J, Andrault D, Hanfland M
	American Mineralogist 87 (2002) 1261-1265
	Structural refinements of magnesite at very high pressure
	Sample: P = 23.1 GPa
	_database_code_amcsd 0002899
	4.4818 4.4818 13.9150 90 90 120 R-3c
	atom x y z
	Mg 0 0 0
	C 0 0 .25
	O .2848 0 .25
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	Magnesite
	Fiquet G, Guyot F, Kunz M, Matas J, Andrault D, Hanfland M
	American Mineralogist 87 (2002) 1261-1265
	Structural refinements of magnesite at very high pressure
	Sample: P = 29.9 GPa
	_database_code_amcsd 0002900
	4.4560 4.4560 13.7092 90 90 120 R-3c
	atom x y z
	Mg 0 0 0
	C 0 0 .25
	O .2926 0 .25
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	Magnesite
	Fiquet G, Guyot F, Kunz M, Matas J, Andrault D, Hanfland M
	American Mineralogist 87 (2002) 1261-1265
	Structural refinements of magnesite at very high pressure
	Sample: P = 41.3 GPa
	_database_code_amcsd 0002901
	4.4044 4.4044 13.3797 90 90 120 R-3c
	atom x y z
	Mg 0 0 0
	C 0 0 .25
	O .3014 0 .25
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	Magnesite
	Fiquet G, Guyot F, Kunz M, Matas J, Andrault D, Hanfland M
	American Mineralogist 87 (2002) 1261-1265
	Structural refinements of magnesite at very high pressure
	Sample: P = 45.6 GPa
	_database_code_amcsd 0002902
	4.3895 4.3895 13.2938 90 90 120 R-3c
	atom x y z
	Mg 0 0 0
	C 0 0 .25
	O .3032 0 .25
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	Magnesite
	Fiquet G, Guyot F, Kunz M, Matas J, Andrault D, Hanfland M
	American Mineralogist 87 (2002) 1261-1265
	Structural refinements of magnesite at very high pressure
	Sample: P = 51.8 GPa
	_database_code_amcsd 0002903
	4.3675 4.3675 13.1387 90 90 120 R-3c
	atom x y z
	Mg 0 0 0
	C 0 0 .25
	O .3073 0 .25
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	Magnesite
	Fiquet G, Guyot F, Kunz M, Matas J, Andrault D, Hanfland M
	American Mineralogist 87 (2002) 1261-1265
	Structural refinements of magnesite at very high pressure
	Sample: P = 56.6 GPa
	_database_code_amcsd 0002904
	4.3530 4.3530 13.0325 90 90 120 R-3c
	atom x y z
	Mg 0 0 0
	C 0 0 .25
	O .3066 0 .25
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	Magnesite
	Fiquet G, Guyot F, Kunz M, Matas J, Andrault D, Hanfland M
	American Mineralogist 87 (2002) 1261-1265
	Structural refinements of magnesite at very high pressure
	Sample: P = 60.2 GPa
	_database_code_amcsd 0002905
	4.3401 4.3401 12.9538 90 90 120 R-3c
	atom x y z
	Mg 0 0 0
	C 0 0 .25
	O .2967 0 .25
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	Magnesite
	Fiquet G, Guyot F, Kunz M, Matas J, Andrault D, Hanfland M
	American Mineralogist 87 (2002) 1261-1265
	Structural refinements of magnesite at very high pressure
	Sample: P = 70.7 GPa
	_database_code_amcsd 0002906
	4.3138 4.3138 12.7762 90 90 120 R-3c
	atom x y z
	Mg 0 0 0
	C 0 0 .25
	O .2919 0 .25
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	Magnesite
	Fiquet G, Guyot F, Kunz M, Matas J, Andrault D, Hanfland M
	American Mineralogist 87 (2002) 1261-1265
	Structural refinements of magnesite at very high pressure
	Sample: P = 71.2 GPa
	_database_code_amcsd 0002907
	4.3102 4.3102 12.7451 90 90 120 R-3c
	atom x y z
	Mg 0 0 0
	C 0 0 .25
	O .3020 0 .25
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	Magnesite
	Fiquet G, Guyot F, Kunz M, Matas J, Andrault D, Hanfland M
	American Mineralogist 87 (2002) 1261-1265
	Structural refinements of magnesite at very high pressure
	Sample: P = 75.7 GPa
	_database_code_amcsd 0002908
	4.2981 4.2981 12.6690 90 90 120 R-3c
	atom x y z
	Mg 0 0 0
	C 0 0 .25
	O .2970 0 .25
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	Magnesite
	Fiquet G, Guyot F, Kunz M, Matas J, Andrault D, Hanfland M
	American Mineralogist 87 (2002) 1261-1265
	Structural refinements of magnesite at very high pressure
	Sample: P = 82.6 GPa
	_database_code_amcsd 0002909
	4.2783 4.2783 12.5461 90 90 120 R-3c
	atom x y z
	Mg 0 0 0
	C 0 0 .25
	O .2960 0 .25
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	Malayaite
	Rath S, Kunz M, Miletich R
	American Mineralogist 88 (2003) 293-300
	Pressure-induced phase transition in malayaite, CaSnOSiO4
	Sample: at P = 0.0 GPa
	_database_code_amcsd 0002981
	7.1523 8.8902 6.6677 90 113.362 90 A2/a
	atom x y z Uiso
	Ca .25 .6628 .5 .025
	Sn .5 .5 0 .009
	Si .75 .6815 .5 .0107
	O1 .75 .587 0 .010
	O2 .9147 .5679 .676 .010
	O3 .370 .7116 .888 .010
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	Malayaite
	Rath S, Kunz M, Miletich R
	American Mineralogist 88 (2003) 293-300
	Pressure-induced phase transition in malayaite, CaSnOSiO4
	Sample: at P = 4.238 GPa
	_database_code_amcsd 0002982
	7.0560 8.8436 6.5629 90 112.948 90 A2/a
	atom x y z Uiso
	Ca .25 .6607 .5 .0260
	Sn .5 .5 0 .0097
	Si .75 .6834 .5 .0105
	O1 .75 .591 0 .010
	O2 .9177 .568 .672 .010
	O3 .370 .711 .887 .010
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	Malayaite
	Rath S, Kunz M, Miletich R
	American Mineralogist 88 (2003) 293-300
	Pressure-induced phase transition in malayaite, CaSnOSiO4
	Sample: at P = 4.505 GPa
	_database_code_amcsd 0002983
	7.0498 8.8402 6.5573 90 112.925 90 A2/a
	atom x y z Uiso
	Ca .25 .6608 .5 .0276
	Sn .5 .5 0 .0101
	Si .75 .6823 .5 .0101
	O1 .75 .588 0 .010
	O2 .9179 .569 .6722 .010
	O3 .3700 .712 .8864 .010
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	Malayaite
	Rath S, Kunz M, Miletich R
	American Mineralogist 88 (2003) 293-300
	Pressure-induced phase transition in malayaite, CaSnOSiO4
	Sample: at P = 5.769 GPa
	_database_code_amcsd 0002984
	7.0252 8.8281 6.5318 89.861 112.840 90.171 A-1
	atom x y z Uiso
	Ca .2462 .662 .502 .0283
	Sn .5 .5 0 .0114
	Sn2 0 .5 0 .0116
	Si .7494 .682 .499 .0121
	O1 .753 .589 .002 .010
	O2 .919 .568 .671 .010
	O22 -.419 .567 -.673 .010
	O3 .370 .712 .886 .010
	O32 .131 .713 -.883 .010
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	Malayaite
	Rath S, Kunz M, Miletich R
	American Mineralogist 88 (2003) 293-300
	Pressure-induced phase transition in malayaite, CaSnOSiO4
	Sample: at P = 7.33 GPa
	_database_code_amcsd 0002985
	6.9948 8.8103 6.4976 89.175 112.738 91.104 A-1
	atom x y z Uiso
	Ca .2311 .659 .5047 .0287
	Sn .5 .5 0 .0136
	Sn2 0 .5 0 .0135
	Si .7440 .683 .4972 .0149
	O1 .7561 .587 .004 .010
	O2 .9229 .575 .670 .010
	O22 -.4173 .565 -.670 .010
	O3 .3730 .714 .886 .010
	O32 .1341 .710 -.879 .010
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	Senaite
	Armbruster T, Kunz M
	European Journal of Mineralogy 2 (1990) 163-170
	Cation arrangement in a unusual uranium-rich senaite: crystal
	structure study at 130 K
	_database_code_amcsd 0006379
	10.439 10.439 21.091 90 90 120 R-3
	atom x y z occ Biso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
	PbA 0 0 .0134 .254 2.31 .0328 .0328 .0222 .0164 0 0
	UM1 0 0 .5 .466 .74 .0097 .0097 .0086 .0048 0 0
	FeM2 0 0 .3102 .667 .66 .0086 .0086 .0080 .0043 0 0
	FeM3 .1843 .1438 .1656 .778 .78 .0090 .0095 .0112 .0044 .0009 .0001
	TiM4 -.0842 .2446 .3920 .925 .89 .0097 .0117 .0115 .0046 .0023 -.0009
	TiM5 .0766 -.2416 .3984 .899 .79 .0102 .0118 .0078 .0054 .0006 .0003
	FeM6a 0 0 .3904 .093 1.8
	FeM6b 0 0 .3643 .093 1.8
	FeM7 .1099 .3664 .1660 .118 2.71 .031 .027 .045 .014 .000 -.004
	FeM8 .1760 .1189 .0564 .133 4.67 .04 .04 .10 .016 .011 .018
	FeM9 .1774 .1270 .2732 .113 2.46 .030 .023 .037 .010 -.006 -.002
	O1 -.1311 .0550 .4381 1.34 .012 .013 .021 .003 .003 -.002
	O2 -.2876 -.4925 .4443 1.37 .016 .014 .023 .008 .004 .002
	O3 .3583 .2570 .5584 1.06 .017 .011 .014 .009 .000 .000
	O4 -.4074 -.4395 .5507 1.24 .017 .012 .019 .008 -.002 -.001
	O5 .0522 .1974 .3352 1.19 .019 .020 .016 .009 .006 .007
	O6 .3645 .2667 .3396 1.38 .020 .023 .015 .014 -.000 -.000
	O7 0 0 .2142 1.06 .009 .009 .022 .004 0 0
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	Gaudefroyite
	Hoffmann C, Armbruster T, Kunz M
	European Journal of Mineralogy 9 (1997) 7-19
	Structure refinement of (001) disordered gaudefroyite Ca4Mn3[(BO3)3(CO3)O3]:
	Jahn-Teller-distortion in edge-sharing chains of MnO6 octahedra
	_database_code_amcsd 0006635
	10.589 10.589 5.891 90 90 120 P6_3/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)
	Ca1 1/3 2/3 1/4 .0072 .0056 .0056 .0104 .0028 .0 .0
	Ca2 .13169 .83212 1/4 .0081 .0074 .0070 .0097 .0034 .0 .0
	Mn 0 1/2 0 .0046 .0042 .0046 .0041 .0016 -.00078 .00026
	B .2179 .7685 3/4 .0062 .0045 .0058 .0084 .0027 .0 .0
	C 0 0 .0699 .5 .0088 .009 .009 .008 .0046 .0 .0
	O1 .0926 .4727 1/4 .0057 .0053 .0084 .0046 .0044 .0 .0
	O2 .3169 .9160 3/4 .0097 .0099 .0059 .0114 .0026 .0 .0
	O3 .3030 .4722 .5439 .0083 .0067 .0129 .0064 .0056 .0002 .0001
	O4 .0534 .9134 .5738 .5 .0129 .017 .0140 .013 .0113 .0022 -.0001
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	Neptunite
	Kunz M, Armbruster T, Lager G A, Schultz A J, Goyette R J,
	Lottermoser W, Amthauer G
	Physics and Chemistry of Minerals 18 (1991) 199-213
	Fe, Ti ordering and octahedral distortions in acentric neptunite:
	temperature dependent X-ray and neutron structure refinements
	and Mossbauer Spectroscopy
	Sample: T = 15 K
	_database_code_amcsd 0007530
	16.436 12.436 9.966 90 115.63 90 Cc
	atom x y z U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
	Na1 .2659 .1958 .3105 .009 .008 .006 .0004 .004 .0004
	Na2 -.2608 -.1995 -.3017 .004 .005 .008 -.002 .003 -.002
	K1 0 .4206 .25 .0043 .016 .006 .002 .002 .001
	Li1 .5025 .4360 .255 .012 .011 .011 -.006 .007 -.004
	Ti1 .3428 .3262 .1032 .002 .004 .0007 -.001 .0007 .002
	Fe1 -.3368 -.3149 -.0946 .002 .002 .002 -.001 .0014 -.002
	Ti2 .0900 .0500 .1175 .0038
	Fe2 -.0870 -.0623 -.1107 .0031 .0030 .0037 -.0008 .0016 -.0027
	Si1 .1465 .4082 .0599 .0029 .0021 .0032 -.0001 .0017 -.0001
	Si1a -.1439 -.4058 -.0599 .0029 .0021 .0032 -.0001 .0017 -.0001
	Si2 .5247 .2258 .0843 .0025 .0028 .0028 .0002 .0012 -.0003
	Si2a -.5216 -.2280 -.0869 .0025 .0028 .0028 .0002 .0012 -.0003
	Si3 .7702 .4720 .1074 .0025 .0028 .0020 -.0004 .0008 -.0002
	Si3a -.7695 -.4745 -.1100 .0025 .0028 .0020 -.0004 .0008 -.0002
	Si4 .8954 .1512 .0796 .0026 .0025 .0025 -.0001 .0015 .0003
	Si4a -.8951 -.1494 -.0850 .0026 .0025 .0025 -.0001 .0015 .0003
	O1 .9569 .0498 .0695 .0041 .0031 .0040 .0006 .0019 -.0001
	O1a -.9508 -.0461 -.0739 .0041 .0031 .0040 .0006 .0019 -.0001
	O2 .4559 .3243 .0712 .0046 .0027 .0047 .0011 .0024 .0004
	O2a -.4561 -.3287 -.0685 .0046 .0027 .0047 .0011 .0024 .0004
	O3 .1085 .1681 .2575 .0054 .0048 .0040 -.0007 .0027 -.0005
	O3a -.1104 -.1700 -.2683 .0054 .0048 .0040 -.0007 .0027 -.0005
	O4 .3705 .4306 .2223 .0057 .0041 .0055 .0005 .0034 -.0003
	O4a -.3745 -.4482 -.2567 .0057 .0041 .0055 .0005 .0034 -.0003
	O5 .2062 .0734 .0948 .0053 .0029 .0036 .0011 .0015 .0001
	O5a -.2077 -.0787 -.0907 .0053 .0029 .0036 .0011 .0015 .0001
	O6 .7119 .3626 .0391 .0039 .0028 .0044 -.0003 .0012 -.0004
	O6a -.7092 -.3663 -.0520 .0039 .0028 .0044 -.0003 .0012 -.0004
	O7 .2135 .3092 .0750 .0046 .0041 .0046 .0003 .0024 -.0003
	O7a -.2051 -.3044 -.0678 .0046 .0041 .0046 .0003 .0024 -.0003
	O8 .8317 .4915 .0184 .0052 .0032 .0048 -.0000 .0035 .0007
	O8a -.8312 -.4882 -.0192 .0052 .0032 .0048 -.0000 .0035 .0007
	O9 .1578 .4498 .2209 .0042 .0065 .0024 .0004 .0014 -.0005
	O9a -.1587 -.4479 -.2238 .0042 .0065 .0024 .0004 .0014 -.0005
	O10 .3962 .2124 .2498 .0041 .0039 .0034 -.0002 .0006 .0002
	O10a -.3929 -.2094 -.2573 .0041 .0039 .0034 -.0002 .0006 .0002
	O11 .4641 .1151 .0269 .0031 .0032 .0050 -.0009 .0017 -.0005
	O11a -.4601 -.1185 -.0322 .0031 .0032 .0050 -.0009 .0017 -.0005
	O12 .9286 .2606 .0256 .0052 .0032 .0048 -.0002 .0033 .0007
	O12a -.9316 -.2576 -.0362 .0052 .0032 .0048 -.0002 .0033 .0007
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	Neptunite
	Kunz M, Armbruster T, Lager G A, Schultz A J, Goyette R J,
	Lottermoser W, Amthauer G
	Physics and Chemistry of Minerals 18 (1991) 199-213
	Fe, Ti ordering and octahedral distortions in acentric neptunite:
	temperature dependent X-ray and neutron structure refinements
	and Mossbauer Spectroscopy
	Sample: T = 110 K
	_database_code_amcsd 0007531
	16.430 12.436 9.963 90 115.60 90 Cc
	atom x y z U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
	Na1 .2671 .1969 .3123 .009 .0112 .011 -.0021 .0057 -.0037
	Na2 -.2603 -.1994 -.3001 .007 .0108 .0075 -.0033 .0034 -.0019
	K1 0 .42191 .25 .0060 .0175 .0090 .0009 .0029 .0007
	Li1 .503 .4354 .253 .011 .008 .009 -.007 .007 -.007
	Ti1 .3419 .32516 .1032 .0030 .0029 .0032 .00 .0015 .0001
	Fe1 -.3384 -.31636 -.0959 .0039 .0054 .0044 -.0026 .0012 .0008
	Ti2 .0876 .05251 .1141 .0022 .0048 .0036 .0003 .0008 -.0004
	Fe2 -.0886 -.06083 -.1116 .0043 .0054 .0043 -.0010 .0025 -.0011
	Si1 .1474 .4079 .0615 .0029 .0030 .0017 -.0002 .0008 -.0003
	Si1a -.1432 -.4049 -.0590 .0024 .0034 .0045 .00 .0015 .0001
	Si2 .5256 .2258 .0854 .0027 .0027 .0027 -.0001 .0007 .0002
	Si2a -.5210 -.2284 -.0854 .0029 .0030 .0040 -.0004 .0016 -.0007
	Si3 .7709 .4727 .1087 .0030 .0029 .0032 .0001 .0014 -.0002
	Si3a -.7691 -.4748 -.1089 .0032 .0037 .0030 .0001 .0012 .0007
	Si4 .8961 .1505 .0800 .0034 .0027 .0038 .0003 .0018 -.0003
	Si4a -.8939 -.1492 -.0840 .0033 .0034 .0021 -.0001 .0011 .0002
	O1 .9591 .0501 .0723 .0028 .0059 .0060 .0001 .0023 -.0006
	O1a -.9482 -.0448 -.0715 .0028 .0059 .0060 .0001 .0023 -.0006
	O2 .4566 .3247 .0717 .0049 .0054 .0056 .0006 .0025 -.0009
	O2a -.4558 -.3292 -.0677 .0049 .0054 .0056 .0006 .0025 -.0009
	O3 .1099 .1687 .2588 .0066 .0060 .0057 -.0009 .0034 -.0001
	O3a -.1090 -.1694 -.2669 .0066 .0060 .0057 -.0009 .0034 -.0001
	O4 .3717 .4312 .2242 .006 .007 .005 .0018 .0020 -.0004
	O4a -.3744 -.4485 -.2578 .007 .007 .009 -.0017 .004 -.0001
	O5 .2063 .0737 .0950 .0045 .0041 .0057 .0008 .0021 .00
	O5a -.2080 -.0792 -.0910 .0045 .0041 .0057 .0008 .0021 .00
	O6 .7136 .3633 .0403 .0032 .0048 .0067 .0001 .0010 -.0001
	O6a -.7080 -.3673 -.0499 .0032 .0048 .0067 .0001 .0010 -.0001
	O7 .2153 .3099 .0786 .0039 .0053 .0058 .0011 .0024 -.0004
	O7a -.2032 -.3020 -.0649 .0039 .0053 .0058 .0011 .0024 -.0004
	O8 .8330 .4924 .0212 .0067 .0043 .0065 .0003 .0043 .0008
	O8a -.8306 -.4882 -.0170 .0067 .0043 .0065 .0003 .0043 .0008
	O9 .1591 .4499 .2220 .0061 .0061 .0039 -.0001 .0021 -.0009
	O9a -.1582 -.4481 -.2225 .0061 .0061 .0039 -.0001 .0021 -.0009
	O10 .3973 .2124 .2517 .0041 .0060 .0055 -.0008 .0004 .0001
	O10a -.3917 -.2089 -.2552 .0041 .0060 .0055 -.0008 .0004 .0001
	O11 .4650 .1156 .0271 .0027 .0052 .0066 -.0004 .0013 -.0001
	O11a -.4591 -.1192 -.0293 .0027 .0052 .0066 -.0004 .0013 -.0001
	O12 .9290 .2607 .0262 .0064 .0038 .0064 .0003 .0038 .0010
	O12a -.9304 -.2562 -.0351 .0064 .0038 .0064 .0003 .0038 .0010
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	Neptunite
	Kunz M, Armbruster T, Lager G A, Schultz A J, Goyette R J,
	Lottermoser W, Amthauer G
	Physics and Chemistry of Minerals 18 (1991) 199-213
	Fe, Ti ordering and octahedral distortions in acentric neptunite:
	temperature dependent X-ray and neutron structure refinements
	and Mossbauer Spectroscopy
	Sample: T = 293 K
	_database_code_amcsd 0007532
	16.427 12.478 9.975 90 115.56 90 Cc
	atom x y z U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
	Na1 .2669 .1965 .3140 .016 .0232 .019 -.0074 .0101 -.0070
	Na2 -.2613 -.1992 -.3009 .014 .0214 .0156 -.0043 .0071 -.0051
	K1 0 .42058 .25 .0111 .0366 .0171 .0005 .0051 .0010
	Li1 .502 .4353 .256 .012 .017 .013 -.009 .009 -.008
	Ti1 .3425 .32500 .1034 .0057 .0063 .0059 .0003 .0026 -.0001
	Fe1 -.3376 -.31636 -.0961 .0070 .0100 .0081 .0031 .0034 .0012
	Ti2 .0882 .05243 .1144 .0064 .0077 .0056 -.0008 .0034 -.0005
	Fe2 -.0877 -.06111 -.1118 .0072 .0095 .0083 -.0001 .0038 -.0012
	Si1 .1469 .40781 .0616 .0047 .0063 .0048 -.0007 .0018 -.0006
	Sia -.1436 -.40499 -.0588 .0059 .0059 .0058 .0003 .0032 .0005
	Si2 .5248 .2258 .0853 .0055 .0063 .0071 -.0004 .0036 -.0006
	Si2a -.5214 -.22887 -.0852 .0047 .0054 .0048 -.0004 .0016 -.0004
	Si3 .7706 .4729 .1096 .0061 .0067 .0054 .0002 .0031 .0009
	Si3a -.7698 -.47541 -.1087 .0051 .0064 .0055 .00 .0021 .0002
	Si4 .8954 .15005 .0797 .0053 .0066 .0056 -.0001 .0029 .0006
	Si4a -.8942 -.14857 -.0836 .0070 .0049 .0057 .0008 .0035 -.00
	O1 .9575 .0506 .0717 .0075 .0074 .0092 -.00 .0043 -.0006
	O1a -.9494 -.0445 -.0717 .0075 .0074 .0092 -.00 .0042 -.0006
	O2 .4553 .3241 .0719 .0072 .0070 .0090 .0014 .0043 .0007
	O2a -.4563 -.3296 -.0668 .0072 .0070 .0090 .0014 .0043 .0007
	O3 .1084 .1677 .2583 .0130 .0105 .0078 -.0022 .0064 -.0008
	O3a -.1099 -.1695 -.2671 .0130 .0105 .0078 -.0008 .0064 -.0008
	O4 .3708 .4303 .2240 .010 .010 .009 -.0012 .0047 -.0029
	O4a -.3753 -.4493 -.2580 .013 .010 .011 .0009 .0070 -.0021
	O5 .2058 .0740 .0961 .0079 .0084 .0090 .0018 .0045 .0009
	O5a -.2090 -.0792 -.0901 .0079 .0084 .0090 .0018 .0045 .0009
	O6 .7133 .3642 .0386 .0075 .0083 .0109 -.0001 .0028 -.0002
	O6a -.7092 -.3676 -.0494 .0075 .0083 .0108 -.0001 .0028 -.0002
	O7 .2138 .3098 .0777 .0077 .0074 .0089 .0012 .0042 -.0006
	O7a -.2050 -.3031 -.0659 .0077 .0074 .0089 .0012 .0042 -.0006
	O8 .8328 .4933 .0223 .0100 .0088 .0109 .0010 .0073 .0023
	O8a -.8325 -.4893 -.0198 .0100 .0088 .0109 .0010 .0073 .0023
	O9 .1586 .4514 .2226 .0099 .0129 .0057 .0001 .0029 -.0022
	O9a -.1595 -.4477 -.2217 .0099 .0129 .0057 .0001 .0029 -.0022
	O10 .3969 .2128 .2507 .0082 .0099 .0079 -.0005 .0013 .0013
	O10a -.3940 -.2090 -.2567 .0082 .0099 .0079 -.0005 .0013 .0013
	O11 .4643 .1161 .0258 .0060 .0083 .0110 -.0008 .0024 -.0013
	O11a -.4597 -.1200 -.0275 .0060 .0083 .0110 -.0008 .0024 -.0013
	O12 .9272 .2600 .0248 .0116 .0067 .0107 -.0004 .0075 .0010
	O12a -.9305 -.2554 -.0338 .0116 .0067 .0107 -.0004 .0075 .0010
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	Neptunite
	Kunz M, Armbruster T, Lager G A, Schultz A J, Goyette R J,
	Lottermoser W, Amthauer G
	Physics and Chemistry of Minerals 18 (1991) 199-213
	Fe, Ti ordering and octahedral distortions in acentric neptunite:
	temperature dependent X-ray and neutron structure refinements
	and Mossbauer Spectroscopy
	Sample: T = 493 K
	_database_code_amcsd 0007533
	16.426 12.532 9.995 90 115.51 90 Cc
	atom x y z U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
	Na1 .2658 .1956 .3146 .034 .044 .034 -.016 .017 -.015
	Na2 -.2628 -.1983 -.3034 .026 .041 .032 -.008 .014 -.008
	K1 0 .4188 .25 .0218 .072 .0301 .0 .0086 .0
	Li1 .500 .4366 .260 .017 .023 .019 -.009 .011 -.007
	Ti1 .3416 .3248 .1027 .0106 .0143 .0115 -.0003 .0039 -.0003
	Fe1 -.3382 -.3160 -.0969 .0145 .0192 .0157 .0049 .0065 .0022
	Ti2 .0875 .0524 .1143 .0121 .0157 .105 -.0004 .0046 -.0007
	Fe2 -.0884 -.0613 -.1125 .0145 .0180 .0166 -.0006 .0078 -.0014
	Si1 .1457 .4072 .0603 .009 .015 .010 -.0007 .0023 -.0007
	Si1a -.1447 -.4046 -.0595 .013 .013 .012 -.0001 .0071 .0003
	Si2 .5239 .2258 .0842 .011 .014 .012 .0002 .0053 -.0003
	Si2a -.5219 -.2297 -.0856 .011 .011 .012 -.0003 .0032 -.0002
	Si3 .7698 .4733 .1087 .011 .015 .012 .0001 .0044 .0010
	Si3a -.7711 -.4764 -.1106 .012 .014 .011 .0005 .0041 .0008
	Si4 .8944 .1490 .0786 .014 .013 .013 .0003 .006 .0008
	Si4a -.8946 -.1479 -.0836 .012 .013 .011 .0001 .0048 -.0010
	O1 .9581 .0508 .073 .013 .015 .016 -.0007 .0064 -.0018
	O1a -.9488 -.0439 -.0697 .013 .015 .016 -.0007 .0064 -.0018
	O2 .4539 .3239 .0709 .012 .016 .018 .0021 .0075 .0011
	O2a -.4568 -.3295 -.0657 .012 .016 .018 .0021 .0075 .0011
	O3 .1069 .1687 .2584 .025 .021 .015 -.001 .010 -.0007
	O3a -.1104 -.1674 -.2686 .025 .021 .015 -.001 .010 -.0007
	O4 .3697 .4294 .2213 .018 .019 .016 -.003 .007 -.004
	O4a -.3758 -.4485 -.2583 .021 .022 .017 .0 .007 -.004
	O5 .2042 .0734 .0953 .013 .017 .018 .002 .0071 .0015
	O5a -.2098 -.0795 -.0914 .013 .017 .018 .002 .0071 .0015
	O6 .7129 .3671 .0362 .013 .015 .022 -.007 .0042 -.0001
	O6a -.7101 -.3682 -.0488 .013 .015 .022 -.0007 .0042 -.0001
	O7 .2142 .3097 .0774 .014 .014 .016 .001 .006 -.0002
	O7a -.2046 -.3037 -.0656 .014 .014 .016 .001 .006 -.0002
	O8 .8342 .4939 .025 .020 .018 .020 -.0005 .0131 .0033
	O8a -.8335 -.4910 -.0223 .020 .018 .020 -.0005 .0131 .0033
	O9 .1593 .4511 .221 .019 .024 .0119 -.002 .0054 -.0041
	O9a -.1606 -.4483 -.222 .019 .024 .0119 -.002 .0054 -.0041
	O10 .3964 .2147 .2516 .017 .019 .016 -.001 .0029 .0007
	O10a -.3957 -.2072 -.2559 .017 .019 .016 -.001 .0029 .0007
	O11 .4633 .1188 .022 .014 .016 .020 -.0036 .0051 -.0024
	O11a -.4600 -.1206 -.026 .014 .016 .020 -.0036 .0051 -.0024
	O12 .9256 .2588 .0235 .021 .014 .021 -.001 .014 .0003
	O12a -.9297 -.2534 -.0313 .021 .014 .021 -.001 .014 .0003
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	Chondrodite
	Kunz M, Lager G A, Burgi H B, Fernandez-Diaz M T
	Physics and Chemistry of Minerals 33 (2006) 17-27
	High-temperature single-crystal neutron diffraction
	study of natural chondrodite
	Locality: Tilly Foster Mine, Brewster, New York
	Sample: T = 500 K
	_database_code_amcsd 0009017
	4.7375 10.2920 7.8897 109.071 90 90 P2_1/b
	atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
	Mg1 .5 0 .5 .88 .0081 .0064 .0086 .0078 .0010 .0013 .0006
	Fe1 .5 0 .5 .12 .0081 .0064 .0086 .0078 .0010 .0013 .0006
	Mg2 .0104 .17338 .30720 .00747 .0074 .0069 .0085 .0003 -.0001 .0031
	Mg3 .4917 .88608 .07902 .00810 .0083 .0085 .0078 -.0001 -.0007 .0031
	Si .0764 .14428 .70407 .0053 .0037 .0062 .0060 -.0001 -.0001 .0019
	O1 .7794 .00060 .29406 .00778 .0074 .0064 .0101 .0002 .0003 .0035
	O2 .7267 .24097 .12552 .00803 .0072 .0075 .0075 -.0002 .0006 -.0002
	O3 .2235 .16901 .52906 .00783 .0070 .0103 .0072 -.0003 .0001 .0043
	O4 .26390 .85468 .29459 .00763 .0043 .0094 .0091 -.0001 .0001 .0028
	Oh5 .247 .0532 .0922 .43 .0100 .0097 .0094 .0104 .0005 .0017 .0027
	H .0899 .0139 .0197 .43 .0272 .018 .030 .028 -.0038 -.0057 .0025
	F .2686 .0592 .1038 .57 .0100 .0097 .0094 .0104 .0005 .0017 .0027
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