Cordierite
	Armbruster T
	American Mineralogist 71 (1986) 746-757
	Role of Na in the structure of low-cordierite: A single-crystal X-ray study
	Sample: from Alpe Sponda, Central Alps, Switzerland
	_database_code_amcsd 0001017
	17.060 9.759 9.322 90 90 90 Cccm
	atom x y z occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
	O11 .24614 -.10433 .35857 .0118 .0086 .0094 -.0005 .0029 -.0009
	O16 .06196 -.41577 .34876 .0074 .0113 .0094 -.0008 .0000 -.0033
	O13 -.17344 -.30866 .35804 .0100 .0105 .0095 .0016 -.0011 -.0026
	O26 .04328 -.24612 0 .0059 .0163 .0196 -.0021 0 0
	O21 .12039 .18225 0 .0119 .0127 .0187 .0058 0 0
	O23 .16356 -.07844 0 .0136 .0065 .0192 -.0031 0 0
	Al11 .25 .25 .25010 .92 .0083 .0068 .0078 .0012 0 0
	Be11 .25 .25 .25010 .08 .0083 .0068 .0078 .0012 0 0
	Si16 0 .5 .25 .0063 .0072 .0062 0 0 0
	Si21 .19177 .07870 0 .0062 .0050 .0074 .0002 0 0
	Si23 -.13562 .23649 0 .0056 .0058 .0076 -.0005 0 0
	Al26 .05051 .30825 0 .0058 .0062 .0068 .0005 0 0
	Mg .33632 0 .25 .7 .0086 .0112 .0112 .0002 0 0
	Fe .33632 0 .25 .3 .0086 .0112 .0112 .0002 0 0
	NaCh0 0 0 0 .25 .033 .022 .049 .0030 0 0
	OHCh1 0 0 .25 .6 .109 .054 .054 0 0 0
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	Cordierite
	Armbruster T
	American Mineralogist 71 (1986) 746-757
	Role of Na in the structure of low-cordierite: A single-crystal X-ray study
	Sample: from Kemio Island, Finland
	_database_code_amcsd 0001018
	17.065 9.797 9.293 90 90 90 Cccm
	atom x y z occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
	O11 .24458 -.10606 .35763 .0135 .0095 .0106 .0001 .0041 -.0001
	O16 .06148 -.41548 .34870 .0096 .0115 .0096 -.0013 .0010 -.0034
	O13 -.17377 -.30681 .35715 .0116 .0118 .0102 .0011 -.0017 -.0035
	O26 .04344 -.24302 0 .0066 .0167 .0203 -.0017 0 0
	O21 .11723 .17903 0 .0124 .0128 .0214 .0057 0 0
	O23 .16260 -.07703 0 .0150 .0070 .0221 -.0035 0 0
	Al11 .25 .25 .25007 .8 .0080 .0070 .0077 .0010 0 0
	Be11 .25 .25 .25007 .2 .0080 .0070 .0077 .0010 0 0
	Si16 0 .5 .25 .0068 .0075 .0067 0 0 0
	Si21 .19092 .07963 0 .0063 .0058 .0087 .0003 0 0
	Si23 -.13639 .23546 0 .0060 .0063 .0091 -.0006 0 0
	Al26 .04994 .30859 0 .0059 .0064 .0077 .0008 0 0
	Mg .33488 0 .25 .38 .0057 .0125 .0091 .0001 0 0
	Fe .33488 0 .25 .55 .0057 .0125 .0091 .0001 0 0
	Li .33488 0 .25 .07 .0057 .0125 .0091 .0001 0 0
	NaCh0 0 0 0 .47 .028 .020 .047 .0000 0 0
	OHCh1 0 0 .25 .8 .088 .050 .033 0 0 0
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	Cordierite
	Armbruster T
	American Mineralogist 71 (1986) 746-757
	Role of Na in the structure of low-cordierite: A single-crystal X-ray study
	Sample: from a pelitic schist, south-central Maine, USA (Ferry)
	_database_code_amcsd 0001019
	17.056 9.783 9.335 90 90 90 Cccm
	atom x y z occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
	O11 .24549 -.10446 .35842 .0121 .0083 .0073 -.0006 .0029 -.0006
	O16 .06140 -.41540 .34868 .0078 .0120 .0081 -.0019 .0002 -.0036
	O13 -.17273 -.30701 .35842 .0096 .0107 .0071 .0025 -.0018 -.0019
	O26 .04256 -.24250 0 .0059 .0161 .0189 -.0013 0 0
	O21 .11916 .18157 0 .0138 .0121 .0179 .0065 0 0
	O23 .16287 -.07747 0 .0147 .0075 .0188 -.0037 0 0
	Al11 .25 .25 .25018 .92 .0087 .0078 .0053 .0007 0 0
	Be11 .25 .25 .25018 .08 .0087 .0078 .0053 .0007 0 0
	Si16 0 .5 .25 .0066 .0073 .0047 0 0 0
	Si21 .19140 .07894 0 .0054 .0048 .0056 .0003 0 0
	Si23 -.13524 .23542 0 .0049 .0057 .0054 -.0011 0 0
	Al26 .05052 .30935 0 .0048 .0063 .0055 .0006 0 0
	Mg .33680 0 .25 .53 .0059 .0069 .0087 .0002 0 0
	Fe .33680 0 .25 .29 .0059 .0069 .0087 .0002 0 0
	Li .33680 0 .25 .18 .0059 .0069 .0087 .0002 0 0
	NaCh0 0 0 0 .36 .024 .016 .041 .0020 0 0
	OHCh1 0 0 .25 .85 .123 .059 .035 0 0 0
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	Cordierite
	Armbruster T
	American Mineralogist 71 (1986) 746-757
	Role of Na in the structure of low-cordierite: A single-crystal X-ray study
	Sample: from Haddam, Connecticut, USA
	_database_code_amcsd 0001020
	17.054 9.759 9.324 90 90 90 Cccm
	atom x y z occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
	O11 .24592 -.10438 .35850 .0120 .0080 .0083 -.0004 .0035 -.0007
	O16 .06187 -.41574 .34885 .0083 .0102 .0081 -.0014 .0003 -.0032
	O13 -.17331 -.30849 .35792 .0094 .0102 .0086 .0011 -.0017 -.0028
	O26 .04315 -.24496 0 .0062 .0143 .0190 -.0016 0 0
	O21 .11975 .18176 0 .0121 .0114 .0181 .0061 0 0
	O23 .16350 -.07847 0 .0144 .0059 .0185 -.0035 0 0
	Al11 .25 .25 .25011 .92 .0076 .0061 .0061 .0010 0 0
	Be11 .25 .25 .25011 .08 .0076 .0061 .0061 .0010 0 0
	Si16 0 .5 .25 .0060 .0066 .0048 0 0 0
	Si21 .19179 .07870 0 .0055 .0045 .0061 .0002 0 0
	Si23 -.13563 .23635 0 .0051 .0052 .0063 -.0006 0 0
	Al26 .05052 .30856 0 .0051 .0058 .0057 .0006 0 0
	Mg .33622 0 .25 .66 .0067 .0093 .0085 .0000 0 0
	Fe .33622 0 .25 .29 .0067 .0093 .0085 .0000 0 0
	Li .33622 0 .25 .05 .0067 .0093 .0085 .0000 0 0
	NaCh0 0 0 0 .27 .024 .011 .041 .0010 0 0
	OHCh1 0 0 .25 .75 .128 .066 .049 0 0 0
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	Hydrogarnet
	Lager G A, Armbruster T, Faber J
	American Mineralogist 72 (1987) 756-765
	Neutron and X-ray diffraction study of hydrogarnet Ca3Al2(O4H4)3
	Sample: T = 100 K
	_database_code_amcsd 0001104
	12.5389 12.5389 12.5389 90 90 90 Ia-3d
	atom x y z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3)
	Ca .125 0 .25 .00134 .00088 .00088 0 0 -.00001
	Al 0 0 0 .00050 .0005 .0005 -.00013 -.00013 -.00013
	O .0284 .0525 .6401 .00082 .00121 .00084 -.00010 -.00023 -.00024
	D .1521 .0899 .7995 .00211 .00497 .00820 -.00196 -.00175 .00262
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	Hydrogarnet
	Lager G A, Armbruster T, Faber J
	American Mineralogist 72 (1987) 756-765
	Neutron and X-ray diffraction study of hydrogarnet Ca3Al2(O4H4)3
	Sample: T = 200 K
	_database_code_amcsd 0001105
	12.5530 12.5530 12.5530 90 90 90 Ia-3d
	atom x y z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3)
	Ca .125 0 .25 .00142 .00117 .00117 0 0 0
	Al 0 0 0 .00074 .00074 .00074 -.00016 -.00016 -.00016
	O .0284 .0523 .6399 .00105 .00144 .00107 -.00008 -.00019 -.00020
	D .1523 .0904 .7986 .00222 .00519 .00890 -.00215 -.00149 .00235
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	Hydrogarnet
	Lager G A, Armbruster T, Faber J
	American Mineralogist 72 (1987) 756-765
	Neutron and X-ray diffraction study of hydrogarnet Ca3Al2(O4H4)3
	Sample: T = 300 K
	_database_code_amcsd 0001106
	12.5695 12.5695 12.5695 90 90 90 Ia-3d
	atom x y z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3)
	Ca .125 0 .25 .00172 .00149 .00149 0 0 -.00029
	Al 0 0 0 .00094 .00094 .00094 -.00080 -.00080 -.00080
	O .0288 .0522 .6402 .00197 .00183 .00120 -.00019 -.00004 -.00063
	D .1517 .0913 .7985 .00293 .00635 .01098 -.00268 -.00165 .00249
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	Hydrogarnet
	Lager G A, Armbruster T, Faber J
	American Mineralogist 72 (1987) 756-765
	Neutron and X-ray diffraction study of hydrogarnet Ca3Al2(O4H4)3
	Sample: T = 300 K, X-ray 1, with H
	_database_code_amcsd 0001107
	12.565 12.565 12.565 90 90 90 Ia-3d
	atom x y z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3)
	Ca .125 0 .25 .00169 .00115 .00114 0 0 .00023
	Al 0 0 0 .00103 .00103 .00103 -.00016 -.00016 -.00016
	O .02797 .05260 .63958 .00166 .00193 .00139 -.00025 -.00042 -.00037
	H .1723 .0931 .7989 .00522 .00421 .00717 .00355 .00413 .00490
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	Hydrogarnet
	Lager G A, Armbruster T, Faber J
	American Mineralogist 72 (1987) 756-765
	Neutron and X-ray diffraction study of hydrogarnet Ca3Al2(O4H4)3
	Sample: T = 300 K, X-ray 2, without H
	_database_code_amcsd 0001108
	12.565 12.565 12.565 90 90 90 Ia-3d
	atom x y z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3)
	Ca .125 0 .25 .00171 .00114 .00114 0 0 .00032
	Al 0 0 0 .00106 .00106 .00106 -.00008 -.00008 -.00008
	OH .0286 .0528 .6398 .00185 .00181 .00129 -.00030 -.00012 -.00045
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	Izoklakeite
	Armbruster T, Hummel W
	American Mineralogist 72 (1987) 821-831
	(Sb,Bi,Pb) ordering in sulfosalts: Crystal-structure refinement of a Bi-rich
	izoklakeite
	_database_code_amcsd 0001112
	34.221 37.933 4.063 90 90 90 Pnnm
	atom x y z occ Biso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
	Bi1 .04827 .03469 .5 .6 1.43 .019 .022 .013 -.003 0 0
	Pb1 .04827 .03469 .5 .4 1.43 .019 .022 .013 -.003 0 0
	Sb2 .04388 .13345 0 .1 1.23 .015 .017 .015 .000 0 0
	Bi2 .04388 .13345 0 .54 1.23 .015 .017 .015 .000 0 0
	Pb2 .04388 .13345 0 .36 1.23 .015 .017 .015 .000 0 0
	Pb3 .04165 .23059 .5 1.77 .028 .025 .014 -.001 0 0
	Sb4 .04744 .35911 0 .45 2.02 .022 .030 .025 .000 0 0
	Bi4 .04744 .35911 0 .33 2.02 .022 .030 .025 .000 0 0
	Pb4 .04744 .35911 0 .22 2.02 .022 .030 .025 .000 0 0
	Sb5 .04168 .46960 0 .37 4.0 .066 .064 .023 -.039 0 0
	Bi5 .04168 .46960 0 .378 4.0 .066 .064 .023 -.039 0 0
	Pb5 .04168 .46960 0 .252 4.0 .066 .064 .023 -.039 0 0
	Pb6 .15005 .09886 .5 1.45 .018 .021 .016 -.002 0 0
	Sb7 .14483 .19814 0 .22 1.37 .018 .022 .011 .001 0 0
	Bi7 .14483 .19814 0 .47 1.37 .018 .022 .011 .001 0 0
	Pb7 .14483 .19814 0 .31 1.37 .018 .022 .011 .001 0 0
	Pb8 .13525 .30089 .5 2.20 .036 .027 .021 -.007 0 0
	Pb9 .13874 .41790 .5 2.07 .031 .026 .021 .008 0 0
	Pb10 .25127 .06784 0 1.54 .022 .023 .014 -.003 0 0
	Sb11 .25315 .16123 .5 .05 1.50 .020 .020 .015 .000 0 0
	Bi11 .25315 .16123 .5 .57 1.50 .020 .020 .015 .000 0 0
	Pb11 .25315 .16123 .5 .38 1.50 .020 .020 .015 .000 0 0
	Sb12 .24304 .25901 0 .27 1.32 .015 .020 .015 -.001 0 0
	Bi12 .24304 .25901 0 .44 1.32 .015 .020 .015 -.001 0 0
	Pb12 .24304 .25901 0 .29 1.32 .015 .020 .015 -.001 0 0
	Pb13 .24578 .36087 .5 2.43 .022 .040 .030 .004 0 0
	Sb14 .24619 .46486 0 .23 1.37 .017 .019 .016 .000 0 0
	Bi14 .24619 .46486 0 .46 1.37 .017 .019 .016 .000 0 0
	Pb14 .24619 .46486 0 .31 1.37 .017 .019 .016 .000 0 0
	Bi15 .37498 .02710 0 .6 2.05 .030 .027 .021 -.004 0 0
	Pb15 .37498 .02710 0 .4 2.05 .030 .027 .021 -.004 0 0
	Pb16 .36226 .13691 0 1.80 .029 .022 .017 .000 0 0
	Pb17 .36614 .24655 0 2.29 .039 .028 .020 .005 0 0
	Sb18 .35015 .40773 0 .09 1.62 .023 .021 .012 -.002 0 0
	Bi18 .35015 .40773 0 .55 1.62 .023 .021 .012 -.002 0 0
	Pb18 .35015 .40773 0 .36 1.62 .023 .021 .012 -.002 0 0
	Pb19 .35019 .50372 .5 1.42 .019 .022 .013 .001 0 0
	Sb20 .45829 .08472 .5 2.0 .007 .042 .026 .002 0 0
	Sb21 .45635 .19443 .5 .38 2.18 .025 .034 .024 -.001 0 0
	Bi21 .45635 .19443 .5 .37 2.18 .025 .034 .024 -.001 0 0
	Pb21 .45635 .19443 .5 .25 2.18 .025 .034 .024 -.001 0 0
	Pb22 .43874 .33025 0 2.33 .025 .041 .023 .004 0 0
	Sb23 .44998 .43673 .5 .23 1.51 .020 .022 .016 .000 0 0
	Bi23 .44998 .43673 .5 .46 1.51 .020 .022 .016 .000 0 0
	Pb23 .44998 .43673 .5 .31 1.51 .020 .022 .016 .000 0 0
	Cu24 .3336 .3235 .5 .65 1.8 .030 .022 .019 .017 0 0
	Fe24 .3336 .3235 .5 .35 1.8 .030 .022 .019 .017 0 0
	S1 0 0 0 3.8
	S2 -.0033 .1012 .5 2.0
	S3 .4989 .3107 .5 1.0
	S4 .0484 .3135 .5 2.1
	S5 .0514 .4184 .5 2.4
	S6 .0976 .0641 0 1.7
	S7 .0903 .1656 .5 1.9
	S8 .1006 .2534 0 1.3
	S9 .1203 .3617 0 1.7
	S10 .1178 .4738 0 1.6
	S11 .1964 .0365 .5 1.9
	S12 .1997 .1271 0 1.4
	S13 .1881 .2253 .5 2.2
	S14 .2040 .3164 0 1.4
	S15 .2077 .4078 0 1.3
	S16 .2057 .4950 .5 2.3
	S17 .2951 .1048 .5 1.6
	S18 .2939 .1888 0 1.2
	S19 .2894 .2754 .5 2.3
	S20 .3135 .3484 0 1.6
	S21 .3023 .4352 .5 1.8
	S22 .3861 .0811 .5 1.3
	S23 .3821 .1890 .5 1.7
	S24 .3910 .2927 .5 1.2
	S25 .4008 .3827 .5 2.3
	S26 .4052 .4738 0 2.1
	S27 .4542 .0281 0 2.1
	S28 .4520 .1335 0 2.7
	S29 .4519 .2402 0 1.6
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	Osumilite
	Armbruster T, Oberhansli R
	American Mineralogist 73 (1988) 585-594
	Crystal chemistry of double-ring silicates: Structural, chemical, and optical
	variation in osumilites
	Sample: Antarctica
	_database_code_amcsd 0001149
	10.086 10.086 14.325 90 90 120 P6/mcc
	atom x y z occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
	KC 0 0 .25 .91 .0255 .0255 .031 .01275 0 0
	FeA 1/3 2/3 .25 .01 .0054 .0054 .0107 .0027 0 0
	MgA 1/3 2/3 .25 .99 .0054 .0054 .0107 .0027 0 0
	Si1 .24821 .35359 .39206 .86 .0086 .0099 .0077 .0055 .0015 .0017
	Al1 .24821 .35359 .39206 .14 .0086 .0099 .0077 .0055 .0015 .0017
	Fe2 .5 .5 .25 .01 .0091 .0091 .0068 .0072 0 0
	Al2 .5 .5 .25 .99 .0091 .0091 .0068 .0072 0 0
	O1 .1229 .4079 0 .026 .020 .0072 .011 0 0
	O2 .2166 .2847 .1320 .028 .035 .0228 .0244 -.0017 -.0048
	O3 .1398 .4934 .1790 .0138 .0155 .0117 .0087 -.0037 -.0049
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	Osumilite
	Armbruster T, Oberhansli R
	American Mineralogist 73 (1988) 585-594
	Crystal chemistry of double-ring silicates: Structural, chemical, and optical
	variation in osumilites
	Sample: Norway
	_database_code_amcsd 0001150
	10.104 10.104 14.306 90 90 120 P6/mcc
	atom x y z occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
	KC 0 0 .25 .90 .029 .029 .031 .0145 0 0
	FeA 1/3 2/3 .25 .16 .007 .007 .009 .0035 0 0
	MgA 1/3 2/3 .25 .84 .007 .007 .009 .0035 0 0
	Si1 .2501 .3554 .3921 .86 .0084 .0100 .0058 .0046 .0010 .0010
	Al1 .2501 .3554 .3921 .14 .0084 .0100 .0058 .0046 .0010 .0010
	Fe2 .5 .5 .25 .03 .0091 .0091 .0068 .0072 0 0
	Al2 .5 .5 .25 .97 .0091 .0091 .0068 .0072 0 0
	O1 .1238 .4090 0 .025 .017 .009 .004 0 0
	O2 .2196 .2911 .1327 .029 .043 .021 .030 -.005 -.004
	O3 .1383 .4936 .1789 .016 .016 .012 .010 -.003 -.005
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	Osumilite
	Armbruster T, Oberhansli R
	American Mineralogist 73 (1988) 585-594
	Crystal chemistry of double-ring silicates: Structural, chemical, and optical
	variation in osumilites
	Sample: Eifel-B93
	_database_code_amcsd 0001151
	10.071 10.071 14.303 90 90 120 P6/mcc
	atom x y z occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
	KC 0 0 .25 .48 .029 .029 .028 .0145 0 0
	FeA 1/3 2/3 .25 .67 .0068 .0068 .0105 .0034 0 0
	MgA 1/3 2/3 .25 .33 .0068 .0068 .0105 .0034 0 0
	Si1 .2466 .3538 .39217 .85 .0113 .0137 .0100 .0063 .0018 .0006
	Al1 .2466 .3538 .39217 .15 .0113 .0137 .0100 .0063 .0018 .0006
	Fe2 .5 .5 .25 .08 .029 .029 .0177 .026 0 0
	Al2 .5 .5 .25 .92 .029 .029 .0177 .026 0 0
	O1 .1252 .4085 0 .026 .024 .010 .010 0 0
	O2 .2208 .2878 .1323 .032 .036 .029 .027 .006 .001
	O3 .1416 .4949 .1790 .022 .023 .0140 .015 -.002 -.002
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	Osumilite
	Armbruster T, Oberhansli R
	American Mineralogist 73 (1988) 585-594
	Crystal chemistry of double-ring silicates: Structural, chemical, and optical
	variation in osumilites
	Sample: Eifel-Nickenich
	_database_code_amcsd 0001152
	10.078 10.078 14.319 90 90 120 P6/mcc
	atom x y z occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
	KC 0 0 .25 .69 .030 .030 .033 .015 0 0
	FeA 1/3 2/3 .25 .01 .0053 .0053 .0098 .00265 0 0
	MgA 1/3 2/3 .25 .99 .0053 .0053 .0098 .00265 0 0
	Si1 .24734 .35333 .39204 .85 .0094 .0107 .0080 .0060 .0016 .0017
	Al1 .24734 .35333 .39204 .15 .0094 .0107 .0080 .0060 .0016 .0017
	Fe2 .5 .5 .25 .08 .0163 .0163 .0091 .0137 0 0
	Al2 .5 .5 .25 .92 .0163 .0163 .0091 .0137 0 0
	O1 .1237 .4071 0 .027 .022 .0079 .012 0 0
	O2 .2176 .2851 .1318 .027 .033 .0245 .0238 -.0001 -.0025
	O3 .1410 .4937 .1787 .0153 .0169 .0120 .0102 -.0036 -.0048
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	Osumilite
	Armbruster T, Oberhansli R
	American Mineralogist 73 (1988) 585-594
	Crystal chemistry of double-ring silicates: Structural, chemical, and optical
	variation in osumilites
	Sample: Japan-Shimizu
	_database_code_amcsd 0001153
	10.145 10.145 14.289 90 90 120 P6/mcc
	atom x y z occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
	KC 0 0 .25 .74 .0307 .0307 .034 .01535 0 0
	FeA 1/3 2/3 .25 .56 .0072 .0072 .0099 .0036 0 0
	MgA 1/3 2/3 .25 .44 .0072 .0072 .0099 .0036 0 0
	Si1 .24750 .3507 .3919 .87 .0088 .0105 .0068 .0055 .0013 .0013
	Al1 .24750 .3507 .3919 .13 .0088 .0105 .0068 .0055 .0013 .0013
	Fe2 .5 .5 .25 .06 .0102 .0102 .0063 .0073 0 0
	Al2 .5 .5 .25 .94 .0102 .0102 .0063 .0073 0 0
	O1 .1198 .4044 0 .0278 .0214 .0086 .0118 0 0
	O2 .2145 .2833 .13159 .0261 .0336 .0228 .0233 -.0011 -.0036
	O3 .1373 .4904 .17887 .0164 .0176 .0120 .0106 -.0028 -.0049
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	Osumilite
	Armbruster T, Oberhansli R
	American Mineralogist 73 (1988) 585-594
	Crystal chemistry of double-ring silicates: Structural, chemical, and optical
	variation in osumilites
	Japan-Hayasaki
	_database_code_amcsd 0001154
	10.150 10.150 14.286 90 90 120 P6/mcc
	atom x y z occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
	KC 0 0 .25 .76 .031 .031 .034 .0155 0 0
	FeA 1/3 2/3 .25 .58 .0066 .0066 .0097 .0033 0 0
	MgA 1/3 2/3 .25 .42 .0066 .0066 .0097 .0033 0 0
	Si1 .24738 .35055 .39187 .86 .088 .0105 .0069 .0056 .0014 .0014
	Al1 .24738 .35055 .39187 .14 .088 .0105 .0069 .0056 .0014 .0014
	Fe2 .5 .5 .25 .07 .0105 .0105 .0069 .0080 0 0
	Al2 .5 .5 .25 .93 .0105 .0105 .0069 .0080 0 0
	O1 .1198 .4041 0 .027 .019 .0080 .010 0 0
	O2 .2144 .2830 .1319 .025 .035 .0233 .0239 -.0011 -.0036
	O3 .1371 .4905 .1789 .0159 .0167 .0123 .0098 -.0030 -.0048
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	Osumilite
	Armbruster T, Oberhansli R
	American Mineralogist 73 (1988) 585-594
	Crystal chemistry of double-ring silicates: Structural, chemical, and optical
	variation in osumilites
	Sample: Sardinia
	_database_code_amcsd 0001155
	10.127 10.127 14.288 90 90 120 P6/mcc
	atom x y z occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
	KC 0 0 .25 .75 .032 .032 .035 .016 0 0
	FeA 1/3 2/3 .25 .41 .0068 .0068 .0090 .0034 0 0
	MgA 1/3 2/3 .25 .59 .0068 .0068 .0090 .0034 0 0
	Si1 .24725 .35136 .39189 .86 .0093 .0115 .0068 .0060 .0014 .0015
	Al1 .24725 .35136 .39189 .14 .0093 .0115 .0068 .0060 .0014 .0015
	Fe2 .5 .5 .25 .06 .0116 .0116 .0061 .0089 0 0
	Al2 .5 .5 .25 .94 .0116 .0116 .0061 .0089 0 0
	O1 .1207 .4049 0 .027 .021 .007 .010 0 0
	O2 .2152 .2833 .1316 .027 .035 .0223 .024 -.0015 -.0035
	O3 .1383 .4913 .1787 .0163 .0177 .0124 .0102 -.0034 -.0054
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	Osumilite
	Armbruster T, Oberhansli R
	American Mineralogist 73 (1988) 585-594
	Crystal chemistry of double-ring silicates: Structural, chemical, and optical
	variation in osumilites
	Sample: Oregon
	_database_code_amcsd 0001156
	10.137 10.137 14.308 90 90 120 P6/mcc
	atom x y z occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
	KC 0 0 .25 .69 .030 .030 .032 .015 0 0
	FeA 1/3 2/3 .25 .51 .0073 .0073 .0100 .00365 0 0
	MgA 1/3 2/3 .25 .49 .0073 .0073 .0100 .00365 0 0
	Si1 .24775 .35119 .39208 .86 .0099 .0118 .0077 .0062 .0012 .0011
	Al1 .24775 .35119 .39208 .14 .0099 .0118 .0077 .0062 .0012 .0011
	Fe2 .5 .5 .25 .06 .0139 .0139 .079 .0107 0 0
	Al2 .5 .5 .25 .94 .0139 .0139 .079 .0107 0 0
	O1 .1204 .4061 0 .026 .023 .0081 .012 0 0
	O2 .2159 .2851 .1313 .0260 .034 .0236 .0232 -.0004 -.0018
	O3 .1375 .4909 .17918 .0160 .0184 .0122 .0105 -.0020 -.0041
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	Sugilite
	Armbruster T, Oberhansli R
	American Mineralogist 73 (1988) 595-600
	Crystal chemistry of double-ring silicates: Structures of sugilite and
	brannockite
	Note: x-coordinate of Na has been corrected
	_database_code_amcsd 0001157
	10.009 10.009 14.006 90 90 120 P6/mcc
	atom x y z occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
	K 0 0 .25 .0164 .0164 .0196 .0082 0 0
	Fe 1/3 2/3 .25 .83 .0047 .0047 .0046 .00235 0 0
	Al 1/3 2/3 .25 .17 .0047 .0047 .0046 .00235 0 0
	Li .5 .5 .25 .017 .017 .016 .011 0 0
	Si .23633 .35620 .38678 .0066 .0071 .0057 .0036 .0005 .0006
	O1 .1383 .3972 0 .019 .019 .0062 .0081 0 0
	O2 .2232 .2774 .1377 .0130 .0155 .0161 .0104 .0005 .0007
	O3 .1665 .5091 .17032 .0106 .0091 .0117 .0045 -.0013 -.0035
	Na 1/3 2/3 .0134 .49 .0175 .0175 .026 .00875 0 0
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	Brannockite
	Armbruster T, Oberhansli R
	American Mineralogist 73 (1988) 595-600
	Crystal chemistry of double-ring silicates: Structures of sugilite and
	brannockite
	_database_code_amcsd 0001158
	10.002 10.002 14.263 90 90 120 P6/mcc
	atom x y z U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
	K 0 0 .25 .0157 .0157 .0017 .00785 0 0
	Sn 1/3 2/3 .25 .0046 .0046 .0045 .0023 0 0
	Li .5 .5 .25 .019 .019 .008 .015 0 0
	Si .23866 .35649 .39057 .0038 .0041 .0029 .0022 .0006 .0011
	O1 .1318 .3977 0 .019 .016 .003 .008 0 0
	O2 .2237 .2807 .1342 .0087 .0128 .0134 .0081 .0006 .0004
	O3 .1598 .5038 .1726 .0077 .0050 .0072 .0033 -.0013 -.0036
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	Brannockite
	Armbruster T, Oberhansli R
	American Mineralogist 73 (1988) 595-600
	Crystal chemistry of double-ring silicates: Structures of sugilite and
	brannockite
	Sample: small domain
	_database_code_amcsd 0001159
	10.002 10.002 14.263 90 90 120 P6/mcc
	atom x y z U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
	K 0 0 .25 .017 .017 .021 .0085 0 0
	Sn 1/3 2/3 .25 .0039 .0039 .0090 .00195 0 0
	Li .5 .5 .25 .014 .014 .015 .007 0 0
	Si .2384 .3564 .3905 .0033 .0036 .0058 .0017 .0006 .0007
	O1 .1313 .3971 0 .020 .020 .008 .008 0 0
	O2 .2234 .2800 .1351 .007 .011 .016 .007 .0000 -.001
	O3 .1592 .5040 .1733 .005 .005 .008 .001 -.001 -.002
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	Andradite
	Lager G A, Armbruster T, Rotella F J, Rossman G R
	American Mineralogist 74 (1989) 840-851
	OH substitution in garnets: X-ray and neutron diffraction, infrared, and
	geometric-modeling studies
	sample SB-1
	_database_code_amcsd 0001252
	12.057 12.057 12.057 90 90 90 Ia-3d
	atom x y z occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
	CaX 0 .25 .125 0.0075 0.0075 0.0048 .0015 0 0
	FeY 0 0 0 .841 0.0044 0.0044 0.0044 -.0002 -.0002 -.0002
	AlY 0 0 0 .159 0.0044 0.0044 0.0044 -.0002 -.0002 -.0002
	Si .375 0 .25 .960 0.0035 0.0038 0.0038 0 0 0
	O .03923 .04842 .65500 0.0066 0.0075 0.0064 .0001 .0002 .0001
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	Andradite
	Lager G A, Armbruster T, Rotella F J, Rossman G R
	American Mineralogist 74 (1989) 840-851
	OH substitution in garnets: X-ray and neutron diffraction, infrared, and
	geometric-modeling studies
	sample SB-2
	_database_code_amcsd 0001253
	12.085 12.085 12.085 90 90 90 Ia-3d
	atom x y z occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
	CaX 0 .25 .125 0.0079 0.0079 0.0049 .0021 0 0
	FeY 0 0 0 .752 0.0046 0.0046 0.0046 .0002 .0002 .0002
	AlY 0 0 0 .248 0.0046 0.0046 0.0046 .0002 .0002 .0002
	Si .375 0 .25 .915 0.0021 0.0028 0.0028 0 0 0
	O .03880 .04845 .65454 0.0090 0.0072 0.0068 -.0008 .0015 -.0006
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	Andradite
	Lager G A, Armbruster T, Rotella F J, Rossman G R
	American Mineralogist 74 (1989) 840-851
	OH substitution in garnets: X-ray and neutron diffraction, infrared, and
	geometric-modeling studies
	sample SB-3
	_database_code_amcsd 0001254
	12.106 12.106 12.106 90 90 90 Ia-3d
	atom x y z occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
	CaX 0 .25 .125 0.0086 0.0086 0.0055 .0024 0 0
	FeY 0 0 0 .798 0.0052 0.0052 0.0052 .0004 .0004 .0004
	AlY 0 0 0 .202 0.0052 0.0052 0.0052 .0004 .0004 .0004
	Si .375 0 .25 .860 0.0026 0.0030 0.0030 0 0 0
	O .0387 .04860 .65441 0.0102 0.0083 0.0077 -.0008 .0017 -.0007
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	Hibschite
	Lager G A, Armbruster T, Rotella F J, Rossman G R
	American Mineralogist 74 (1989) 840-851
	OH substitution in garnets: X-ray and neutron diffraction, infrared, and
	geometric-modeling studies
	_database_code_amcsd 0001255
	12.010 12.010 12.010 90 90 90 Ia-3d
	atom x y z occ Biso
	CaX 0 .25 .125 0.47
	AlY 0 0 0 0.66
	SiY .375 0 .25 .767 0.30
	O .03561 .04653 .64957 0.64
	D .0965 .0520 .6600 .233 1.71
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	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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	Melilite
	Armbruster T, Rothlisberger F, Seifert F
	American Mineralogist 75 (1990) 847-858
	Layer topology, stacking variation and site distortion in melilite-related
	compounds in the system CaO-ZnO-GeO2-SiO2
	high-temperature polymorph
	Ca2ZnGe2O7
	_database_code_amcsd 0001314
	7.950 7.950 5.186 90 90 90 P-42_1m
	atom x y z U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
	CaX .3320 .1680 .5038 0.049 0.049 0.0141 0.038 0.0001 -.0001
	Zn1 0 0 0 0.0196 0.0196 0.0092 0 0 0
	Ge2 .14206 .35794 .9531 0.0152 0.0152 0.0109 0.0002 0.0040 -.0040
	O1 .5 0 .181 0.11 0.11 0.006 -0.09 0 0
	O2 .1400 .3600 .277 0.042 0.042 0.012 0.025 -0.002 0.002
	O3 .088 .179 .783 0.20 0.042 0.031 -0.075 0.061 -0.026
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	Melilite
	Armbruster T, Rothlisberger F, Seifert F
	American Mineralogist 75 (1990) 847-858
	Layer topology, stacking variation and site distortion in melilite-related
	compounds in the system CaO-ZnO-GeO2-SiO2
	low-temperature polymorph
	Ca2ZnGe2O7
	_database_code_amcsd 0001315
	8.020 7.995 15.506 90 89.47 90 P2_1
	atom x y z occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
	ZnA1 .7385 .9354 .1543 0.0147 0.0153 0.0123 -.0005 0.0018 0.0020
	ZnA2 .2553 .4237 .1646 0.0212 0.0153 0.0122 0.0001 0.0023 -.0007
	GeA3 .3928 .7837 .1464 0.0145 0.0097 0.0081 0.0001 0.0019 -.0019
	GeA4 .6120 .2840 .1913 0.0197 0.0223 0.0103 -.0016 0.0047 -.0021
	GeA5 .8869 .5788 .1836 0.0205 0.0150 0.0052 0.0017 0.0011 -.0013
	GeA6 .1028 .0643 .1508 0.0119 0.0141 0.0071 0.0001 -.0003 0.0005
	ZnB1 .2668 .7644 .5085 0.0153 0.0145 0.0121 -.0005 0.0024 0.0022
	GeB2 .3875 .4077 .4721 0.0178 0.0129 0.0088 0.0012 0.0034 0.0003
	GeB3 .8930 .6183 .5169 0.0128 0.0146 0.0052 -.0005 -.0008 -.0002
	Caa1 .4168 .0996 .0004 0.041 0.055 0.012 -.031 0.000 0.009
	Caa2 .0814 .7646 -.0052 0.047 0.058 0.013 -0.037 0.002 -0.006
	Cab1 .4042 .0684 .3308 0.031 0.026 0.012 0.012 0.012 0.007
	Cab2 .6011 .6316 .3373 0.026 0.034 0.015 0.017 0.010 0.013
	Cab3 -.002 .346 .3297 .61 0.091 0.087 0.047 0.039 0.023 0.043
	Cab4a .125 .757 .3254 .37 0.027 0.022 0.006 -0.015 0.008 -0.002
	Cab4b .172 .696 .331 .41 .06 0.18 0.041 -0.01 -0.007 -0.03
	Cab5a .866 .936 .3437 .52 0.035 0.027 0.009 -0.003 0.005 -0.004
	Cab5b .834 .01 .332 .35 .11 0.17 0.03 -0.05 0.01 -0.02
	OA1 .562 .858 .0848 0.030 0.09 0.009 -0.033 0.004 -0.006
	OA2 .104 .061 .2612 0.029 0.049 0.001 0.008 0.000 -0.002
	OA3 .077 .541 .2297 0.027 0.054 0.009 0.021 0.002 -0.005
	OA4 .241 .920 .1034 .09 0.08 .01510 0.07 -0.004 -0.012
	OA5 .353 .602 .096 0.13 0.018 0.029 -0.034 0.04 -0.012
	OA6 .401 .797 .2578 0.028 0.017 0.011 0.006 -0.001 0.002
	OA7 .420 .329 .2393 0.030 0.18 0.026 0.05 0.012 0.04
	OA8 .168 .247 .0980 0.14 0.023 0.023 -0.040 -0.021 0.012
	OA9 .811 .762 .2343 0.062 0.033 0.010 0.028 0.003 0.004
	OA10 .748 .438 .2338 0.059 0.049 .01510 -0.038 0.007 -0.005
	OA11 .670 .100 .2435 0.11 0.025 0.019 0.008 0.032 -0.004
	OA12 .624 .281 .0802 0.053 0.08 0.008 -0.036 0.008 -0.012
	OA13 .881 .581 .0719 0.043 0.037 .01500 -0.013 0.007 0.000
	OA14 .931 .012 .0906 0.030 0.14 0.024 -0.045 -0.007 0.024
	OB1 .113 .136 .5934 0.024 0.029 .01500 -0.002 -0.002 -0.001
	OB2 .601 .908 .4157 0.023 0.030 0.009 0.005 0.008 -0.003
	OB3 .183 .940 .4316 0.072 0.025 0.008 0.025 0.009 0.004
	OB4 .344 .602 .423 0.09 0.019 0.025 0.017 0.029 0.009
	OB5 .235 .274 .4315 0.07 0.07 .01500 -0.05 0.001 0.002
	OB6 .916 .162 .4345 0.020 0.053 0.009 0.011 -0.002 -0.015
	OB7 .567 .352 .4174 0.030 0.13 0.011 0.043 0.004 0.012
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	Melilite
	Armbruster T, Rothlisberger F, Seifert F
	American Mineralogist 75 (1990) 847-858
	Layer topology, stacking variation and site distortion in melilite-related
	compounds in the system CaO-ZnO-GeO2-SiO2
	low-temperature polymorph
	Ca2ZnGe1.25Si.75O7
	_database_code_amcsd 0001316
	9.112 7.900 9.380 90 114.03 90 P2_1/n
	atom x y z occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
	Zn1 .82867 .09678 .11477 0.0081 0.0101 0.0100 0.0001 0.0044 0.0010
	Ge2 .87207 .45559 .20899 .734 0.0061 0.0061 0.0061 0 .00250 0
	Si2 .87207 .45559 .20899 .266 0.0061 0.0061 0.0061 0 .00250 0
	Ge3 .96891 .76878 .07667 .521 0.0059 0.0059 0.0059 0 .00240 0
	Si3 .96891 .76878 .07667 .479 0.0059 0.0059 0.0059 0 .00240 0
	Ca4 .4574 .2821 .0282 0.0087 0.0107 0.0071 0.0024 0.0026 0.0006
	Ca5 .2891 .5654 .2014 0.0120 0.0244 0.0092 0.0100 0.0043 0.0014
	O1 .0094 .5682 .1572 0.0102 0.0115 0.0137 0.0009 0.0053 0.0024
	O2 .6321 .0625 .1343 0.0104 0.0179 0.0142 0.0030 0.0071 0.0081
	O3 .6915 .4557 .0501 0.0086 0.0112 0.0084 -.0001 0.0033 0.0005
	O4 .9672 -.0987 .2191 0.0116 0.0085 0.0077 0.0016 0.0035 0.0001
	O5 .8564 .1810 -.0651 0.0120 0.0164 0.0103 0.0014 0.0055 0.0044
	O6 .9545 .2625 .2764 0.0145 0.0117 0.0073 -.0023 0.0009 -.0005
	O7 .2959 .7292 .4207 0.0122 0.0186 0.0134 -.0010 0.0047 -.0039
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	Melilite
	Armbruster T, Rothlisberger F
	American Mineralogist 75 (1990) 963-969
	Crystal growth and structures of mixed-anion silicates-germanates:
	Ca5[(Ge,Si)2O7][(Ge,Si)O4] and Na2Ca6[Si2O7][SiO4]2
	sample Ca5Ge2.23Si.77O11
	_database_code_amcsd 0001318
	10.912 8.695 11.000 90 96.87 90 C2/m
	atom x y z occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
	Ge1 .5606 0 .2709 .73 0.0045 0.0125 0.0081 0 0.0001 0
	Si1 .5606 0 .2709 .27 0.0045 0.0125 0.0081 0 0.0001 0
	Ge2 .8106 0 .4631 .81 0.0094 0.0059 0.0068 0 -.0009 0
	Si2 .8106 0 .4631 .19 0.0094 0.0059 0.0068 0 -.0009 0
	Ge3 .7947 0 .0177 .69 0.0044 0.0079 0.0083 0 -.0002 0
	Si3 .7947 0 .0177 .31 0.0044 0.0079 0.0083 0 -.0002 0
	Ca1 -.0162 0 .2497 0.0060 0.0292 0.0077 0 -.0008 0
	Ca2 .2701 .1876 .2436 0.0092 0.0073 0.0167 -.0020 -.0043 0.0010
	Ca3 0 .2890 0 0.0161 0.0298 0.0113 0 0.0050 0
	Ca4 .5 .1768 .5 0.0212 0.0208 0.0233 0 -.0023 0
	O1 .4187 0 .3234 0.005 0.016 0.014 0 0.001 0
	O2 .8536 .1540 .1035 0.010 0.012 0.012 -0.002 -0.001 -0.002
	O3 .8701 .1546 .3925 0.011 0.008 0.014 -0.002 0 0.003
	O4 .8570 0 .8795 0.017 0.016 0.014 0 0.007 0
	O5 .6490 0 .4208 0.010 0.018 0.009 0 0.000 0
	O6 .1648 0 .3813 0.004 0.023 0.012 0 -0.002 0
	O7 .8594 .5 .0267 0.013 0.012 0.050 0 0.007 0
	O8 .5889 .8281 .2070 0.016 0.032 0.020 0.011 -0.008 -0.012
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	Melilite
	Armbruster T, Rothlisberger F
	American Mineralogist 75 (1990) 963-969
	Crystal growth and structures of mixed-anion silicates-germanates:
	Ca5[(Ge,Si)2O7][(Ge,Si)O4] and Na2Ca6[Si2O7][SiO4]2
	sample Na2Ca6Si4O15
	_database_code_amcsd 0001319
	5.525 17.413 14.489 90 90.57 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)
	Na1 .7174 .43889 .4516 .37 0.0216 0.0115 0.0135 0.0015 -.0053 0.0001
	Ca1 .7174 .43889 .4516 .63 0.0216 0.0115 0.0135 0.0015 -.0053 0.0001
	Na2 .2481 .2755 .1549 .68 0.0295 0.0122 0.0154 0.0022 0.0052 0.0034
	Ca2 .2481 .2755 .1549 .32 0.0295 0.0122 0.0154 0.0022 0.0052 0.0034
	Na3 .2274 .6503 .2985 0.0220 0.0154 0.0224 0.0002 0.0036 -.0061
	Ca1 .2446 .74221 .98536 0.0089 0.0083 0.0112 0.0006 0.0008 0.0008
	Ca2 .1948 .56255 .09917 0.0098 0.0146 0.0080 0.0004 0.0001 0.0026
	Ca3 .7049 .73337 .12063 0.0129 0.0103 0.0103 0.0000 0.0008 0.0001
	Ca4 .2888 .56823 .85372 0.0155 0.0122 0.0099 -.0014 -.0003 0.0024
	Ca5 .2538 .44438 .29060 0.0098 0.0089 0.0079 0.0004 0.0006 0.0012
	Si1 .7302 .59724 .98371 0.0066 0.0064 0.0061 0.0002 0.0000 0.0003
	Si2 .2044 .80792 .21690 0.0105 0.0086 0.0054 0.0000 0.0001 -.0006
	Si3 .7257 .57795 .2677 0.0066 0.0063 0.0060 -.0006 0.0003 0.0004
	Si4 .7812 .61555 .4710 0.0092 0.0069 0.0070 0.0002 0.0003 -.0007
	O1 .6865 .5639 .3805 0.017 0.0128 0.0057 -.0052 0.0012 -.0010
	O2 .4700 .6346 .0073 0.0072 0.0117 0.019 0.0032 0.0037 0.0016
	O3 .4800 .5464 .2202 0.0083 0.0135 0.0106 -.0018 -.0019 0.0014
	O4 -.0622 .6581 .0163 0.0097 0.012 5 0.017 -.0029 -.0009 -.0038
	O5 .2598 .4171 .1272 0.024 0.013 0.0072 0.0001 0.0008 -.0007
	O6 .0556 .8563 .9557 0.013 0.016 0.018 0.0042 -.0006 0.0003
	O7 .2902 .7382 .1509 0.019 0.018 0.012 0.0045 0.0014 -.0055
	O8 -.0437 .5287 .2342 0.0098 0.019 0.012 0.0055 0.0013 0.0020
	O9 .3571 .6132 .6975 0.016 0.016 0.013 0.0083 0.0009 -.0004
	O10 .2245 .4832 .9643 0.0151 0.0099 0.013 0.0018 -.0006 0.0028
	O11a .217 .7118 .8282 .52 0.8
	O11d .282 .7111 .8259 .48 0.9
	O12 .6014 .8128 .9865 0.020 0.021 0.024 -.0112 -.0041 0.0094
	O13 .9175 .8248 .2009 0.0113 0.0110 0.023 0.0010 -.0011 -.0003
	O14 .7703 .6680 .2539 0.029 0.0088 0.014 -.0050 -.0019 0.0021
	O15a .199 .4506 .4493 .38 0.5
	O15b .268 .4492 .4495 .62 1.1
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	Clinoptilolite-Na
	Armbruster T, Gunter M E
	American Mineralogist 76 (1991) 1872-1883
	Stepwise dehydration of heulandite-clinoptilolite from Succor Creek, Oregon,
	U.S.A.: A single-crystal X-ray study at 100 K
	sample name: natural
	_database_code_amcsd 0001429
	17.640 17.940 7.405 90 116.53 90 C2/m
	atom x y z occ Biso
	Na1 .1543 0 .6688 4.45
	Na1" .254 0 .843 3.95
	Ca2 .4592 0 .804 .37 1.8
	Ca2' .5 -.0295 .5 .44 5.8
	Ca21 .466 0 .739 .10 4.2
	K3 .743 0 .072 .07 1.6
	K3' 0 0 0 .26 4.0
	Mg4 0 0 .5 .04 3.95
	Al1 .1796 .1703 .0941 .21 .80
	Si1 .1796 .1703 .0941 .79 .80
	Al2 .2884 .0899 .5006 .39 .83
	Si2 .2884 .0899 .5006 .61 .83
	Al3 .2926 .3096 .2848 .18 .81
	Si3 .2926 .3096 .2848 .82 .81
	Al4 .0642 .2990 .4097 .16 .86
	Si4 .0642 .2990 .4097 .84 .86
	Al5 0 .2139 0 .16 .89
	Si5 0 .2139 0 .84 .89
	O1 .3039 0 .5437 2.06
	O2 .2307 .1198 .6116 1.93
	O3 .1818 .1550 -.1170 2.01
	O4 .2390 .1073 .2541 1.77
	O5 0 .3268 .5 2.10
	O6 .0823 .1599 .0666 1.44
	O7 .3735 .2655 .4534 2.49
	O8 .0072 .2672 .1833 1.95
	O9 .2110 .2542 .1787 1.65
	O10 .1155 .3723 .3963 1.84
	OH11 .2237 .5 -.001 3.7
	OH12 .0841 0 .875 .60 11.9
	OH13 .0778 .4196 .9672 4.89
	OH14 0 .5 .5 5.9
	OH15 -.0262 .0899 .508 .40 8.1
	OH16 .0941 0 .272 .69 6.0
	OH16' .423 .458 .645 .19 7.27
	OH17 .058 .042 .705 .15 4.3
	OH18 .045 0 .085 .11 3.95
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	Clinoptilolite-Na
	Armbruster T, Gunter M E
	American Mineralogist 76 (1991) 1872-1883
	Stepwise dehydration of heulandite-clinoptilolite from Succor Creek, Oregon,
	U.S.A.: A single-crystal X-ray study at 100K
	sample name: dehyd1
	_database_code_amcsd 0001430
	17.628 17.902 7.403 90 116.52 90 C2/m
	atom x y z occ Biso
	Na1 .1496 0 .6672 .74 2.9
	Na1' .181 0 .682 .32 2.37
	Ca2 .4596 0 .8057 .33 1.46
	Ca21 .4646 0 .743 .12 2.5
	K3 .7430 0 .075 .07 1.8
	Mg4 0 0 .5 .08 3.95
	Al1 .17953 .17019 .0971 .21 .737
	Si1 .17953 .17019 .0971 .79 .737
	Al2 .28884 .08997 .5011 .39 .77
	Si2 .28884 .08997 .5011 .61 .77
	Al3 .29244 .30966 .2845 .18 .743
	Si3 .29244 .30966 .2845 .82 .743
	Al4 .06395 .29883 .4090 .16 .788
	Si4 .06395 .29883 .4090 .84 .788
	Al5 0 .2133 0 .16 .81
	Si5 0 .2133 0 .84 .81
	O1 .3047 0 .5443 1.96
	O2 .2307 .1197 .6117 1.84
	O3 .1811 .1546 -.1179 1.91
	O4 .2400 .1077 .2545 1.71
	O5 0 .3267 .5 2.04
	O6 .0825 .1593 .0677 1.38
	O7 .3729 .2651 .4532 2.41
	O8 .0068 .2667 .1831 1.85
	O9 .2105 .2547 .1764 1.50
	O10 .1147 .3724 .3938 1.72
	OH11 .2239 .5 -.0027 3.29
	OH12 .0833 0 .871 .56 13.4
	OH13 .0779 .4193 .9672 4.67
	OH14 0 .5 .5 5.7
	OH15 -.0264 .0893 .509 .33 7.3
	OH16 .0940 0 .276 .70 5.3
	OH16' .424 .542 .643 .18 7.87
	OH17 .0582 .0393 .706 .17 3.3
	OH18 .043 0 .080 .10 3.95
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	Clinoptilolite-Na
	Armbruster T, Gunter M E
	American Mineralogist 76 (1991) 1872-1883
	Stepwise dehydration of heulandite-clinoptilolite from Succor Creek, Oregon,
	U.S.A.: A single-crystal X-ray study at 100K
	sample name: dehyd2
	_database_code_amcsd 0001431
	17.607 17.692 7.412 90 116.84 90 C2/m
	atom x y z occ Biso
	Na1 .138 0 .6700 .12 3.95
	Na1' .1838 0 .7263 .70 5.2
	Ca2 .4663 0 .7626 .386 2.60
	K3 .743 0 .057 .05 1.1
	Mg4 0 0 .5 .05 3.95
	Al1 .17980 .16754 .0937 .21 .986
	Si1 .17980 .16754 .0937 .79 .986
	Al2 .29307 .09038 .5050 .39 1.021
	Si2 .29307 .09038 .5050 .61 1.021
	Al3 .28906 .31107 .2783 .18 .989
	Si3 .28906 .31107 .2783 .82 .989
	Al4 .06393 .29480 .4088 .16 1.020
	Si4 .06393 .29480 .4088 .84 1.020
	Al5 0 .20784 0 .16 .99
	Si5 0 .20784 0 .84 .99
	O1 .3106 0 .5496 2.93
	O2 .2366 .1182 .6206 2.83
	O3 .1828 .1489 -.1186 2.30
	O4 .2434 .1078 .2592 1.93
	O5 0 .3208 .5 3.14
	O6 .0829 .1536 .0641 1.61
	O7 .3678 .2660 .4506 3.21
	O8 .0081 .2613 .1844 2.35
	O9 .2079 .2548 .1620 1.58
	O10 .1101 .3721 .3899 2.23
	OH11 .2185 .5 -.006 6.4
	OH12 .0741 0 .873 .40 5.8
	OH13 .0757 .4150 .9591 .58 8.1
	OH13' .053 .5 .952 .43 18.3
	OH14 0 .5 .5 7.8
	OH15 -.024 .095 .501 .06 3.95
	OH16 .092 0 .307 .24 4.8
	OH16' .422 .537 .603 .17 10.8
	OH17 .059 .035 .669 .07 3.95
	OH18 .106 0 .114 .08 3.95
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	Clinoptilolite-Na
	Armbruster T, Gunter M E
	American Mineralogist 76 (1991) 1872-1883
	Stepwise dehydration of heulandite-clinoptilolite from Succor Creek, Oregon,
	U.S.A.: A single-crystal X-ray study at 100K
	sample name: dehyd3
	_database_code_amcsd 0001432
	17.576 17.580 7.403 90 116.97 90 C2/m
	atom x y z occ Biso
	Na1' .1914 0 .7517 .66 3.8
	Na1" .254 0 .843 .12 3.95
	Ca2 .4697 0 .7577 .33 3.2
	K3 .7447 0 .059 .18 3.29
	Al1 .1805 .1657 .0945 .21 1.20
	Si1 .1805 .1657 .0945 .79 1.20
	Al2 .2960 .0903 .5090 .39 1.28
	Si2 .2960 .0903 .5090 .61 1.28
	Al3 .2873 .3121 .2750 .18 1.25
	Si3 .2873 .3121 .2750 .82 1.25
	Al4 .0638 .2917 .4088 .16 1.30
	Si4 .0638 .2917 .4088 .84 1.30
	Al5 0 .2045 0 .16 1.20
	Si5 0 .2045 0 .84 1.20
	O1 .3160 0 .5558 3.7
	O2 .2406 .1167 .6279 3.66
	O3 .1853 .1459 -.1156 2.53
	O4 .2448 .1072 .2630 2.26
	O5 0 .3166 .5 4.5
	O6 .0834 .1506 .0626 1.84
	O7 .3667 .2684 .4494 3.93
	O8 .0087 .2580 .1849 2.91
	O9 .2073 .2538 .1580 1.81
	O10 .1081 .3701 .3880 2.83
	OH11 .204 .5 -.033 .72 8.5
	OH12 .0789 0 .868 .47 5.8
	OH13 .080 .4147 .953 .62 20.2
	OH13' .028 .5 .930 .38 19.7
	OH14 0 .5 .5 12.2
	OH15 .050 .04 .56 .03 3.95
	OH16 .097 0 .337 .15 5.6
	OH16' .418 .536 .58 .17 13.8
	OH18 .108 0 .119 .12 3.95
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	Clinoptilolite-Na
	Armbruster T, Gunter M E
	American Mineralogist 76 (1991) 1872-1883
	Stepwise dehydration of heulandite-clinoptilolite from Succor Creek, Oregon,
	U.S.A.: A single-crystal X-ray study at 100K
	sample name: dehyd4
	_database_code_amcsd 0001433
	17.00 16.66 7.350 90 116.44 90 C2/m
	atom x y z occ Biso
	Na1" .2977 0 .940 .60 4.0
	Ca2' .5 -.0295 .5 .44 5.8
	K3' 0 0 0 .26 4.0
	Al1 .1834 .1513 .0852 .21 1.63
	Si1 .1834 .1513 .0852 .79 1.63
	Al2 .3251 .0914 .5100 .39 1.53
	Si2 .3251 .0914 .5100 .61 1.53
	Al3 .2571 .3239 .2433 .18 1.73
	Si3 .2571 .3239 .2433 .82 1.73
	Al4 .0722 .2567 .4332 .16 1.51
	Si4 .0722 .2567 .4332 .84 1.51
	Al5 0 .1864 0 .16 1.58
	Si5 0 .1864 0 .84 1.58
	O1 .3678 0 .539 2.3
	O2 .2992 .1110 .6971 2.6
	O3 .2110 .1269 -.0940 2.7
	O4 .2403 .0989 .2845 2.6
	O5 0 .2279 .5 4.6
	O6 .0790 .1287 .0128 2.2
	O7 .3389 .2941 .4522 3.2
	O8 .0337 .2451 .1915 3.5
	O9 .1966 .2472 .1233 2.4
	O10 .0925 .3517 .4787 2.71
	OH19 .088 .468 .840 .37 7.9
	OH20 .597 .5 .227 .19 3.95
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	Columbite-(Fe)
	Wenger M, Armbruster T, Geiger C A
	American Mineralogist 76 (1991) 1897-1904
	Cation distribution in partially ordered columbite from the Kings Mountain
	pegmatite, North Carolina
	sample NCP5, T = 100 K
	_database_code_amcsd 0001435
	14.189 5.727 5.120 90 90 90 Pbcn
	atom x y z occ Biso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
	NbA 0 .3328 .25 .346 1.25 .0155 .0165 .0154 0 .0007 0
	TaA 0 .3328 .25 .115 1.25 .0155 .0165 .0154 0 .0007 0
	FeA 0 .3328 .25 .539 1.25 .0155 .0165 .0154 0 .0007 0
	NbB .16456 .17114 .7473 .578 1.057 .0157 .0131 .0114 -.0003 .0002 .0007
	TaB .16456 .17114 .7473 .192 1.057 .0157 .0131 .0114 -.0003 .0002 .0007
	FeB .16456 .17114 .7473 .230 1.057 .0157 .0131 .0114 -.0003 .0002 .0007
	O1 .0920 .110 .076 1.15 .016 .012 .015 -.002 -.001 .001
	O2 .4216 .117 .090 1.10 .015 .013 .014 .000 .001 -.004
	O3 .7560 .1191 .084 1.15 .017 .012 .015 .002 .003 -.002
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	Columbite-(Fe)
	Wenger M, Armbruster T, Geiger C A
	American Mineralogist 76 (1991) 1897-1904
	Cation distribution in partially ordered columbite from the Kings Mountain
	pegmatite, North Carolina
	SAMPLE ncp1, T = 293 K
	_database_code_amcsd 0001436
	14.221 5.727 5.102 90 90 90 Pbcn
	atom x y z occ Biso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
	NbA 0 .3327 .25 .271 1.25 0.0090 0.0115 0.0105 0 0.001 0
	TaA 0 .3327 .25 .091 1.25 0.0090 0.0115 0.0105 0 0.001 0
	FeA 0 .3327 .25 .638 1.25 0.0090 0.0115 0.0105 0 0.001 0
	NbB .16391 .1725 .7462 .614 .49 0.0049 0.0076 0.0062 -.0002 .0000 0.001
	TaB .16391 .1725 .7462 .205 .49 0.0049 0.0076 0.0062 -.0002 .0000 0.001
	FeB .16391 .1725 .7462 .181 .49 0.0049 0.0076 0.0062 -.0002 .0000 0.001
	O1 .0941 .107 .072 0.7
	O2 .4211 .117 .090 0.4
	O3 .7577 .120 .082 0.6
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	Armenite
	Armbruster T, Czank M
	American Mineralogist 77 (1992) 422-430
	H2O ordering and superstructures in armenite, BaCa2Al6Si9O30.2H2O: A
	single-crystal X-ray and TEM study
	sample from Remigny, Quebec, Canada
	_database_code_amcsd 0001458
	13.874 18.660 10.697 90 90 90 Pnna
	atom x y z occ Biso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
	BaC .25 0 .0052 0.0233 0.0105 0.0100 0.0007 0 0
	CaA .2714 -.1679 -.4990 0.0251 0.0101 0.0092 -.0014 0.0000 0.0000
	Al11 .75 0 .4977 .78
	Si12 .2461 .75 .75 .5 0.6
	Al12 .2461 .75 .75 .5 0.6
	Si13 .2456 .75 .25 .5 1.0
	Al13 .2456 .75 .25 .5 1.0
	Si21 .1161 -.0435 -.2914 .77
	Si22 .3879 .1237 .2113 .5 .80
	Al22 .3879 .1237 .2113 .5 .80
	Si23 .3826 -.1209 -.2052 .5 .84
	Al23 .3826 -.1209 -.2052 .5 .84
	Si24 .1137 -.1655 -.0802 .5 .71
	Al24 .1137 -.1655 -.0802 .5 .71
	Si25 .1149 .1630 .0859 .5 .81
	Al25 .1149 .1630 .0859 .5 .81
	Si26 .6104 .0404 .7050 .77
	WatB -.0523 -.1748 -.507 0.024 0.037 0.037 0.001 0.003 0.022
	O31 .3134 -.2678 -.623 1.0
	O32 .3131 -.1779 -.288 0.9
	O33 .1823 -.0618 -.413 0.7
	O34 .1813 -.2620 -.381 0.9
	O35 .1790 -.1795 -.699 1.1
	O36 .3257 -.0570 -.582 1.1
	O21 .137 -.0988 -.180 2.1
	O22 .3588 .1337 .061 1.3
	O23 .3571 -.1264 -.052 1.7
	O24 .138 .0955 .184 2.0
	O25 .360 .0376 .243 2.1
	O26 .8554 -.0347 .238 1.4
	O11 .003 .1396 .7588 1.3
	O12 .502 .9557 .3300 1.3
	O13 .501 .3097 .5873 1.2
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	Spinelloid
	Ross C R, Armbruster T, Canil D
	American Mineralogist 77 (1992) 507-511
	Crystal structure refinement of a spinelloid in the system Fe3O4-Fe2SiO4
	_database_code_amcsd 0001459
	5.867 8.917 8.362 90 90 90 Pmma
	atom x y z occ Uiso
	Fe1 .75 .1659 .2495 .0047
	Fe2 .5 0 0 .0062
	Fe3 .5 .3333 .5 .0052
	Fe4 .75 .5 .2185 .0038
	Fe1 .25 0 .3764 .84 .0050
	Si1 .25 0 .3764 .16 .0050
	Fe2 .25 .3255 .1321 .60 .0050
	Si2 .25 .3255 .1321 .40 .0050
	O1 .5046 0 .2477 .0113
	O2 .25 .1715 .0031 .0110
	O3 .25 .1694 .5010 .0092
	O4 .4951 .3287 .2513 .0109
	O5 .25 .5 .0280 .0134
	O6 .25 .5 .5250 .0071
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	Pyrope
	Armbruster T, Geiger C A, Lager G A
	American Mineralogist 77 (1992) 512-521
	Single-crystal X-ray structure study of synthetic pyrope almandine garnets at
	100 and 293 K
	Py100-Alm0 at T = 100 K, Pyrope - Almandine join
	_database_code_amcsd 0001460
	11.441 11.441 11.441 90 90 90 Ia-3d
	atom x y z U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
	MgX 0 .25 .125 .00506 .00506 .00274 .00119 0 0
	AlY 0 0 0 .00210 .00210 .00210 .00000 .00000 .00000
	SiZ .375 0 .25 .00166 .00192 .00192 0 0 0
	O .03292 .05067 .65333 .00313 .00370 .00252 .00043 -.00062 .00000
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	Pyrope
	Armbruster T, Geiger C A, Lager G A
	American Mineralogist 77 (1992) 512-521
	Single-crystal X-ray structure study of synthetic pyrope almandine garnets at
	100 and 293 K
	Py80-Alm20 at T = 100 K, Pyrope - Almandine join
	_database_code_amcsd 0001461
	11.458 11.458 11.458 90 90 90 Ia-3d
	atom x y z occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
	MgX 0 .25 .125 .8 0.0043 0.0043 0.0021 .0000 0 0
	FeX 0 .25 .125 .2 0.0043 0.0043 0.0021 0 0 0
	AlY 0 0 0 0.0016 0.0016 0.0016 -.0002 -.0002 -.0002
	SiZ .375 0 .25 0.0015 0.0020 0.0020 0 0 0
	O .03295 .05062 .65326 0.0037 0.0034 0.0024 0.0001 -.0005 0.0001
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	Pyrope
	Armbruster T, Geiger C A, Lager G A
	American Mineralogist 77 (1992) 512-521
	Single-crystal X-ray structure study of synthetic pyrope almandine garnets at
	100 and 293 K
	Py60-Alm40 at T = 100 K, Pyrope - Almandine join
	_database_code_amcsd 0001462
	11.471 11.471 11.471 90 90 90 Ia-3d
	atom x y z occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
	MgX 0 .25 .125 .6 0.0043 0.0043 0.0016 0.0004 0 0
	FeX 0 .25 .125 .4 0.0043 0.0043 0.0016 0.0004 0 0
	AlY 0 0 0 0.0014 0.0014 0.0014 -.0001 -.0001 -.0001
	SiZ .375 0 .25 0.0009 0.0015 0.0015 0 0 0
	O .03327 .05031 .65291 0.0024 0.0031 0.0023 0.0005 -.0009 -.0002
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	Almandine
	Armbruster T, Geiger C A, Lager G A
	American Mineralogist 77 (1992) 512-521
	Single-crystal X-ray structure study of synthetic pyrope almandine garnets at
	100 and 293 K
	Py20-Alm80 at T = 100 K, Pyrope - Almandine join
	_database_code_amcsd 0001463
	11.502 11.502 11.502 90 90 90 Ia-3d
	atom x y z occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
	MgX 0 .25 .125 .2 0.0034 0.0034 0.0011 0.0001 0 0
	FeX 0 .25 .125 .8 0.0034 0.0034 0.0011 0.0001 0 0
	AlY 0 0 0 0.0020 0.0020 0.0020 -.0012 -.0012 -.0012
	SiZ .375 0 .25 0.0025 0.0023 0.0023 0 0 0
	O .0335 .0499 .6530 0.0034 0.0035 0.0025 0.0002 -.0005 -.0005
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	Almandine
	Armbruster T, Geiger C A, Lager G A
	American Mineralogist 77 (1992) 512-521
	Single-crystal X-ray structure study of synthetic pyrope almandine garnets at
	100 and 293 K
	Py0-Alm100 at T = 100 K, Pyrope - Almandine join
	_database_code_amcsd 0001464
	11.512 11.512 11.512 90 90 90 Ia-3d
	atom x y z U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
	FeX 0 .25 .125 .00335 .00335 .00129 .00026 0 0
	AlY 0 0 0 .00151 .00151 .00151 .00006 .00006 .00006
	SiZ .375 0 .25 .0012 .00141 .00141 0 0 0
	O .03395 .04943 .65268 .0028 .0032 .0024 .0006 -.0007 .0000
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	Pyrope
	Armbruster T, Geiger C A, Lager G A
	American Mineralogist 77 (1992) 512-521
	Single-crystal X-ray structure study of synthetic pyrope almandine garnets at
	100 and 293 K
	Py100-Alm0 at T = 293 K, Pyrope - Almandine join
	_database_code_amcsd 0001465
	11.452 11.452 11.452 90 90 90 Ia-3d
	atom x y z U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
	MgX 0 .25 .125 0.0104 0.0104 0.0045 0.0031 0 0
	AlY 0 0 0 0.0031 0.0031 0.0031 .0000 .0000 .0000
	SiZ .375 0 .25 .00245 .00296 .00296 0 0 0
	O .03290 .05034 .65330 0.0048 0.0059 0.0036 0.0009 -.0011 -.0002
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	Pyrope
	Armbruster T, Geiger C A, Lager G A
	American Mineralogist 77 (1992) 512-521
	Single-crystal X-ray structure study of synthetic pyrope almandine garnets at
	100 and 293 K
	Py80-Alm20 at T = 293 K, Pyrope - Almandine join
	_database_code_amcsd 0001466
	11.473 11.473 11.473 90 90 90 Ia-3d
	atom x y z occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
	MgX 0 .25 .125 .8 0.0099 0.0099 0.0041 0.0017 0 0
	FeX 0 .25 .125 .2 0.0099 0.0099 0.0041 0.0017 0 0
	AlY 0 0 0 0.0029 0.0029 0.0029 0.0001 0.0001 0.0001
	SiZ .375 0 .25 0.0026 0.0029 0.0029 0 0 0
	O .03313 .05019 .65329 0.0053 0.0056 0.0038 0.0010 -.0011 0.0002
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	Pyrope
	Armbruster T, Geiger C A, Lager G A
	American Mineralogist 77 (1992) 512-521
	Single-crystal X-ray structure study of synthetic pyrope almandine garnets at
	100 and 293 K
	Py60-Alm40 at T = 293 K, Pyrope - Almandine join
	_database_code_amcsd 0001467
	11.485 11.485 11.485 90 90 90 Ia-3d
	atom x y z occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
	MgX 0 .25 .125 .6 0.0095 0.0095 0.0045 0.0015 0 0
	FeX 0 .25 .125 .4 0.0095 0.0095 0.0045 0.0015 0 0
	AlY 0 0 0 0.0032 0.0032 0.0032 .0000 .0000 .0000
	SiZ .375 0 .25 0.0027 0.0032 0.0032 0 0 0
	O .03337 .04986 .65306 0.0050 0.0065 0.0040 0.0009 -.0009 -.0001
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	Almandine
	Armbruster T, Geiger C A, Lager G A
	American Mineralogist 77 (1992) 512-521
	Single-crystal X-ray structure study of synthetic pyrope almandine garnets at
	100 and 293 K
	Py20-Alm80 at T = 293 K, Pyrope - Almandine join
	_database_code_amcsd 0001468
	11.516 11.516 11.516 90 90 90 Ia-3d
	atom x y z occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
	MgX 0 .25 .125 .2 0.0081 0.0081 0.0037 0.0005 0 0
	FeX 0 .25 .125 .8 0.0081 0.0081 0.0037 0.0005 0 0
	AlY 0 0 0 0.0034 0.0034 0.0034 -.0008 -.0008 -.0008
	SiZ .375 0 .25 0.0031 0.0041 0.0041 0 0 0
	O .0339 .0491 .6529 0.0048 0.0072 0.0049 0.0006 -.0014 -.0001
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	Almandine
	Armbruster T, Geiger C A, Lager G A
	American Mineralogist 77 (1992) 512-521
	Single-crystal X-ray structure study of synthetic pyrope almandine garnets at
	100 and 293 K
	Py0-Alm100 at T = 293 K, Pyrope - Almandine join
	_database_code_amcsd 0001469
	11.525 11.525 11.525 90 90 90 Ia-3d
	atom x y z U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
	FeX 0 .25 .125 .00747 .00747 .00261 .00088 0 0
	AlY 0 0 0 .00267 .00267 .00267 0.0001 .0001 .0001
	SiZ .375 0 .25 0.0017 .00240 .00240 0 0 0
	O .03401 .04901 .65278 0.0042 0.0057 0.0033 0.0013 -.0013 -.0004
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	Clinoptilolite-Ca
	Armbruster T
	American Mineralogist 78 (1993) 260-264
	Dehydration mechanism of clinoptilolite and heulandite: Single-crystal X-ray
	study of Na-poor, Ca-, K-, Mg-rich clinoptilolite at 100 K
	Sample Natural
	Data obtained from the ICSD
	_database_code_amcsd 0001547
	17.622 17.895 7.399 90 116.45 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)
	Si1 .1793 .1696 .0977 .8 .0096 .0149 .0100 -.0004 .0047 .0011
	Al1 .1793 .1696 .0977 .2 .0096 .0149 .0100 -.0004 .0047 .0011
	Si2 .2861 .0893 .4979 .7 .0123 .0101 .0124 .0005 .0057 .0002
	Al2 .2861 .0893 .4979 .3 .0123 .0101 .0124 .0005 .0057 .0002
	Si3 .2937 .3094 .2856 .83 .0120 .0135 .0094 .0002 .0058 .0003
	Al3 .2937 .3094 .2856 .17 .0120 .0135 .0094 .0002 .0058 .0003
	Si4 .0648 .3001 .4124 .84 .0110 .0143 .0105 -.0005 .0051 .0002
	Al4 .0648 .3001 .4124 .16 .0110 .0143 .0105 -.0005 .0051 .0002
	Si5 0 .2171 0 .92 .0098 .0143 .0109 0 .0042 0
	Al5 0 .2171 0 .08 .0098 .0143 .0109 0 .0042 0
	O1 .3022 0 .5447 .0300 .0150 .0230 0 .0090 0
	O2 .2301 .1210 .6097 .0320 .0270 .0320 -.0040 .0220 -.0080
	O3 .1827 .1546 -.1150 .0390 .0280 .0220 -.0040 .0210 .0000
	O4 .2354 .1046 .2532 .0240 .0260 .0190 .0090 .0050 .0010
	O5 0 .3282 .5 .0330 .0290 .0310 0 .0240 0
	O6 .0815 .1627 .0633 .0150 .0200 .0270 -.0010 .0080 .0010
	O7 .3764 .2670 .4520 .0290 .0340 .0300 .0110 .0050 .0100
	O8 .0084 .2704 .1834 .05 .0250 .0320 .0220 .0010 .0080 -.0110
	O9 .2140 .2525 .1842 .10 .0190 .0210 .0300 -.0060 .0130 -.0080
	O10 .1193 .3723 .4063 .0220 .0230 .0320 -.0070 .0120 -.0020
	Na .1422 0 .6746 .48 .0330 .0140 .0360 0 .0100 0
	Ca .4584 0 .8011 .392 .0210 .0260 .0400 0 .0060 0
	Ba .248 .5 .055 .08 .0900 .0200 .0700 0 .0600 0
	K .248 .5 .055 .14 .0900 .0200 .0700 0 .0600 0
	Mg 0 0 .5 .36 .0280 .0150 .0640 0 .0080 0
	OH11 .711 0 .973 .3 .0400 .1100 .0500 0 .0100 0
	OH12 .096 0 .784 .1400 .0730 .9200 0 -.1400 0
	OH13 .4198 .9189 .0348 .0770 .0530 .0750 .0060 .0150 -.0020
	OH14 0 .5 .5 .0780 .0380 .1330 0 .0480 0
	OH15 -.007 .1014 .573 .41 .0800 .0900 .1300 0 .0400 0
	OH16 .044 0 .080 .53 .4300 .0300 .8000 0 .5700 0
	OH17 .44 .466 .686 .3 .3200 .2400 .2800 -.1600 .0600 .1000
	OH18 .101 0 .112 .19
	OH19 .363 0 .192 .16
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	Clinoptilolite-Ca
	Armbruster T
	American Mineralogist 78 (1993) 260-264
	Dehydration mechanism of clinoptilolite and heulandite: Single-crystal X-ray
	study of Na-poor, Ca-, K-, Mg-rich clinoptilolite at 100 K
	Sample Dehyd 1
	Data obtained from the ICSD
	_database_code_amcsd 0001548
	17.588 17.572 7.389 90 116.77 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)
	Si1 .1803 .1655 .0958 .8 .0133 .0287 .0182 -.0025 .0085 .0012
	Al1 .1803 .1655 .0958 .2 .0133 .0287 .0182 -.0025 .0085 .0012
	Si2 .2941 .0896 .506 .7 .0232 .0185 .0221 -.0006 .0126 .0001
	Al2 .2941 .0896 .506 .3 .0232 .0185 .0221 -.0006 .0126 .0001
	Si3 .2879 .3127 .2758 .83 .0211 .0262 .0180 -.0003 .0118 .0003
	Al3 .2879 .3127 .2758 .17 .0211 .0262 .0180 .0211 .0118 .0003
	Si4 .0651 .2915 .4132 .84 .0181 .0298 .0186 -.0026 .0096 -.0011
	Al4 .0651 .2915 .4132 .16 .0181 .0298 .0186 -.0026 .0096 -.0011
	Si5 0 .2075 0 .92 .0167 .0259 .0172 0 .0071 0
	Al5 0 .2075 0 .08 .0167 .0259 .0172 0 .0071 0
	O1 .3159 0 .5552 .0680 .0230 .0440 0 .0160 0
	O2 .2418 .1179 .6282 .0640 .0610 .0650 -.0100 .0510 -.0220
	O3 .1885 .1464 -.1109 .0400 .0470 .0300 -.0140 .0200 -.0060
	O4 .2394 .103 .2607 .05 .0260 .0450 .0280 .0070 .0060 .0070
	O5 0 .3167 .5 .0800 .0740 .0710 0 .0680 0
	O6 .082 .1537 .0555 .0170 .0350 .0400 .0000 .0150 .0030
	O7 .3703 .272 .4495 .0470 .0490 .0510 .0100 -.0040 .0210
	O8 .0116 .2615 .1858 .0450 .0530 .0300 .0010 .0100 -.0190
	O9 .2107 .2525 .1688 .0310 .0290 .0370 -.0080 .0220 -.0050
	O10 .1137 .3681 .4038 .0370 .0500 .0470 -.0180 .0130 .0020
	Na .195 0 .76 .28 .0900 .0200 .0800 0 .0600 0
	Ca .4632 0 .748 .222 .0460 .0740 .0500 0 -.0050 0
	Ba .2413 .5 .057 .08 .1220 .0190 .0870 0 .0750 0
	K1 .2413 .5 .057 .33 .1220 .0190 .0870 0 .0750 0
	K2 .23 0 -.011 .06 0.05
	K3 .215 0 .14 .03 0.05
	OH11 .083 0 .878 .36 .0800 .0400 .1400 0 -.0100 0
	OH12 .433 .918 .037 .41 .4400 .1300 .1200 .1100 -.1300 -.0500
	OH13 0 .5 .5 .62 .1800 .1400 .2400 0 .1400 0
	OH14 .101 0 .112 .19
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	Clinoptilolite-K
	Armbruster T
	American Mineralogist 78 (1993) 260-264
	Dehydration mechanism of clinoptilolite and heulandite: Single-crystal X-ray
	study of Na-poor, Ca-, K-, Mg-rich clinoptilolite at 100 K
	Sample Dehyd 2
	Data obtained from the ICSD
	_database_code_amcsd 0001549
	17.619 17.503 7.371 90 116.71 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)
	Si1 .1799 .1650 .0955 .8 .0152 .0395 .0214 -.0023 .0085 .0017
	Al1 .1799 .1650 .0955 .2 .0152 .0395 .0214 -.0023 .0085 .0017
	Si2 .2938 .0894 .5050 .7 .0300 .0227 .0267 -.0007 .0154 -.0007
	Al2 .2938 .0894 .5050 .3 .0300 .0227 .0267 -.0007 .0154 -.0007
	Si3 .2882 .3131 .2759 .83 .0269 .0347 .0228 -.0018 .0147 -.0008
	Al3 .2882 .3131 .2759 .17 .0269 .0347 .0228 -.0018 .0147 -.0008
	Si4 .0657 .2911 .4158 .84 .0219 .0397 .0216 -.0052 .0116 -.0039
	Al4 .0657 .2911 .4158 .16 .0219 .0397 .0216 -.0052 .0116 -.0039
	Si5 0 .2086 0 .92 .0190 .0330 .0210 0 .0072 0
	Al5 0 .2086 0 .08 .0190 .0330 .0210 0 .0072 0
	O1 .3142 0 .5550 .0840 .0260 .0590 0 .0080 0
	O2 .2431 .1177 .6308 .0820 .0840 .0800 -.0180 .0640 -.0350
	O3 .1903 .1443 -.1084 .0460 .0600 .0320 -.0160 .0240 -.0090
	O4 .2371 .1011 .2618 0.05 .0290 .0620 .0380 .0050 .0080 .0140
	O5 0 .3158 .5 .1000 .0980 .1010 0 .0920 0
	O6 .0815 .1553 .0516 .0190 .0430 .0510 -.0020 .0190 .0030
	O7 .3711 .2745 .4483 .0590 .0600 .0530 .0080 -.0030 .0240
	O8 .0136 .2625 .1883 .0530 .0650 .0350 .0050 .0080 .0200
	O9 .2127 .2510 .1701 .0360 .0400 .0390 -.0110 .0230 .0050
	O10 .1158 .3671 .4144 .0410 .0590 .0620 -.0190 .0140 .0050
	Na .208 0 .788 .21 .1500 .0200 .1200 0 .1000 0
	Ca .456 0 .728 .11 .0500 .0500 .0700 0 .0100 0
	Ba .2442 .5 .0635 .08 .0970 .0230 .0870 0 .0490 0
	K1 .2442 .5 .0635 .43 .0970 .0230 .0870 0 .0490 0
	K2 .220 0 .010 .1 0.05
	OH11 .086 0 .886 .27 .0400 .0700 .1600 0 -.0100 0
	OH12 .396 .920 .075 .39 .2600 1.1000 .5600 -.3600 -.1800 .4000
	OH13 0 .5 .5 .4 .1600 .1000 .3400 0 .1800 0
	OH14 .106 0 .110 .04
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	Clinoptilolite-K
	Armbruster T
	American Mineralogist 78 (1993) 260-264
	Dehydration mechanism of clinoptilolite and heulandite: Single-crystal X-ray
	study of Na-poor, Ca-, K-, Mg-rich clinoptilolite at 100 K
	Sample Dehyd 3
	Data obtained from the ICSD
	_database_code_amcsd 0001550
	17.610 17.456 7.360 90 116.77 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)
	Si1 .1800 .1644 .0954 .8 .0164 .0440 .0241 -.0021 .0092 .0023
	Al1 .1800 .1644 .0954 .2 .0164 .0440 .0241 -.0021 .0092 .0023
	Si2 .2944 .0893 .5055 .7 .0319 .0257 .0299 -.0006 .0162 -.0005
	Al2 .2944 .0893 .5055 .3 .0319 .0257 .0299 -.0006 .0162 -.0005
	Si3 .2878 .3134 .2752 .83 .0303 .0400 .0264 -.0033 .0164 -.0015
	Al3 .2878 .3134 .2752 .17 .0303 .0400 .0264 -.0033 .0164 -.0015
	Si4 .0658 .2904 .4165 .84 .0242 .0450 .0234 -.0052 .0121 -.0034
	Al4 .0658 .2904 .4165 .16 .0242 .0450 .0234 -.0052 .0121 -.0034
	Si5 0 .2082 0 .92 .0200 .0380 .0240 0 .0078 0
	Al5 0 .2082 0 .08 .0200 .0380 .0240 0 .0078 0
	O1 .3144 0 .556 .0870 .0300 .0680 0 .0060 0
	O2 .2441 .1175 .6321 .0850 .0920 .0880 -.0170 .0680 -.0390
	O3 .1907 .1431 -.1079 .0480 .0640 .0350 -.0180 .0240 .0110
	O4 .2373 .1005 .2631 0.05 .0330 .0690 .0400 .0050 .0080 .0160
	O5 0 .3146 .5 .1090 .1070 .1120 0 .1000 0
	O6 .0814 .1549 .0507 .0230 .0470 .0570 -.0030 .0220 .0010
	O7 .3709 .2752 .4481 .0620 .0660 .0540 .0090 -.0050 .0240
	O8 .0140 .2621 .1877 .0570 .0700 .0370 .0050 .0050 -.0230
	O9 .2129 .2505 .1693 .0390 .0420 .0440 -.0120 .0270 -.0050
	O10 .116 .3665 .4165 .0470 .0640 .0690 -.0200 .0160 .0040
	Na .214 0 .800 .19 .1100 .0300 .1000 0 .0600 0
	Ca .454 0 .718 .08 .0600 .0500 .0700 0 .0100 0
	Ba .244 .5 .064 .08 .0860 .0250 .0950 0 .0450 0
	K1 .244 .5 .064 .46 .0860 .0250 .0950 0 .0450 0
	K2 .220 0 .010 .08 0.05
	OH11 .084 0 .897 .21 .0300 .1000 .1400 0 .0000 0
	OH12 .392 .922 .070 .37 .1600 1.3000 .7000 -.3500 -.1900 .7000
	OH13 0 .5 .5 .4 .1800 .1500 .3400 0 .1900 0
	OH14 .116 0 .130 .06
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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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	Tuzlaite
	Bermanec V, Armbruster T, Tibljas D, Sturman D, Kniewald G
	American Mineralogist 79 (1994) 562-569
	Tuzlaite, NaCa[B5O8(OH)2].3H2O, a new mineral with a pentaborate sheet
	structure from the Tuzla salt mine, Bosnia and Hercegovina
	_database_code_amcsd 0001662
	6.506 13.280 11.462 90 92.97 90 P2_1/c
	atom x y z Biso
	Ca .2098 .89462 .08216 .93
	Na .3365 .9842 .3555 1.88
	O1 .1026 .0914 .0545 .78
	O2 -.1367 .8327 .2282 1.17
	O3 .4159 .0519 .1541 .96
	O4 .3098 .2278 .1374 1.10
	O5 -.2355 .0885 .1190 .96
	O6 .6756 .9823 .2754 1.11
	OW7 .3315 .8150 .2692 1.53
	Oh8 .5789 .8617 .0321 1.12
	O9 .0286 .9889 .2199 .98
	OW10 .1533 .7126 .0571 1.62
	Oh11 .0475 .0776 .5934 1.47
	O12 -.0220 .8302 -.2380 1.16
	OW13 .5450 .8800 .5267 2.64
	B1 .6216 .0410 .1812 .81
	B2 .3128 .1275 .0750 .83
	B3 -.1597 .7440 .2859 .88
	B4 -.1221 .9343 .2827 .95
	B5 -.0160 .0828 .1597 .79
	H1 .250 .772 .283 2.37
	H2 .445 .789 .293 2.37
	H3 .665 .852 .084 2.37
	H4 .090 .691 .121 2.37
	H5 .082 .685 -.001 2.37
	H6 .907 .955 .444 2.37
	H7 .443 .850 .546 2.37
	H8 .610 .829 .495 2.37
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	Heulandite-Ca
	Gunter M E, Armbruster T, Kohler T, Knowles C R
	American Mineralogist 79 (1994) 675-682
	Crystal structure and optical properties of Na- and Pb-exchanged
	heulandite-group zeolites
	Sample: nonexchanged
	Atomic parameters from ICSD
	_database_code_amcsd 0001668
	17.671 17.875 7.412 90 116.39 90 C2/m
	atom x y z occ Biso
	Na1 .1549 0 .6666 .228 6.3
	Ca1 .1549 0 .6666 .44 6.3
	Ca2 .5402 0 .2031 .484 2.74
	K .2763 0 .01 .03 9.9
	Na2 .2763 0 .01 .097 9.9
	Si1 .1794 .1698 .0967 .753 1.34
	Al1 .1794 .1698 .0967 .247 1.34
	Si2 .2886 .0899 .5008 .753 1.42
	Al2 .2886 .0899 .5008 .247 1.42
	Si3 .2917 .3096 .2831 .753 1.35
	Al3 .2917 .3096 .2831 .247 1.35
	Si4 .0646 .2984 .411 .753 1.34
	Al4 .0646 .2984 .411 .247 1.34
	Si5 0 .2131 0 .753 1.4
	Al5 0 .2131 0 .247 1.4
	O1 .3048 0 .5466 2.8
	O2 .2313 .1194 .6132 3.05
	O3 .1833 .1543 .8842 3.22
	O4 .2385 .1065 .2555 2.45
	O5 0 .3259 .5 3.4
	O6 .082 .1587 .0626 2.22
	O7 .3729 .266 .4508 3.26
	O8 .0089 .2662 .1842 2.78
	O9 .2103 .2542 .1783 2.64
	O10 .1155 .3723 .3988 2.64
	OH11 .2763 0 .01 .83 9.9
	OH12 .5 0 .5 7.9
	OH13 .4228 .0817 .0307 5.4
	OH14 .094 0 .285 13.2
	OH15 .082 .005 .867 .43 11.84
	OH16 0 .0873 .5 20.5
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	Heulandite-Na
	Gunter M E, Armbruster T, Kohler T, Knowles C R
	American Mineralogist 79 (1994) 675-682
	Crystal structure and optical properties of Na- and Pb-exchanged
	heulandite-group zeolites
	Sample: Na-exchanged
	Atomic parameters from ICSD
	_database_code_amcsd 0001669
	17.767 17.977 7.422 90 116.14 90 C2/m
	atom x y z occ Biso
	Na1 .1726 0 .689 .80 10.3
	Na2 .5392 0 .243 .84 7.3
	Na3 .2839 0 .029 .16 16.1
	Si1 .1788 .1698 .0958 .753 1.49
	Al1 .1788 .1698 .0958 .247 1.49
	Si2 .2864 .0892 .4949 .753 1.53
	Al2 .2864 .0892 .4949 .247 1.53
	Si3 .2905 .3098 .2826 .753 1.52
	Al3 .2905 .3098 .2826 .247 1.52
	Si4 .0673 .2978 .4171 .753 1.52
	Al4 .0673 .2978 .4171 .247 1.52
	Si5 0 .2165 0 .753 1.6
	Al5 0 .2165 0 .247 1.6
	O1 .3026 0 .537 2.4
	O2 .2341 .1197 .6182 3.23
	O3 .1879 .1556 .891 4.
	O4 .2311 .1033 .2498 2.79
	O5 0 .3218 .5 3.8
	O6 .0807 .1609 .0493 2.83
	O7 .3737 .2686 .4492 3.37
	O8 .0145 .2709 .1862 3.4
	O9 .2123 .2521 .1875 2.93
	O10 .1199 .3719 .4212 2.99
	OH11 .2839 0 .029 .68 16.1
	OH12 .5 0 .5 13.6
	OH13 .422 .0814 .035 13.1
	OH14 .074 0 .04 .56 26.9
	OH15 .082 0 .271 25.4
	OH16 .072 -.029 .758 .37 11.84
	O17 0 .1 .5 22.2
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	Heulandite
	Gunter M E, Armbruster T, Kohler T, Knowles C R
	American Mineralogist 79 (1994) 675-682
	Crystal structure and optical properties of Na- and Pb-exchanged
	heulandite-group zeolites
	Sample: Pb-exchanged
	Atomic parameters from ICSD
	_database_code_amcsd 0001670
	17.767 17.917 7.432 90 116.33 90 Cm
	atom x y z occ Biso
	Si1 .1796 .1695 .091 .753 1.04
	Al1 .1796 .1695 .091 .247 1.04
	Si2 .8222 .8315 -.094 .753 1.01
	Al2 .8222 .8315 -.094 .247 1.01
	Si3 .2874 .0894 .493 .753 .98
	Al3 .2874 .0894 .493 .247 .98
	Si4 .7161 -.0903 .503 .753 1.38
	Al4 .7161 -.0903 .503 .247 1.38
	Si5 .2961 .3081 .288 .753 1.03
	Al5 .2961 .3081 .288 .247 1.03
	Si6 .7105 .6919 .718 .753 1.04
	Al6 .7105 .6919 .718 .247 1.04
	Si7 .0670 .2991 .417 .753 .94
	Al7 .0670 .2991 .417 .247 .94
	Si8 -.0634 .6980 .589 .753 1.1
	Al8 -.0634 .6980 .589 .247 1.1
	Si9 0 .2160 0 .753 1.3
	Al9 0 .2160 0 .247 1.3
	O1 .299 0 .555 2.4
	O2 .199 .5 .458 2.2
	O3 .2351 .1248 .613 2.5
	O4 .7762 .877 .403 2.6
	O5 .188 .1508 .885 3.2
	O6 .8193 .8482 .117 1.8
	O7 .231 .1017 .245 3.2
	O8 .7611 .8948 .752 1.2
	O9 0 .328 .5 2.3
	O10 .082 .1623 .047 2.9
	O11 -.0824 .8414 -.067 1.2
	O12 .3807 .2654 .453 2.5
	O13 .631 .7368 .558 2.7
	O14 .0099 .2643 .194 2.7
	O15 -.0123 .7257 .817 2.5
	O16 .2118 .2526 .178 2.3
	O17 .7891 .7478 .829 2.2
	O18 .1187 .3726 .401 1.5
	O19 .882 .625 .58 3.3
	Pb1 .1505 0 .679 .32 5.4
	Pb2 .852 0 .327 .4 4.4
	Pb3 .0381 .5 .1979 .6 2.97
	Pb4 .217 0 .877 .14 6.4
	Pb5 .794 0 .14 .12 4.9
	Pb6 -.011 .0768 .667 .14 12.7
	Pb7 .009 .9 .484 .07 12.7
	O20 .4218 .0873 .034 2.9
	O21 .017 .074 .322 .76 2.
	O22 .499 0 .502 8.4
	O23 -.076 0 .121 .88 7.61
	O24 .077 0 .268 1.14 9.29
	O25 .274 0 -.004 .6 2.2
	O26 .724 0 -.018 .86 8.7
	O27 .29 0 .25 .22 6.32
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	Nchwaningite
	Nyfeler D, Armbruster T, Dixon R, Bermanec V
	American Mineralogist 80 (1995) 377-386
	Nchwaningite, Mn2SiO3(OH)2.H2O, a new pyroxene-related chain silicate from the
	N'chwaning mine, Kalahari manganese field, South Africa
	_database_code_amcsd 0001731
	12.672 7.217 5.341 90 90 90 Pca2_1
	atom x y z Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
	Mn1 .18811 .82325 0 .0111 .0113 .077 .0002 .0003 .0010
	Mn2 .95789 .16870 -.0220 .0108 .0118 .0084 .0014 -.0005 -.0001
	Si .81410 -.2139 .1877 .0089 .0078 .0078 .0003 .0001 -.0002
	O1 .8171 .0097 .1733 .0131 .0079 .0090 .0005 -.0004 -.0004
	Oh2 .9258 -.0159 -.3282 .0117 .0119 .0123 .0003 -.0006 .0011
	Oh3 .6787 .3178 .3443 .0159 .008 .0127 -.0019 .0006 -.0005
	Oh4 .9459 .3418 .3336 .0171 .0130 .013 .0006 -.0036 -.0008
	O5 .9273 -.3084 .2310 .0104 .0116 .0132 .0013 -.0009 .0003
	O6 .7677 -.2847 -.0889 .0153 .0106 .0080 .0013 -.0021 -.0016
	H2 .881 -.109 .75 .02
	H3 .681 .452 .355 .02
	H4 .936 .472 .296 .02
	H41 .996 .338 .47 .02
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	Lawsonite
	Libowitzky E, Armbruster T
	American Mineralogist 80 (1995) 1277-1285
	Low-temperature phase transitions and the role of hydrogen bonds in lawsonite
	Sample: T = 110 K
	_database_code_amcsd 0001763
	5.855 8.762 13.094 90 90 90 *P2_1cn
	.25 .25 0
	atom x y z Biso
	Ca .0066 .33176 .25106 .311
	Al .25 .24952 -.00036 .192
	Ala .2458 .25214 .50131 .162
	Si -.0031 .98003 .13181 .198
	Sia -.0010 .97795 .36558 .205
	O1 -.0076 .0499 .24891 .35
	O2 .2752 .3731 .1192 .367
	O2a .2675 .3818 .38584 .367
	O2b .7237 .6235 .88203 .367
	O2c .7239 .6281 .62160 .367
	O3 .0024 .13682 .06297 .29
	O3a -.0011 .13475 .43428 .32
	O4a -.0007 .6320 .45967 .31
	O4 -.0062 .6395 .05075 .38
	O5 -.0130 .6094 .24811 .66
	Hw -.004 .640 .183 2.8
	Hwa .958 .689 .283 3.4
	Hh .008 .539 .037 2.5
	Hha .043 .576 .414 5.4
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	Lawsonite
	Libowitzky E, Armbruster T
	American Mineralogist 80 (1995) 1277-1285
	Low-temperature phase transitions and the role of hydrogen bonds in lawsonite
	Sample: T = 155 K
	_database_code_amcsd 0001764
	5.853 8.766 13.100 90 90 90 *Pmcn
	.25 .25 0
	atom x y z Biso
	Ca 0 .33211 .25098 .409
	Al .25 .25 0 .198
	Ala .25 .25 .5 .226
	Si 0 .98030 .13184 .232
	Sia 0 .97837 .36563 .242
	O1 0 .05004 .24891 .416
	O2 .2756 .37319 .12012 .446
	O2a .27153 .37979 .38414 .343
	O3 0 .1373 .06313 .34
	O3a 0 .1355 .43421 .33
	O4 0 .6402 .05104 .35
	O4a 0 .6328 .45915 .43
	O5 0 .6087 .24826 .89
	Hw 0 .642 .187 1.9
	Hwa 0 .678 .287 3.5
	Hh 0 .541 .035 3.6
	Hha 0 .571 .415 7.1
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	Lawsonite
	Libowitzky E, Armbruster T
	American Mineralogist 80 (1995) 1277-1285
	Low-temperature phase transitions and the role of hydrogen bonds in lawsonite
	Sample: T = 233 K
	_database_code_amcsd 0001765
	5.852 8.777 13.113 90 90 90 *Pmcn
	.25 .25 0
	atom x y z Biso
	Ca 0 .33250 .25075 .553
	Al .25 .25 0 .269
	Ala .25 .25 .5 .283
	Si 0 .98049 .13200 .285
	Sia 0 .97895 .36589 .299
	O1 0 .0498 .24919 .51
	O2 .2749 .37470 .11942 .52
	O2a .2716 .38008 .38420 .45
	O3 0 .1375 .06359 .39
	O3a 0 .1360 .43420 .42
	O4 0 .6406 .05084 .44
	O4a 0 .6346 .45757 .57
	O5 0 .6089 .24855 1.19
	Hw 0 .647 .187 3.4
	Hwa 0 .677 .287 3.3
	Hh 0 .555 .038 7.2
	Hha 0 .571 .423 9.7
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	Lawsonite
	Libowitzky E, Armbruster T
	American Mineralogist 80 (1995) 1277-1285
	Low-temperature phase transitions and the role of hydrogen bonds in lawsonite
	Sample: T = 295 K
	_database_code_amcsd 0001766
	5.847 8.790 13.128 90 90 90 Cmcm
	atom x y z Biso
	Ca 0 .33321 .25 .694
	Al .25 .25 0 .341
	Si 0 .98043 .13300 .348
	O1 0 .0496 .25 .64
	O2 .27263 .37884 .11693 .583
	O3 0 .13758 .06497 .470
	O4 0 .63922 .04793 .645
	O5 0 .6093 .25 1.56
	Hw 0 .660 .199 3.9
	Hh 0 .559 .054 7.1
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	Lawsonite
	Libowitzky E, Armbruster T
	American Mineralogist 80 (1995) 1277-1285
	Low-temperature phase transitions and the role of hydrogen bonds in lawsonite
	Sample: T = 410 K
	_database_code_amcsd 0001767
	5.851 8.799 13.136 90 90 90 Cmcm
	atom x y z Biso
	Ca 0 .33330 .25 .866
	Al .25 .25 0 .422
	Si 0 .98045 .13297 .408
	O1 0 .0492 .25 .76
	O2 .27274 .37907 .11683 .684
	O3 0 .13763 .06521 .561
	O4 0 .63952 .04797 .729
	O5 0 .6097 .25 1.91
	Hw 0 .661 .199 4.1
	Hh 0 .563 .056 6.6
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	Lawsonite
	Libowitzky E, Armbruster T
	American Mineralogist 80 (1995) 1277-1285
	Low-temperature phase transitions and the role of hydrogen bonds in lawsonite
	Sample: T = 500 K
	_database_code_amcsd 0001768
	5.857 8.810 13.150 90 90 90 Cmcm
	atom x y z Biso
	Ca 0 .33317 .25 1.176
	Al .25 .25 0 .568
	Si 0 .98025 .13294 .525
	O1 0 .0485 .25 .99
	O2 .27290 .37930 .11678 .860
	O3 0 .13750 .06561 .738
	O4 0 .63971 .04781 .900
	O5 0 .6103 .25 2.47
	Hw 0 .659 .198 3.6
	Hh 0 .565 .045 7.7
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	Hennomartinite
	Libowitzky E, Armbruster T
	American Mineralogist 81 (1996) 9-18
	Lawsonite-type phase transitions in hennomartinite, SrMn2[Si2O7](OH)2.H2O
	T = 22 C
	_database_code_amcsd 0001769
	6.247 9.034 13.401 90 90 90 *P2_1cn
	.25 .25 0
	atom x y z Biso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
	Sr .01703 .31155 .2517 .0080 .0100 .0077 -.0009 .0029 .0003
	Mn .2454 .2566 -.0051 .0056 .0046 .0047 .0003 -.0021 .0016
	Mn1 .2482 .2508 .5023 .0056 .0046 .0047 .0003 -.0021 .0016
	Si -.001 .9715 .1315 .0063 .0044 .0051 .0000 -.001 .001
	Si1 -.004 .9670 .3667 .0063 .0044 .0051 .0000 -.001 .001
	O1 -.0179 .0202 .2477 .012 .0095 .005 -.001 -.005 -.001
	O2 .282 .372 .1130 .0088 .0073 .0065 -.0016 -.002 -.002
	O21 .280 .379 .3915 .0088 .0073 .0065 -.0016 -.002 -.002
	O22 -.287 -.3718 -.1171 .0088 .0073 .0065 -.0016 -.002 -.002
	O23 -.294 -.3594 -.3752 .0088 .0073 .0065 -.0016 -.002 -.002
	O3 .001 .128 .0746 .009 .0065 .0085 .0001 .001 -.001
	O31 .011 .127 .4227 .009 .0065 .0085 .0001 .001 -.001
	O4 -.001 .6368 .0462 .008 .0078 .0081 -.0007 .001 -.001
	O41 -.017 .6269 .4631 .008 .0078 .0081 -.0007 .001 -.001
	O5 -.025 .6082 .2475 .037 .021 .019 -.006 -.019 .000
	HwL -.148 .626 .26 3.95
	HwR -.148 .626 .24 3.95
	Hw1L -.02 .642 .195 3.95
	Hw1R -.02 .642 .305 3.95
	HhL -.09 .61 .415 6.32
	HhR -.09 .61 .085 6.32
	Hh1L .03 .551 .030 6.32
	Hh1R .03 .551 .470 6.32
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	Hennomartinite
	Libowitzky E, Armbruster T
	American Mineralogist 81 (1996) 9-18
	Lawsonite-type phase transitions in hennomartinite, SrMn2[Si2O7](OH)2.H2O
	T = 245 C
	_database_code_amcsd 0001770
	6.255 9.067 13.431 90 90 90 Cmcm
	atom x y z occ Biso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
	Sr 0 .31258 .25 .0227 .0220 .0144 0 0 0
	Mn .25 .25 0 .0109 .0116 .0112 -.0004 .0001 -.0027
	Si 0 .96991 .13224 .0120 .0090 .0082 0 0 0
	O1 0 .0198 .25 .028 .022 .0077 0 0 0
	O2 .2851 .3723 .11492 .0144 .0178 .0164 -.0039 .0018 -.0055
	O3 0 .1275 .0768 .0216 .0115 .0148 0 0 .0038
	O4 0 .6340 .0424 .0181 .0127 .0216 0 0 .0032
	O5 .029 .6068 .25 .5 .05 .037 .025 0 0 0
	Hw 0 .637 .198 4.74
	Hh 0 .552 .046 7.11
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	Defernite
	Armbruster T, Yang P, Liebich B W
	American Mineralogist 81 (1996) 625-631
	Mechanism of the SiO4 for CO3 substitution in defernite,
	Ca6(CO3)1.58(Si2O7)0.21(OH)7[Cl0.50(OH)0.08(H2O)0.42]: A single-crystal X-ray
	study at 100 K
	_database_code_amcsd 0001795
	17.744 22.601 3.633 90 90 90 Pnam
	atom x y z occ Biso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
	Ca1 .71084 .08323 .25 .763 .0090 .0140 .0060 -.0003 0 0
	Ca2 .53158 .42685 .25 .578 .0079 .0086 .0055 -.00020 0 0
	Ca3 .36989 .17931 .25 .736 .0128 .0092 .0060 -.0025 0 0
	Ca4 .62081 .65941 .25 .549 .0075 .0079 .0055 -.00070 0 0
	Ca5 .77072 .90686 .25 .693 .0086 .0109 .0068 -.0015 0 0
	Ca6 .97448 .57623 .25 .702 .0074 .0098 .0094 -.00018 0 0
	C1 .37222 .47117 .25 .68 .0099 .0104 .0055 -.0007 0 0
	O1 .56809 .49527 .75 .70 .0079 .0102 .0086 -.0016 0 0
	O2 .61760 .58571 .75 .96 .0175 .0082 .0107 -.0003 0 0
	O3 .69361 .50731 .75 1.23 .0080 .0164 .0224 .0000 0 0
	Si2 .3693 .0308 .307 .420 .27
	O4S .3480 .0359 .75 .420 1.4 .008 .042 .002 .005 0 0
	O5S .3451 -.0349 .203 .420 .8 .010 .006 .015 .002 .000 -.002
	O6S .4593 .0342 .25 .420 .71 .003 .012 .012 .001 0 0
	O7S .3223 .0848 .147 .420 .82 .008 .005 .018 -.001 -.002 .006
	C2 .3691 .0306 .25 .580 1.2 .016 .021 .010 -.001 0 0
	O5 .3444 -.0227 .25 .580 .95 .014 .009 .014 .004 0 0
	O6 .4407 .0404 .25 .580 1.12 .008 .020 .015 -.001 0 0
	O7 .3221 .0744 .25 .580 1.07 .014 .007 .019 .000 0 0
	O8 .08948 .38194 .25 1.16 .0124 .0192 .0123 -.0021 0 0
	O9 .24815 .85827 .25 .92 .0119 .0122 .0110 .0004 0 0
	O10 .04826 .66228 .25 .82 .0107 .0114 .0090 -.0010 0 0
	O11 .40225 .28006 .25 .85 .0128 .0098 .0097 -.0001 0 0
	O12 .49567 .63179 .25 .78 .0108 .0119 .0069 -.0008 0 0
	O13 .15225 .11250 .25 .89 .0097 .0120 .0123 -.0009 0 0
	O14 .71552 .81385 .25 1.11 .0113 .0180 .0128 -.0004 0 0
	Cl1 .8883 .75150 .1149 .249 2.95 .027 .0149 .070 .0005 -.003 -.0015
	OCh2 .9238 .7586 .569 .156 3.8
	OCh3 .8519 .7457 .75 .051 1.9
	OCh4 .930 .757 .25 .025 3.3
	OCh5 .857 .744 .25 .031 3.95
	H8 .911 .655 .75 3.95
	H9 .775 .669 .25 3.95
	H10 .520 .813 .25 3.95
	H11 .552 .724 .75 3.95
	H12 .466 .661 .25 3.95
	H13 .644 .354 .25 3.95
	H14 .747 .788 .25 3.95
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	Grossular
	Geiger C A, Armbruster T
	American Mineralogist 82 (1997) 740-747
	Mn3Al2Si3O12 spessartine and Ca3Al2Si3O12 grossular garnet: Structural dynamics
	and thermodynamic properties
	Sample: at T = 100 K
	_database_code_amcsd 0001923
	11.837 11.837 11.837 90 90 90 Ia-3d
	atom x y z U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
	CaX 0 .25 .125 .00296 .00296 .0021 .0003 0 0
	AlY 0 0 0 .00246 .00246 .00246 -.0000 -.0000 -.0000
	Si 3/8 0 .25 .0022 .0022 .0022 0 0 0
	O .03823 .04542 .65125 .0034 .0040 .0026 .0000 -.0005 .0011
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	Grossular
	Geiger C A, Armbruster T
	American Mineralogist 82 (1997) 740-747
	Mn3Al2Si3O12 spessartine and Ca3Al2Si3O12 grossular garnet: Structural dynamics
	and thermodynamic properties
	Sample: at T = 293 K
	_database_code_amcsd 0001924
	11.847 11.847 11.847 90 90 90 Ia-3d
	atom x y z U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
	CaX 0 .25 .125 .0064 .0064 .0042 .0010 0 0
	AlY 0 0 0 .0046 .0046 .0046 -.0001 -.0001 -.0001
	Si 3/8 0 .25 .0040 .0040 .0040 0 0 0
	O .03823 .04528 .65137 .0049 .0063 .0044 .0002 -.0005 .0004
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	Grossular
	Geiger C A, Armbruster T
	American Mineralogist 82 (1997) 740-747
	Mn3Al2Si3O12 spessartine and Ca3Al2Si3O12 grossular garnet: Structural dynamics
	and thermodynamic properties
	Sample: at T = 550 K
	_database_code_amcsd 0001925
	11.872 11.872 11.872 90 90 90 Ia-3d
	atom x y z U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
	CaX 0 .25 .125 .0104 .0104 .0062 .0020 0 0
	AlY 0 0 0 .0067 .0067 .0067 -.0001 -.0001 -.0001
	Si 3/8 0 .25 .0051 .0055 .0055 0 0 0
	O .03839 .04483 .65142 .0077 .0095 .0066 .0009 -.0009 .0002
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	Grossular
	Geiger C A, Armbruster T
	American Mineralogist 82 (1997) 740-747
	Mn3Al2Si3O12 spessartine and Ca3Al2Si3O12 grossular garnet: Structural dynamics
	and thermodynamic properties
	Sample: at T = 100 K
	_database_code_amcsd 0001926
	11.606 11.606 11.606 90 90 90 Ia-3d
	atom x y z U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
	CaX 0 .25 .125 .00345 .00345 .0019 .00058 0 0
	AlY 0 0 0 .0023 .0023 .0023 .0002 .0002 .0002
	Si 3/8 0 .25 .0017 .0020 .0020 0 0 0
	O .03493 .04816 .65246 .0031 .0038 .0023 .0005 -.0006 -.0002
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	Grossular
	Geiger C A, Armbruster T
	American Mineralogist 82 (1997) 740-747
	Mn3Al2Si3O12 spessartine and Ca3Al2Si3O12 grossular garnet: Structural dynamics
	and thermodynamic properties
	Sample: at T = 293 K
	_database_code_amcsd 0001927
	11.619 11.619 11.619 90 90 90 Ia-3d
	atom x y z U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
	CaX 0 .25 .125 .0076 .0076 .0033 .0026 0 0
	AlY 0 0 0 .0032 .0032 .0032 .0000 .0000 .0000
	Si 3/8 0 .25 .0023 .0029 .0029 0 0 0
	O .03491 .04791 .65250 .0044 .0055 .0036 .0010 -.0010 .0001
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	Grossular
	Geiger C A, Armbruster T
	American Mineralogist 82 (1997) 740-747
	Mn3Al2Si3O12 spessartine and Ca3Al2Si3O12 grossular garnet: Structural dynamics
	and thermodynamic properties
	Sample: at T = 500 K
	_database_code_amcsd 0001928
	11.641 11.641 11.641 90 90 90 Ia-3d
	atom x y z U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
	CaX 0 .25 .125 .0134 .0134 .0059 .0029 0 0
	AlY 0 0 0 .0053 .0053 .0053 -.0000 -.0000 -.0000
	Si 3/8 0 .25 .0041 .0048 .0048 0 0 0
	O .03508 .04744 .65237 .0072 .0094 .0055 .0008 -.0015 .0001
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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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	Bechererite
	Hoffmann C, Armbruster T, Giester G
	American Mineralogist 82 (1997) 1014-1018
	The acentric structure (P3) of bechererite, Zn7Cu(OH)13[SiO(OH)3SO4]
	Note U(1,2) for Zn2, Zn21, and O1 changed to match symmetry constraints.
	_database_code_amcsd 0001950
	8.319 8.319 7.377 90 90 120 P3
	atom x y z Biso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
	Zn1 .1326 .4136 .9997 .0113 .0125 .0293 .0076 -.0007 -.0014
	Zn11 .8628 .5734 .0007 .0096 .0117 .0293 .0054 -.0017 -.0014
	Zn2 0 0 .2469 .0181 .0181 .020 .00905 0 0
	Zn21 0 0 .7571 .0133 .0133 .020 .00665 0 0
	S 1/3 2/3 .5902 .016 .016 .018 .008 0 0
	Si 2/3 1/3 .3926 .012 .012 .017 .006 0 0
	H4 .877 .248 .212 2.37
	H41 .050 .748 .729 2.37
	H5 .347 .500 .245 2.37
	H51 .630 .587 .764 2.37
	O1 1/3 2/3 .790 .027 .027 .013 .0135 0 0
	O11 2/3 1/3 .163 .020 .020 .028 .010 0 0
	O2 .1710 .6756 .5230 .028 .039 .020 .024 -.005 -.004
	O21 .8536 .334 .478 .035 .065 .035 .026 -.002 -.012
	O4 .9435 .1867 .168 .013 .026 .023 .008 -.003 -.009
	O41 .0523 .8045 .839 .017 .015 .026 .011 .004 .006
	O5 .3752 .4826 .126 .012 .018 .021 .008 .002 -.004
	O51 .6288 .5284 .873 .014 .015 .019 .010 .000 .003
	O3 .051 .060 .501 1.5
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	Titanite
	Arlt T, Armbruster T, Ulmer P, Peters T
	American Mineralogist 83 (1998) 657-660
	MnSi2O5 with the titanite structure: A new high-pressure phase in
	the MnO-SiO2 binary
	_database_code_amcsd 0002012
	6.332 8.161 6.583 90 114.459 90 C2/c
	atom x y z U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
	Mn 0 .32050 .25 .0111 .0058 .0107 0 .0040 0
	Si(M) 0 0 0 .0062 .0054 .0058 .0003 .0028 -.0001
	Si(T) 0 .3234 .75 .0058 .0049 .0058 0 .0024 0
	O1 0 .0649 .25 .007 .007 .004 0 .001 0
	O2 -.1979 .5518 .0913 .0074 .0095 .0103 -.0013 .0035 -.0031
	O3 .0919 .2076 .6018 .010 .0053 .009 -.0010 .0057 -.0009
	Download AMC data (View Text File) Download CIF data (View Text File) Download diffraction data (View Text File) View JMOL 3-D Structure
	Kanoite
	Arlt T, Angel R J, Miletich R, Armbruster T, Peters T
	American Mineralogist 83 (1998) 1176-1181
	High-pressure P2_1/c-C2/c phase transitions in clinopyroxenes:
	Influence of cation size and electronic structure
	Sample at P = 0.0 GPa
	_database_code_amcsd 0002049
	9.7196 8.9172 5.2465 90 108.74 90 P2_1/c
	atom x y z occ Biso
	Mg1 .25065 .6537 .2279 .900 .58
	Mn1 .25065 .6537 .2279 .100 .58
	Mn2 .25487 .02031 .2269 .744 .82
	Mg2 .25487 .02031 .2269 .256 .82
	SiA .04220 .34061 .2806 .63
	SiB .54959 .83774 .2358 .64
	O1A .8671 .3378 .1725 .77
	O1B .3741 .8382 .1312 .82
	O2A .1188 .5006 .3237 .91
	O2B .6281 .9881 .3715 .96
	O3A .1042 .2677 .5875 .89
	O3B .6047 .7066 .4751 .88
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	Kanoite
	Arlt T, Angel R J, Miletich R, Armbruster T, Peters T
	American Mineralogist 83 (1998) 1176-1181
	High-pressure P2_1/c-C2/c phase transitions in clinopyroxenes:
	Influence of cation size and electronic structure
	Sample at P = 5.2 GPa
	_database_code_amcsd 0002050
	9.4199 8.7830 5.0201 90 103.050 90 C2/c
	atom x y z occ Biso
	Mg1 0 .9064 .25 .836 1.09
	Mn1 0 .9064 .25 .164 1.09
	Mn2 0 .2812 .25 .264 .85
	Mg2 0 .2812 .25 .736 .85
	Si .2945 .0910 .2187 .87
	O1 .1225 .0881 .1409 1.01
	O2 .3758 .2427 .3615 .97
	O3 .3488 .0514 .9339 1.15
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	Armenite
	Armbruster T
	American Mineralogist 84 (1999) 92-101
	Si,Al ordering in the double-ring silicate armenite, BaCa2Al6Si9O30.2H2O:
	A single-crystal X-ray and 29Si MAS NMR study
	_database_code_amcsd 0002054
	18.660 10.697 13.874 90 90 90 Pnc2
	atom x y z occ Biso
	Ba .25003 .75472 .06890 1.165
	Ca1 .4182 .2475 .0516 1.11
	Ca2 .0825 .2536 .0931 1.11
	SiTd1 .2956 .4581 .2070 .36
	AlTd2 .1302 -.0512 -.2970 .70
	SiTd3 .5830 .3321 .2066 .49
	SiTd4 .2081 .0460 .2103 .77
	AlTd5 .3722 .9560 .2081 .49
	SiTd6 .0857 .6609 -.2940 .54
	AlTd7 .5889 .3328 .4352 .62
	AlTd8 .0851 .6725 -.0662 .64
	SiTd9 .2890 .4547 .4313 .42
	SiTdA .1252 .5325 .4324 .61
	SiTdB .3721 .9602 .4370 .44
	SiTdC .2090 .4597 -.0622 .72
	AlTc1 .2511 .2530 .0719 .48
	AlTc2 0 0 .0659 .33
	SiTc3 0 .5 .0674 .34
	SiTc4 .5 0 .0747 .82
	AlTc5 .5 .5 .0746 .78
	O11 .3851 .9925 .3276 1.0
	O12 .2941 .4229 .3191 1.3
	O13 .1077 -.0104 -.1780 1.0
	O14 .4415 .6622 .3188 1.1
	O15 .2049 .0820 .3245 1.1
	O16 .9397 .1609 .3166 1.2
	O21 .2079 .4973 .4604 1.0
	O22 .1249 .7918 -.3221 1.3
	O23 .1152 .8234 -.0376 1.1
	O24 .3564 .5622 .1863 1.1
	O25 .3380 .9270 -.0399 1.0
	O26 .1464 .9455 .1867 1.1
	O27 .3807 .7995 .1792 .8
	O28 .2195 .5204 .1741 .8
	O29 .2907 .4994 -.0353 1.2
	O210 .2831 .9818 .1796 1.2
	O211 .3784 .6875 -.0349 1.0
	O212 .1604 .5806 -.0386 .77
	O31 .0700 .4677 .1324 .9
	O32 .0718 .4439 -.5030 .7
	O33 .1925 .1708 .1470 .7
	O34 -.0183 .1294 .1362 1.2
	O35 .1876 .3388 .0042 .8
	O36 -.0113 .3736 .0046 1.3
	O37 .4832 .8764 .0086 .4
	O38 .4871 .6373 .1404 .2
	O39 .3119 .3350 .1419 .8
	O310 .3069 .3352 .4989 .8
	O311 .4311 .0444 .1370 .9
	O312 .4258 .0405 .5061 .9
	Wat1 .4252 .2516 .3738 2.0
	Wat2 .0725 .2635 .2683 2.8
	OCC .255 .753 -.195 .11 1.58
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	Heulandite
	Wust T, Stolz J, Armbruster T
	American Mineralogist 84 (1999) 1126-1134
	Partially dealuminated heulandite produced by acidic REECl3 solution: A chemical
	and single-crystal X-ray study
	Sample: REE293
	Tetrahedral sites were refined as Si
	_database_code_amcsd 0002251
	17.649 17.980 7.412 90 116.22 90 C2/m
	atom x y z occ Biso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
	Si1 .17734 .32961 .0917 .0159 .0283 .0181 -.0002 .0086 -.0010
	Si2 .28418 .41088 .4894 .0268 .0215 .0260 -.0006 .0141 -.0007
	Si3 .29145 .19068 .2853 .0227 .0243 .0171 -.0017 .0107 -.0001
	Si4 .43161 .29831 .5786 .0175 .0300 .0178 .0002 .0076 -.0002
	Si5 0 .2771 0 .0159 .0344 .0179 0 .0067 0
	Al1 0 .4221 0 .120 1.7
	Al2 .488 0 .556 .13 3.6
	Al3 .205 .5 .199 .08 3.0
	NaB .468 .5 .771 .39 11.0
	O1 .2985 .5 .5263 .049 .022 .047 0 .021 0
	O2 .2644 .1219 .3841 .059 .039 .050 .000 .040 .009
	O3 .3131 .1556 .1120 .062 .049 .033 .000 .034 -.002
	O4 .2253 .3965 .2459 .047 .041 .028 -.009 .010 -.009
	O5 .5 .3208 .5 .052 .059 .062 0 .046 0
	O6 .0785 .3327 .0409 .018 .041 .056 .000 .016 .007
	O7 .3755 .2295 .4533 .048 .050 .047 -.018 .003 -.017
	O8 .0179 .2246 .1894 .048 .058 .026 -.006 .008 .011
	O9 .2150 .2501 .1882 .035 .037 .050 .013 .022 .012
	O10 .3765 .3711 .5591 .032 .040 .067 .011 .021 .002
	WatA1 .369 0 .348 .51 8.4
	WatA2 .390 0 .51 .28 15.79
	WatA3 .402 0 .235 .39 15.79
	WatA4 .398 0 .061 .17 6.5
	WatA5 .433 0 .788 .47 15.0
	WatA6 .560 0 .036 .47 13.9
	WatA8 .496 .091 .583 .37 11.9
	WatA9 .478 .072 .707 .27 11.3
	WatB1 .3930 .411 .097 .39 13.8
	WatBb .436 .430 .001 .47 15.79
	WatB2 .512 .5 .564 .55 11.1
	WatB3 .406 .5 .059 .14 3.7
	WatC2 .212 0 -.014 .64 9.5
	WatC3 .2582 0 .089 .52 3.0
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	Heulandite
	Wust T, Stolz J, Armbruster T
	American Mineralogist 84 (1999) 1126-1134
	Partially dealuminated heulandite produced by acidic REECl3 solution: A chemical
	and single-crystal X-ray study
	Sample: REE100
	Tetrahedral sites were refined as Si
	_database_code_amcsd 0002252
	17.611 17.933 7.398 90 116.29 90 C2/m
	atom x y z occ Biso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
	Si1 .17760 .33000 .0926 .0135 .0277 .0160 .0006 .0080 -.0008
	Si2 .28447 .41110 .4904 .0245 .0211 .0244 -.0011 .0134 -.0010
	Si3 .29189 .19069 .2854 .0196 .0229 .0147 -.0011 .0095 .0003
	Si4 .43213 .29855 .5794 .0158 .0294 .0167 .0005 .0075 .0003
	Si5 0 .27754 0 .0144 .0349 .0166 0 .0060 0
	Al1 0 .4225 0 .119 1.6
	Al2 .489 0 .550 .109 2.2
	Al3 .203 .5 .200 .074 2.2
	Nab .466 .5 .767 .38 10.1
	O1 .2988 .5 .5280 .050 .022 .044 0 .022 0
	O2 .2652 .1218 .3846 .057 .039 .048 .001 .040 .010
	O3 .1863 .3447 -.1126 .060 .049 .031 .005 .034 .001
	O4 .2267 .3971 .2460 .048 .041 .026 -.012 .010 -.009
	O5 .5 .3227 .5 .053 .064 .063 0 .049 0
	O6 .0789 .3336 .0451 .016 .041 .054 .001 .016 .009
	O7 .3760 .2298 .4535 .046 .053 .043 -.017 .001 -.016
	O8 .4839 .2752 .8118 .049 .058 .025 -.008 .008 .012
	O9 .2153 .2498 .1891 .029 .033 .045 .010 .020 .011
	O10 .3767 .3710 .5630 .031 .040 .069 .010 .021 .002
	WatA1 .373 0 .369 .56 8.1
	WatA2 .444 0 .62 .15 15.79
	WatA3 .400 0 .242 .43 15.79
	WatA4 .395 0 .067 .15 4.4
	WatA5 .440 0 .812 .49 12.7
	WatA6 .563 0 .025 .41 12.5
	WatA8 .496 .091 .591 .35 10.42
	WatA9 .476 .076 .716 .16 4.7
	WatB1 .395 .411 .105 .31 13.0
	WatBb .433 .430 .006 .46 15.79
	WatB2 .511 .5 .561 .55 10.1
	WatB3 .409 .5 .076 .12 2.3
	WatC2 .215 0 -.008 .65 8.0
	WatC3 .258 0 .085 .39 3.0
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	Heulandite
	Wust T, Stolz J, Armbruster T
	American Mineralogist 84 (1999) 1126-1134
	Partially dealuminated heulandite produced by acidic REECl3 solution: A chemical
	and single-crystal X-ray study
	Sample: DEHY323
	Tetrahedral sites were refined as Si
	_database_code_amcsd 0002253
	17.583 17.695 7.408 90 116.52 90 C2/m
	atom x y z occ Biso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
	Si1 .17822 .33236 .0912 .0147 .0357 .0186 .0009 .0078 -.0013
	Si2 .28602 .41093 .4940 .0273 .0260 .0268 .0003 .0133 .0000
	Si3 .29190 .19000 .2828 .0236 .0301 .0174 -.0006 .0109 .0009
	Si4 .43360 .29733 .5820 .0184 .0351 .0188 .0020 .0081 .0006
	Si5 0 .2813 0 .0162 .0420 .0178 0 .0057 0
	Al1 0 .4210 0 .12 2.1
	Al2 .489 0 .550 .13 3.7
	Al3 .235 .5 .178 .033 2.37
	NaB .462 .5 .724 .19 8.01
	O1 .3019 .5 .5391 .064 .030 .051 0 .022 0
	O2 .2645 .1217 .3843 .070 .057 .064 .007 .050 .021
	O3 .3144 .1508 .1146 .057 .060 .035 .014 .032 .005
	O4 .2304 .3977 .2497 .040 .052 .033 -.010 .010 -.008
	O5 .5 .3217 .5 .074 .087 .074 0 .065 0
	O6 .0799 .3374 .0499 .018 .042 .047 .001 .014 .001
	O7 .3757 .2298 .4517 .054 .062 .054 -.011 .000 -.021
	O8 .0141 .2284 .1878 .049 .066 .028 -.003 .008 .013
	O9 .2153 .2497 .1797 .033 .041 .043 .011 .022 .008
	O10 .3792 .3713 .5719 .035 .054 .066 .015 .015 -.001
	WatA1 .373 0 .380 .12 4.9
	WatA3 .391 0 .296 .12 4.1
	WatA4 .418 0 .100 .12 12.2
	WatA6 .076 .5 .047 .25 5.92
	WatA8 .505 .089 .620 .10 5.5
	WatA9 .473 .080 .710 .15 4.7
	WatB2 .525 .5 .612 .32 15.79
	WatB3 .410 .5 .079 .17 2.3
	WatC2 .224 0 .034 .30 4.2
	WatC3 .259 0 .083 .22 2.9
	Download AMC data (View Text File) Download CIF data (View Text File) Download diffraction data (View Text File) View JMOL 3-D Structure
	Heulandite
	Wust T, Stolz J, Armbruster T
	American Mineralogist 84 (1999) 1126-1134
	Partially dealuminated heulandite produced by acidic REECl3 solution: A chemical
	and single-crystal X-ray study
	Sample: DEHY378
	_database_code_amcsd 0002254
	17.608 17.656 7.414 90 116.42 90 C2/m
	atom x y z occ Biso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
	Si1 .17810 .33296 .0907 .0160 .0414 .0210 .0006 .0081 -.0021
	Si2 .28613 .41108 .4939 .0298 .0282 .0280 .0003 .0133 .0007
	Si3 .29161 .18976 .2820 .0271 .0358 .0204 .0001 .0129 .0017
	Si4 .06675 .20343 .4196 .0204 .0409 .0201 .0029 .0087 .0007
	Si5 0 .2810 0 .0176 .0460 .0180 0 .0055 0
	Al1 0 .421 0 .10 2.6
	Al2 .490 0 .555 .08 3.5
	Al3 .229 .5 .180 .026 2.37
	NaB .481 .5 .660 .13 14.0
	O1 .3022 .5 .5402 .071 .034 .048 0 .018 0
	O2 .2628 .1220 .3823 .077 .069 .071 .007 .054 .026
	O3 .3126 .1494 .1124 .057 .064 .034 .011 .029 .005
	O4 .2285 .3996 .2485 .038 .061 .037 -.010 .009 -.010
	O5 0 .1788 .5 .076 .097 .086 0 .068 0
	O6 .0795 .3370 .0462 .019 .048 .051 0 .014 0
	O7 .1238 .2721 .5499 .057 .067 .058 -.010 .003 -.024
	O8 .0160 .2280 .1892 .053 .069 .033 -.004 .006 .013
	O9 .2164 .2510 .1809 .038 .050 .047 .014 .026 .010
	O10 .1220 .1297 .4358 .039 .062 .065 .016 .013 -.005
	WatA1 .371 0 .37 .10 5.8
	WatA3 .392 0 .31 .03 0.1
	WatA4 .410 0 .12 .10 9.8
	WatA6 .073 .5 .049 .18 5.2
	WatA9 .479 .081 .696 .14 6.7
	WatB2 .5 .5 .5 .16 15.79
	WatB3 .411 .5 .083 .09 1.8
	WatC2 .232 0 .049 .18 1.2
	WatC3 .266 0 .10 .26 4.7
	WatC33 .231 .5 -.01 .08 3.95
	WatC4 .284 0 .23 .17 2.2
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	Clinotobermorite
	Merlino S, Bonaccorsi E, Armbruster T
	American Mineralogist 84 (1999) 1613-1621
	Tobermorites: Their real structure and order-disorder (OD) character
	_database_code_amcsd 0002328
	11.274 7.344 11.468 99.18 97.19 90.03 C1
	atom x y z Uiso
	Si1 .8931 .2046 .1839 .0014
	Si1A -.8941 -.2096 -.1841 .0014
	Si2 .9963 -.0362 .3553 .0056
	Si2A -.9950 .0383 -.3608 .0056
	Si3 .8949 -.3726 .1869 .0018
	Si3A -.8946 .3688 -.1859 .0018
	O1 .913 .124 .310 .013
	O1A -.916 -.128 -.309 .013
	O11 .919 -.229 .316 .010
	O11A -.912 .227 -.309 .010
	O2 .771 -.343 .115 .004
	O2A -.767 .348 -.108 .004
	O21 .765 .149 .106 .008
	O21A -.767 -.151 -.111 .008
	O3 .005 -.355 .111 .005
	O3A .003 .357 -.106 .005
	O31 .002 .155 .099 .004
	O31A .005 -.161 -.105 .004
	O4 .891 .431 .237 .009
	O4A -.895 -.432 -.238 .009
	O5 .009 -.002 .497 .014
	O6 .127 -.041 .311 .014
	O6A -.124 .053 -.319 .014
	Wat6 -.335 -.051 -.683 .092
	Wat6A .342 .043 .699 .092
	Ca1 .3640 .1072 .9228 .0023
	Ca1A -.3634 -.1042 -.9134 .0023
	Ca3 .8679 .0998 .8981 .0024
	Ca3A -.8711 -.1001 -.9069 .0024
	Ca2 .3113 -.0177 .4289 .025
	Wat5 .514 .009 .511 .023
	Wat7 .260 -.238 .537 .054
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	Tobermorite
	Merlino S, Bonaccorsi E, Armbruster T
	American Mineralogist 84 (1999) 1613-1621
	Tobermorites: Their real structure and order-disorder (OD) character
	Sample: 9 Angstrom
	_database_code_amcsd 0002329
	11.156 7.303 9.566 101.08 92.83 89.98 C-1
	atom x y z Uiso
	Si1 .3859 .2158 .2234 .013
	Si2 .3181 -.0193 .4343 .025
	Si3 .3883 .6416 .2173 .015
	O1 .390 .150 .377 .030
	O11 .390 -.209 .371 .024
	O2 .499 .663 .121 .024
	O21 .502 .152 .136 .018
	O3 .268 .649 .118 .013
	O31 .267 .163 .133 .018
	O4 .403 .441 .277 .022
	O6 .179 -.040 .384 .041
	OH6 .152 .488 .390 .050
	Ca1 .3713 .0981 -.1040 .017
	Ca2 .499 .460 .502 .035
	Ca3 .3647 .5966 -.1175 .017
	Download AMC data (View Text File) Download CIF data (View Text File) Download diffraction data (View Text File) View JMOL 3-D Structure
	Tobermorite
	Merlino S, Bonaccorsi E, Armbruster T
	American Mineralogist 84 (1999) 1613-1621
	Tobermorites: Their real structure and order-disorder (OD) character
	Sample: 11 Angstrom
	_database_code_amcsd 0002330
	6.735 7.385 22.487 90 90 123.25 Bm
	atom x y z Uiso
	Si1 .7581 .3862 .15738 .0054
	Si2 .9087 .7531 .07116 .0086
	Si3 .7592 .9697 .15773 .0056
	O1 .771 .5059 .0942 .014
	O2 .759 .178 .1327 .0127
	O3 .985 .5369 .1982 .0090
	O4 .519 .3063 .1942 .012
	O5 .894 .746 0 .017
	OH6 .188 .893 .0940 .018
	Wat6 .270 .434 .0939 .045
	O7 .770 .860 .0951 .015
	O8 .523 .8110 .1951 .011
	O9 .987 .0459 .1985 .010
	Ca1 .2651 .4328 .20557 .0085
	Ca3 .7499 .9228 .29348 .0074
	Wat1 .427 .219 0 .14
	Wat2 .879 .237 0 .061
	Wat3 .422 .800 0 .13
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	Kinoshitalite
	Gnos E, Armbruster T
	American Mineralogist 85 (2000) 242-250
	Kinoshitalite, Ba(Mg)3(Al2Si2)O10(OH,F)2, a brittle mica from a manganese
	deposit in Oman: Paragenesis and crystal chemistry
	_database_code_amcsd 0002348
	5.316 9.230 10.197 90 100.06 90 C2/m
	atom x y z occ Biso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
	Ba .5 .5 .5 .94 1.521 .0210 .0190 .0179 0 .00359 0
	K .5 .5 .5 .06 1.521 .0210 .0190 .0179 0 .00359 0
	Mg1 0 .5 0 .92 .84 .0113 .0091 .0118 .0026 0 0
	Mn1 0 .5 0 .08 .84 .0113 .0091 .0118 .0026 0 0
	Mg2 0 .16937 0 .912 .88 .0117 .0097 .0120 0 .0021 0
	Mn2 0 .16937 0 .088 .88 .0117 .0097 .0120 0 .0021 0
	SiT .0750 .33339 -.27599 .5 .903 .0125 .0103 .0117 -.0002 .0026 .0002
	AlT .0750 .33339 -.27599 .5 .903 .0125 .0103 .0117 -.0002 .0026 .0002
	H4 .09 0 -.192 2.2
	O1 .0081 .5 .3395 1.49 .0243 .0148 .0156 0 -.0017 0
	O2 .1656 .2193 .3393 1.49 .0197 .0216 .0161 .0050 .0056 .0040
	O3 .1302 .3337 -.1106 1.16 .0147 .0123 .0172 -.0006 .0036 .0003
	O4 .1315 0 -.1025 1.14 .0143 .0149 .0142 0 .0023 0
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	Vesuvianite
	Armbruster T, Gnos E
	American Mineralogist 85 (2000) 563-569
	P4/n and P4nc long-ranged ordering in low-temperature vesuvianites
	Sample: from N'chwaning II mine, RSA
	_database_code_amcsd 0002419
	15.487 15.487 11.764 90 90 90 P4nc
	atom x y z occ Biso
	Si1 .5 0 .0002 .66
	Si2a .56994 .20863 -.1293 .53
	Si2b -.70928 .06815 .1292 .53
	Si3a .40063 .33032 -.6340 .55
	Si3b .33580 .40100 .1360 .55
	Al1 .2502 .2482 .5008 .61
	Al2a .36212 .12802 -.6263 .57
	Al2b -.36191 .13014 .1269 .57
	Ca1 .5 0 .2507 .88 .80
	Na1 .5 0 .2507 .12 .80
	Ca2a .43951 .20435 .12082 .740
	Ca2b -.43939 .20737 -.62028 .740
	Ca3a -.56939 .35056 -.1111 1.137
	Ca3b .85241 .06941 .1081 1.137
	O1a .5320 .0779 .0860 .67
	O1b -.5320 .0777 -.5853 .67
	O2a .5927 .1325 -.2215 .73
	O2b -.6336 .0891 .2233 .73
	O3a .4720 .2003 -.0772 .67
	O3b -.4705 .2006 -.4229 .67
	O4a .6884 .1439 -.5280 .64
	O4b -.6866 .1422 .0299 .64
	O5a -.4208 .2368 .1776 .75
	O5b .4187 .2322 -.6783 .75
	O6a .5222 .3727 .0573 1.04
	O6b -.5209 .3647 -.5596 1.04
	O7a .1938 .0770 .1782 1.10
	O7b -.6939 -.5776 -.1785 1.10
	O8a .6603 .3110 -.5663 .68
	O8b -.6578 .3099 .0664 .68
	O9 .3953 .3939 .2524 .80
	O10b 0 0 .1336 1.20
	H10b 0 0 .220 2.37
	O10a 0 0 -.6373 1.20
	O11a .2553 .1866 -.6346 .64
	H11a .211 .191 -.706 2.37
	O11b -.2555 .1887 .1376 .64
	H11b -.259 .220 .201 2.37
	MnY'3a .5 .5 .0605 .852 .60
	CaX'4a .5 .5 .3522 .852 .97
	MgY'3b 0 0 -.048 .148 .39
	CaX'4b .5 .5 .148 .148 .98
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	Vesuvianite
	Armbruster T, Gnos E
	American Mineralogist 85 (2000) 563-569
	P4/n and P4nc long-ranged ordering in low-temperature vesuvianites
	Sample: from Asbestos Quebec, Canada
	_database_code_amcsd 0002420
	15.531 15.531 11.817 90 90 90 *P4/n
	.25 -.25 0
	atom x y z occ Biso
	Si1a -.25 .25 0 .53
	Si1b -.25 .25 .5 .67
	Si2a -.0404 .3187 .1300 .55
	Si2b -.0417 .1801 .3727 .48
	Si3a .08662 .3490 -.1339 .56
	Si3b .0804 .15049 .6367 .53
	Al1a 0 0 0 .55
	Al1b -.5 0 .5 .48
	Al2a -.1135 .1201 .1254 .5 .62
	Mg2a -.1135 .1201 .1254 .5 .62
	Al2b -.3887 .1225 .3733 .51
	Ca1 -.25 .25 .2501 .88 .63
	Ca2a -.04524 .18824 -.11935 .64
	Ca2b .19023 -.04298 .62120 .65
	Ca3a .09914 .17886 .12047 1.02
	Ca3b -.39629 -.18512 -.39542 .98
	O1a -.2213 .1723 .0863 .61
	O1b -.2816 .1724 .4144 .70
	O2a -.1173 .3386 .2235 .62
	O2b -.1175 .1581 .2813 .79
	O3a -.0478 .2216 .0762 .66
	O3b -.0489 .2775 .4246 .68
	O4a -.0618 .3936 .0324 .66
	O4b -.0624 .1062 .4723 .66
	O5a -.0107 .3274 -.1768 .91
	O5b -.0178 .1682 .6801 .73
	O6a .1249 .2720 -.0570 1.02
	O6b .1146 .2284 .5621 .96
	O7a .0559 .3255 .1824 .91
	O7b .0556 .1708 .3266 .82
	O8a .0924 .4389 -.0647 .67
	O8b .0899 .0609 .5687 .76
	O9 .1484 .3585 -.2495 .77
	O10a .25 .25 .1265 .92
	O10b -.25 -.25 -.3579 1.3
	O11a -.0046 .0603 .1361 .84
	H11a -.018 .027 .203 2.37
	O11b -.4954 .0627 .3659 .81
	H11b -.528 .054 .312 2.37
	CaX'4a .25 .25 .6507 .73
	FeY'3a .25 .25 -.0329 .69
	CaX'4b .25 .25 -.149 .79
	FeX'3b .25 .25 .5388 .79
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	Vesuvianite
	Armbruster T, Gnos E
	American Mineralogist 85 (2000) 570-577
	Tetrahedral vacancies and cation ordering in low-temperature Mn-bearing
	vesuvianites: Indication of a hydrogarnet-like substitution
	Sample: NC14-2
	_database_code_amcsd 0002421
	15.571 15.571 11.789 90 90 90 *P4/n
	.25 -.25 0
	atom x y z occ Biso
	Si1a -.25 .25 0 .91 .55
	Si1b -.25 .25 .5 .83 .55
	Si2a -.0407 .3184 .1305 .908 .55
	Si2b -.0418 .1804 .3720 .992 .55
	Si3a .0875 .3483 -.1352 .55
	Si3b .0805 .1507 .6350 .55
	Al1a 0 0 0 .78 .51
	Mn1a 0 0 0 .22 .51
	Al1b -.5 0 .5 .92 .45
	Mn1b -.5 0 .5 .08 .45
	Al2a -.1111 .1177 .1249 .65 .54
	Mn2a -.1111 .1177 .1249 .35 .54
	Al2b -.3889 .1204 .3739 .87 .53
	Mn2b -.3889 .1204 .3739 .13 .53
	Ca1 -.25 .25 .2513 .68
	Ca2a -.0446 .1882 -.1202 .74
	Ca2b .1892 -.0419 .6219 .69
	Ca3a .0975 .1778 .1176 1.33
	Ca3b -.3984 -.1809 -.3906 1.13
	O1a -.2199 .1721 .0873 .63
	O1b -.2825 .1712 .4140 .96
	O2a -.1179 .3378 .2243 .65
	O2b -.1178 .1571 .2808 .90
	O3a -.0489 .2210 .0756 .90
	O3b -.0499 .2772 .4252 .58
	O4a -.0624 .3925 .0314 .89
	O4b -.0641 .1061 .4714 .84
	O5a -.0102 .3268 -.1760 .90
	O5b -.0167 .1685 .6800 1.04
	O6a .1231 .2712 -.0574 1.2
	O6b .1159 .2293 .5602 1.15
	O7a .0556 .3256 .1821 1.12
	O7b .0552 .1734 .3258 1.1
	O8a .0929 .4378 -.0655 .65
	O8b .0904 .0608 .5674 .85
	O9 .1489 .3582 -.2504 .82
	O10a .25 .25 .1332 1.9
	O10b -.25 -.25 -.3558 1.9
	O11a -.0059 .0607 .1367 .72
	O11b -.4943 .0634 .3635 .80
	CaX'4b .25 .25 -.1469 .253 .7
	MnY'3a .25 .25 .5470 .253 2.2
	CaX'4a .25 .25 .6470 .747 1.01
	MnY'3a .25 .25 -.0441 .747 1.17
	O12a .143 .292 .214 .06 .79
	O12b .161 .227 .293 .04 .79
	BT2 -.253 -.222 -.228 .12 .79
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	Cordierite
	Geiger C A, Armbruster T, Khomenko V, Quartieri S
	American Mineralogist 85 (2000) 1255-1264
	Cordierite I: The coordination of Fe2+
	Sample: DA-1
	_database_code_amcsd 0002493
	17.072 9.727 9.351 90 90 90 Cccm
	atom x y z occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
	Si21 .30746 .07779 0 .0050 .0039 .0056 -.00013 0 0
	Si16 0 0 .25 .0051 .0059 .0051 0 0 0
	Si23 .36489 .23727 .5 .0047 .0044 .0056 -.00059 0 0
	Al26 .05090 .19210 0 .0045 .0052 .0059 -.00040 0 0
	Al11 .25 .25 .25021 .0072 .0052 .0061 -.00169 0 0
	MgM .16264 0 .25 .930 .0056 .0059 .0081 0 0 .0000
	FeM .16264 0 .25 .070 .0056 .0059 .0081 0 0 .0000
	NaCH0 .5 0 .5 .09 .04118 .02585 .06546 .00249 0 0
	OCH1 .5 0 .25 .32 .09435 .09373 .04963 0 0 0
	OCH2 .440 0 .25 .13 .04386 .13710 .03721 0 0 -.01927
	O16 .06225 .08387 .15115 .0068 .0091 .0082 -.0010 -.0001 .0031
	O11 .25272 .10278 .14116 .0104 .0067 .0075 -.0005 .0036 -.0007
	O13 .32679 .31010 .64158 .0090 .0088 .0082 -.0013 .0020 -.0029
	O21 .37770 .1845 0 .0097 .0100 .0171 -.0063 0 0
	O26 .45699 .2475 .5 .0050 .0158 .0166 -.0025 0 0
	O23 .33548 -.0793 0 .0133 .0048 .0173 .0029 0 0
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	Cordierite
	Geiger C A, Armbruster T, Khomenko V, Quartieri S
	American Mineralogist 85 (2000) 1255-1264
	Cordierite I: The coordination of Fe2+
	Sample: 42/IA
	_database_code_amcsd 0002494
	17.069 9.725 9.347 90 90 90 Cccm
	atom x y z occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
	Si21 .30750 .07774 0 .00472 .00409 .0052 -.00028 0 0
	Si16 0 0 .25 .0047 .0063 .0047 0 0 0
	Si23 .36487 .23734 .5 .00417 .0050 .0054 -.00073 0 0
	Al26 .05089 .19218 0 .0042 .0055 .0053 -.00066 0 0
	Al11 .25 .25 .25025 .0069 .0053 .0057 -.00143 0 0
	MgM .16262 0 .25 .918 .0055 .0061 .0079 0 0 .00004
	FeM .16262 0 .25 .082 .0055 .0061 .0079 0 0 .00004
	NaCH0 .5 0 .5 .07 .02378 .02869 .04720 .00059 0 0
	OCH1 .5 0 .25 .31
	OCH2 .446 0 .25 .14
	O16 .06224 .08396 .15096 .0067 .0098 .0074 -.0013 .0001 .0036
	O11 .25279 .10285 .14133 .0103 .0072 .0072 -.0007 .0033 -.0009
	O13 .32678 .31029 .64167 .0084 .0093 .0076 -.0014 .0017 -.0023
	O21 .37769 .1844 0 .0097 .0102 .0153 -.0056 0 0
	O26 .45701 .2475 .5 .0050 .0159 .0158 -.0020 0 0
	O23 .33551 -.07960 0 .0132 .0049 .0161 .0029 0 0
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	Cordierite
	Geiger C A, Armbruster T, Khomenko V, Quartieri S
	American Mineralogist 85 (2000) 1255-1264
	Cordierite I: The coordination of Fe2+
	Sample: C005
	_database_code_amcsd 0002495
	17.101 9.736 9.331 90 90 90 Cccm
	atom x y z occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
	Si21 .30792 .07805 0 .00535 .00402 .00546 -.00028 0 0
	Si16 0 0 .25 .0052 .0064 .0052 0 0 2
	Si23 .36486 .23691 .5 .0047 .0049 .0052 -.00059 0 0
	Al26 .05055 .19245 0 .0047 .00545 .0054 -.00035 0 0
	Al11 .25 .25 .25005 .00743 .00561 .0055 -.00119 0 0
	MgM .16248 0 .25 .0058 .0060 .0084 0 0 -.0000
	CH0 .5 0 .5
	CH1 .5 0 .25
	CH2 .45272 0 .25
	O16 .06208 .08413 .15114 .0073 .0096 .0079 -.0011 -.0002 .0
	O11 .25328 .10318 .14144 .0108 .0072 .0072 -.0007 .0036 -.0
	O13 .32664 .30963 .64171 .0088 .0088 .0074 -.0016 .0020 -.0
	O21 .37794 .18492 0 .0097 .0099 .0164 -.0055 0 0
	O26 .45664 .24873 .5 .0045 .0150 .0161 -.0022 0 0
	O23 .33579 -.07929 0 .0132 .0052 .0171 .0031 0 0
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	Cabalzarite
	Brugger J, Meisser N, Schenk K, Berlepsch P, Bonin M, Armbruster T, Nyfeler D, Schmidt S
	American Mineralogist 85 (2000) 1307-1314
	Description and crystal structure of cabalzarite Ca(Mg,Al,Fe)2(AsO4)2(H2O,OH)2,
	a new mineral of the tsumcorite group
	Locality: Falotta, Graubunden, Switzerland
	Sample: CABA11.5, Lausanne
	_database_code_amcsd 0002514
	8.925 6.143 7.352 90 115.25 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)
	CaM1 0 0 0 .0090 .0106 .0088 .0100 0 .0067 0
	MgM2 .25 .25 .5 .392 .0040 .0033 .0041 .0038 .0006 .0007 -.0005
	AlM2 .25 .25 .5 .408 .0040 .0033 .0041 .0038 .0006 .0007 -.0005
	FeM2 .25 .25 .5 .177 .0040 .0033 .0041 .0038 .0006 .0007 -.0005
	MnM2 .25 .25 .5 .023 .0040 .0033 .0041 .0038 .0006 .0007 -.0005
	As .91597 .5 .20844 .00491 .0036 .0067 .0049 0 .00225 0
	Ow1 .3401 .5 .4089 .0102 .0067 .0182 .0060 0 .0031 0
	O2 .3168 0 .3648 .0098 .0078 .0133 .0113 0 .0071 0
	O3 .0371 .2771 .2519 .0084 .0078 .0075 .0103 .0011 .0039 .0004
	O4 .2402 .5 .0187 .0140 .0086 .024 .0065 0 .0001 0
	H11 .4278 .5 .4785 .5 .015
	H14 .3321 .5 .3058 .052
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	Cabalzarite
	Brugger J, Meisser N, Schenk K, Berlepsch P, Bonin M, Armbruster T, Nyfeler D, Schmidt S
	American Mineralogist 85 (2000) 1307-1314
	Description and crystal structure of cabalzarite Ca(Mg,Al,Fe)2(AsO4)2(H2O,OH)2,
	a new mineral of the tsumcorite group
	Locality: Falotta, Graubunden, Switzerland
	Sample: CABA20, Bern
	_database_code_amcsd 0002515
	8.9284 6.1314 7.3439 90 115.494 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)
	CaM1 0 0 0 .0154 .0183 .0143 .0160 0 .0096 0
	MgM2 .25 .25 .5 .410 .0100 .0100 .0106 .0116 .0004 .0039 .0000
	AlM2 .25 .25 .5 .420 .0100 .0100 .0106 .0116 .0004 .0039 .0000
	FeM2 .25 .25 .5 .040 .0100 .0100 .0106 .0116 .0004 .0039 .0000
	MnM2 .25 .25 .5 .130 .0100 .0100 .0106 .0116 .0004 .0039 .0000
	As .91648 .5 .20931 .0092 .0081 .0109 .0086 0 .0038 0
	O1 .3396 .5 .4103 .0166 .011 .025 .013 0 .0051 0
	O2 .3169 0 .3636 .0174 .017 .022 .017 0 .011 0
	O3 .0376 .2764 .2528 .0015 .015 .013 .017 .001 .0068 -.0004
	O4 .2385 .5 .0186 .0213 .018 .029 .013 0 .002 0
	H11 .450 .5 .43 .5 .07
	H14 .294 .5 .270 .03
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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 = 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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