Romerite
	Fanfani L, Nunzi A, Zanazzi P F
	American Mineralogist 55 (1970) 78-89
	The crystal structure of roemerite
	_database_code_amcsd 0000195
	6.463 15.309 6.341 90.53 101.08 85.73 P-1
	atom x y z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3)
	Fe1 0 0 0 .01149 .00228 .01122 .00039 .00195 -.00044
	Fe2 .33850 .32040 .59415 .00569 .00159 .00739 -.00029 .00109 -.00032
	S1 .59285 .16794 .36415 .00801 .00195 .00938 .00002 .00156 -.00049
	S2 .75980 .38682 .90730 .00610 .00175 .00894 -.00013 .00117 -.00034
	O1 .43090 .20817 .48397 .01449 .00258 .01816 .00020 .00669 -.00159
	O2 .58301 .21947 .16464 .01747 .00433 .01460 .00125 .00317 .00305
	O3 .80677 .16991 .49380 .00897 .00316 .01684 -.00031 -.00026 .00187
	O4 .53956 .07819 .32383 .01480 .00303 .03153 -.00123 .00593 -.00421
	O5 .62142 .33029 .75584 .01099 .00353 .01896 -.00055 -.00141 -.00182
	O6 .64356 .42242 .06814 .01530 .00260 .01795 .00006 .00741 -.00103
	O7 .82510 .45660 .78307 .01440 .00272 .02191 .00017 .00738 .00206
	O8 .94487 .33021 .00778 .00972 .00329 .01240 .00084 .00177 .00094
	OW1 .25089 .04938 -.12957 .02611 .00352 .03803 -.00260 .01871 -.00484
	OW2 .11209 .04923 .31091 .01533 .00507 .02070 -.00038 .00127 -.00401
	OW3 .17529 -.11732 .09135 .04033 .00439 .01428 .00749 .00947 .00179
	OW4 .25760 .25577 .84407 .01071 .00335 .01089 -.00005 .00220 .00055
	OW5 .03495 .30719 .44316 .00954 .00318 .01019 -.00122 .00009 -.00020
	OW6 .21791 .43565 .69570 .01343 .00230 .02071 -.00061 .00652 .00247
	OW7 .37811 .38822 .33431 .01445 .00248 .01668 .00055 .00850 .00157
	H1 .337 .018 -.175
	H2 .276 .117 -.134
	H3 .233 .063 .350
	H4 .065 .095 .358
	H5 .170 -.141 .205
	H6 .225 -.147 .014
	H7 .343 .231 .935
	H8 .160 .277 .908
	H9 -.040 .259 .440
	H10 .011 .302 .311
	H11 .300 .477 .789
	H12 .055 .431 .709
	H13 .337 .440 .315
	H14 .460 .389 .237
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	Butlerite
	Fanfani L, Nunzi A, Zanazzi P F
	American Mineralogist 56 (1971) 751-757
	The crystal structure of butlerite
	_database_code_amcsd 0000232
	6.50 7.37 5.84 90 108.38 90 P2_1/m
	atom x y z Biso
	Fe 0 0 0 .95
	S .3809 .25 .3530 1.12
	O1 .2476 .0885 .2697 1.63
	O2 .4559 .25 .6098 1.71
	O3 .5587 .25 .2630 3.53
	OH4 .1023 .75 .0886 1.51
	OH5 .1844 .0133 .7647 2.95
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	Ferricopiapite
	Fanfani L, Nunzi A, Zanazzi P F, Zanzari A R
	American Mineralogist 58 (1973) 314-322
	The copiapite problem: The crystal structure of a ferrian copiapite
	_database_code_amcsd 0000315
	7.390 18.213 7.290 93.67 102.05 99.27 P-1
	atom x y z occ B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3)
	Fe1 0 0 0 .69 .0158 .0032 .0166 .0012 .0038 .0006
	Fe2 .7848 .3135 .5524 .0090 .0025 .0102 .0007 .0008 .0005
	Fe3 .5990 .6718 .8058 .0091 .0026 .0097 .0009 .0011 .0004
	S1 .8325 .7398 .2195 .0072 .0024 .0068 .0009 .0009 .0006
	S2 .8170 .4175 .2188 .0076 .0020 .0086 .0006 .0021 .0009
	S3 .6402 .1927 .1953 .0090 .0019 .0079 .0011 .0007 .0003
	O1 .7367 .6750 .0714 .0141 .0021 .0099 .0006 -.0019 .0004
	O2 .6930 .7698 .2963 .0095 .0035 .0155 .0013 .0044 .0004
	O3 .0483 .2921 .6322 .0079 .0037 .0142 .0015 -.0006 .0014
	O4 .0527 .2022 .8547 .0149 .0029 .0154 .0003 .0014 .0012
	O5 .6201 .3910 .1085 .0095 .0033 .0052 .0000 .0021 .0001
	O6 .8296 .4886 .3208 .0102 .0018 .0150 .0015 .0013 .0016
	O7 .8774 .3626 .3474 .0085 .0026 .0084 .0014 .0011 .0014
	O8 .9350 .4228 .0842 .0083 .0033 .0095 .0013 .0030 .0009
	O9 .5655 .1159 .1687 .0261 .0027 .0094 .0023 -.0001 -.0002
	O10 .5099 .7637 .8635 .0086 .0029 .0100 .0012 -.0001 .0001
	O11 .7921 .2131 .0980 .0094 .0040 .0093 .0009 .0039 .0011
	O12 .7185 .2128 .4053 .0119 .0020 .0109 .0017 .0009 .0011
	OH13 .4626 .6604 .5454 .0083 .0030 .0118 .0017 .0003 .0016
	Wat14 .6859 .2699 .7673 .0112 .0028 .0091 -.0003 .0016 .0005
	Wat15 .8686 .4142 .7138 .0139 .0031 .0150 .0022 .0030 .0012
	Wat16 .2076 .9474 .0665 .0373 .0066 .0389 .0023 -.0009 -.0026
	Wat17 .6933 .5740 .7598 .0114 .0025 .0136 .0018 .0010 .0009
	Wat18 .0158 .9866 .7338 .0500 .0071 .0369 .0009 .0116 .0003
	Wat19 .8301 .7282 .7309 .0127 .0027 .0115 .0003 .0045 -.0006
	Wat20 .1713 .0926 .0473 .0302 .0053 .0507 .0012 -.0022 .0015
	Wat21 .7660 .9196 .4381 .0315 .0049 .0321 .0013 .0051 -.0016
	Wat22 .5280 .5608 .2767 .0139 .0028 .0144 .0022 .0072 .0000
	Wat23 .6356 .0743 .5949 .0524 .0061 .0430 .0040 .0086 .0043
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	Montgomeryite
	Fanfani L, Nunzi A, Zanazzi P F, Zanzari A R
	American Mineralogist 61 (1976) 12-14
	Additional data on the crystal structure of montgomeryite
	_database_code_amcsd 0000486
	10.004 24.083 6.235 90 91.60 90 C2/c
	atom x y z occ Biso
	Ca1 0 .06132 .25 .97
	Ca2 0 .33082 .25 .97
	Al1 .25 .25 0 .48
	Al2 0 .17177 -.25 .46
	P1 .5 .29949 -.25 .46
	P2 .25851 .11538 -.04081 .59
	Mg 0 .52867 -.25 .5 1.16
	O1 .61740 .26034 .70925 .88
	O2 .47001 .33638 .55580 1.26
	O3 .30933 .17528 .01354 .84
	O4 .37484 .08760 -.15171 .98
	O5 .13698 .11774 -.20051 .97
	O6 .21850 .08628 .16276 1.55
	OH .37062 .27169 .21882 .60
	Wat1 .16222 .32941 .53004 1.99
	Wat2 .11263 .02580 .58142 1.26
	Wat3a .11621 .46807 .61315 .5 2.70
	Wat3b .12130 .51881 .02617 .5 2.54
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	Arrojadite-(KFe)
	Moore P B, Araki T, Merlino S, Mellini M, Zanazzi P F
	American Mineralogist 66 (1981) 1034-1049
	The arrojadite-dickinsonite series, KNa4Ca(Fe,Mn)14Al(OH)2(PO4)12:
	Crystal structure and crystal chemistry
	sample NM
	Locality: Nancy mine, North Groton, New Hampshire, USA
	_database_code_amcsd 0000846
	24.692 10.031 16.453 90 105.78 90 A2/a
	atom x y z occ
	Al1 0 .5 0
	Fe1 .47321 .89531 .22048
	Fe2 .26656 .00954 .21173
	Fe3 .14023 .01559 .10524
	Fe4 .40367 .25041 .02298
	Fe5 .39990 .74383 .03394
	Fe6 .35132 .70124 .20352
	Fe7 .34199 .29518 .21822
	Ca .48587 .22363 .23404 .5
	Na1 .11986 .51637 .13523
	Na2 0 0 0 .5
	Na3 .25 .1248 0 .5
	Na4 .4560 .9448 .2037 .5
	K .25 .5090 0
	P1 .36662 .01006 .11457 .5
	P2 .33440 .99720 .08030 .5
	P3 .42435 .46788 .13165
	P4 .03946 .25200 .12680
	P5 .04849 .76821 .10200
	P6 .21262 .72485 .12932
	P7 .20536 .30030 .14028
	O1 .3677 .0625 .0258
	O2 .3633 -.1412 .1122
	O3 .3179 .0734 .1382 .5
	O4 .4220 .0469 .1821 .5
	O5 .2718 .9540 .0224 .5
	O6 .3231 .0860 .1479 .5
	O7 .4456 .4443 .0519
	O8 .3909 .5970 .1207
	O9 .3872 .3430 .1317
	O10 .4725 .4678 .2131
	O11 .0752 .1662 .0843
	O12 .0367 .3958 .0950
	O13 -.0199 .1897 .1101
	O14 .0644 .2542 .2238
	O15 .0489 .6431 .0458
	O16 .0803 .8734 .0636
	O17 -.0114 .8142 .0967
	O18 .0793 .7371 .1939
	O19 .1712 .6753 .0486
	O20 .2709 .6765 .1296
	O21 .2105 .8783 .1348
	O22 .1952 .6648 .2057
	O23 .1646 .3456 .0562
	O24 .2644 .3551 .1456
	O25 .2055 .1470 .1443
	O26 .1847 .3561 .2151
	F .1395 .0035 .2301
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	Arrojadite-(KFe)
	Moore P B, Araki T, Merlino S, Mellini M, Zanazzi P F
	American Mineralogist 66 (1981) 1034-1049
	The arrojadite-dickinsonite series, KNa4Ca(Fe,Mn)14Al(OH)2(PO4)12:
	Crystal structure and crystal chemistry
	sample NP
	Locality: Nickel Plate mine, Keystone, South Dakota, USA
	_database_code_amcsd 0000847
	24.730 10.057 16.526 90 105.78 90 A2/a
	atom x y z occ
	Al1 0 .5 0
	Fe1 .4738 .8957 .2202
	Fe2 .2674 .0078 .2123
	Fe3 .1394 .0142 .1066
	Fe4 .4036 .2496 .0222
	Fe5 .4004 .7434 .0334
	Fe6 .3517 .6992 .2044
	Fe7 .3432 .2945 .2193
	Ca1 .4848 .2223 .2322 .5
	Na1 .1202 .5150 .1289
	Na2 0 0 0 .5
	Na3 .25 .1460 0 .5
	Na4 .4567 .9417 .2077 .5
	K .25 .5043 0
	P1 .3662 .0085 .1130 .5
	P2 .3354 .9948 .0799 .5
	P3 .4246 .4670 .1303
	P4 .0385 .2518 .1259
	P5 .0474 .7673 .1023
	P6 .2115 .7241 .1304
	P7 .2045 .2972 .1425
	O1 .3675 .0614 .0250
	O2 .3635 -.1416 .1120
	O3 .3220 .0770 .1426 .5
	O4 .4222 .0462 .1807 .5
	O5 .2720 .9678 .0234 .5
	O6 .4222 .0462 .1807 .5
	O7 .4450 .4448 .0501
	O8 .3924 .5879 .1213
	O9 .3871 .3445 .1301
	O10 .4733 .4637 .2103
	O11 .0751 .1664 .0842
	O12 .0360 .3951 .0941
	O13 -.0206 .1891 .1078
	O14 .0623 .2533 .2224
	O15 .0482 .6428 .0467
	O16 .0794 .8719 .0652
	O17 -.0126 -.8139 .0961
	O18 .0770 .7357 .1939
	O19 .1703 .6785 .0484
	O20 .2703 .6781 .1315
	O21 .2088 .8773 .1395
	O22 .1938 .6604 .2044
	O23 .1653 .3402 .0583
	O24 .2632 .3509 .1516
	O25 .2052 .1447 .1489
	O26 .1824 .3541 .2156
	F .1383 .0013 .2315
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	Dickinsonite-(KMnNa)
	Moore P B, Araki T, Merlino S, Mellini M, Zanazzi P F
	American Mineralogist 66 (1981) 1034-1049
	The arrojadite-dickinsonite series, KNa4Ca(Fe,Mn)14Al(OH)2(PO4)12:
	crystal structure and crystal chemistry
	sample BR
	Locality: Branchville, Connecticut, USA
	_database_code_amcsd 0000848
	24.940 10.131 16.722 90 105.60 90 A2/a
	atom x y z occ
	Al 0 .5 0
	Fe1 .47856 .88682 .22519
	Fe2 .26879 .00654 .21154
	Fe3 .13944 .01293 .10620
	Fe4 .40442 .24825 .02195
	Fe5 .40102 .74524 .03375
	Fe6 .35182 .69839 .20674
	Fe7 .34356 .29531 .22190
	Ca .48542 .22242 .23362 .5
	Na1 .12070 .51223 .12679
	Na2 0 0 0 .5
	Na3 .25 .1600 0 .5
	Na4 .45639 .93751 .21059 .5
	K .25 .4960 0
	P1 .3693 .0090 .1168 .5
	P2 .3388 .9987 .0847 .5
	P3 .42283 .46775 .12855
	P4 .03808 .24996 .12487
	P5 .04757 .76632 .10221
	P6 .21185 .72319 .12967
	P7 .20441 .29526 .14445
	O1 .3680 .0624 .0281
	O2 .3643 -.1369 .1139
	O3 .3235 .0762 .1455 .5
	O4 .4246 .0410 .1799 .5
	O5 .2713 .9691 .0277 .5
	O6 .3473 .0797 .1542 .5
	O7 .4438 .4455 .0496
	O8 .3907 .5974 .1190
	O9 .3854 .3460 .1281
	O10 .4702 .4652 .2086
	O11 .0733 .1649 .0818
	O12 .0370 .3924 .0944
	O13 -.0208 .1911 .1070
	O14 .0622 .2476 .2206
	O15 .0485 .6431 .0467
	O16 .0789 .8710 .0646
	O17 -.0114 .8122 .0976
	O18 .0773 .7359 .1929
	O19 .1713 .6816 .0473
	O20 .2705 .6807 .1302
	O21 .2091 .8742 .1403
	O22 .1936 .6563 .2018
	O23 .1665 .3376 .0602
	O24 .2629 .3503 .1545
	O25 .2058 .1438 .1494
	O26 .1813 .3499 .2155
	F .1354 .0009 .2309
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	Switzerite
	Zanazzi P F, Leavens P B, White J S
	American Mineralogist 71 (1986) 1224-1228
	Crystal structure of switzerite, Mn3(PO4)2.7H2O and its relationship to
	metaswitzerite, Mn3(PO4)2.4H2O
	_database_code_amcsd 0001047
	8.528 13.166 11.812 90 110.05 90 P2_1/a
	atom x y z Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
	Mn1 -.0495 .8831 -.0218 .0048 .0030 .0305 -.0012 .0082 -.0003
	Mn2 .0561 .6165 -.0172 .0045 .0019 .0318 .0006 .0111 .0007
	Mn3 .5827 .1243 .3363 .0117 .0101 .0306 -.0005 .0094 .0018
	P1 .3346 .9442 .1667 .0022 .0056 .0269 -.0004 .0086 .0018
	P2 .1859 .7886 -.1746 .0024 .0056 .0230 .0002 .0066 -.0001
	O1 .4013 .0088 .2783 .0205
	O2 -.0635 .5325 .0856 .0136
	O3 .8479 .6696 .1964 .0183
	O4 .6486 .5262 .1002 .0094
	O5 .0895 .8708 -.1374 .0147
	O6 .0832 .7499 -.2995 .0205
	O7 .6485 .1651 .1751 .0125
	O8 .2246 .6997 -.0841 .0109
	OH9 .3135 .5698 .1174 .0127
	OH10 -.0463 .6111 -.5191 .0417
	OH11 -.2715 .7280 -.4574 .0492
	OH12 -.2909 .5156 -.4036 .0452
	OH13 -.1552 .9346 .6287 .0410
	OH14 .0537 .7477 .0943 .0135
	OH15 .4303 .6651 .3397 .0568
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	Lizardite
	Mellini M, Zanazzi P F
	American Mineralogist 72 (1987) 943-948
	Crystal structures of lizardite-1T and lizardite-2H1 from Coli, Italy
	Sample: Lizardite-2H1
	Note: U(1,2) for Si/O2/O3 altered to match symmetry constraints
	_database_code_amcsd 0001113
	5.318 5.318 14.541 90 90 120 P6_3cm
	atom x y z Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
	Si 1/3 2/3 .036 .0053 .0053 .0072 .00265 0 0
	Mg .3324 0 .2266 .0058 .0056 .0121 .0028 .0004 0
	O1 1/3 2/3 .1462 .0062 .0062 .0083 .0031 0 0
	O2 .4838 0 -.0047 .0090 .0075 .0137 .00375 .0039 0
	O3 .6657 0 .2934 .0091 .0077 .0111 .00385 .0017 0
	O4 0 0 .1502 .0084 .0084 .0088 .0042 0 0
	H3 .620 0 .365 .048
	H4 0 0 .081 .030
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	Lizardite
	Mellini M, Zanazzi P F
	American Mineralogist 72 (1987) 943-948
	Crystal structures of lizardite-1T and lizardite-2H1 from Coli, Italy
	Sample: Lizardite-1T
	Note: U(1,2) for Mg/O3 altered to match symmetry constraints.
	Note: Thermal ellipsoid for O1 is non-positive definite
	_database_code_amcsd 0001114
	5.325 5.325 7.259 90 90 120 P31m
	atom x y z Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
	Si 1/3 2/3 .0748 .0006 .0006 .0234 .0003 0 0
	Mg .3322 0 .4557 .0028 .0031 .0242 .00155 .0026 0
	O1 1/3 2/3 .292 -.0060 -.0060 .0405 -.0030 0 0
	O2 .5045 0 -.0082 .0147 .0076 .0147 .0038 -.0045 0
	O3 .6655 0 .5899 .0109 .0127 .0257 .00635 .0028 0
	O4 0 0 .3080 .0084 .0084 .0108 .0042 0 0
	H3 .580 0 .738 .022
	H4 0 0 .200 .023
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	Beryl
	Aurisicchio C, Fioravanti G, Grubessi O, Zanazzi P F
	American Mineralogist 73 (1988) 826-837
	Reappraisal of the crystal chemistry of beryl
	Sample: 3
	_database_code_amcsd 0001172
	9.2736 9.2736 9.1910 90 90 120 P6/mcc
	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 .3852 .1122 0 .0062 .0063 .0016 .0034 0 0
	Be .5 0 .25 .953 .006
	Li .5 0 .25 .009 .006
	Si2 .5 0 .25 .037 .006
	Al1 .5 0 .25 .001 .006
	Al2 2/3 1/3 .25 .654 .0084 .0084 .0049 .0042 0 0
	Fe1 2/3 1/3 .25 .037 .0084 .0084 .0049 .0042 0 0
	Fe2 2/3 1/3 .25 .146 .0084 .0084 .0049 .0042 0 0
	Mg 2/3 1/3 .25 .164 .0084 .0084 .0049 .0042 0 0
	O1 .3062 .2315 0 .0147 .0141 .0147 .0114 0 0
	O2 .4951 .1418 .1450 .0130 .0135 .0045 .0085 -.0024 -.0001
	Na 0 0 .25 .406 .0580 .0580 .0323 .0290 0 0
	Cs 0 0 .25 .012 .0580 .0580 .0323 .0290 0 0
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	Beryl
	Aurisicchio C, Fioravanti G, Grubessi O, Zanazzi P F
	American Mineralogist 73 (1988) 826-837
	Reappraisal of the crystal chemistry of beryl
	Sample: 1
	_database_code_amcsd 0001173
	9.2666 9.2666 9.1874 90 90 120 P6/mcc
	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 .3858 .1130 0 .0036 .0033 .0045 .0019 0 0
	Be .5 0 .25 .972 .006
	Li .5 0 .25 .009 .006
	Si2 .5 0 .25 .009 .006
	Al1 .5 0 .25 .016 .006
	Al2 2/3 1/3 .25 .763 .0043 .0043 .0073 .0021 0 0
	Fe 2/3 1/3 .25 .15 .0043 .0043 .0073 .0021 0 0
	Mg 2/3 1/3 .25 .088 .0043 .0043 .0073 .0021 0 0
	O1 .3050 .2311 0 .0127 .0102 .0197 .0097 0 0
	O2 .4956 .1429 .1452 .0116 .0113 .0073 .0078 -.0026 -.0006
	Na 0 0 .25 .425 .0499 .0499 .0319 .0249 0 0
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	Beryl
	Aurisicchio C, Fioravanti G, Grubessi O, Zanazzi P F
	American Mineralogist 73 (1988) 826-837
	Reappraisal of the crystal chemistry of beryl
	Sample: 2
	_database_code_amcsd 0001174
	9.2676 9.2676 9.1945 90 90 120 P6/mcc
	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 .3858 .1128 0 .0041 .0038 .0036 .0023 0 0
	Be .5 0 .25 .981 .006
	Li .5 0 .25 .006 .006
	Si2 .5 0 .25 .012 .006
	Al1 .5 0 .25 .001 .006
	Al2 2/3 1/3 .25 .745 .0053 .0053 .0057 .0026 0 0
	Fe1 2/3 1/3 .25 .006 .0053 .0053 .0057 .0026 0 0
	Fe2 2/3 1/3 .25 .081 .0053 .0053 .0057 .0026 0 0
	Mg 2/3 1/3 .25 .17 .0053 .0053 .0057 .0026 0 0
	O1 .3045 .2305 0 .0122 .0099 .0178 .0089 0 0
	O2 .4951 .1424 .1451 .0109 .0106 .0064 .0068 -.0027 -.0006
	Na 0 0 .25 .443 .0709 .0709 .0431 .0354 0 0
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	Beryl
	Aurisicchio C, Fioravanti G, Grubessi O, Zanazzi P F
	American Mineralogist 73 (1988) 826-837
	Reappraisal of the crystal chemistry of beryl
	Sample: 6
	_database_code_amcsd 0001175
	9.2531 9.2531 9.1918 90 90 120 P6/mcc
	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 .3863 .1139 0 .0051 .0046 .0036 .0026 0 0
	Be .5 0 .25 .959 .008
	Li .5 0 .25 .033 .008
	Si2 .5 0 .25 .008 .008
	Al 2/3 1/3 .25 .826 .0064 .0064 .0063 .0032 0 0
	Fe1 2/3 1/3 .25 .02 .0064 .0064 .0063 .0032 0 0
	Fe2 2/3 1/3 .25 .097 .0064 .0064 .0063 .0032 0 0
	Mg 2/3 1/3 .25 .058 .0064 .0064 .0063 .0032 0 0
	O1 .3064 .2326 0 .0143 .0120 .0172 .0103 0 0
	O2 .4960 .1434 .1451 .0123 .0115 .0067 .0073 -.0026 -.0009
	Na 0 0 .25 .315 .0321 .0321 .0239 .0161 0 0
	Cs 0 0 .25 .04 .0321 .0321 .0239 .0161 0 0
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	Beryl
	Aurisicchio C, Fioravanti G, Grubessi O, Zanazzi P F
	American Mineralogist 73 (1988) 826-837
	Reappraisal of the crystal chemistry of beryl
	Sample: 24
	Note: U(1,2) for Na altered to match symmetry constraints.
	_database_code_amcsd 0001176
	9.2367 9.2367 9.1903 90 90 120 P6/mcc
	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 .3867 .1142 0 .0045 .0045 .0034 .0023 0 0
	Be .5 0 .25 .966 .006
	Li .5 0 .25 .005 .006
	Si2 .5 0 .25 .003 .006
	Al1 .5 0 .25 .026 .006
	Al2 2/3 1/3 .25 .84 .0042 .0042 .0039 .0021 0 0
	Fe 2/3 1/3 .25 .032 .0042 .0042 .0039 .0021 0 0
	Mg 2/3 1/3 .25 .129 .0042 .0042 .0039 .0021 0 0
	O1 .3070 .2332 0 .0122 .0108 .0151 .0090 0 0
	O2 .4968 .1442 .1452 .0107 .0094 .0053 .0059 -.0026 -.0004
	OH 0 0 0 .9
	Na 0 0 .25 .243 .0393 .0393 .0256 .01965 0 0
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	Beryl
	Aurisicchio C, Fioravanti G, Grubessi O, Zanazzi P F
	American Mineralogist 73 (1988) 826-837
	Reappraisal of the crystal chemistry of beryl
	Sample: 7
	_database_code_amcsd 0001177
	9.2364 9.2364 9.1933 90 90 120 P6/mcc
	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 .3864 .1147 0 .0045 .0041 .0031 .0023 0 0
	Be .5 0 .25 .98 .006
	Li .5 0 .25 .004 .006
	Si2 .5 0 .25 .015 .006
	Al1 .5 0 .25 .001 .006
	Al2 2/3 1/3 .25 .859 .0050 .0050 .0036 .0025 0 0
	Fe1 2/3 1/3 .25 .015 .0050 .0050 .0036 .0025 0 0
	Fe2 2/3 1/3 .25 .071 .0050 .0050 .0036 .0025 0 0
	Mn 2/3 1/3 .25 .025 .0050 .0050 .0036 .0025 0 0
	Mg 2/3 1/3 .25 .012 .0050 .0050 .0036 .0025 0 0
	Ti 2/3 1/3 .25 .019 .0050 .0050 .0036 .0025 0 0
	O1 .3095 .2359 0 .0113 .0090 .0129 .0074 0 0
	O2 .4976 .1445 .1451 .0091 .0075 .0055 .0046 -.0024 -.0005
	Na 0 0 .25 .053 .0056 .0056 .0567 .0028 0 0
	K 0 0 .25 .026 .0056 .0056 .0567 .0028 0 0
	Cs 0 0 .25 .013 .0056 .0056 .0567 .0028 0 0
	Rb 0 0 .25 .003 .0056 .0056 .0567 .0028 0 0
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	Beryl
	Aurisicchio C, Fioravanti G, Grubessi O, Zanazzi P F
	American Mineralogist 73 (1988) 826-837
	Reappraisal of the crystal chemistry of beryl
	Sample: 8
	_database_code_amcsd 0001178
	9.2242 9.2242 9.1934 90 90 120 P6/mcc
	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 .3870 .1154 0 .0037 .0036 .0038 .0020 0 0
	Be .5 0 .25 .988 .005
	Li .5 0 .25 .005 .005
	Si2 .5 0 .25 .002 .005
	Al1 .5 0 .25 .004 .005
	Al2 2/3 1/3 .25 .954 .0041 .0041 .0043 .0021 0 0
	Fe1 2/3 1/3 .25 .002 .0041 .0041 .0043 .0021 0 0
	Fe2 2/3 1/3 .25 .039 .0041 .0041 .0043 .0021 0 0
	Mn 2/3 1/3 .25 .007 .0041 .0041 .0043 .0021 0 0
	O1 .3095 .2362 0 .0102 .0080 .0129 .0066 0 0
	O2 .4983 .1451 .1451 .0079 .0058 .0061 .0032 -.0023 -.0004
	Na 0 0 .25 .061 .0258 .0258 .1033 .0129 0 0
	Cs 0 0 .25 .015 .0258 .0258 .1033 .0129 0 0
	Rb 0 0 .25 .002 .0258 .0258 .1033 .0129 0 0
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	Beryl
	Aurisicchio C, Fioravanti G, Grubessi O, Zanazzi P F
	American Mineralogist 73 (1988) 826-837
	Reappraisal of the crystal chemistry of beryl
	Sample: 12
	Note: U(1,2) for Na altered to match symmetry constraints.
	_database_code_amcsd 0001179
	9.2202 9.2202 9.1960 90 90 120 P6/mcc
	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 .3875 .1160 0 .0031 .0027 .0035 .0016 0 0
	Be .5 0 .25 .979 .006
	Li .5 0 .25 .01 .006
	Si2 .5 0 .25 .008 .006
	Al1 .5 0 .25 .003 .006
	Al2 2/3 1/3 .25 .954 .0037 .0037 .0049 .0018 0 0
	Fe 2/3 1/3 .25 .046 .0037 .0037 .0049 .0018 0 0
	O1 .3084 .2353 0 .0103 .0082 .0148 .0072 0 0
	O2 .4982 .1453 .1449 .0080 .0067 .0064 .0043 -.0030 -.0010
	Na 0 0 .25 .067 .0359 .0359 .0306 .01795 0 0
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	Beryl
	Aurisicchio C, Fioravanti G, Grubessi O, Zanazzi P F
	American Mineralogist 73 (1988) 826-837
	Reappraisal of the crystal chemistry of beryl
	Sample: 26
	_database_code_amcsd 0001180
	9.2176 9.2176 9.1968 90 90 120 P6/mcc
	atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
	Si .3877 .1161 0 .0046 .0040 .0028 .0024 0 0
	Be .5 0 .25 .993 .005
	Li .5 0 .25 .006 .005
	Al1 .5 0 .25 .001 .005
	Al2 2/3 1/3 .25 .961 .0044 .0044 .0035 .0022 0 0
	Fe 2/3 1/3 .25 .009 .0044 .0044 .0035 .0022 0 0
	Mg 2/3 1/3 .25 .03 .0044 .0044 .0035 .0022 0 0
	O1 .3083 .2349 0 .0117 .0086 .0130 .0081 0 0
	O2 .4983 .1451 .1448 .0082 .0073 .0059 .0042 -.0028 -.0007
	Na 0 0 .25 .091 .0500 .0500 .0495 .0250 0 0
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	Beryl
	Aurisicchio C, Fioravanti G, Grubessi O, Zanazzi P F
	American Mineralogist 73 (1988) 826-837
	Reappraisal of the crystal chemistry of beryl
	Sample: 16
	_database_code_amcsd 0001181
	9.2097 9.2097 9.1943 90 90 120 P6/mcc
	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 .3876 .1158 0 .0012 .0011 .0001 .0006 0 0
	Be .5 0 .25 .995 .003
	Li .5 0 .25 .002 .003
	Si2 .5 0 .25 .001 .003
	Al1 .5 0 .25 .001 .003
	Al2 2/3 1/3 .25 .988 .0039 .0039 .0025 .0019 0 0
	Fe 2/3 1/3 .25 .012 .0039 .0039 .0025 .0019 0 0
	O1 .3103 .2369 0 .0073 .0048 .0091 .0051 0 0
	O2 .4989 .1456 .1452 .0050 .0031 .0033 .0023 -.0021 -.0006
	Na 0 0 .25 .026 .0776 .0776 .0362 .0388 0 0
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	Beryl
	Aurisicchio C, Fioravanti G, Grubessi O, Zanazzi P F
	American Mineralogist 73 (1988) 826-837
	Reappraisal of the crystal chemistry of beryl
	Sample: 19
	Note: U(1,2) for Na/Cs/Rb altered to match symmetry constraints.
	_database_code_amcsd 0001182
	9.2155 9.2155 9.2291 90 90 120 P6/mcc
	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 .3894 .1191 0 .0029 .0029 .0043 .0016 0 0
	Be .5 0 .25 .865 .007
	Li .5 0 .25 .131 .007
	Si2 .5 0 .25 .001 .007
	Al1 .5 0 .25 .003 .007
	Al2 2/3 1/3 .25 .0032 .0032 .0045 .0016 0 0
	O1 .3051 .2348 0 .0104 .0087 .0192 .0075 0 0
	O2 .4981 .147 .1447 .0118 .0114 .0100 .0073 -.0057 -.0040
	Na 0 0 .25 .239 .0187 .0187 .0162 .00935 0 0
	Cs 0 0 .25 .131 .0187 .0187 .0162 .00935 0 0
	Rb 0 0 .25 .002 .0187 .0187 .0162 .00935 0 0
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	Beryl
	Aurisicchio C, Fioravanti G, Grubessi O, Zanazzi P F
	American Mineralogist 73 (1988) 826-837
	Reappraisal of the crystal chemistry of beryl
	Sample: 22
	_database_code_amcsd 0001183
	9.2148 9.2148 9.2318 90 90 120 P6/mcc
	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 .3894 .1192 0 .0041 .0041 .0026 .0022 0 0
	Be .5 0 .25 .825 .007
	Li .5 0 .25 .166 .007
	Si2 .5 0 .25 .014 .007
	Al 2/3 1/3 .25 .999 .0044 .0044 .0030 .0022 0 0
	O1 .3049 .2346 0 .0121 .0090 .0200 .0083 0 0
	O2 .4983 .1475 .1449 .0142 .0138 .0082 .0090 -.0059 -.0046
	Na 0 0 .25 .228 .0247 .0247 .0189 .01235 0 0
	Cs 0 0 .25 .154 .0247 .0247 .0189 .01235 0 0
	Rb 0 0 .25 .002 .0247 .0247 .0189 .01235 0 0
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	Beryl
	Aurisicchio C, Fioravanti G, Grubessi O, Zanazzi P F
	American Mineralogist 73 (1988) 826-837
	Reappraisal of the crystal chemistry of beryl
	Sample: 20
	_database_code_amcsd 0001184
	9.2097 9.2097 9.2337 90 90 120 P6/mcc
	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 .3893 .1190 0 .0045 .0045 .0044 .0024 0 0
	Be .5 0 .25 .832 .008
	Li .5 0 .25 .156 .008
	Si2 .5 0 .25 .007 .008
	Al1 .5 0 .25 .005 .008
	Al2 2/3 1/3 .25 .0055 .0055 .0049 .0028 0 0
	O1 .3054 .2351 0 .0128 .0092 .0208 .0083 0 0
	O2 .4980 .1471 .1448 .0135 .0142 .0102 .0087 -.0061 -.0046
	Na 0 0 .25 .261 .0229 .0229 .0195 .01145 0 0
	Cs 0 0 .25 .15 .0229 .0229 .0195 .01145 0 0
	Rb 0 0 .25 .001 .0229 .0229 .0195 .01145 0 0
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	Beryl
	Aurisicchio C, Fioravanti G, Grubessi O, Zanazzi P F
	American Mineralogist 73 (1988) 826-837
	Reappraisal of the crystal chemistry of beryl
	Sample: S1
	_database_code_amcsd 0001185
	9.2077 9.2077 9.1953 90 90 120 P6/mcc
	atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
	Si .3874 .1159 0 .995 .0047 .0043 .0024 .0023 0 0
	Al1 .3874 .1159 0 .005 .0047 .0043 .0024 .0023 0 0
	Be .5 0 .25 .99 .005
	Al2 .5 0 .25 .01 .005
	Al3 2/3 1/3 .25 .98 .0056 .0056 .0027 .0028 0 0
	Fe1 2/3 1/3 .25 .009 .0056 .0056 .0027 .0028 0 0
	Fe2 2/3 1/3 .25 .011 .0056 .0056 .0027 .0028 0 0
	O1 .3101 .2369 0 .0113 .0086 .0108 .0068 0 0
	O2 .4988 .1457 .1453 .0086 .0065 .0041 .0034 -.0020 -.0004
	Na 0 0 .25 .047
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	Beryl
	Aurisicchio C, Fioravanti G, Grubessi O, Zanazzi P F
	American Mineralogist 73 (1988) 826-837
	Reappraisal of the crystal chemistry of beryl
	Sample: S2
	_database_code_amcsd 0001186
	9.2051 9.2051 9.1953 90 90 120 P6/mcc
	atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
	Si .3873 .1157 0 .995 .0045 .0040 .0034 .0021 0 0
	Al1 .3873 .1157 0 .005 .0045 .0040 .0034 .0021 0 0
	Be .5 0 .25 .99 .005
	Al2 .5 0 .25 .01 .005
	Al3 2/3 1/3 .25 .974 .0039 .0039 .0032 .00195 0 0
	Cr 2/3 1/3 .25 .026 .0039 .0039 .0032 .00195 0 0
	O1 .3100 .2366 0 .0105 .0085 .0128 .0072 0 0
	O2 .4986 .1456 .1453 .0085 .0064 .0052 .0036 -.0022 -.0006
	Na 0 0 .25 .024
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	Beryl
	Artioli G, Rinaldi R, Stahl K, Zanazzi P F
	American Mineralogist 78 (1993) 762-768
	Structure refinements of beryl by single-crystal neutron and X-ray diffraction
	Sample no. 1, morganite, probed with neutrons, T = 30 K
	_database_code_amcsd 0001602
	9.197 9.197 9.202 90 90 120 P6/mcc
	atom x y z occ Biso
	Si .3895 .1182 0 0.34
	Be .5 0 .25 .888 0.33
	Li .5 0 .25 .105 0.33
	Al 2/3 1/3 .25 0.26
	O1 .3065 .2357 0 0.65
	O2 .4988 .1468 .1449 0.62
	OW 0 0 .25 .72 2.0
	Cs 0 0 .25 .083 2.0
	Na 0 0 0 .24 1.5
	H .092 .062 .316 .123 5.0
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	Beryl
	Artioli G, Rinaldi R, Stahl K, Zanazzi P F
	American Mineralogist 78 (1993) 762-768
	Structure refinements of beryl by single-crystal neutron and X-ray diffraction
	Sample no. 1, morganite, probed with neutrons, T = 295 K
	_database_code_amcsd 0001603
	9.208 9.208 9.197 90 90 120 P6/mcc
	atom x y z occ Biso
	Si .3889 .1182 0 0.29
	Be .5 0 .25 .894 0.46
	Li .5 0 .25 .106 0.46
	Al 2/3 1/3 .25 0.33
	O1 .3062 .2351 0 0.85
	O2 .49842 .14681 .14499 0.71
	OW 0 0 .25 .61 3.6
	Cs 0 0 .25 .083 3.6
	Na 0 0 0 .24 2.1
	H .072 .090 .318 .105 4.0
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	Beryl
	Artioli G, Rinaldi R, Stahl K, Zanazzi P F
	American Mineralogist 78 (1993) 762-768
	Structure refinements of beryl by single-crystal neutron and X-ray diffraction
	Sample no. 1, morganite, probed with X-rays, T = 295 K
	_database_code_amcsd 0001604
	9.208 9.208 9.197 90 90 120 P6/mcc
	atom x y z occ Biso
	Si .3880 .1165 0 0.32
	Be .5 0 .25 .894 0.60
	Li .5 0 .25 .106 0.60
	Al 2/3 1/3 .25 0.35
	O1 .3092 .2364 0 0.87
	O2 .4988 .1459 .1454 0.62
	Wat 0 0 0 .16 4.9
	Cs 0 0 .25 .096 7.8
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	Beryl
	Artioli G, Rinaldi R, Stahl K, Zanazzi P F
	American Mineralogist 78 (1993) 762-768
	Structure refinements of beryl by single-crystal neutron and X-ray diffraction
	Sample no. 2, aquamarine, probed with neutrons, T = 295 K
	_database_code_amcsd 0001605
	9.218 9.218 9.197 90 90 120 P6/mcc
	atom x y z occ Biso
	Si .3872 .1157 0 0.23
	Be .5 0 .25 0.45
	Al 2/3 1/3 .25 .985 0.27
	Fe 2/3 1/3 .25 .015 0.27
	O1 .3098 .2363 0 0.69
	O2 .49866 .14541 .14517 0.46
	Na 0 0 .25 .016 5.0
	OW 0 0 .25 .24 5.0
	H 0 0 .165 .13 4.0
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	Beryl
	Artioli G, Rinaldi R, Stahl K, Zanazzi P F
	American Mineralogist 78 (1993) 762-768
	Structure refinements of beryl by single-crystal neutron and X-ray diffraction
	Sample no. 2, aquamarine, probed with X-rays, T = 295 K
	_database_code_amcsd 0001606
	9.218 9.218 9.197 90 90 120 P6/mcc
	atom x y z occ Biso
	Si .38735 .11563 0 0.24
	Be .5 0 .25 0.45
	Al 2/3 1/3 .25 .985 0.21
	Fe 2/3 1/3 .25 .015 0.21
	O1 .3099 .2365 0 0.80
	O2 .4986 .1454 .1452 0.47
	Wat 0 0 .25 .48 8.5
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	Forsterite
	Artioli G, Rinaldi R, Wilson C C, Zanazzi P F
	American Mineralogist 80 (1995) 197-200
	High-temperature Fe-Mg cation partitioning in olivine: In-situ single-crystal
	neutron diffraction study
	T = room temperature
	Atomic parameters obtained from the ICSD
	_database_code_amcsd 0001718
	4.740 10.230 5.960 90 90 90 Pbnm
	atom x y z occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
	Mg1 0 0 0 .879 .0053 .0049 .0058 -.0012 -.0004 -.0005
	Fe1 0 0 0 .121 .0053 .0049 .0058 -.0012 -.0004 -.0005
	Mg2 .9897 .2788 .25 .881 .0073 .0049 .0060 .0006 0 0
	Fe2 .9897 .2788 .25 .119 .0073 .0049 .0060 .0006 0 0
	Si .4275 .0937 .25 .0039 .0017 .0039 .0011 0 0
	O1 .7666 .0909 .25 .0050 .0072 .0060 .0007 0 0
	O2 .2207 .4487 .25 .0069 .0018 .0071 .0002 0 0
	O3 .2788 .1637 .0337 .0068 .0058 .0062 .0002 .0002 .0010
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	Forsterite
	Artioli G, Rinaldi R, Wilson C C, Zanazzi P F
	American Mineralogist 80 (1995) 197-200
	High-temperature Fe-Mg cation partitioning in olivine: In-situ single-crystal
	neutron diffraction study
	T = 880 C
	Atomic parameters obtained from the ICSD
	_database_code_amcsd 0001719
	4.76 10.33 6.05 90 90 90 Pbnm
	atom x y z occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
	Mg1 0 0 0 .868 .0303 .0229 .0197 .0022 -.0050 -.0023
	Fe1 0 0 0 .132 .0303 .0229 .0197 .0022 -.0050 -.0023
	Mg2 .9922 .2782 .25 .892 .0251 .0141 .0252 .0029 0 0
	Fe2 .9922 .2782 .25 .108 .0251 .0141 .0252 .0029 0 0
	Si .4266 .0944 .25 .0058 .0081 .0194 .0037 0 0
	O1 .7671 .0913 .25 .0139 .0201 .0196 .0071 0 0
	O2 .2203 .4504 .25 .0117 .0090 .0292 -.0024 0 0
	O3 .2813 .1630 .0356 .0203 .0170 .0196 -.0019 -.0035 .0089
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	Forsterite
	Artioli G, Rinaldi R, Wilson C C, Zanazzi P F
	American Mineralogist 80 (1995) 197-200
	High-temperature Fe-Mg cation partitioning in olivine: In-situ single-crystal
	neutron diffraction study
	T = 960 C
	Atomic parameters obtained from the ICSD
	_database_code_amcsd 0001720
	4.769 10.33 6.037 90 90 90 Pbnm
	atom x y z occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
	Mg1 0 0 0 .902 .0197 .0326 .0190 -.0039 -.0029 -.0048
	Fe1 0 0 0 .098 .0197 .0326 .0190 -.0039 -.0029 -.0048
	Mg2 .9923 .2799 .25 .858 .0253 .0207 .0259 .0028 0 0
	Fe2 .9923 .2799 .25 .142 .0253 .0207 .0259 .0028 0 0
	Si .4270 .0938 .25 .0084 .0191 .0140 .0022 0 0
	O1 .7650 .0912 .25 .0133 .0275 .0212 .0014 0 0
	O2 .2205 .4502 .25 .0214 .0125 .0233 -.0001 0 0
	O3 .2825 .1634 .0355 .0200 .0228 .0208 .0003 -.0009 .0066
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	Forsterite
	Artioli G, Rinaldi R, Wilson C C, Zanazzi P F
	American Mineralogist 80 (1995) 197-200
	High-temperature Fe-Mg cation partitioning in olivine: In-situ single-crystal
	neutron diffraction study
	T = 1030 C
	Atomic parameters obtained from the ICSD
	_database_code_amcsd 0001721
	4.772 10.35 6.053 90 90 90 Pbnm
	atom x y z occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
	Mg1 0 0 0 .907 .0255 .0282 .0199 -.0055 -.0039 -.0058
	Fe1 0 0 0 .093 .0255 .0282 .0199 -.0055 -.0039 -.0058
	Mg2 .9915 .2804 .25 .853 .0299 .0175 .0268 .0013 0 0
	Fe2 .9915 .2804 .25 .147 .0299 .0175 .0268 .0013 0 0
	Si .4276 .0941 .25 .0108 .0181 .0165 .0025 0 0
	O1 .7641 .0909 .25 .0150 .0191 .0236 .0014 0 0
	O2 .2217 .4515 .25 .0243 .0108 .0262 .0010 0 0
	O3 .2820 .1635 .0359 .0255 .0165 .0223 .0005 -.0013 .0078
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	Forsterite
	Artioli G, Rinaldi R, Wilson C C, Zanazzi P F
	American Mineralogist 80 (1995) 197-200
	High-temperature Fe-Mg cation partitioning in olivine: In-situ single-crystal
	neutron diffraction study
	T = 1060 C
	Atomic parameters obtained from the ICSD
	_database_code_amcsd 0001722
	4.770 10.380 6.070 90 90 90 Pbnm
	atom x y z occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
	Mg1 0 0 0 .914 .0256 .0384 .0300 .0064 -.0018 -.0039
	Fe1 0 0 0 .086 .0256 .0384 .0300 .0064 -.0018 -.0039
	Mg2 .9939 .2785 .25 .846 .0383 .0204 .0394 -.0039 0 0
	Fe2 .9939 .2785 .25 .154 .0383 .0204 .0394 -.0039 0 0
	Si .4269 .0951 .25 .0095 .0173 .0147 .0008 0 0
	O1 .7640 .0926 .25 .0204 .0265 .0310 .0022 0 0
	O2 .2206 .4513 .25 .0291 .0068 .0361 -.0024 0 0
	O3 .2806 .1624 .0361 .0184 .0294 .0382 .0006 -.0009 .0093
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	Lawsonite
	Comodi P, Zanazzi P F
	American Mineralogist 81 (1996) 833-841
	Effects of temperature and pressure on the structure of lawsonite
	P = 0.001 kbar, T = 23 C
	_database_code_amcsd 0001800
	8.797 5.852 13.126 90 90 90 Ccmm
	atom x y z Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
	Ca .3331 0 .25 .0124 .0098 .0084 0 0 0
	Al .25 .25 0 .0060 .0059 .0058 .0002 -.0003 -.0004
	Si .9805 0 .1330 .0053 .0062 .0051 0 .0000 0
	O1 .0496 0 .25 .0086 .0146 .0051 0 0 0
	O2 .3788 .2727 .1170 .0095 .0085 .0086 .0014 -.0019 -.0021
	O3 .1375 0 .0651 .0072 .0082 .0066 0 .0011 0
	O4 .6394 0 .0478 .0079 .0090 .0120 0 .0025 0
	O5 .6092 0 .25 .0145 .039 .0112 0 0 0
	HW .668 0 .301 .09
	H .556 0 .058 .11
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	Lawsonite
	Comodi P, Zanazzi P F
	American Mineralogist 81 (1996) 833-841
	Effects of temperature and pressure on the structure of lawsonite
	P = 0.5 kbar, T = 23 C
	_database_code_amcsd 0001801
	8.789 5.843 13.127 90 90 90 Ccmm
	atom x y z Uiso
	Ca .3330 0 .25 .0102
	Al .25 .25 0 .0058
	Si .9802 0 .1329 .0057
	O1 .0499 0 .25 .0075
	O2 .3797 .2722 .1173 .0090
	O3 .1378 0 .0646 .0072
	O4 .6385 0 .0481 .0103
	O5 .6094 0 .25 .017
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	Lawsonite
	Comodi P, Zanazzi P F
	American Mineralogist 81 (1996) 833-841
	Effects of temperature and pressure on the structure of lawsonite
	P = 28.7 kbar, T = 23 C
	_database_code_amcsd 0001802
	8.717 5.805 13.036 90 90 90 Ccmm
	atom x y z Uiso
	Ca .3322 0 .25 .0122
	Al .25 .25 0 .0073
	Si .9797 0 .1334 .0084
	O1 .051 0 .25 .0054
	O2 .3776 .273 .1179 .011
	O3 .1370 0 .0644 .012
	O4 .6358 0 .0475 .0120
	O5 .610 0 .25 .019
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	Lawsonite
	Comodi P, Zanazzi P F
	American Mineralogist 81 (1996) 833-841
	Effects of temperature and pressure on the structure of lawsonite
	P = 0.001 kbar, T = 444 C
	_database_code_amcsd 0001803
	8.852 5.882 13.194 90 90 90 Ccmm
	atom x y z Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
	Ca .3327 0 .25 .026 .019 .018 0 0 0
	Al .25 .25 0 .0116 .008 .010 .0004 -.0019 -.0011
	Si .9798 0 .1330 .0099 .0087 .0084 0 .0003 0
	O1 .0467 0 .25 .027 .027 .004 0 0 0
	O2 .3796 .2728 .1167 .016 .010 .017 .001 -.005 -.004
	O3 .1374 0 .0659 .012 .015 .011 0 .000 0
	O4 .6406 0 .0474 .008 .010 .019 0 .0031 0
	O5 .611 0 .25 .039 .066 .020 0 0 0
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	Lawsonite
	Comodi P, Zanazzi P F
	American Mineralogist 81 (1996) 833-841
	Effects of temperature and pressure on the structure of lawsonite
	P = 0.001 kbar, T = 538 C
	_database_code_amcsd 0001804
	8.860 5.888 13.201 90 90 90 Ccmm
	atom x y z Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
	Ca .3326 0 .25 .031 .025 .036 0 0 0
	Al .25 .25 0 .014 .010 .027 .0000 -.0024 -.0019
	Si .9799 0 .1329 .0111 .0110 .024 0 .0000 0
	O1 .046 0 .25 .031 .031 .017 0 0 0
	O2 .3793 .2736 .1168 .020 .015 .032 .000 -.005 -.004
	O3 .1373 0 .0658 .014 .019 .028 0 .000 0
	O4 .6396 0 .0466 .014 .013 .034 0 .0074 0
	O5 .613 0 .25 .046 .079 .035 0 0 0
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	Clinozoisite
	Comodi P, Zanazzi P F
	American Mineralogist 82 (1997) 61-68
	The pressure behavior of clinozoisite and zoisite: An X-ray
	diffraction study
	Sample: at room pressure
	_database_code_amcsd 0001855
	8.870 5.592 10.144 90 115.4 90 P2_1/m
	atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
	Ca1 .7606 .75 .1546 .0103 .0088 .0079 0 .0056 0
	Ca2 .6068 .75 .4235 .0098 .0146 .0070 0 .0030 0
	Si1 .3385 .75 .0481 .0040 .0045 .0041 0 .0011 0
	Si2 .6791 .25 .2752 .0046 .0047 .0040 0 .0010 0
	Si3 .1826 .75 .3164 .0045 .0048 .0036 0 .0015 0
	Al1 0 0 0 .0050 .0042 .0047 -.0002 .0009 -.0004
	Al2 0 0 .5 .0050 .0041 .0051 .0001 .0011 .0000
	Al3 .2893 .25 .2239 .79 .0043 .0065 .0055 0 .0011 0
	Fe3 .2893 .25 .2239 .21 .0043 .0065 .0055 0 .0011 0
	O1 .2344 .9964 .0446 .0058 .0065 .0097 .0012 .0030 .0009
	O2 .3011 .9852 .3522 .0084 .0079 .0066 -.0025 .0034 -.0014
	O3 .7893 .0129 .3454 .0064 .0048 .0094 .0005 -.0012 -.0003
	O4 .0543 .25 .1316 .0066 .0050 .0049 0 .0017 0
	O5 .0396 .75 .1432 .0068 .0059 .0043 0 .0019 0
	O6 .0610 .75 .4015 .0081 .0056 .0066 0 .0048 0
	O7 .5167 .75 .1782 .0060 .0114 .0072 0 .0006 0
	O8 .5122 .25 .2976 .0098 .0133 .0139 0 .0084 0
	O9 .6384 .25 .1033 .0236 .0209 .0080 0 .0104 0
	O10 .0770 .25 .4246 .0078 .0064 .0054 0 .0038 0
	H .053 .25 .351 .050
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	Clinozoisite
	Comodi P, Zanazzi P F
	American Mineralogist 82 (1997) 61-68
	The pressure behavior of clinozoisite and zoisite: An X-ray
	diffraction study
	Sample: P = 0.5 kbar
	_database_code_amcsd 0001856
	8.874 5.593 10.139 90 115.4 90 P2_1/m
	atom x y z occ Uiso
	Ca1 .7604 .75 .1542 .0098
	Ca2 .6072 .75 .4236 .0136
	Si1 .3388 .75 .0481 .0057
	Si2 .6788 .25 .2753 .0058
	Si3 .1814 .75 .3155 .0055
	Al1 0 0 0 .0057
	Al2 0 0 .5 .0055
	Al3 .2891 .25 .2227 .79 .0074
	Fe3 .2891 .25 .2227 .21 .0074
	O1 .233 .9953 .042 .008
	O2 .304 .9840 .355 .008
	O3 .790 .0128 .346 .010
	O4 .052 .25 .130 .007
	O5 .037 .75 .140 .009
	O6 .062 .75 .403 .005
	O7 .519 .75 .181 .012
	O8 .513 .25 .299 .010
	O9 .640 .25 .106 .019
	O10 .079 .25 .426 .008
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	Clinozoisite
	Comodi P, Zanazzi P F
	American Mineralogist 82 (1997) 61-68
	The pressure behavior of clinozoisite and zoisite: An X-ray
	diffraction study
	Sample: P = 19.4 kbar
	_database_code_amcsd 0001857
	8.840 5.566 10.070 90 115.5 90 P2_1/m
	atom x y z occ Uiso
	Ca1 .7611 .75 .1554 .0081
	Ca2 .6069 .75 .4255 .0110
	Si1 .3398 .75 .0482 .0048
	Si2 .6797 .25 .2755 .0065
	Si3 .1821 .75 .3164 .0042
	Al1 0 0 0 .0060
	Al2 0 0 .5 .0058
	Al3 .2904 .25 .2243 .79 .0062
	Fe3 .2904 .25 .2243 .21 .0062
	O1 .2353 .9977 .045 .006
	O2 .304 .9863 .355 .008
	O3 .790 .0128 .347 .009
	O4 .052 .25 .130 .006
	O5 .039 .75 .142 .005
	O6 .063 .75 .404 .008
	O7 .519 .75 .181 .009
	O8 .513 .25 .300 .007
	O9 .634 .25 .100 .018
	O10 .078 .25 .425 .004
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	Clinozoisite
	Comodi P, Zanazzi P F
	American Mineralogist 82 (1997) 61-68
	The pressure behavior of clinozoisite and zoisite: An X-ray
	diffraction study
	Sample: P = 42 kbar
	_database_code_amcsd 0001858
	8.793 5.526 9.996 90 115.3 90 P2_1/m
	atom x y z occ Uiso
	Ca1 .7592 .75 .1529 .0101
	Ca2 .6048 .75 .4276 .0097
	Si1 .3410 .75 .0508 .0049
	Si2 .6800 .25 .2751 .0071
	Si3 .1837 .75 .3170 .0048
	Al1 0 0 0 .006
	Al2 0 0 .5 .005
	Al3 .2913 .25 .2237 .79 .0019
	Fe3 .2913 .25 .2237 .21 .0019
	O1 .2354 .998 .0455 .007
	O2 .3037 .985 .3532 .004
	O3 .7911 .014 .3439 .014
	O4 .053 .25 .135 .006
	O5 .039 .75 .142 .003
	O6 .063 .75 .404 .007
	O7 .516 .75 .182 .007
	O8 .516 .25 .306 .013
	O9 .631 .25 .100 .015
	O10 .078 .25 .422 .012
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	Zoisite
	Comodi P, Zanazzi P F
	American Mineralogist 82 (1997) 61-68
	The pressure behavior of clinozoisite and zoisite: An X-ray
	diffraction study
	Sample: P = .001 kbar, room conditions
	_database_code_amcsd 0001859
	16.212 5.555 10.034 90 90 90 Pnma
	atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
	Ca1 .3668 .25 .4373 .0074 .0098 .0069 0 .0009 0
	Ca2 .4518 .25 .1150 .0125 .0110 .0077 0 -.0001 0
	Si1 .0813 .25 .1055 .0039 .0043 .0053 0 -.0006 0
	Si2 .4105 .75 .2824 .0044 .0049 .0051 0 -.0003 0
	Si3 .1600 .25 .4357 .0049 .0043 .0047 0 .0005 0
	Al1 .2497 .9970 .1897 .0047 .0040 .0060 -.0001 .0002 -.0003
	Al2 .1055 .75 .3004 .88 .0035 .0061 .0074 0 -.0005 0
	Fe2 .1055 .75 .3004 .12 .0035 .0061 .0074 0 -.0005 0
	O1 .1307 -.0006 .1453 .0059 .0055 .0107 .0003 -.0019 -.0003
	O2 .1011 .0137 .4309 .0073 .0078 .0083 -.0019 .0016 -.0006
	O3 .3587 .9897 .2450 .0067 .0042 .0118 -.0004 -.0017 .0001
	O4 .2193 .75 .3004 .0076 .0034 .0082 0 -.0009 0
	O5 .2275 .25 .3119 .0062 .0047 .0050 0 .0010 0
	O6 .2718 .75 .0600 .0045 .0073 .0050 0 -.0009 0
	O7 .9916 .25 .1639 .006 .0100 .0128 0 .0011 0
	O8 .9960 .75 .2952 .008 .0126 .0141 0 -.0026 0
	O9 .4211 .75 .4431 .019 .023 .0073 0 -.0002 0
	O10 .2682 .25 .0754 .013 .0058 .0063 0 .0014 0
	H .263 .25 .976 .050
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	Kyanite
	Comodi P, Zanazzi P F, Poli S, Schmidt M W
	American Mineralogist 82 (1997) 452-459
	High-pressure behavior of kyanite: Compressibility and structural deformation
	Sample: P = 0.001 kbar, in air
	_database_code_amcsd 0001887
	7.124 7.856 5.577 89.99 101.15 105.95 P-1
	atom x y z Uiso
	Si1 .2963 .0649 .7067 .0040
	Si2 .2910 .3318 .1892 .0038
	Al1 .3254 .7042 .4582 .0047
	Al2 .2974 .6988 .9505 .0046
	Al3 .0997 .3861 .6405 .0045
	Al4 .1120 .9174 .1648 .0047
	O1 .1094 .1469 .1288 .0054
	O2 .1231 .6855 .1815 .0049
	O3 .2750 .4546 .9546 .0058
	O4 .2832 .9356 .9357 .0056
	O5 .1083 .1521 .6666 .0052
	O6 .1221 .6306 .6390 .0051
	O7 .2823 .4452 .4288 .0058
	O8 .2914 .9469 .4659 .0058
	O9 .5007 .2751 .2447 .0055
	O10 .5012 .2310 .7561 .0053
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	Kyanite
	Comodi P, Zanazzi P F, Poli S, Schmidt M W
	American Mineralogist 82 (1997) 452-459
	High-pressure behavior of kyanite: Compressibility and structural deformation
	Sample: P = 0.1 kbar
	_database_code_amcsd 0001888
	7.117 7.860 5.575 90.02 101.02 106.06 P-1
	atom x y z Uiso
	Si1 .297 .0651 .7070 .0052
	Si2 .292 .3321 .1893 .0053
	Al1 .323 .7038 .4582 .006
	Al2 .298 .6991 .9501 .0061
	Al3 .101 .3856 .6409 .0052
	Al4 .111 .9170 .1648 .0053
	O1 .104 .146 .128 .01
	O2 .130 .686 .184 .003
	O3 .272 .454 .954 .004
	O4 .282 .935 .934 .006
	O5 .106 .150 .664 .004
	O6 .119 .629 .637 .005
	O7 .284 .445 .429 .009
	O8 .292 .948 .463 .005
	O9 .499 .277 .245 .008
	O10 .494 .231 .753 .005
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	Kyanite
	Comodi P, Zanazzi P F, Poli S, Schmidt M W
	American Mineralogist 82 (1997) 452-459
	High-pressure behavior of kyanite: Compressibility and structural deformation
	Sample: P = 25.4 kbar
	_database_code_amcsd 0001889
	7.079 7.824 5.547 90.13 101.00 105.98 P-1
	atom x y z Uiso
	Si1 .298 .0660 .7073 .0025
	Si2 .292 .3316 .1895 .0031
	Al1 .326 .7043 .4592 .0037
	Al2 .299 .6992 .9506 .0045
	Al3 .103 .3866 .6403 .0036
	Al4 .112 .9181 .1652 .0037
	O1 .108 .148 .132 .006
	O2 .129 .687 .184 .003
	O3 .272 .455 .956 .004
	O4 .283 .936 .936 .004
	O5 .110 .151 .665 .008
	O6 .118 .631 .638 .004
	O7 .285 .446 .429 .004
	O8 .292 .947 .465 .006
	O9 .499 .275 .245 .004
	O10 .498 .232 .754 .004
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	Kyanite
	Comodi P, Zanazzi P F, Poli S, Schmidt M W
	American Mineralogist 82 (1997) 452-459
	High-pressure behavior of kyanite: Compressibility and structural deformation
	Sample: P = 37 kbar
	_database_code_amcsd 0001890
	7.065 7.805 5.537 90.12 101.08 105.86 P-1
	atom x y z Uiso
	Si1 .299 .0660 .7080 .0034
	Si2 .293 .3319 .1892 .0026
	Al1 .328 .7051 .4600 .0055
	Al2 .297 .6989 .9495 .0040
	Al3 .102 .3867 .6409 .0041
	Al4 .113 .9184 .1653 .0053
	O1 .109 .148 .130 .011
	O2 .128 .685 .181 .003
	O3 .276 .454 .951 .005
	O4 .283 .933 .935 .008
	O5 .113 .152 .666 .002
	O6 .115 .629 .638 .012
	O7 .284 .444 .429 .012
	O8 .292 .946 .465 .004
	O9 .504 .275 .245 .010
	O10 .499 .232 .753 .001
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	Kyanite
	Comodi P, Zanazzi P F, Poli S, Schmidt M W
	American Mineralogist 82 (1997) 452-459
	High-pressure behavior of kyanite: Compressibility and structural deformation
	Sample: P = 47 kbar
	_database_code_amcsd 0001891
	7.063 7.784 5.524 90.13 101.16 105.85 P-1
	atom x y z Uiso
	Si1 .298 .0655 .7069 .003
	Si2 .294 .3325 .1897 .003
	Al1 .326 .705 .458 .006
	Al2 .295 .6989 .950 .006
	Al3 .102 .3879 .641 .000
	Al4 .110 .9144 .163 .001
	O1 .119 .150 .134 .002
	O2 .116 .680 .181 .001
	O3 .280 .455 .953 .002
	O4 .278 .934 .937 .000
	O5 .119 .155 .667 .002
	O6 .121 .633 .640 .001
	O7 .287 .447 .429 .000
	O8 .291 .946 .462 .003
	O9 .511 .273 .247 .005
	O10 .511 .237 .758 .005
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	Tetra-ferri-annite
	Comodi P, Zanazzi P F, Weiss Z, Rieder M, Drabek M
	American Mineralogist 84 (1999) 325-332
	"Cs-tetra-ferri-annite:" High-pressure and high-temperature behavior of a
	potential nuclear waste disposal phase
	T = 23 deg C, P = .001 kbar, crystal 1
	_database_code_amcsd 0002202
	5.486 9.506 10.818 90 99.67 90 C2/m
	atom x y z occ Uiso
	Cs 0 .5 0 .89 .0221
	Fe1 0 0 .5 .0110
	Fe2 0 .3323 .5 .0099
	Si .0797 .1666 .2384 .76 .0111
	Fe .0797 .1666 .2384 .23 .0111
	Al .0797 .1666 .2384 .01 .0111
	O1 .0588 0 .1836 .029
	O2 .3117 .2496 .1824 .029
	O3 .1325 .1664 .3958 .0123
	O4 .1322 .5 .4018 .012
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	Tetra-ferri-annite
	Comodi P, Zanazzi P F, Weiss Z, Rieder M, Drabek M
	American Mineralogist 84 (1999) 325-332
	"Cs-tetra-ferri-annite:" High-pressure and high-temperature behavior of a
	potential nuclear waste disposal phase
	T = 23 deg C, P = 39.4 kbar, crystal 1
	_database_code_amcsd 0002203
	5.444 9.439 10.185 90 100.2 90 C2/m
	atom x y z occ Uiso
	Cs 0 .5 0 .89 .0165
	Fe1 0 0 .5 .010
	Fe2 0 .3327 .5 .0099
	Si .0753 .1666 .2252 .76 .0121
	Fe .0753 .1666 .2252 .23 .0121
	Al .0753 .1666 .2252 .01 .0121
	O1 .061 0 .173 .034
	O2 .306 .249 .169 .030
	O3 .131 .167 .394 .015
	O4 .131 .5 .392 .010
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	Tetra-ferri-annite
	Comodi P, Zanazzi P F, Weiss Z, Rieder M, Drabek M
	American Mineralogist 84 (1999) 325-332
	"Cs-tetra-ferri-annite:" High-pressure and high-temperature behavior of a
	potential nuclear waste disposal phase
	T = 23 deg C, crystal 2
	_database_code_amcsd 0002204
	5.480 9.498 10.820 90 99.76 90 C2/m
	atom x y z occ Uiso
	Cs 0 .5 0 .89 .0209
	Fe1 0 0 .5 .0088
	Fe2 0 .33192 .5 .0090
	Si .0796 .16662 .23820 .76 .0099
	Fe .0796 .16662 .23820 .23 .0099
	Al .0796 .16662 .23820 .01 .0099
	O1 .0610 0 .1838 .0272
	O2 .3119 .2501 .1844 .0287
	O3 .1326 .1662 .3962 .0118
	O4 .1325 .5 .4015 .0115
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	Tetra-ferri-annite
	Comodi P, Zanazzi P F, Weiss Z, Rieder M, Drabek M
	American Mineralogist 84 (1999) 325-332
	"Cs-tetra-ferri-annite:" High-pressure and high-temperature behavior of a
	potential nuclear waste disposal phase
	T = 296 deg C, crystal 2
	_database_code_amcsd 0002205
	5.480 9.500 10.907 90 99.60 90 C2/m
	atom x y z occ Uiso
	Cs 0 .5 0 .89 .0410
	Fe1 0 0 .5 .0195
	Fe2 0 .3319 .5 .0202
	Si .0793 .1662 .2393 .76 .0184
	Fe .0793 .1662 .2393 .23 .0184
	Al .0793 .1662 .2393 .01 .0184
	O1 .0615 0 .1849 .042
	O2 .3146 .2503 .1864 .041
	O3 .1325 .1667 .3965 .021
	O4 .1325 .5 .4008 .025
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	Tetra-ferri-annite
	Comodi P, Zanazzi P F, Weiss Z, Rieder M, Drabek M
	American Mineralogist 84 (1999) 325-332
	"Cs-tetra-ferri-annite:" High-pressure and high-temperature behavior of a
	potential nuclear waste disposal phase
	T = 435 deg C, crystal 2
	_database_code_amcsd 0002206
	5.476 9.502 10.954 90 99.54 90 C2/m
	atom x y z occ Uiso
	Cs 0 .5 0 .89 .0495
	Fe1 0 0 .5 .0251
	Fe2 0 .3326 .5 .0249
	Si .0793 .1667 .2398 .76 .0229
	Fe .0793 .1667 .2398 .23 .0229
	Al .0793 .1667 .2398 .01 .0229
	O1 .0633 0 .1870 .052
	O2 .3128 .2512 .1865 .047
	O3 .1303 .1672 .3961 .024
	O4 .1348 .5 .4016 .030
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	Tetra-ferri-annite
	Comodi P, Zanazzi P F, Weiss Z, Rieder M, Drabek M
	American Mineralogist 84 (1999) 325-332
	"Cs-tetra-ferri-annite:" High-pressure and high-temperature behavior of a
	potential nuclear waste disposal phase
	T = 23 deg C after heating, crystal 2
	_database_code_amcsd 0002207
	5.452 9.448 10.786 90 99.77 90 C2/m
	atom x y z occ Uiso
	Cs 0 .5 0 .89 .0243
	Fe1 0 0 .5 .0148
	Fe2 0 .3393 .5 .0151
	Si .0797 .1677 .2367 .76 .0142
	Fe .0797 .1677 .2367 .23 .0142
	Al .0797 .1677 .2367 .01 .0142
	O1 .0588 0 .1843 .032
	O2 .3130 .2483 .1812 .0324
	O3 .1337 .1719 .3961 .0161
	O4 .1373 .5 .4059 .0166
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	Tetraferriannite
	Comodi P, Zanazzi P F, Weiss Z, Rieder M, Drabek M
	American Mineralogist 84 (1999) 325-332
	"Cs-tetra-ferri-annite:" High-pressure and high-temperature behavior of a
	potential nuclear waste disposal phase
	T = 23 deg C, P = .001 kbar, crystal 1
	_database_code_amcsd 0002208
	5.486 9.506 10.818 90 99.67 90 C2/m
	atom x y z occ Uiso
	Cs 0 .5 0 .89 .0221
	Fe1 0 0 .5 .0110
	Fe2 0 .3323 .5 .0099
	Si .0797 .1666 .2384 .76 .0111
	Fe .0797 .1666 .2384 .23 .0111
	Al .0797 .1666 .2384 .01 .0111
	O1 .0588 0 .1836 .029
	O2 .3117 .2496 .1824 .029
	O3 .1325 .1664 .3958 .0123
	O4 .1322 .5 .4018 .012
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	Tetraferriannite
	Comodi P, Zanazzi P F, Weiss Z, Rieder M, Drabek M
	American Mineralogist 84 (1999) 325-332
	"Cs-tetra-ferri-annite:" High-pressure and high-temperature behavior of a
	potential nuclear waste disposal phase
	T = 23 deg C, P = 39.4 kbar, crystal 1
	_database_code_amcsd 0002209
	5.444 9.439 10.185 90 100.2 90 C2/m
	atom x y z occ Uiso
	Cs 0 .5 0 .89 .0165
	Fe1 0 0 .5 .010
	Fe2 0 .3327 .5 .0099
	Si .0753 .1666 .2252 .76 .0121
	Fe .0753 .1666 .2252 .23 .0121
	Al .0753 .1666 .2252 .01 .0121
	O1 .061 0 .173 .034
	O2 .306 .249 .169 .030
	O3 .131 .167 .394 .015
	O4 .131 .5 .392 .010
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	Tetraferriannite
	Comodi P, Zanazzi P F, Weiss Z, Rieder M, Drabek M
	American Mineralogist 84 (1999) 325-332
	"Cs-tetra-ferri-annite:" High-pressure and high-temperature behavior of a
	potential nuclear waste disposal phase
	T = 23 deg C, crystal 2
	_database_code_amcsd 0002210
	5.480 9.498 10.820 90 99.76 90 C2/m
	atom x y z occ Uiso
	Cs 0 .5 0 .89 .0209
	Fe1 0 0 .5 .0088
	Fe2 0 .33192 .5 .0090
	Si .0796 .16662 .23820 .76 .0099
	Fe .0796 .16662 .23820 .23 .0099
	Al .0796 .16662 .23820 .01 .0099
	O1 .0610 0 .1838 .0272
	O2 .3119 .2501 .1844 .0287
	O3 .1326 .1662 .3962 .0118
	O4 .1325 .5 .4015 .0115
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	Tetraferriannite
	Comodi P, Zanazzi P F, Weiss Z, Rieder M, Drabek M
	American Mineralogist 84 (1999) 325-332
	"Cs-tetra-ferri-annite:" High-pressure and high-temperature behavior of a
	potential nuclear waste disposal phase
	T = 296 deg C, crystal 2
	_database_code_amcsd 0002211
	5.480 9.500 10.907 90 99.60 90 C2/m
	atom x y z occ Uiso
	Cs 0 .5 0 .89 .0410
	Fe1 0 0 .5 .0195
	Fe2 0 .3319 .5 .0202
	Si .0793 .1662 .2393 .76 .0184
	Fe .0793 .1662 .2393 .23 .0184
	Al .0793 .1662 .2393 .01 .0184
	O1 .0615 0 .1849 .042
	O2 .3146 .2503 .1864 .041
	O3 .1325 .1667 .3965 .021
	O4 .1325 .5 .4008 .025
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	Tetraferriannite
	Comodi P, Zanazzi P F, Weiss Z, Rieder M, Drabek M
	American Mineralogist 84 (1999) 325-332
	"Cs-tetra-ferri-annite:" High-pressure and high-temperature behavior of a
	potential nuclear waste disposal phase
	T = 435 deg C, crystal 2
	_database_code_amcsd 0002212
	5.476 9.502 10.954 90 99.54 90 C2/m
	atom x y z occ Uiso
	Cs 0 .5 0 .89 .0495
	Fe1 0 0 .5 .0251
	Fe2 0 .3326 .5 .0249
	Si .0793 .1667 .2398 .76 .0229
	Fe .0793 .1667 .2398 .23 .0229
	Al .0793 .1667 .2398 .01 .0229
	O1 .0633 0 .1870 .052
	O2 .3128 .2512 .1865 .047
	O3 .1303 .1672 .3961 .024
	O4 .1348 .5 .4016 .030
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	Tetraferriannite
	Comodi P, Zanazzi P F, Weiss Z, Rieder M, Drabek M
	American Mineralogist 84 (1999) 325-332
	"Cs-tetra-ferri-annite:" High-pressure and high-temperature behavior of a
	potential nuclear waste disposal phase
	T = 23 deg C after heating, crystal 2
	_database_code_amcsd 0002213
	5.452 9.448 10.786 90 99.77 90 C2/m
	atom x y z occ Uiso
	Cs 0 .5 0 .89 .0243
	Fe1 0 0 .5 .0148
	Fe2 0 .3393 .5 .0151
	Si .0797 .1677 .2367 .76 .0142
	Fe .0797 .1677 .2367 .23 .0142
	Al .0797 .1677 .2367 .01 .0142
	O1 .0588 0 .1843 .032
	O2 .3130 .2483 .1812 .0324
	O3 .1337 .1719 .3961 .0161
	O4 .1373 .5 .4059 .0166
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	Staurolite
	Comodi P, Montagnoli M, Zanazzi P F, Ballaran T B
	American Mineralogist 87 (2002) 1164-1171
	Isothermal compression of staurolite: A single-crystal study
	Sample: room pressure
	_database_code_amcsd 0002884
	7.886 16.659 5.671 90 90 90 Ccmm
	atom x y z occ Uiso
	SiT1 .13406 .1660 .25 .94 .0072
	AlT1 .13406 .1660 .25 .06 .0072
	FeT2 .3925 0 .25 .84 .0173
	LiT2 .3925 0 .25 .03 .0173
	ZnT2 .3925 0 .25 .01 .0173
	MnT2 .3925 0 .25 .01 .0173
	AlM1 .5 .1752 0 .97 .0077
	FeM1 .5 .1752 0 .01 .0077
	MgM1 .5 .1752 0 .02 .0077
	AlM2 .2633 .4105 .25 .97 .0086
	FeM2 .2633 .4105 .25 .01 .0086
	MgM2 .2633 .4105 .25 .02 .0086
	AlM3 0 0 0 .87 .008
	MgM3 0 0 0 .13 .008
	FeM4 .5 0 0 .84 .02
	ZnM4 .5 0 0 .01 .02
	LiM4 .5 0 0 .03 .02
	MnM4 .5 0 0 .01 .02
	O1 .2349 0 .9658 .0105
	O2 .2550 .1613 .0153 .0084
	O3 .0016 .0891 .25 .0107
	O4 .0213 .2492 .25 .0086
	O5 .5268 .1001 .25 .0083
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	Staurolite
	Comodi P, Montagnoli M, Zanazzi P F, Ballaran T B
	American Mineralogist 87 (2002) 1164-1171
	Isothermal compression of staurolite: A single-crystal study
	Sample: P = 2.48 GPa
	_database_code_amcsd 0002885
	7.848 16.580 5.641 90 90 90 Ccmm
	atom x y z occ Uiso
	SiT1 .1333 .1665 .25 .94 .0061
	AlT1 .1333 .1665 .25 .06 .0061
	FeT2 .3927 0 .25 .84 .021
	LiT2 .3927 0 .25 .03 .021
	ZnT2 .3927 0 .25 .01 .021
	MnT2 .3927 0 .25 .01 .021
	AlM1 .5 .1755 0 .97 .0047
	FeM1 .5 .1755 0 .01 .0047
	MgM1 .5 .1755 0 .02 .0047
	AlM2 .2636 .4099 .25 .97 .007
	FeM2 .2636 .4099 .25 .01 .007
	MgM2 .2636 .4099 .25 .02 .007
	AlM3 0 0 0 .87 .008
	MgM3 0 0 0 .13 .008
	FeM4 .5 0 0 .84 .001
	ZnM4 .5 0 0 .01 .001
	LiM4 .5 0 0 .03 .001
	MnM4 .5 0 0 .01 .001
	O1 .2342 0 .966 .009
	O2 .2544 .1623 .015 .005
	O3 .0021 .0892 .25 .005
	O4 .0219 .2489 .25 .004
	O5 .5263 .1010 .25 .006
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	Staurolite
	Comodi P, Montagnoli M, Zanazzi P F, Ballaran T B
	American Mineralogist 87 (2002) 1164-1171
	Isothermal compression of staurolite: A single-crystal study
	Sample: P = 4.15 GPa
	_database_code_amcsd 0002886
	7.820 16.510 5.626 90 90 90 Ccmm
	atom x y z occ Uiso
	SiT1 .1339 .1661 .25 .94 .0071
	AlT1 .1339 .1661 .25 .06 .0071
	FeT2 .3925 0 .25 .84 .021
	LiT2 .3925 0 .25 .03 .021
	ZnT2 .3925 0 .25 .01 .021
	MnT2 .3925 0 .25 .01 .021
	AlM1 .5 .1757 0 .97 .006
	FeM1 .5 .1757 0 .01 .006
	MgM1 .5 .1757 0 .02 .006
	AlM2 .2636 .4100 .25 .97 .010
	FeM2 .2636 .4100 .25 .01 .010
	MgM2 .2636 .4100 .25 .02 .010
	AlM3 0 0 0 .87 .005
	MgM3 0 0 0 .13 .005
	FeM4 .5 0 0 .84 .005
	ZnM4 .5 0 0 .01 .005
	LiM4 .5 0 0 .03 .005
	MnM4 .5 0 0 .01 .005
	O1 .235 0 .968 .012
	O2 .2540 .1603 .0147 .010
	O3 .002 .0889 .25 .009
	O4 .022 .2493 .25 .009
	O5 .5276 .1006 .25 .008
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	Staurolite
	Comodi P, Montagnoli M, Zanazzi P F, Ballaran T B
	American Mineralogist 87 (2002) 1164-1171
	Isothermal compression of staurolite: A single-crystal study
	Sample: P = 5.43 GPa
	_database_code_amcsd 0002887
	7.814 16.480 5.617 90 90 90 Ccmm
	atom x y z occ Uiso
	SiT1 .1342 .1667 .25 .94 .006
	AlT1 .1342 .1667 .25 .06 .006
	FeT2 .3926 0 .25 .84 .016
	LiT2 .3926 0 .25 .03 .016
	ZnT2 .3926 0 .25 .01 .016
	MnT2 .3926 0 .25 .01 .016
	AlM1 .5 .1757 0 .97 .008
	FeM1 .5 .1757 0 .01 .008
	MgM1 .5 .1757 0 .02 .008
	AlM2 .2631 .4103 .25 .97 .009
	FeM2 .2631 .4103 .25 .01 .009
	MgM2 .2631 .4103 .25 .02 .009
	AlM3 0 0 0 .87 .009
	MgM3 0 0 0 .13 .009
	FeM4 .5 0 0 .84 .06
	ZnM4 .5 0 0 .01 .06
	LiM4 .5 0 0 .03 .06
	MnM4 .5 0 0 .01 .06
	O1 .235 0 .968 .009
	O2 .2558 .1630 .014 .003
	O3 .001 .087 .25 .003
	O4 .018 .247 .25 .007
	O5 .527 .100 .25 .006
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	Staurolite
	Comodi P, Montagnoli M, Zanazzi P F, Ballaran T B
	American Mineralogist 87 (2002) 1164-1171
	Isothermal compression of staurolite: A single-crystal study
	Sample: P = 6.84 GPa
	_database_code_amcsd 0002888
	7.792 16.465 5.599 90 90 90 Ccmm
	atom x y z occ Uiso
	SiT1 .1335 .1668 .25 .94 .0046
	AlT1 .1335 .1668 .25 .06 .0046
	FeT2 .3935 0 .25 .84 .016
	LiT2 .3935 0 .25 .03 .016
	ZnT2 .3935 0 .25 .01 .016
	MnT2 .3935 0 .25 .01 .016
	AlM1 .5 .1760 0 .97 .008
	FeM1 .5 .1760 0 .01 .008
	MgM1 .5 .1760 0 .02 .008
	AlM2 .2638 .4105 .25 .97 .009
	FeM2 .2638 .4105 .25 .01 .009
	MgM2 .2638 .4105 .25 .02 .009
	AlM3 0 0 0 .87 .009
	MgM3 0 0 0 .13 .009
	FeM4 .5 0 0 .84 .04
	ZnM4 .5 0 0 .01 .04
	LiM4 .5 0 0 .03 .04
	MnM4 .5 0 0 .01 .04
	O1 .236 0 .969 .011
	O2 .2552 .1629 .014 .003
	O3 .0018 .087 .25 .003
	O4 .016 .246 .25 .005
	O5 .526 .099 .25 .004
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	Staurolite
	Comodi P, Montagnoli M, Zanazzi P F, Ballaran T B
	American Mineralogist 87 (2002) 1164-1171
	Isothermal compression of staurolite: A single-crystal study
	Sample: P = 8.74 GPa
	_database_code_amcsd 0002889
	7.779 16.416 5.586 90 90 90 Ccmm
	atom x y z occ Uiso
	SiT1 .1336 .1665 .25 .94 .0069
	AlT1 .1336 .1665 .25 .06 .0069
	FeT2 .3935 0 .25 .84 .018
	LiT2 .3935 0 .25 .03 .018
	ZnT2 .3935 0 .25 .01 .018
	MnT2 .3935 0 .25 .01 .018
	AlM1 .5 .1752 0 .97 .009
	FeM1 .5 .1752 0 .01 .009
	MgM1 .5 .1752 0 .02 .009
	AlM2 .2637 .4098 .25 .97 .0089
	FeM2 .2637 .4098 .25 .01 .0089
	MgM2 .2637 .4098 .25 .02 .0089
	AlM3 0 0 0 .87 .006
	MgM3 0 0 0 .13 .006
	FeM4 .5 0 0 .84 .001
	ZnM4 .5 0 0 .01 .001
	LiM4 .5 0 0 .03 .001
	MnM4 .5 0 0 .01 .001
	O1 .238 0 .970 .009
	O2 .2546 .1614 .0137 .007
	O3 .0019 .0870 .25 .003
	O4 .017 .2472 .25 .009
	O5 .5237 .098 .25 .007
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	Edingtonite
	Gatta G D, Ballaran T B, Comodi P, Zanazzi P F
	American Mineralogist 89 (2004) 633-639
	Isothermal equation of state and compressional behavior of tetragonal edingtonite
	Sample at P = 0.0001 GPa in air
	_database_code_amcsd 0003529
	9.5909 9.5909 6.5339 90 90 90 P-42_1m
	atom x y z occ Uiso
	Ba1 .5 .0 .64292 .79 .01583
	Ba2 .5 .0 .5938 .15 .0138
	SiT1 .0 .0 .0 .60 .00933
	AlT1 .0 .0 .0 .40 .00933
	SiT2 -.17347 .09318 .38107 .61 .00934
	AlT2 -.17347 .09318 .38107 .39 .00934
	O1 .17297 .32703 .62436 .01337
	O23 -.04481 .19643 .46501 .01664
	O45 -.13667 .03769 .14424 .01659
	Wat1 .17659 .32341 .1461 .79 .0310
	Wat2 .37786 .12214 -.0251 .98 .0581
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	Edingtonite
	Gatta G D, Ballaran T B, Comodi P, Zanazzi P F
	American Mineralogist 89 (2004) 633-639
	Isothermal equation of state and compressional behavior of tetragonal edingtonite
	Sample at P = 0.0001 GPa in diamond cell
	_database_code_amcsd 0003530
	9.5909 9.5909 6.5339 90 90 90 P-42_1m
	atom x y z occ Uiso
	Ba1 .5 .0 .6448 .76 .0193
	Ba2 .5 .0 .5938 .15 .0269
	SiT1 .0 .0 .0 .60 .0148
	AlT1 .0 .0 .0 .40 .0148
	SiT2 -.17337 .09321 .38132 .61 .01698
	AlT2 -.17337 .09321 .38132 .39 .01698
	O1 .17285 .32715 .6195 .0209
	O23 -.04456 .1945 .4665 .0227
	O45 -.1364 .03823 .1456 .0219
	Wat1 .1786 .3213 .1405 .74 .0376
	Wat2 .3740 .1259 -.0192 .92 .066
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	Edingtonite
	Gatta G D, Ballaran T B, Comodi P, Zanazzi P F
	American Mineralogist 89 (2004) 633-639
	Isothermal equation of state and compressional behavior of tetragonal edingtonite
	Sample at P = 2.285 GPa
	_database_code_amcsd 0003531
	9.4669 9.4669 6.4765 90 90 90 P-42_1m
	atom x y z occ Uiso
	Ba1 .5 .0 .64407 .84 .0156
	Ba2 .5 .0 .599 .04 .035
	SiT1 .0 .0 .0 .60 .0185
	AlT1 .0 .0 .0 .40 .0185
	SiT2 -.17650 .08882 .38125 .61 .01860
	AlT2 -.17650 .08882 .38125 .39 .01860
	O1 .16745 .33255 .6277 .0179
	O23 -.05014 .19435 .4589 .0229
	O45 -.14302 .03088 .1435 .0242
	Wat1 .1793 .3206 .1552 .74 .0160
	Wat2 .3774 .1225 -.0136 .92 .0499
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	Edingtonite
	Gatta G D, Ballaran T B, Comodi P, Zanazzi P F
	American Mineralogist 89 (2004) 633-639
	Isothermal equation of state and compressional behavior of tetragonal edingtonite
	Sample at P = 4.611 GPa
	_database_code_amcsd 0003532
	9.3466 9.3466 6.42705 90 90 90 P-42_1m
	atom x y z occ Uiso
	Ba1 .5 .0 .64515 .89 .01287
	SiT1 .0 .0 .0 .60 .0170
	AlT1 .0 .0 .0 .40 .0170
	SiT2 -.17921 .08614 .38026 .61 .0139
	AlT2 -.17921 .08614 .38026 .39 .0139
	O1 .1588 .3411 .6303 .0153
	O23 -.0508 .1909 .4544 .0236
	O45 -.1480 .0230 .1438 .0203
	Wat1 .1851 .3148 .1613 .74 .0106
	Wat2 .3757 .1243 -.0170 .92 .0446
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	Phlogopite
	Comodi P, Fumagalli P, Montagnoli M, Zanazzi P F
	American Mineralogist 89 (2004) 647-653
	A single-crystal study on the pressure behavior of phlogopite
	and petrological implications
	P = 0.0001 GPa
	_database_code_amcsd 0003534
	5.337 9.240 10.237 90 100.02 90 C2/m
	atom x y z occ Uiso
	K 0 0 0 .91 .030
	Ba 0 0 0 .03 .030
	Na 0 0 0 .02 .030
	SiT .5743 .1671 .225 .68 .0068
	AlT .5743 .1671 .225 .32 .0068
	MgM1 0 1/2 1/2 .72 .0068
	FeM1 0 1/2 1/2 .28 .0068
	MgM2 0 .8352 1/2 .73 .0045
	FeM2 0 .8352 1/2 .27 .0045
	O1 .831 .2264 .169 .021
	O2 .507 0 .167 .023
	O3 .631 .1674 .393 .004
	O4 .129 0 .389 .05 .009
	F4 .129 0 .389 .09 .009
	OH4 .129 0 .389 .86 .009
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	Phlogopite
	Comodi P, Fumagalli P, Montagnoli M, Zanazzi P F
	American Mineralogist 89 (2004) 647-653
	A single-crystal study on the pressure behavior of phlogopite
	and petrological implications
	P = 1.2 GPa
	_database_code_amcsd 0003535
	5.318 9.210 10.10 90 100.12 90 C2/m
	atom x y z occ Uiso
	K 0 0 0 .91 .024
	Ba 0 0 0 .03 .024
	Na 0 0 0 .02 .024
	SiT .5747 .1668 .223 .68 .0130
	AlT .5747 .1668 .223 .32 .0130
	MgM1 0 1/2 1/2 .72 .0122
	FeM1 0 1/2 1/2 .28 .0122
	MgM2 0 .8361 1/2 .73 .0126
	FeM2 0 .8361 1/2 .27 .0126
	O1 .834 .2232 .169 .024
	O2 .502 0 .167 .025
	O3 .630 .1663 .391 .020
	O4 .128 0 .391 .05 .021
	F4 .128 0 .391 .09 .021
	OH4 .128 0 .391 .86 .021
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	Phlogopite
	Comodi P, Fumagalli P, Montagnoli M, Zanazzi P F
	American Mineralogist 89 (2004) 647-653
	A single-crystal study on the pressure behavior of phlogopite
	and petrological implications
	P = 3.2 GPa
	_database_code_amcsd 0003536
	5.291 9.160 9.90 90 100.3 90 C2/m
	atom x y z occ Uiso
	K 0 0 0 .91 .017
	Ba 0 0 0 .03 .017
	Na 0 0 0 .02 .017
	SiT .5725 .1672 .2177 .68 .0071
	AlT .5725 .1672 .2177 .32 .0071
	MgM1 0 1/2 1/2 .72 .0062
	FeM1 0 1/2 1/2 .28 .0062
	MgM2 0 .8365 1/2 .73 .0066
	FeM2 0 .8365 1/2 .27 .0066
	O1 .834 .2208 .160 .017
	O2 .494 0 .158 .016
	O3 .630 .1670 .391 .008
	O4 .126 0 .383 .05 .016
	F4 .126 0 .383 .09 .016
	OH4 .126 0 .383 .86 .016
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	Phlogopite
	Comodi P, Fumagalli P, Montagnoli M, Zanazzi P F
	American Mineralogist 89 (2004) 647-653
	A single-crystal study on the pressure behavior of phlogopite
	and petrological implications
	P = 5.0 GPa
	_database_code_amcsd 0003537
	5.271 9.130 9.78 90 100.3 90 C2/m
	atom x y z occ Uiso
	K 0 0 0 .91 .0179
	Ba 0 0 0 .03 .0179
	Na 0 0 0 .02 .0179
	SiT .5715 .1673 .2151 .68 .0108
	AlT .5715 .1673 .2151 .32 .0108
	MgM1 0 1/2 1/2 .72 .0085
	FeM1 0 1/2 1/2 .28 .0085
	MgM2 0 .8366 1/2 .73 .0100
	FeM2 0 .8366 1/2 .27 .0100
	O1 .834 .2134 .158 .021
	O2 .490 0 .156 .022
	O3 .629 .1675 .388 .013
	O4 .128 0 .387 .05 .014
	F4 .128 0 .387 .09 .014
	OH4 .128 0 .387 .86 .014
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	Phlogopite
	Comodi P, Fumagalli P, Montagnoli M, Zanazzi P F
	American Mineralogist 89 (2004) 647-653
	A single-crystal study on the pressure behavior of phlogopite
	and petrological implications
	P = 6.0 GPa
	_database_code_amcsd 0003538
	5.256 9.105 9.71 90 100.4 90 C2/m
	atom x y z occ Uiso
	K 0 0 0 .91 .0141
	Ba 0 0 0 .03 .0141
	Na 0 0 0 .02 .0141
	SiT .5720 .1668 .2160 .68 .0079
	AlT .5720 .1668 .2160 .32 .0079
	MgM1 0 1/2 1/2 .72 .0072
	FeM1 0 1/2 1/2 .28 .0072
	MgM2 0 .8369 1/2 .73 .0074
	FeM2 0 .8369 1/2 .27 .0074
	O1 .834 .2196 .154 .019
	O2 .488 0 .152 .019
	O3 .6317 .1674 .393 .011
	O4 .128 0 .387 .05 .010
	F4 .128 0 .387 .09 .010
	OH4 .128 0 .387 .86 .010
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	Levyne-Ca
	Gatta G D, Comodi P, Zanazzi P F, Ballaran T B
	American Mineralogist 90 (2005) 645-652
	Anomalous elastic behavior and high-pressure structural evolution of zeolite levyne
	Locality: Beech Creek, Grant County, Oregon
	P = .0001 GPa uncompressed
	_database_code_amcsd 0003750
	13.335 13.335 22.823 90 90 120 R-3m
	atom x y z occ Uiso
	Ca1 0 0 .1403 .77 .023
	Ca2 0 0 .2844 .23 .059
	K4 0 0 .431 .24 .14
	Na5 0 0 .5 .3 .005
	Si1 .0002 .2323 .07008 .637 .0149
	Al1 .0002 .2323 .07008 .363 .0149
	Si2 .2391 0 .5 .797 .0134
	Al2 .2391 0 .5 .203 .0134
	O1 .0349 .3500 .1081 .0323
	O2 .0915 -.0915 .0835 .028
	O3 .1288 -.1288 -.0919 .030
	O4 .2630 0 0 .033
	O5 .2225 -.2225 .1796 .031
	Wat1 .1533 .0766 .2107 .059
	Wat2 .1218 .243 .2854 .159
	Wat3 .158 .079 .3496 .173
	Wat4 .210 .421 .287 .13 .04
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	Levyne-Ca
	Gatta G D, Comodi P, Zanazzi P F, Ballaran T B
	American Mineralogist 90 (2005) 645-652
	Anomalous elastic behavior and high-pressure structural evolution of zeolite levyne
	Locality: Beech Creek, Grant County, Oregon
	P = .79 GPa
	_database_code_amcsd 0003751
	13.196 13.196 22.895 90 90 120 R-3m
	atom x y z occ Uiso
	Ca1 0 0 .136 .65 .026
	Ca2 0 0 .280 .49 .04
	K4 0 0 .437 .28 .01
	Na5 0 0 .5 .4 .08
	Si1 .0004 .2347 .0678 .637 .012
	Al1 .0004 .2347 .0678 .363 .012
	Si2 .2422 0 .5 .797 .006
	Al2 .2422 0 .5 .203 .006
	O1 .028 .348 .1085 .043
	O2 .0976 -.0975 .078 .041
	O3 .1281 -.1281 -.086 .033
	O4 .273 0 0 .029
	O5 .2196 -.2196 .1743 .014
	Wat1 .152 .076 .201 .042
	Wat2 .119 .239 .285 .08
	Wat3 .156 .078 .354 .07
	Wat4 .219 .438 .286 .13 .01
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	Levyne-Ca
	Gatta G D, Comodi P, Zanazzi P F, Ballaran T B
	American Mineralogist 90 (2005) 645-652
	Anomalous elastic behavior and high-pressure structural evolution of zeolite levyne
	Locality: Beech Creek, Grant County, Oregon
	P = 3.0 GPa
	_database_code_amcsd 0003752
	13.000 13.000 22.676 90 90 120 R-3m
	atom x y z occ Uiso
	Ca1 0 0 .134 .64 .027
	Ca2 0 0 .276 .64 .033
	K4 0 0 .422 .28 .01
	Na5 0 0 .5 .5 .04
	Si1 .0005 .2365 .0668 .637 .013
	Al1 .0005 .2365 .0668 .363 .013
	Si2 .2438 0 .5 .797 .008
	Al2 .2438 0 .5 .203 .008
	O1 .024 .346 .1092 .079
	O2 .1004 -.1004 .077 .053
	O3 .1269 -.1269 -.083 .039
	O4 .274 0 0 .038
	O5 .2182 -.2182 .1719 .017
	Wat1 .153 .0763 .202 .021
	Wat2 .118 .237 .291 .048
	Wat3 .158 .079 .355 .07
	Wat4 .228 .456 .267 .12 .02
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	Levyne-Ca
	Gatta G D, Comodi P, Zanazzi P F, Ballaran T B
	American Mineralogist 90 (2005) 645-652
	Anomalous elastic behavior and high-pressure structural evolution of zeolite levyne
	Locality: Beech Creek, Grant County, Oregon
	P = .0001 GPa decompressed
	_database_code_amcsd 0003753
	13.327 13.327 22.861 90 90 120 R-3m
	atom x y z occ Uiso
	Ca1 0 0 .1364 .77 .031
	Ca2 0 0 .2815 .31 .056
	K4 0 0 .444 .25 .066
	Na5 0 0 .5 .1 .01
	Si1 -.0003 .2335 .06896 .637 .0160
	Al1 -.0003 .2335 .06896 .363 .0160
	Si2 .2399 0 .5 .797 .0145
	Al2 .2399 0 .5 .203 .0145
	O1 .0334 .3500 .1080 .035
	O2 .0925 -.0925 .0816 .032
	O3 .1285 -.1285 -.0899 .035
	O4 .2687 0 0 .034
	O5 .2219 -.2219 .1783 .034
	Wat1 .1528 .0764 .2093 .060
	Wat2 .1207 .241 .2866 .133
	Wat3 .156 .078 .3523 .142
	Wat4 .210 .420 .2871 .24 .028
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	Mg3Si4O10(OH)2*H2O
	Comodi P, Fumagalli P, Nazzareni S, Zanazzi P F
	American Mineralogist 90 (2005) 1012-1016
	The 10 A phase: Crystal structure from single-crystal X-ray data
	_database_code_amcsd 0003790
	5.323 9.203 10.216 90 99.98 90 C2/m
	atom x y z Uiso
	Mg1 0 .5 .5 .018
	Mg2 0 .8335 .5 .020
	Si .5768 .1666 .2305 .018
	O1 .8089 .2487 .1751 .022
	O2 .5571 0 .1755 .021
	O3 .6291 .1674 .3901 .015
	OH4 .1325 0 .3947 .016
	Wat5 0 0 0 .099
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	Clinochlore
	Zanazzi P F, Montagnoli M, Nazzareni S, Comodi P
	American Mineralogist 91 (2006) 1871-1878
	Structural effects of pressure on chlorite: A single-crystal study
	Locality: Alpe Reguzzolo, Val Malenco, Italy
	Sample: P = .0001 GPa
	_database_code_amcsd 0004250
	5.327 9.233 14.381 90.2 97.2 89.97 C-1
	atom x y z occ Uiso
	MgM1 0 0 0 .9 .0069
	FeM1 0 0 0 .1 .0069
	MgM2 .0009 .33362 0 .9 .0070
	FeM2 .0009 .33362 0 .1 .0070
	MgM3 -.0002 .16677 .5 .9 .0073
	FeM3 -.0002 .16677 .5 .1 .0073
	AlM4 0 .5 .5 .0067
	Si1 .23108 .16723 .19144 .79 .0069
	Al1 .23108 .16723 .19144 .21 .0069
	Si2 .73088 .00056 .19143 .79 .0068
	Al2 .73088 .00056 .19143 .21 .0068
	O1 .1925 .1669 .07681 .0081
	O2 .6923 .0003 .07686 .0084
	O3 .2141 .3339 .23258 .0157
	O4 .5102 .0994 .23276 .0156
	O5 .0103 .0686 .23257 .0157
	Oh1 .6913 .3335 .07334 .0098
	Oh2 .1465 -.0003 .43043 .0155
	Oh3 .1418 .3345 .43035 .0157
	Oh4 .6419 .1651 .43078 .0144
	H1 .703 .337 .132 .054
	H2 .122 .001 .374 .054
	H3 .121 .334 .375 .054
	H4 .607 .156 .377 .054
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	Clinochlore
	Zanazzi P F, Montagnoli M, Nazzareni S, Comodi P
	American Mineralogist 91 (2006) 1871-1878
	Structural effects of pressure on chlorite: A single-crystal study
	Locality: Alpe Reguzzolo, Val Malenco, Italy
	Sample: P = 1.83 GPa
	_database_code_amcsd 0004251
	5.298 9.183 14.23 90.22 97.21 89.95 C-1
	atom x y z occ Uiso
	MgM1 0 0 0 .9 .0045
	FeM1 0 0 0 .1 .0045
	MgM2 .0010 .3335 -.0010 .9 .0044
	FeM2 .0010 .3335 -.0010 .1 .0044
	MgM3 -.0006 .1667 1/2 .9 .0037
	FeM3 -.0006 .1667 1/2 .1 .0037
	AlM4 0 .5 .5 .0031
	Si1 .2310 .1670 .1915 .79 .0053
	Al1 .2310 .1670 .1915 .21 .0053
	Si2 .7311 .0005 .1931 .79 .0060
	Al2 .7311 .0005 .1931 .21 .0060
	O1 .1905 .1667 .077 .003
	O2 .6935 .0005 .076 .006
	O3 .2084 .3336 .233 .014
	O4 .5137 .1028 .234 .016
	O5 .0131 .0656 .232 .016
	OH1 .6905 .3331 .077 .006
	OH2 .1450 -.0001 .427 .015
	OH3 .141 .3344 .428 .016
	OH4 .6409 .1649 .428 .012
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	Clinochlore
	Zanazzi P F, Montagnoli M, Nazzareni S, Comodi P
	American Mineralogist 91 (2006) 1871-1878
	Structural effects of pressure on chlorite: A single-crystal study
	Locality: Alpe Reguzzolo, Val Malenco, Italy
	Sample: P = 3.14 GPa
	_database_code_amcsd 0004252
	5.280 9.147 14.15 90.20 97.20 89.92 C-1
	atom x y z occ Uiso
	MgM1 0 0 0 .9 .0033
	FeM1 0 0 0 .1 .0033
	MgM2 0 .3336 -.0003 .9 .0033
	FeM2 0 .3336 -.0003 .1 .0033
	MgM3 -.0003 .1665 1/2 .9 .0031
	FeM3 -.0003 .1665 1/2 .1 .0031
	AlM4 0 .5 .5 .0024
	Si1 .2313 .1673 .1922 .79 .0045
	Al1 .2313 .1673 .1922 .21 .0045
	Si2 .7321 .0008 .1927 .79 .0044
	Al2 .7321 .0008 .1927 .21 .0044
	O1 .1908 .1667 .078 .004
	O2 .6921 .0009 .078 .003
	O3 .206 .3344 .235 .014
	O4 .5148 .1042 .234 .014
	O5 .0132 .0638 .236 .014
	OH1 .6921 .3331 .078 .005
	OH2 .1475 -.0007 .426 .012
	OH3 .140 .3349 .425 .014
	OH4 .6408 .1649 .426 .010
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	Clinochlore
	Zanazzi P F, Montagnoli M, Nazzareni S, Comodi P
	American Mineralogist 91 (2006) 1871-1878
	Structural effects of pressure on chlorite: A single-crystal study
	Locality: Alpe Reguzzolo, Val Malenco, Italy
	Sample: P = 4.25 GPa
	_database_code_amcsd 0004253
	5.2618 9.114 14.106 90.12 97.20 89.97 C-1
	atom x y z occ Uiso
	MgM1 0 0 0 .9 .005
	FeM1 0 0 0 .1 .005
	MgM2 0 .3329 -.0005 .9 .0062
	FeM2 0 .3329 -.0005 .1 .0062
	MgM3 -.0015 .1671 .4994 .9 .006
	FeM3 -.0015 .1671 .4994 .1 .006
	AlM4 0 .5 .5 .006
	Si1 .2300 .1673 .191 .79 .006
	Al1 .2300 .1673 .191 .21 .006
	Si2 .7304 .0005 .191 .79 .007
	Al2 .7304 .0005 .191 .21 .007
	O1 .192 .1661 .079 .012
	O2 .694 .0012 .080 .012
	O3 .200 .3339 .238 .015
	O4 .521 .1066 .238 .018
	O5 .019 .0620 .238 .016
	OH1 .697 .3323 .082 .006
	OH2 .143 -.0014 .424 .012
	OH3 .137 .3346 .422 .012
	OH4 .641 .1654 .422 .009
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	Clinochlore
	Zanazzi P F, Montagnoli M, Nazzareni S, Comodi P
	American Mineralogist 91 (2006) 1871-1878
	Structural effects of pressure on chlorite: A single-crystal study
	Locality: Alpe Reguzzolo, Val Malenco, Italy
	Sample: P = 4.85 GPa
	_database_code_amcsd 0004254
	5.252 9.106 14.11 90.1 97.3 89.93 C-1
	atom x y z occ Uiso
	MgM1 0 0 0 .9 .005
	FeM1 0 0 0 .1 .005
	MgM2 0 .3331 -.0003 .9 .0069
	FeM2 0 .3331 -.0003 .1 .0069
	MgM3 -.0005 .1671 .4995 .9 .0048
	FeM3 -.0005 .1671 .4995 .1 .0048
	AlM4 0 .5 .5 .004
	Si1 .2312 .1677 .191 .006
	Al1 .2312 .1677 .191 .006
	Si2 .7312 .0007 .191 .009
	Al2 .7312 .0007 .191 .009
	O1 .189 .1665 .077 .020
	O2 .695 .0002 .082 .015
	O3 .200 .3339 .235 .020
	O4 .522 .1071 .239 .018
	O5 .021 .0620 .240 .017
	OH1 .700 .3327 .087 .006
	OH2 .142 -.0005 .418 .015
	OH3 .139 .3338 .420 .016
	OH4 .641 .1661 .421 .010
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	Chlorite
	Zanazzi P F, Montagnoli M, Nazzareni S, Comodi P
	American Mineralogist 92 (2007) 655-661
	Structural effects of pressure on monoclinic chlorite: a single-crystal study
	Locality: Alpe Raguzzolo, Val Malenco, Italy
	Sample: P = 0.0001 GPa
	_database_code_amcsd 0004284
	5.3363 9.240 14.37 90 96.93 90 C2/m
	atom x y z occ Uiso
	MgM1 0 0 0 .764 .0073
	FeM1 0 0 0 .085 .0073
	AlM1 0 0 0 .151 .0073
	MgM2 0 .33269 0 .764 .0074
	FeM2 0 .33269 0 .085 .0074
	AlM2 0 .33269 0 .151 .0074
	MgM3 0 .16654 .5 .764 .0076
	FeM3 0 .16654 .5 .085 .0076
	AlM3 0 .16654 .5 .151 .0076
	MgM4 0 .5 .5 .764 .0064
	FeM4 0 .5 .5 .085 .0064
	AlM4 0 .5 .5 .151 .0064
	SiT .22844 .16673 .19152 .794 .0074
	AlT .22844 .16673 .19152 .206 .0074
	O1 .1914 .1666 .07678 .0087
	O2 .2100 0 .2328 .0163
	O3 .5070 .2344 .2327 .0161
	OH1 .1901 .5 .0734 .0099
	OH2 .1517 0 .4307 .0151
	OH3 .1407 .3368 .4304 .0160
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	Chlorite
	Zanazzi P F, Montagnoli M, Nazzareni S, Comodi P
	American Mineralogist 92 (2007) 655-661
	Structural effects of pressure on monoclinic chlorite: a single-crystal study
	Locality: Alpe Raguzzolo, Val Malenco, Italy
	Sample: P = 0.77 GPa
	_database_code_amcsd 0004285
	5.327 9.227 14.23 90 96.9 90 C2/m
	atom x y z occ Uiso
	MgM1 0 0 0 .764 .006
	FeM1 0 0 0 .085 .006
	AlM1 0 0 0 .151 .006
	MgM2 0 .3326 0 .764 .007
	FeM2 0 .3326 0 .085 .007
	AlM2 0 .3326 0 .151 .007
	MgM3 0 .1674 .5 .764 .006
	FeM3 0 .1674 .5 .085 .006
	AlM3 0 .1674 .5 .151 .006
	MgM4 0 .5 .5 .764 .006
	FeM4 0 .5 .5 .085 .006
	AlM4 0 .5 .5 .151 .006
	SiT .2297 .1667 .1933 .794 .010
	AlT .2297 .1667 .1933 .206 .010
	O1 .192 .1668 .078 .006
	O2 .209 0 .233 .014
	O3 .5077 .2339 .234 .015
	OH1 .192 .5 .072 .011
	OH2 .152 0 .425 .013
	OH3 .141 .3368 .427 .015
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	Chlorite
	Zanazzi P F, Montagnoli M, Nazzareni S, Comodi P
	American Mineralogist 92 (2007) 655-661
	Structural effects of pressure on monoclinic chlorite: a single-crystal study
	Locality: Alpe Raguzzolo, Val Malenco, Italy
	Sample: P = 1.52 GPa
	_database_code_amcsd 0004286
	5.304 9.190 14.20 90 96.9 90 C2/m
	atom x y z occ Uiso
	MgM1 0 0 0 .764 .008
	FeM1 0 0 0 .085 .008
	AlM1 0 0 0 .151 .008
	MgM2 0 .3328 0 .764 .007
	FeM2 0 .3328 0 .085 .007
	AlM2 0 .3328 0 .151 .007
	MgM3 0 .1677 .5 .764 .004
	FeM3 0 .1677 .5 .085 .004
	AlM3 0 .1677 .5 .151 .004
	MgM4 0 .5 .5 .764 .005
	FeM4 0 .5 .5 .085 .005
	AlM4 0 .5 .5 .151 .005
	SiT .2286 .1664 .1909 .794 .005
	AlT .2286 .1664 .1909 .206 .005
	O1 .190 .1671 .072 .011
	O2 .207 0 .234 .020
	O3 .509 .2327 .233 .017
	OH1 .189 .5 .072 .008
	OH2 .151 0 .425 .012
	OH3 .141 .3364 .425 .013
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	Chlorite
	Zanazzi P F, Montagnoli M, Nazzareni S, Comodi P
	American Mineralogist 92 (2007) 655-661
	Structural effects of pressure on monoclinic chlorite: a single-crystal study
	Locality: Alpe Raguzzolo, Val Malenco, Italy
	Sample: P = 2.28 GPa
	_database_code_amcsd 0004287
	5.293 9.168 14.19 90 96.79 90 C2/m
	atom x y z occ Uiso
	MgM1 0 0 0 .764 .006
	FeM1 0 0 0 .085 .006
	AlM1 0 0 0 .151 .006
	MgM2 0 .3333 0 .764 .005
	FeM2 0 .3333 0 .085 .005
	AlM2 0 .3333 0 .151 .005
	MgM3 0 .1669 .5 .764 .005
	FeM3 0 .1669 .5 .085 .005
	AlM3 0 .1669 .5 .151 .005
	MgM4 0 .5 .5 .764 .005
	FeM4 0 .5 .5 .085 .005
	AlM4 0 .5 .5 .151 .005
	SiT .2284 .1665 .1907 .794 .007
	AlT .2284 .1665 .1907 .206 .007
	O1 .191 .1671 .075 .009
	O2 .204 0 .233 .014
	O3 .511 .2321 .235 .015
	OH1 .188 .5 .073 .009
	OH2 .150 0 .425 .013
	OH3 .142 .3358 .426 .014
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	Chlorite
	Zanazzi P F, Montagnoli M, Nazzareni S, Comodi P
	American Mineralogist 92 (2007) 655-661
	Structural effects of pressure on monoclinic chlorite: a single-crystal study
	Locality: Alpe Raguzzolo, Val Malenco, Italy
	Sample: P = 3.66 GPa
	_database_code_amcsd 0004288
	5.270 9.132 14.11 90 96.77 90 C2/m
	atom x y z occ Uiso
	MgM1 0 0 0 .764 .005
	FeM1 0 0 0 .085 .005
	AlM1 0 0 0 .151 .005
	MgM2 0 .3335 0 .764 .006
	FeM2 0 .3335 0 .085 .006
	AlM2 0 .3335 0 .151 .006
	MgM3 0 .1667 .5 .764 .005
	FeM3 0 .1667 .5 .085 .005
	AlM3 0 .1667 .5 .151 .005
	MgM4 0 .5 .5 .764 .005
	FeM4 0 .5 .5 .085 .005
	AlM4 0 .5 .5 .151 .005
	SiT .2285 .1663 .1921 .794 .007
	AlT .2285 .1663 .1921 .206 .007
	O1 .192 .1672 .076 .008
	O2 .199 0 .233 .011
	O3 .514 .2290 .237 .019
	OH1 .190 .5 .075 .008
	OH2 .150 0 .425 .010
	OH3 .142 .3364 .425 .013
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	Chlorite
	Zanazzi P F, Montagnoli M, Nazzareni S, Comodi P
	American Mineralogist 92 (2007) 655-661
	Structural effects of pressure on monoclinic chlorite: a single-crystal study
	Locality: Alpe Raguzzolo, Val Malenco, Italy
	Sample: P = 4.52 GPa
	_database_code_amcsd 0004289
	5.252 9.103 14.08 90 96.71 90 C2/m
	atom x y z occ Uiso
	MgM1 0 0 0 .764 .006
	FeM1 0 0 0 .085 .006
	AlM1 0 0 0 .151 .006
	MgM2 0 .3334 0 .764 .006
	FeM2 0 .3334 0 .085 .006
	AlM2 0 .3334 0 .151 .006
	MgM3 0 .1672 .5 .764 .005
	FeM3 0 .1672 .5 .085 .005
	AlM3 0 .1672 .5 .151 .005
	MgM4 0 .5 .5 .764 .005
	FeM4 0 .5 .5 .085 .005
	AlM4 0 .5 .5 .151 .005
	SiT .2278 .1666 .1913 .794 .007
	AlT .2278 .1666 .1913 .206 .007
	O1 .192 .1675 .074 .008
	O2 .196 0 .231 .014
	O3 .514 .2283 .236 .018
	OH1 .189 .5 .075 .010
	OH2 .149 0 .423 .013
	OH3 .142 .3361 .426 .012
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	Chlorite
	Zanazzi P F, Montagnoli M, Nazzareni S, Comodi P
	American Mineralogist 92 (2007) 655-661
	Structural effects of pressure on monoclinic chlorite: a single-crystal study
	Locality: Alpe Raguzzolo, Val Malenco, Italy
	Sample: P = 5.47 GPa
	_database_code_amcsd 0004290
	5.237 9.078 14.00 90 96.64 90 C2/m
	atom x y z occ Uiso
	MgM1 0 0 0 .764 .008
	FeM1 0 0 0 .085 .008
	AlM1 0 0 0 .151 .008
	MgM2 0 .3336 0 .764 .008
	FeM2 0 .3336 0 .085 .008
	AlM2 0 .3336 0 .151 .008
	MgM3 0 .1659 .5 .764 .004
	FeM3 0 .1659 .5 .085 .004
	AlM3 0 .1659 .5 .151 .004
	MgM4 0 .5 .5 .764 .007
	FeM4 0 .5 .5 .085 .007
	AlM4 0 .5 .5 .151 .007
	SiT .229 .1670 .190 .794 .004
	AlT .229 .1670 .190 .206 .004
	O1 .186 .167 .071 .007
	O2 .198 0 .237 .014
	O3 .514 .225 .235 .020
	OH1 .192 .5 .077 .008
	OH2 .150 0 .423 .022
	OH3 .140 .338 .421 .014
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	CsAlSiO4
	Gatta G D, Rotiroti N, Zanazzi P F, Rieder M, Drabek M, Weiss Z, Klaska R
	American Mineralogist 93 (2008) 988-995
	Synthesis and crystal structure of the feldspathoid CsAlSiO4: An
	open-framework silicate and potential nuclear waste disposal phase
	Locality: Synthetic
	_database_code_amcsd 0004598
	9.414 5.435 8.875 90 90 90 Pc2_1n
	atom x y z Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
	Cs .20052 .50015 .50043 .01591 .0175 .0146 .0157 .0014 .00023 .00001
	Si .08469 .0004 .19052 .0047 .0056 .0034 .0052 -.0021 -.0005 .0018
	Al .41511 -.0036 .31650 .0041 .0047 .0023 .0053 .0006 -.0003 -.0008
	O1 .0877 -.0047 .0104 .0161 .032 .013 .0035 .003 .0017 .001
	O2 .0024 -.2413 .2502 .011 .015 .012 .007 -.005 -.007 .003
	O3 .0040 .2404 .2551 .020 .034 .013 .012 -.003 .008 .003
	O4 .2437 .0034 .2536 .0241 .010 .034 .028 .001 -.0056 -.009
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	Gypsum
	Comodi P, Nazzareni S, Zanazzi P F, Speziale S
	American Mineralogist 93 (2008) 1530-1537
	High-pressure behavior of gypsum: A single-crystal X-ray study
	Locality: Valle di Caramanico, Abruzzo, Italy
	Note: P = 0.0001 GPa
	_database_code_amcsd 0004651
	6.277 15.181 5.672 90 114.11 90 C2/c
	atom x y z Uiso
	Ca 0 .17050 .25 .0117
	S 0 .32727 .75 .0099
	O1 .08319 .27218 .59103 .0169
	O2 .19997 .38195 .91298 .0169
	OW -.20823 .06826 -.07831 .0241
	H1 -.258 .087 -.234 .033
	H2 -.244 .020 -.077 .044
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	Gypsum
	Comodi P, Nazzareni S, Zanazzi P F, Speziale S
	American Mineralogist 93 (2008) 1530-1537
	High-pressure behavior of gypsum: A single-crystal X-ray study
	Locality: Valle di Caramanico, Abruzzo, Italy
	Note: P = 0.25 GPa
	_database_code_amcsd 0004652
	6.282 15.175 5.673 90 114.13 90 C2/c
	atom x y z Uiso
	Ca 0 .1697 .25 .009
	S 0 .3285 .75 .007
	O1 .084 .272 .592 .012
	O2 .200 .383 .914 .013
	WatOW -.211 .066 -.081 .020
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	Gypsum
	Comodi P, Nazzareni S, Zanazzi P F, Speziale S
	American Mineralogist 93 (2008) 1530-1537
	High-pressure behavior of gypsum: A single-crystal X-ray study
	Locality: Valle di Caramanico, Abruzzo, Italy
	Note: P = 0.33 GPa
	_database_code_amcsd 0004653
	6.269 15.140 5.665 90 114.10 90 C2/c
	atom x y z Uiso
	Ca 0 .1709 .25 .011
	S 0 .3267 .75 .008
	O1 .085 .273 .591 .010
	O2 .200 .383 .916 .011
	WatOW -.209 .066 -.082 .026
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	Gypsum
	Comodi P, Nazzareni S, Zanazzi P F, Speziale S
	American Mineralogist 93 (2008) 1530-1537
	High-pressure behavior of gypsum: A single-crystal X-ray study
	Locality: Valle di Caramanico, Abruzzo, Italy
	Note: P = 0.56 GPa
	_database_code_amcsd 0004654
	6.263 15.163 5.662 90 114.24 90 C2/c
	atom x y z Uiso
	Ca 0 .1711 .25 .009
	S 0 .3288 .75 .006
	O1 .082 .276 .591 .010
	O2 .203 .387 .917 .012
	WatOW -.213 .069 -.082 .023
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	Gypsum
	Comodi P, Nazzareni S, Zanazzi P F, Speziale S
	American Mineralogist 93 (2008) 1530-1537
	High-pressure behavior of gypsum: A single-crystal X-ray study
	Locality: Valle di Caramanico, Abruzzo, Italy
	Note: P = 1.01 GPa
	_database_code_amcsd 0004655
	6.241 15.130 5.645 90 114.42 90 C2/c
	atom x y z Uiso
	Ca 0 .1696 .25 .010
	S 0 .3268 .75 .008
	O1 .084 .272 .590 .009
	O2 .200 .382 .915 .012
	WatOW -.213 .063 -.080 .020
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