Titanite
	Hawthorne F C, Groat L A, Raudsepp M, Ball N A, Kimata M, Spike F D, Gaba R,
	Halden N M, Lumpkin G R, Ewing R C, Greegor R B, Lytle F W, Ercit T S,
	Rossman G R, Wicks F J, Ramik R A, Sherriff B L, Fleet M E, McCammon C A
	American Mineralogist 76 (1991) 370-396
	Alpha-decay damage in titanite
	sample M28658 natural from Maevatanana, Malagasy Republic
	_database_code_amcsd 0001353
	6.549 8.695 7.060 90 113.87 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)
	Ca 0 .1677 .75 .0072 .0071 .0254 0 -.0005 0
	Ti 0 .5 0 .0047 .0081 .0178 -.0002 .0017 .0045
	Si 0 .1828 .25 .0042 .0059 .0070 0 .0019 0
	O1 0 .5714 .25 .0118 .0083 .0082 0 .0055 0
	O2 .1855 .0663 .4102 .0057 .0090 .0110 .0007 .0020 .0017
	O3 .1025 .2893 .1185 .0068 .0088 .0098 .0001 .0037 .0008
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	Titanite
	Hawthorne F C, Groat L A, Raudsepp M, Ball N A, Kimata M, Spike F D, Gaba R,
	Halden N M, Lumpkin G R, Ewing R C, Greegor R B, Lytle F W, Ercit T S,
	Rossman G R, Wicks F J, Ramik R A, Sherriff B L, Fleet M E, McCammon C A
	American Mineralogist 76 (1991) 370-396
	Alpha-decay damage in titanite
	sample M28658 annealed at 1090 C, from Maevatanana, Malagasy Republic
	_database_code_amcsd 0001354
	6.539 8.692 7.037 90 113.79 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)
	Ca 0 .1681 .75 .0070 .0055 .0233 0 -.0010 0
	Ti 0 .5 0 .0048 .0059 .0145 .0001 .0018 .0047
	Si 0 .1830 .25 .0046 .0034 .0055 0 .0017 0
	O1 0 .5706 .25 .0145 .0071 .0058 0 .0056 0
	O2 .1854 .0666 .4107 .0065 .0071 .0099 .0005 .0015 .0010
	O3 .1024 .2896 .1177 .0064 .0064 .0074 .0022 .0031 .0033
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	Titanite
	Hawthorne F C, Groat L A, Raudsepp M, Ball N A, Kimata M, Spike F D, Gaba R,
	Halden N M, Lumpkin G R, Ewing R C, Greegor R B, Lytle F W, Ercit T S,
	Rossman G R, Wicks F J, Ramik R A, Sherriff B L, Fleet M E, McCammon C A
	American Mineralogist 76 (1991) 370-396
	Alpha-decay damage in titanite
	sample E2312 natural, from Sebastapol Twp., Ontario
	_database_code_amcsd 0001355
	6.554 8.708 7.069 90 113.93 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)
	Ca 0 .1675 .75 .0090 .0072 .0309 0 -.0013 0
	Ti 0 .5 0 .0072 .0087 .0174 .0041 .0025 .0000
	Si 0 .1830 .25 .0065 .0064 .0078 0 .0025 0
	O1 0 .5719 .25 .0127 .0081 .0087 0 .0047 0
	O2 .1855 .0665 .4104 .0082 .0107 .0126 .0018 .0015 .0006
	O3 .1027 .2897 .1186 .0098 .0093 .0128 .0018 .0052 .0009
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	Titanite
	Hawthorne F C, Groat L A, Raudsepp M, Ball N A, Kimata M, Spike F D, Gaba R,
	Halden N M, Lumpkin G R, Ewing R C, Greegor R B, Lytle F W, Ercit T S,
	Rossman G R, Wicks F J, Ramik R A, Sherriff B L, Fleet M E, McCammon C A
	American Mineralogist 76 (1991) 370-396
	Alpha-decay damage in titanite
	sample E2312 annealed at 1090 C, from Sebastapol Twp., Ontario
	_database_code_amcsd 0001356
	6.547 8.695 7.059 90 113.94 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)
	Ca 0 .1673 .75 .0076 .0061 .0269 0 -.0005 0
	Ti 0 .5 0 .0047 .0064 .0152 .0044 .0021 -.0001
	Si 0 .1832 .25 .0052 .0050 .0069 0 .0024 0
	O1 0 .5717 .25 .0102 .0056 .0072 0 .0049 0
	O2 .1857 .0665 .4108 .0070 .0071 .0112 .0012 .0024 .0005
	O3 .1030 .2896 .1188 .0076 .0065 .0094 .0015 .0039 .0008
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	Titanite
	Hawthorne F C, Groat L A, Raudsepp M, Ball N A, Kimata M, Spike F D, Gaba R,
	Halden N M, Lumpkin G R, Ewing R C, Greegor R B, Lytle F W, Ercit T S,
	Rossman G R, Wicks F J, Ramik R A, Sherriff B L, Fleet M E, McCammon C A
	American Mineralogist 76 (1991) 370-396
	Alpha-decay damage in titanite
	sample M28173 natural, from Gjerstad, Norway
	_database_code_amcsd 0001357
	6.564 8.719 7.057 90 113.79 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)
	Ca 0 .1686 .75 .0105 .0086 .0336 0 -.0022 0
	Ti 0 .5 0 .0105 .0123 .0200 .0036 .0036 .0004
	Si 0 .1827 .25 .0094 .0084 .0102 0 .0036 0
	O1 0 .5717 .25 .0163 .0124 .0138 0 .0057 0
	O2 .1851 .0660 .4103 .0117 .0149 .0170 .0019 .0024 -.0004
	O3 .1033 .2895 .1188 .0130 .0130 .0169 .0022 .0060 .0016
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	Titanite
	Hawthorne F C, Groat L A, Raudsepp M, Ball N A, Kimata M, Spike F D, Gaba R,
	Halden N M, Lumpkin G R, Ewing R C, Greegor R B, Lytle F W, Ercit T S,
	Rossman G R, Wicks F J, Ramik R A, Sherriff B L, Fleet M E, McCammon C A
	American Mineralogist 76 (1991) 370-396
	Alpha-decay damage in titanite
	sample M28173 annealed at 1090 C, from Gjerstad, Norway
	_database_code_amcsd 0001358
	6.538 8.699 7.044 90 113.76 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)
	Ca 0 .1678 .75 .0061 .0058 .0240 0 -.0018 0
	Ti 0 .5 0 .0055 .0076 .0134 .0036 .0018 -.0001
	Si 0 .1828 .25 .0060 .0058 .0071 0 .0022 0
	O1 0 .5727 .25 .0111 .0089 .0065 0 .0035 0
	O2 .1850 .0658 .4113 .0084 .0105 .0170 .0021 .0025 .0011
	O3 .1035 .2892 .1187 .0104 .0084 .0169 .0027 .0059 .0010
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	Titanite
	Hawthorne F C, Groat L A, Raudsepp M, Ball N A, Kimata M, Spike F D, Gaba R,
	Halden N M, Lumpkin G R, Ewing R C, Greegor R B, Lytle F W, Ercit T S,
	Rossman G R, Wicks F J, Ramik R A, Sherriff B L, Fleet M E, McCammon C A
	American Mineralogist 76 (1991) 370-396
	Alpha-decay damage in titanite
	sample from Cardiff U Mine, Ontario, natural
	_database_code_amcsd 0001359
	6.607 8.775 7.110 90 114.08 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)
	Ca 0 .1687 .75 .0173 .0165 .0566 0 -.0041 0
	Ti 0 .5 0 .0202 .0245 .0405 .0049 .0056 .0015
	Si 0 .1835 .25 .0171 .0190 .0241 0 .0049 0
	O1 0 .5709 .25 .0227 .0218 .0283 0 .0061 0
	O2 .1859 .0664 .4094 .0217 .0274 .0316 .0026 .0039 -.0007
	O3 .1019 .2904 .1194 .0198 .0257 .0322 .0031 .0079 .0033
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	Titanite
	Hawthorne F C, Groat L A, Raudsepp M, Ball N A, Kimata M, Spike F D, Gaba R,
	Halden N M, Lumpkin G R, Ewing R C, Greegor R B, Lytle F W, Ercit T S,
	Rossman G R, Wicks F J, Ramik R A, Sherriff B L, Fleet M E, McCammon C A
	American Mineralogist 76 (1991) 370-396
	Alpha-decay damage in titanite
	sample from Cardiff U Mine, Ontario, annealed at 1090 C
	_database_code_amcsd 0001360
	6.530 8.677 7.048 90 113.91 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)
	Ca 0 .1669 .75 .0016 .0001 .0194 0 -.0033 0
	Ti 0 .5 0 .0039 .0053 .0144 -.0001 .0018 .0049
	Si 0 .1835 .25 .0023 .0010 .0024 0 .0016 0
	O1 0 .5725 .25 .0070 .0018 .0001 0 .0000 0
	O2 .1877 .0668 .4115 .0007 .0054 .0065 -.0009 .0000 .0010
	O3 .1034 .2904 .1186 .0032 .0019 .0059 .0012 .0023 .0015
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	Cubanite
	McCammon C A, Zhang J, Hazen R M, Finger L W
	American Mineralogist 77 (1992) 937-944
	High-pressure crystal chemistry of cubanite, CuFe2S3
	P = 0 GPa, in air
	_database_code_amcsd 0001533
	6.46 11.10 6.22 90 90 90 Pcmn
	atom x y z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3)
	Cu .5836 .25 .1227 .00951 .00325 .00829 0 0 0
	Fe .41479 .41293 .63664 .00553 .00174 .00627 -.00006 .00037 .00010
	S1 .5857 .25 .7577 .00586 .00179 .00663 0 0 0
	S2 .4116 .41545 .26703 .00617 .00198 .00618 -.00006 -.00043 -.00051
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	Cubanite
	McCammon C A, Zhang J, Hazen R M, Finger L W
	American Mineralogist 77 (1992) 937-944
	High-pressure crystal chemistry of cubanite, CuFe2S3
	P = 0 GPa, in the cell
	_database_code_amcsd 0001534
	6.455 11.102 6.226 90 90 90 Pcmn
	atom x y z Biso
	Cu .5827 .25 .1209 1.90
	Fe .4124 .4124 .6377 1.26
	S1 .596 .25 .7595 1.55
	S2 .4180 .4158 .2657 1.42
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	Cubanite
	McCammon C A, Zhang J, Hazen R M, Finger L W
	American Mineralogist 77 (1992) 937-944
	High-pressure crystal chemistry of cubanite, CuFe2S3
	P = 1.7 GPa
	_database_code_amcsd 0001535
	6.404 11.010 6.158 90 90 90 Pcmn
	atom x y z Biso
	Cu .5834 .25 .1168 2.06
	Fe .4118 .4127 .6335 1.50
	S1 .596 .25 .7556 1.43
	S2 .4124 .4151 .2621 1.66
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	Cubanite
	McCammon C A, Zhang J, Hazen R M, Finger L W
	American Mineralogist 77 (1992) 937-944
	High-pressure crystal chemistry of cubanite, CuFe2S3
	P = 3.6 GPa
	_database_code_amcsd 0001536
	6.344 10.919 6.098 90 90 90 Pcmn
	atom x y z Biso
	Cu .5831 .25 .1114 1.67
	Fe .4066 .4132 .6298 1.32
	S1 .611 .25 .7503 1.67
	S2 .4245 .4146 .2564 1.19
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	Bamfordite
	Birch W D, Pring A, McBriar E M, Gatehouse B M, McCammon C A
	American Mineralogist 83 (1998) 172-177
	Bamfordite, a new hydrated iron molybdenum oxyhydroxide from Queensland,
	Australia: Description and crystal chemistry
	_database_code_amcsd 0001962
	5.878 7.536 9.436 71.66 83.43 72.85 P-1
	atom x y z U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
	Mo1 .2370 .4809 .26057 .0060 .0057 .0056 -.0021 .0005 -.0003
	Mo2 .0943 .2340 .05694 .0091 .0058 .0068 -.0031 .0004 -.0002
	Fe1 -.0817 .8948 .4069 .0095 .0091 .0099 -.0027 .0011 -.0014
	O1 -.216 .1160 .5005 .006 .008 .013 -.001 -.002 -.004
	O2 -.401 .925 .3281 .014 .028 .010 -.009 -.002 -.003
	O3 .081 .6791 .3278 .022 .007 .016 -.003 .002 -.006
	O4 .530 .4586 .2840 .008 .013 .027 -.005 -.001 -.004
	O5 .170 .2863 .4072 .020 .010 .011 -.007 .006 .002
	O6 .338 .2860 .1252 .012 .009 .009 -.001 .000 -.002
	O7 .076 .4876 -.1364 .008 .007 .007 -.002 .002 .002
	O8 -.234 .3275 -.0392 .017 .011 .016 -.004 -.002 -.001
	O9 -.017 .091 .2212 .011 .017 .011 -.004 .001 -.002
	O10 .244 .081 -.0363 .017 .015 .014 -.001 .003 -.009
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	(Mg.95,Fe.05)SiO3
	Jephcoat A P, Hriljac J A, McCammon C A, O'Neill H St C, Rubie D C, Finger L W
	American Mineralogist 84 (1999) 214-220
	High-resolution synchrotron X-ray powder diffraction and Rietveld structure
	refinement of two (Mg.95,Fe.05)SiO3 perovskite samples synthesized under
	different oxygen fugacity conditions
	Sample PV-A
	_database_code_amcsd 0002090
	4.7839 4.9294 6.9000 90 90 90 Pbnm
	atom x y z occ Uiso
	Mg .5068 .5557 .25 .95 .0061
	Fe .5068 .5557 .25 .05 .0061
	Si .5 0 .5 .0042
	O1 .1032 .4614 .25 .0040
	O2 .1933 .2031 .5472 .0043
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	(Mg.95,Fe.05)SiO3
	Jephcoat A P, Hriljac J A, McCammon C A, O'Neill H St C, Rubie D C, Finger L W
	American Mineralogist 84 (1999) 214-220
	High-resolution synchrotron X-ray powder diffraction and Rietveld structure
	refinement of two (Mg.95,Fe.05)SiO3 perovskite samples synthesized under
	different oxygen fugacity conditions
	Sample PV-B
	_database_code_amcsd 0002091
	4.78517 4.93227 6.90484 90 90 90 Pbnm
	atom x y z occ Uiso
	Mg .5113 .5533 .25 .96 .0088
	Fe .5113 .5533 .25 .06 .0088
	Si .5 0 .5 .0048
	O1 .1030 .4650 .25 .0040
	O2 .1937 .2009 .5528 .0043
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	Cordierite
	Malcherek T, Domeneghetti M C, Tazzoli V, Ottolini L, McCammon C A, Carpenter M A
	American Mineralogist 86 (2001) 66-79
	Structural properties of ferromagnesian cordierites
	Sample: 1997-1 SE-India
	_database_code_amcsd 0002605
	17.0568 9.7154 9.3472 90 90 90 Cccm
	atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
	MgM .33743 0 .25 .992 .00625 .00522 .00607 .00745 0 0 -.00008
	FeM .33743 0 .25 .008 .00625 .00522 .00607 .00745 0 0 -.00008
	AlT11 .25 .25 .25015 .991 .00553 .00656 .00502 .00499 .00136 0 0
	FeT11 .25 .25 .25015 .009 .00553 .00656 .00502 .00499 .00136 0 0
	SiT16 0 .5 .25 .00448 .00371 .00561 .00412 0 0 0
	SiT21 .19266 .07779 0 .00405 .00428 .00351 .00436 .00028 0 0
	SiT23 .13516 -.23754 0 .00414 .00377 .00421 .00444 -.00059 0 0
	AlT26 .05091 .30795 0 .00440 .00358 .00488 .00472 .00051 0 0
	O11 .24743 -.10271 .35880 .00722 .00886 .00655 .00625 -.00073 .00279 -.00107
	O16 .06242 -.41629 .34900 .00711 .00573 .00903 .00657 -.00088 .00020 -.00312
	O13 -.17328 -.31056 .35852 .00731 .00789 .00773 .00630 .00127 -.00202 -.00221
	O26 .04309 -.24797 0 .01146 .00437 .01486 .01515 -.00198 0 0
	O21 .12243 .18464 0 .01089 .00839 .00916 .01514 .00508 0 0
	O23 .16455 -.07972 0 .01064 .01244 .00471 .01477 -.00266 0 0
	WatCh1 0 0 .25 .54 .193 .362 .134 .084 0 0 0
	NaCh2 0 0 0 .044 .029 .017 .025 .046 .003 0 0
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	Cordierite
	Malcherek T, Domeneghetti M C, Tazzoli V, Ottolini L, McCammon C A, Carpenter M A
	American Mineralogist 86 (2001) 66-79
	Structural properties of ferromagnesian cordierites
	Sample: 126231 Tanzania
	_database_code_amcsd 0002606
	17.0645 9.7281 9.3515 90 90 90 Cccm
	atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
	MgM .33736 0 .25 .917 .00639 .00543 .00592 .00782 0 0 -.00016
	FeM .33736 0 .25 .083 .00639 .00543 .00592 .00782 0 0 -.00016
	AlT11 .25 .25 .25020 .985 .00585 .00694 .00534 .00529 .00145 0 0
	FeT11 .25 .25 .25020 .015 .00585 .00694 .00534 .00529 .00145 0 0
	SiT16 0 .5 .25 .992 .00492 .00428 .00596 .00450 0 0 0
	FeT16 0 .5 .25 .008 .00492 .00428 .00596 .00450 0 0 0
	SiT21 .19258 .07786 0 .00421 .00451 .00355 .00457 .00025 0 0
	SiT23 .13513 -.23727 0 .00435 .00395 .00443 .00467 -.00055 0 0
	AlT26 .05091 .30800 0 .00453 .00388 .00489 .00481 .00046 0 0
	O11 .24727 -.10284 .35879 .00783 .00980 .00692 .00676 -.00046 .00322 -.00096
	O16 .06223 -.41618 .34898 .00748 .00634 .00913 .00696 -.00072 .00027 -.00314
	O13 -.17310 -.31010 .35851 .00800 .00805 .00859 .00735 .00131 -.00190 -.00240
	O26 .04303 -.24727 0 .01158 .00442 .01468 .01565 -.00236 0 0
	O21 .12227 .18445 0 .01156 .00934 .00969 .01564 .00528 0 0
	O23 .16444 -.07961 0 .01104 .01240 .00450 .01620 -.00292 0 0
	WatCh1 0 0 .25 .38 .161
	NaCh2 0 0 0 .084 .038 .038 .022 .053 0 0 0
	CCh1c 0 0 .25 .192 .031
	OCh1x .05953 0 .25 .192 .082
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	Cordierite
	Malcherek T, Domeneghetti M C, Tazzoli V, Ottolini L, McCammon C A, Carpenter M A
	American Mineralogist 86 (2001) 66-79
	Structural properties of ferromagnesian cordierites
	Sample: Zimbabwe
	_database_code_amcsd 0002607
	17.0807 9.7307 9.3427 90 90 90 Cccm
	atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
	MgM .33745 0 .25 .876 .00657 .00575 .00559 .00837 0 0 -.00009
	FeM .33745 0 .25 .124 .00657 .00575 .00559 .00837 0 0 -.00009
	AlT11 .25 .25 .25012 .982 .00600 .00738 .00503 .00560 .00127 0 0
	FeT11 .25 .25 .25012 .018 .00600 .00738 .00503 .00560 .00127 0 0
	SiT16 0 .5 .25 .00470 .00434 .00526 .00448 0 0 0
	SiT21 .19236 .07792 0 .00428 .00476 .00317 .00492 .00015 0 0
	SiT23 .13511 -.23720 0 .00436 .00416 .00385 .00506 -.00064 0 0
	AlT26 .05075 .30775 0 .00453 .00416 .00446 .00496 .00045 0 0
	O11 .24702 -.10287 .35867 .00782 .01023 .00631 .00693 -.00084 .00305 -.00113
	O16 .06219 -.41604 .34894 .00748 .00687 .00863 .00695 -.00100 .00019 -.00318
	O13 -.17324 -.30991 .35840 .00773 .00830 .00791 .00700 .00123 -.00196 -.00236
	O26 .04317 -.24805 0 .01142 .00459 .01426 .01542 -.00204 0 0
	O21 .12222 .18444 0 .01126 .00924 .00928 .01526 .00504 0 0
	O23 .16426 -.07955 0 .01093 .01268 .00471 .01542 -.00320 0 0
	WatCh1 0 0 .25 .39 .161 .298 .133 .052 0 0 0
	NaCh2 0 0 0 .052 .025 .021 .010 .044 -.003 0 0
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	Cordierite
	Malcherek T, Domeneghetti M C, Tazzoli V, Ottolini L, McCammon C A, Carpenter M A
	American Mineralogist 86 (2001) 66-79
	Structural properties of ferromagnesian cordierites
	Sample: 1960728, Orijarvi, Finland
	_database_code_amcsd 0002608
	17.0994 9.7358 9.3360 90 90 90 Cccm
	atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
	MgM .33750 0 .25 .802 .00647 .00534 .00578 .00830 0 0 -.00006
	FeM .33750 0 .25 .198 .00647 .00534 .00578 .00830 0 0 -.00006
	AlT11 .25 .25 .25009 .986 .00589 .00701 .00551 .00516 .00129 0 0
	FeT11 .25 .25 .25009 .014 .00589 .00701 .00551 .00516 .00129 0 0
	SiT16 0 .5 .25 .00483 .00427 .00568 .00456 0 0 0
	SiT21 .19217 .07803 0 .00431 .00448 .00364 .00481 .00034 0 0
	SiT23 .13511 -.23680 0 .00436 .00385 .00446 .00477 -.00062 0 0
	AlT26 .05062 .30761 0 .00460 .00390 .00473 .00518 .00048 0 0
	O11 .24680 -.10308 .35863 .00768 .00961 .00668 .00675 -.00057 .00306 -.00109
	O16 .06207 -.41588 .34889 .00767 .00641 .00900 .00759 -.00123 .00053 -.00326
	O13 -.17331 -.30949 .35834 .00768 .00797 .00850 .00659 .00141 -.00186 -.00213
	O26 .04329 -.24819 0 .01161 .00400 .01531 .01552 -.00219 0 0
	O21 .12211 .18473 0 .01148 .00873 .00923 .01647 .00520 0 0
	O23 .16429 -.07925 0 .01124 .01282 .00443 .01646 -.00260 0 0
	WatCh1 0 0 .25 .50 .246 .599 .094 .045 0 0 0
	NaCh2 0 0 0 .046 .039 .027 .032 .058 .007 0 0
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	Cordierite
	Malcherek T, Domeneghetti M C, Tazzoli V, Ottolini L, McCammon C A, Carpenter M A
	American Mineralogist 86 (2001) 66-79
	Structural properties of ferromagnesian cordierites
	Sample: 85131, Mt Bity, Madagaskar
	_database_code_amcsd 0002609
	17.0987 9.7388 9.3347 90 90 90 Cccm
	atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
	MgM .33746 0 .25 .807 .00652 .00541 .00571 .00843 0 0 -.00003
	FeM .33746 0 .25 .193 .00652 .00541 .00571 .00843 0 0 -.00003
	AlT11 .25 .25 .25009 .981 .00610 .00722 .00557 .00550 .00132 0 0
	FeT11 .25 .25 .25009 .019 .00610 .00722 .00557 .00550 .00132 0 0
	SiT16 0 .5 .25 .992 .00498 .00449 .00574 .00469 0 0 0
	FeT16 0 .5 .25 .008 .00498 .00449 .00574 .00469 0 0 0
	SiT21 .19213 .07807 0 .00426 .00444 .00343 .00491 .00022 0 0
	SiT23 .13511 -.23686 0 .00433 .00378 .00431 .00491 -.00060 0 0
	AlT26 .05064 .30764 0 .00455 .00384 .00477 .00503 .00057 0 0
	O11 .24677 -.10308 .35865 .00781 .00994 .00659 .00690 -.00061 .00318 -.00100
	O16 .06208 -.41594 .34889 .00768 .00671 .00907 .00725 -.00127 .00034 -.00338
	O13 -.17326 -.30947 .35835 .00776 .00818 .00812 .00699 .00133 -.00207 -.00238
	O26 .04321 -.24788 0 .01167 .00412 .01461 .01629 -.00206 0 0
	O21 .12197 .18448 0 .01145 .00902 .00926 .01608 .00543 0 0
	O23 .16417 -.07919 0 .01105 .01252 .00480 .01581 -.00288 0 0
	WatCh1 0 0 .25 .55 .195 .359 .154 .071 0 0 0
	NaCh2 0 0 0 .056 .037 .051 .016 .044 -.001 0 0
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	Cordierite
	Malcherek T, Domeneghetti M C, Tazzoli V, Ottolini L, McCammon C A, Carpenter M A
	American Mineralogist 86 (2001) 66-79
	Structural properties of ferromagnesian cordierites
	Sample: g13994, Dolny Bory , Czech Republic
	_database_code_amcsd 0002610
	17.2232 9.8261 9.2989 90 90 90 Cccm
	atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
	MgM .33698 0 .25 .077 .00741 .00592 .00639 .00991 0 0 -.00012
	FeM .33698 0 .25 .888 .00741 .00592 .00639 .00991 0 0 -.00012
	LiM .33698 0 .25 .035 .00741 .00592 .00639 .00991 0 0 -.00012
	AlT11 .25 .25 .25007 .984 .00688 .00783 .00652 .00628 .00109 0 0
	FeT11 .25 .25 .25007 .016 .00688 .00783 .00652 .00628 .00109 0 0
	SiT16 0 .5 .25 .995 .00582 .00516 .00662 .00569 0 0 0
	FeT16 0 .5 .25 .005 .00582 .00516 .00662 .00569 0 0 0
	SiT21 .19001 .07904 0 .00482 .00496 .00369 .00579 .00020 0 0
	SiT23 .13473 -.23442 0 .00499 .00413 .00495 .00588 -.00057 0 0
	AlT26 .04982 .30742 0 .00521 .00422 .00550 .00592 .00074 0 0
	O11 .24419 -.10452 .35794 .00863 .01087 .00734 .00767 -.00070 .00259 -.00097
	O16 .06097 -.41472 .34885 .00876 .00756 .01013 .00860 -.00108 .00066 -.00378
	O13 -.17306 -.30569 .35772 .00890 .00898 .00967 .00805 .00173 -.00210 -.00195
	O26 .04325 -.24690 0 .01325 .00514 .01685 .01778 -.00246 0 0
	O21 .11960 .18377 0 .01295 .01000 .01069 .01817 .00668 0 0
	O23 .16227 -.07697 0 .01283 .01451 .00531 .01868 -.00327 0 0
	WatCh1 0 0 .25 .43 .078 .129 .057 .047 0 0 0
	NaCh2 0 0 0 .162 .026 .027 .011 .040 -.001 0 0
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	Cordierite
	Malcherek T, Domeneghetti M C, Tazzoli V, Ottolini L, McCammon C A, Carpenter M A
	American Mineralogist 86 (2001) 66-79
	Structural properties of ferromagnesian cordierites
	Sample: 1997-1 SE-India, T = 900 C, t = 24 h, in air
	_database_code_amcsd 0002611
	17.071 9.717 9.3479 90 90 90 Cccm
	atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
	MgM .33748 0 .25 .988 .00620 .00553 .00583 .00723 0 0 -.00005
	FeM .33748 0 .25 .012 .00620 .00553 .00583 .00723 0 0 -.00005
	AlT11 .25 .25 .25011 .988 .00525 .00645 .00477 .00454 .00143 0 0
	FeT11 .25 .25 .25011 .012 .00525 .00645 .00477 .00454 .00143 0 0
	SiT16 0 .5 .25 .994 .00438 .00389 .00539 .00386 0 0 0
	FeT16 0 .5 .25 .006 .00438 .00389 .00539 .00386 0 0 0
	SiT21 .19262 .07779 0 .00376 .00420 .00319 .00389 .00015 0 0
	SiT23 .13516 -.23764 0 .00385 .00380 .00386 .00389 -.00056 0 0
	AlT26 .05083 .30787 0 .00403 .00346 .00450 .00412 .00045 0 0
	O11 .24734 -.10261 .35881 .00700 .00862 .00636 .00601 -.00064 .00274 -.00101
	O16 .06241 -.41623 .34899 .00679 .00579 .00850 .00610 -.00076 .00014 -.00307
	O13 -.17334 -.31051 .35846 .00703 .00782 .00728 .00600 .00132 -.00183 -.00222
	O26 .04329 -.24896 0 .01068 .00446 .01368 .01391 -.00173 0 0
	O21 .12251 .18478 0 .01048 .00807 .00902 .01434 .00508 0 0
	O23 .16447 -.07972 0 .01032 .01155 .00438 .01502 -.00290 0 0
	NaCh2 0 0 0 .067 .124 .061 .047 .263 -.007 0 0
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	Cordierite
	Malcherek T, Domeneghetti M C, Tazzoli V, Ottolini L, McCammon C A, Carpenter M A
	American Mineralogist 86 (2001) 66-79
	Structural properties of ferromagnesian cordierites
	Sample:126231 Tanzania, T = 900 C, t = 24h
	_database_code_amcsd 0002612
	17.089 9.729 9.350 90 90 90 Cccm
	atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
	MgM .33750 0 .25 .908 .00648 .00540 .00611 .00793 0 0 -.00006
	FeM .33750 0 .25 .092 .00648 .00540 .00611 .00793 0 0 -.00006
	AlT11 .25 .25 .25014 .988 .00580 .00670 .00535 .00535 .00131 0 0
	FeT11 .25 .25 .25014 .012 .00580 .00670 .00535 .00535 .00131 0 0
	SiT16 0 .5 .25 .00468 .00400 .00567 .00437 0 0 0
	SiT21 .19241 .07782 0 .00419 .00441 .00368 .00449 .00023 0 0
	SiT23 .13509 -.23748 0 .00427 .00377 .00443 .00460 -.00061 0 0
	AlT26 .05078 .30787 0 .00452 .00375 .00500 .00479 .00057 0 0
	O11 .24706 -.10275 .35876 .00777 .00958 .00707 .00666 -.00055 .00302 -.00077
	O16 .06229 -.41607 .34893 .00745 .00620 .00912 .00703 -.00095 .00024 -.00316
	O13 -.17325 -.31013 .35842 .00779 .00792 .00847 .00698 .00127 -.00208 -.00236
	O26 .04320 -.24863 0 .01139 .00439 .01494 .01484 -.00221 0 0
	O21 .12219 .18450 0 .01137 .00940 .00971 .01499 .00563 0 0
	O23 .16419 -.07953 0 .01107 .01253 .00486 .01582 -.00307 0 0
	NaCh2 0 0 0 .086 .066 .051 .019 .128 0 0 0
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	Cordierite
	Malcherek T, Domeneghetti M C, Tazzoli V, Ottolini L, McCammon C A, Carpenter M A
	American Mineralogist 86 (2001) 66-79
	Structural properties of ferromagnesian cordierites
	Sample: Zimbabwe, T = 900 C, t = 24h
	_database_code_amcsd 0002613
	17.096 9.729 9.342 90 90 90 Cccm
	atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
	MgM .33748 0 .25 .875 .00678 .00577 .00613 .00845 0 0 -.00005
	FeM .33748 0 .25 .125 .00678 .00577 .00613 .00845 0 0 -.00005
	AlT11 .25 .25 .25010 .992 .00599 .00705 .00535 .00557 .00109 0 0
	FeT11 .25 .25 .25010 .008 .00599 .00705 .00535 .00557 .00109 0 0
	SiT16 0 .5 .25 .00505 .00445 .00583 .00485 0 0 0
	SiT21 .19230 .07793 0 .00452 .00485 .00374 .00496 .00013 0 0
	SiT23 .13508 -.23728 0 .00458 .00412 .00452 .00511 -.00066 0 0
	AlT26 .05070 .30776 0 .00480 .00415 .00506 .00520 .00055 0 0
	O11 .24692 -.10287 .35864 .00804 .01004 .00697 .00712 -.00056 .00295 -.00089
	O16 .06223 -.41597 .34892 .00770 .00654 .00914 .00742 -.00100 .00020 -.00321
	O13 -.17333 -.30993 .35840 .00806 .00815 .00864 .00738 .00122 -.00198 -.00233
	O26 .04327 -.24890 0 .01181 .00482 .01511 .01550 -.00210 0 0
	O21 .12214 .18465 0 .01157 .00947 .00961 .01564 .00524 0 0
	O23 .16414 -.07939 0 .01133 .01299 .00505 .01596 -.00297 0 0
	NaCh2 0 0 0 .074 .083 .058 .019 .171 .002 0 0
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	Cordierite
	Malcherek T, Domeneghetti M C, Tazzoli V, Ottolini L, McCammon C A, Carpenter M A
	American Mineralogist 86 (2001) 66-79
	Structural properties of ferromagnesian cordierites
	Sample: 85131, Mt. Bity, Madagaskar, T = 900 C, t = 24 h
	_database_code_amcsd 0002614
	17.1135 9.7359 9.3330 90 90 90 Cccm
	atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
	MgM .33754 0 .25 .810 .00665 .00529 .00583 .00883 0 0 -.00007
	FeM .33754 0 .25 .190 .00665 .00529 .00583 .00883 0 0 -.00007
	AlT11 .25 .25 .25009 .988 .00603 .00679 .00547 .00583 .00110 0 0
	FeT11 .25 .25 .25009 .012 .00603 .00679 .00547 .00583 .00110 0 0
	SiT16 0 .5 .25 .00498 .00446 .00556 .00491 0 0 0
	SiT21 .19202 .07808 0 .00445 .00460 .00341 .00536 .00023 0 0
	SiT23 .13512 -.23696 0 .00453 .00379 .00429 .00550 -.00069 0 0
	AlT26 .05050 .30757 0 .00468 .00388 .00466 .00549 .00055 0 0
	O11 .24663 -.10299 .35858 .00788 .00981 .00661 .00722 -.00081 .00297 -.00070
	O16 .06211 -.41584 .34883 .00781 .00660 .00914 .00769 -.00090 .00007 -.00335
	O13 -.17333 -.30942 .35828 .00805 .00814 .00844 .00757 .00142 -.00212 -.00216
	O26 .04344 -.24918 0 .01148 .00440 .01414 .01591 -.00190 0 0
	O21 .12205 .18480 0 .01152 .00932 .00952 .01572 .00541 0 0
	O23 .16401 -.07922 0 .01139 .01268 .00504 .01644 -.00301 0 0
	NaCh2 0 0 0 .052 .083 .039 .016 .193 .008 0 0
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	Cordierite
	Malcherek T, Domeneghetti M C, Tazzoli V, Ottolini L, McCammon C A, Carpenter M A
	American Mineralogist 86 (2001) 66-79
	Structural properties of ferromagnesian cordierites
	Sample: 1960728 Orijarvi, Finland, T = 900 C, t = 24 h
	_database_code_amcsd 0002615
	17.119 9.735 9.334 90 90 90 Cccm
	atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
	MgM .33754 0 .25 .791 .00663 .00556 .00583 .00851 0 0 -.00010
	FeM .33754 0 .25 .209 .00663 .00556 .00583 .00851 0 0 -.00010
	AlT11 .25 .25 .25007 .987 .00593 .00688 .00542 .00548 .00128 0 0
	FeT11 .25 .25 .25007 .013 .00593 .00688 .00542 .00548 .00128 0 0
	SiT16 0 .5 .25 .991 .00523 .00490 .00585 .00493 0 0 0
	FeT16 0 .5 .25 .009 .00523 .00490 .00585 .00493 0 0 0
	SiT21 .19202 .07809 0 .00431 .00439 .00352 .00503 .00019 0 0
	SiT23 .13506 -.23699 0 .00444 .00396 .00431 .00505 -.00065 0 0
	AlT26 .05054 .30758 0 .00462 .00387 .00491 .00507 .00072 0 0
	O11 .24663 -.10297 .35844 .00778 .00960 .00669 .00705 -.00072 .00285 -.00101
	O16 .06210 -.41591 .34889 .00770 .00663 .00902 .00745 -.00124 .00022 -.00324
	O13 -.17335 -.30947 .35823 .00771 .00786 .00809 .00720 .00128 -.00202 -.00224
	O26 .04345 -.24929 0 .01136 .00438 .01457 .01513 -.00166 0 0
	O21 .12212 .18498 0 .01142 .00891 .00956 .01579 .00495 0 0
	O23 .16405 -.07917 0 .01092 .01250 .00473 .01554 -.00299 0 0
	NaCh2 0 0 0 .038 .182 .077 .027 .444 -.005 0 0
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	Cordierite
	Malcherek T, Domeneghetti M C, Tazzoli V, Ottolini L, McCammon C A, Carpenter M A
	American Mineralogist 86 (2001) 66-79
	Structural properties of ferromagnesian cordierites
	Sample: Great Bear Lake, T = 900 C, t = 24 h
	_database_code_amcsd 0002616
	17.132 9.744 9.330 90 90 90 Cccm
	atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
	MgM .33757 0 .25 .725 .00649 .00515 .00551 .00881 0 0 -.00006
	FeM .33757 0 .25 .275 .00649 .00515 .00551 .00881 0 0 -.00006
	AlT11 .25 .25 .25004 .988 .00593 .00693 .00521 .00566 .00117 0 0
	FeT11 .25 .25 .25004 .012 .00593 .00693 .00521 .00566 .00117 0 0
	SiT16 0 .5 .25 .993 .00510 .00474 .00554 .00501 0 0 0
	FeT16 0 .5 .25 .007 .00510 .00474 .00554 .00501 0 0 0
	SiT21 .19183 .07819 0 .00423 .00443 .00322 .00504 .00031 0 0
	SiT23 .13504 -.23677 0 .00446 .00403 .00415 .00521 -.00069 0 0
	AlT26 .05045 .30737 0 .00460 .00392 .00449 .00540 .00048 0 0
	O11 .24639 -.10313 .35861 .00783 .00972 .00645 .00731 -.00039 .00326 -.00093
	O16 .06192 -.41565 .34876 .00779 .00646 .00872 .00818 -.00131 .00060 -.00348
	O13 -.17331 -.30913 .35824 .00780 .00758 .00855 .00725 .00154 -.00208 -.00238
	O26 .04336 -.24898 0 .01162 .00402 .01466 .01619 -.00202 0 0
	O21 .12195 .18469 0 .01120 .00861 .00958 .01542 .00524 0 0
	O23 .16388 -.07901 0 .01115 .01249 .00477 .01618 -.00287 0 0
	NaCh2 0 0 0 .021 .011
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	Cordierite
	Malcherek T, Domeneghetti M C, Tazzoli V, Ottolini L, McCammon C A, Carpenter M A
	American Mineralogist 86 (2001) 66-79
	Structural properties of ferromagnesian cordierites
	Sample: 94755, Tincup mining district, Wyoming, T = 900 C, t = 24 h
	_database_code_amcsd 0002617
	17.138 9.751 9.328 90 90 90 Cccm
	atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
	MgM .33744 0 .25 .771 .00715 .00625 .00679 .00841 0 0 -.00009
	FeM .33744 0 .25 .289 .00715 .00625 .00679 .00841 0 0 -.00009
	AlT11 .25 .25 .25005 .995 .00635 .00786 .00628 .00490 .00114 0 0
	FeT11 .25 .25 .25005 .005 .00635 .00786 .00628 .00490 .00114 0 0
	SiT16 0 .5 .25 .00564 .00577 .00657 .00457 0 0 0
	SiT21 .19161 .07831 0 .00500 .00566 .00460 .00475 .00019 0 0
	SiT23 .13501 -.23658 0 .00502 .00486 .00543 .00478 -.00056 0 0
	AlT26 .05037 .30762 0 .00522 .00482 .00606 .00480 .00071 0 0
	O11 .24616 -.10329 .35854 .00859 .01134 .00811 .00633 -.00059 .00313 -.00083
	O16 .06194 -.41571 .34891 .00862 .00815 .01047 .00725 -.00150 .00079 -.00322
	O13 -.17335 -.30888 .35817 .00872 .00940 .00972 .00702 .00136 -.00228 -.00231
	O26 .04342 -.24893 0 .01254 .00600 .01612 .01551 -.00234 0 0
	O21 .12162 .18469 0 .01254 .01122 .01063 .01578 .00557 0 0
	O23 .16365 -.07891 0 .01218 .01390 .00634 .01630 -.00294 0 0
	NaCh2 0 0 0 .066 .090 .041 .016 .212 .007 0 0
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	Cordierite
	Malcherek T, Domeneghetti M C, Tazzoli V, Ottolini L, McCammon C A, Carpenter M A
	American Mineralogist 86 (2001) 66-79
	Structural properties of ferromagnesian cordierites
	Sample: 111249, Cerro del Hoyazo, Spain, T = 900 C, t = 24 h
	_database_code_amcsd 0002618
	17.172 9.7660 9.3142 90 90 90 Cccm
	atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
	MgM .33741 0 .25 .494 .00707 .00608 .00663 .00851 0 0 .00006
	FeM .33741 0 .25 .506 .00707 .00608 .00663 .00851 0 0 .00006
	AlT11 .25 .25 .25008 .991 .00612 .00773 .00588 .00475 .00122 0 0
	FeT11 .25 .25 .25008 .009 .00612 .00773 .00588 .00475 .00122 0 0
	SiT16 0 .5 .25 .00525 .00537 .00642 .00397 0 0 0
	SiT21 .19126 .07847 0 .00474 .00598 .00378 .00447 .00017 0 0
	SiT23 .13492 -.23598 0 .00466 .00480 .00474 .00445 -.00079 0 0
	AlT26 .05011 .30707 0 .00461 .00390 .00583 .00411 .00069 0 0
	O11 .24562 -.10360 .35846 .00835 .01087 .00784 .00635 -.00043 .00291 -.00139
	O16 .06161 -.41513 .34874 .00846 .00806 .00975 .00757 -.00124 -.00017 -.00298
	O13 -.17332 -.30819 .35802 .00826 .00919 .00940 .00619 .00139 -.00217 -.00218
	O26 .04360 -.24862 0 .01233 .00587 .01590 .01521 -.00263 0 0
	O21 .12127 .18444 0 .01236 .01118 .01014 .01577 .00532 0 0
	O23 .16337 -.07837 0 .01219 .01552 .00576 .01530 -.00341 0 0
	NaCh2 0 0 0 .037 .055
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	Neustadtelite
	Krause W, Bernhardt H J, McCammon C A, Effenberger H
	American Mineralogist 87 (2002) 726-738
	Neustadtelite and cobaltneustadtelite, the Fe- and Co- analogues of medenbachite
	_database_code_amcsd 0002815
	4.566 6.158 8.972 95.52 99.51 92.85 P-1
	atom x y z occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
	Bi1 .1615 .2955 .4012 .49 .0404 .0272 .0253 .0153 .0036 .0010
	Ca1 .1615 .2955 .4012 .01 .0404 .0272 .0253 .0153 .0036 .0010
	Bi2 .2590 .3225 .3934 .49 .0350 .0247 .0253 .0114 .0031 .0023
	Ca2 .2590 .3225 .3934 .01 .0350 .0247 .0253 .0114 .0031 .0023
	FeM1 0 0 0 .0194 .0188 .0191 .0070 .0017 .0018
	FeM2 0 .5 0 .5 .0171 .0147 .0177 .0054 .0038 .0045
	CoM2 0 .5 0 .38 .0171 .0147 .0177 .0054 .0038 .0045
	NiM2 0 .5 0 .04 .0171 .0147 .0177 .0054 .0038 .0045
	AlM2 0 .5 0 .05 .0171 .0147 .0177 .0054 .0038 .0045
	ZnM2 0 .5 0 .01 .0171 .0147 .0177 .0054 .0038 .0045
	CuM2 0 .5 0 .01 .0171 .0147 .0177 .0054 .0038 .0045
	As .5462 .7913 .21425 .0208 .0189 .0196 .0075 .0029 .0031
	O1 .3281 .5603 .1963 .025 .020 .032 .007 .003 .011
	OH2 .1531 .7427 .8902 .024 .022 .025 .003 -.003 .007
	O3 .3443 .0063 .1764 .015 .026 .028 .004 -.001 .007
	O4 .2269 .2422 .9198 .028 .026 .018 .013 .007 .002
	O5 .2699 .6196 .5353 .026 .040 .020 .005 -.004 -.008
	O6 .2472 .1436 .6133 .034 .040 .025 .007 -.007 -.003
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	Cobaltneustadtelite
	Krause W, Bernhardt H J, McCammon C A, Effenberger H
	American Mineralogist 87 (2002) 726-738
	Neustadtelite and cobaltneustadtelite, the Fe- and Co- analogues of medenbachite
	_database_code_amcsd 0002816
	9.144 6.146 9.337 83.30 70.67 87.14 P-1
	atom x y z occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
	Bi12 .09029 .31050 .60632 .0624 .0265 .0215 -.0173 -.0141 -.0004
	Bi1 .6241 .2935 .5993 .475 .0473 .0355 .0273 -.0148 -.0094 -.0034
	Ca1 .6241 .2935 .5993 .025 .0473 .0355 .0273 -.0148 -.0094 -.0034
	Bi2 .5601 .3258 .6115 .475 .0426 .0310 .0269 -.0091 -.0130 -.0014
	Ca2 .5601 .3258 .6115 .025 .0426 .0310 .0269 -.0091 -.0130 -.0014
	FeM1 0 0 0 .0102 .0177 .0159 .0003 -.0052 -.0031
	FeM2 0 .5 0 .63 .0144 .0181 .0193 .0042 -.0071 -.0070
	CoM2 0 .5 0 .16 .0144 .0181 .0193 .0042 -.0071 -.0070
	NiM2 0 .5 0 .19 .0144 .0181 .0193 .0042 -.0071 -.0070
	ZnM2 0 .5 0 .02 .0144 .0181 .0193 .0042 -.0071 -.0070
	As .1666 .2080 .2147 .0172 .0186 .0169 .0013 -.0080 -.0047
	O1 .0658 .4426 .1952 .009 .027 .015 .012 .001 -.001
	OH2 .1318 .2563 .8879 .004 .025 .019 .003 -.001 -.005
	O3 .0800 -.0081 .1801 .018 .018 .027 .001 -.012 .000
	O4 .3445 .2432 .0832 .019 .022 .021 .010 -.009 -.016
	OH5 .1296 .6231 .4666 .5 .006 .040 .027 -.008 -.009 .013
	O5 .1296 .6231 .4666 .5 .006 .040 .027 -.008 -.009 .013
	O6 .1824 .1427 .3897 .039 .050 .027 .018 -.028 -.006
	FeM1* .5 0 0 .0102 .0177 .0159 .0003 -.0052 -.0031
	FeM2* .5 .5 0 .63 .0144 .0181 .0193 .0042 -.0071 -.0070
	CoM2* .5 .5 0 .16 .0144 .0181 .0193 .0042 -.0071 -.0070
	NiM2* .5 .5 0 .19 .0144 .0181 .0193 .0042 -.0071 -.0070
	ZnM2* .5 .5 0 .02 .0144 .0181 .0193 .0042 -.0071 -.0070
	As* .6666 .2080 .2147 .0172 .0186 .0169 .0013 -.0080 -.0047
	O1* .5658 .4426 .1952 .009 .027 .015 .012 .001 -.001
	OH2* .6318 .2563 .8879 .004 .025 .019 .003 -.001 -.005
	O3* .5800 -.0081 .1801 .018 .018 .027 .001 -.012 .000
	O4* .8445 .2432 .0832 .019 .022 .021 .010 -.009 -.016
	OH5* .6296 .6231 .4666 .5 .006 .040 .027 -.008 -.009 .013
	O5* .6296 .6231 .4666 .5 .006 .040 .027 -.008 -.009 .013
	O6* .6824 .1427 .3897 .039 .050 .027 .018 -.028 -.006
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	Medenbachite
	Krause W, Bernhardt H J, McCammon C A, Effenberger H
	American Mineralogist 87 (2002) 726-738
	Neustadtelite and cobaltneustadtelite, the Fe- and Co- analogues of medenbachite
	_database_code_amcsd 0002817
	9.162 6.178 9.341 83.50 71.04 85.15 P-1
	atom x y z occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
	Bi12 .09222 .3115 .6089 .0308 .0160 .0117 -.0015 -.0066 -.0016
	Bi1 .6361 .2892 .5986 .5 .050 .048 .032 -.008 -.011 .002
	Bi2 .5520 .3308 .6168 .5 .053 .039 .029 -.003 -.011 -.005
	FeM1 0 0 0 .024 .027 .021 .000 -.008 -.002
	CuM2 0 .5 0 .027 .022 .025 .004 -.010 -.006
	As .1610 .1995 .2180 .0302 .0265 .0204 .0011 -.0094 -.0035
	O1 .0600 .436 .1982 .016 .029 .033 -.001 -.010 -.005
	OH2 .1244 .254 .9000 .026 .037 .021 -.003 -.013 -.006
	O3 .0765 -.012 .1844 .036 .022 .035 .008 -.023 -.008
	O4 .3365 .230 .0830 .047 .036 .016 .020 -.008 -.013
	OH5 .1322 .618 .4591 .5 .033 .037 .040 -.006 -.021 .001
	O5 .1322 .618 .4591 .5 .033 .037 .040 -.006 -.021 .001
	O6 .1830 .142 .3904 .031 .044 .017 .003 -.005 -.004
	FeM1* .5 0 0 .024 .027 .021 .000 -.008 -.002
	CuM2* .5 .5 0 .027 .022 .025 .004 -.010 -.006
	As* .6610 .1995 .2180 .0302 .0265 .0204 .0011 -.0094 -.0035
	O1* .5600 .436 .1982 .016 .029 .033 -.001 -.010 -.005
	OH2* .6244 .254 .9000 .026 .037 .021 -.003 -.013 -.006
	O3* .5765 -.012 .1844 .036 .022 .035 .008 -.023 -.008
	O4* .8365 .230 .0830 .047 .036 .016 .020 -.008 -.013
	OH5* .6322 .618 .4591 .5 .033 .037 .040 -.006 -.021 .001
	O5* .6322 .618 .4591 .5 .033 .037 .040 -.006 -.021 .001
	O6* .6830 .142 .3904 .031 .044 .017 .003 -.005 -.004
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	Ringwoodite
	Smyth J R, Holl C M, Frost D J, Jacobsen S D, Langenhorst F, McCammon C A
	American Mineralogist 88 (2003) 1402-1407
	Structural systematics of hydrous ringwoodite and water in Earth's interior
	Sample: Ringby4
	_database_code_amcsd 0003158
	8.0633 8.0633 8.0633 90 90 90 *Fd3m
	.125 .125 .125
	atom x y z occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
	SiTet .125 .125 .125 .00426 .00426 .00426 0 0 0
	MgOct .5 .5 .5 .998 .00516 .00516 .00516 -.00058 -.00058 -.00058
	O .24391 .24391 .24391 .00459 .00459 .00459 -.00044 -.00044 -.00044
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	Ringwoodite
	Smyth J R, Holl C M, Frost D J, Jacobsen S D, Langenhorst F, McCammon C A
	American Mineralogist 88 (2003) 1402-1407
	Structural systematics of hydrous ringwoodite and water in Earth's interior
	Sample: Ringby2
	_database_code_amcsd 0003159
	8.0682 8.0682 8.0682 90 90 90 *Fd3m
	.125 .125 .125
	atom x y z occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
	SiTet .125 .125 .125 .994 .00405 .00405 .00405 0 0 0
	MgOct .5 .5 .5 .972 .00488 .00488 .00488 -.00032 -.00032 -.00032
	O .24393 .24393 .24393 .00475 .00475 .00475 -.00051 -.00051 -.00051
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	Ringwoodite
	Smyth J R, Holl C M, Frost D J, Jacobsen S D, Langenhorst F, McCammon C A
	American Mineralogist 88 (2003) 1402-1407
	Structural systematics of hydrous ringwoodite and water in Earth's interior
	Sample: Ringby5
	_database_code_amcsd 0003160
	8.0687 8.0687 8.0687 90 90 90 *Fd3m
	.125 .125 .125
	atom x y z occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
	SiTet .125 .125 .125 .00479 .00479 .00479 0 0 0
	MgOct .5 .5 .5 .973 .00556 .00556 .00556 -.00060 -.00060 -.00060
	O .24377 .24377 .24377 .00545 .00545 .00545 -.00056 -.00056 -.00056
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	Ringwoodite
	Smyth J R, Holl C M, Frost D J, Jacobsen S D, Langenhorst F, McCammon C A
	American Mineralogist 88 (2003) 1402-1407
	Structural systematics of hydrous ringwoodite and water in Earth's interior
	Sample: SZ0107
	_database_code_amcsd 0003161
	8.09027 8.09027 8.09027 90 90 90 *Fd3m
	.125 .125 .125
	atom x y z occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
	SiTet .125 .125 .125 .995 .00458 .00458 .00458 0 0 0
	MgOct .5 .5 .5 .854 .00489 .00489 .00489 -.00042 -.00042 -.00042
	FeOct .5 .5 .5 .103 .00489 .00489 .00489 -.00042 -.00042 -.00042
	O .24354 .24354 .24354 .00530 .00530 .00530 -.00030 -.00030 -.00030
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	Ringwoodite
	Smyth J R, Holl C M, Frost D J, Jacobsen S D, Langenhorst F, McCammon C A
	American Mineralogist 88 (2003) 1402-1407
	Structural systematics of hydrous ringwoodite and water in Earth's interior
	Sample: SZ0002
	_database_code_amcsd 0003162
	8.0904 8.0904 8.0904 90 90 90 *Fd3m
	.125 .125 .125
	atom x y z occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
	SiTet .125 .125 .125 .00590 .00590 .00590 0 0 0
	MgOct .5 .5 .5 .869 .00547 .00547 .00547 -.00039 -.00039 -.00039
	FeOct .5 .5 .5 .108 .00547 .00547 .00547 -.00039 -.00039 -.00039
	O .24345 .24345 .24345 .00601 .00601 .00601 -.00006 -.00006 -.00006
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	Ringwoodite
	Smyth J R, Holl C M, Frost D J, Jacobsen S D, Langenhorst F, McCammon C A
	American Mineralogist 88 (2003) 1402-1407
	Structural systematics of hydrous ringwoodite and water in Earth's interior
	Sample: SZ9901
	_database_code_amcsd 0003163
	8.0944 8.0944 8.0944 90 90 90 *Fd3m
	.125 .125 .125
	atom x y z occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
	SiTet .125 .125 .125 .00581 .00581 .00581 0 0 0
	MgOct .5 .5 .5 .866 .00548 .00548 .00548 -.00045 -.00045 -.00045
	FeOct .5 .5 .5 .115 .00548 .00548 .00548 -.00045 -.00045 -.00045
	O .24328 .24328 .24328 .00530 .00530 .00530 -.00026 -.00026 -.00026
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	Ringwoodite
	Smyth J R, Holl C M, Frost D J, Jacobsen S D, Langenhorst F, McCammon C A
	American Mineralogist 88 (2003) 1402-1407
	Structural systematics of hydrous ringwoodite and water in Earth's interior
	Sample: SZ0104
	_database_code_amcsd 0003164
	8.1053 8.1053 8.1053 90 90 90 *Fd3m
	.125 .125 .125
	atom x y z occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
	SiTet .125 .125 .125 .987 .00673 .00673 .00673 0 0 0
	MgOct .5 .5 .5 .832 .00564 .00564 .00564 -.00064 -.00064 -.00064
	FeOct .5 .5 .5 .129 .00564 .00564 .00564 -.00064 -.00064 -.00064
	O .24341 .24341 .24341 .00668 .00668 .00668 .00002 .00002 .00002
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	Latrappite
	Mitchell R H, Choi J B, Hawthorne F C, McCammon C A, Burns P C
	The Canadian Mineralogist 36 (1998) 107-116
	Latrappite: A re-investigation
	_database_code_amcsd 0005539
	5.4479 5.5259 7.7575 90 90 90 Pbnm
	atom x y z occ Biso
	Ca -.0076 .0359 .25 .75 .61
	Na -.0076 .0359 .25 .25 .61
	Nb 0 .5 0 .57 .40
	Fe 0 .5 0 .15 .40
	Ti 0 .5 0 .28 .40
	O1 .0764 .0764 .25 .53
	O2 .7087 .2871 .0364 .50
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	Potassic-ferrisadanagaite
	Sokolova E V, Hawthorne F C, Kabalov Y K, Schneider J, McCammon C A
	The Canadian Mineralogist 38 (2000) 669-674
	The crystal chemistry of potassic-ferrisadanagaite
	Locality: contact zone of the Ilmen alkaline massif, Ilmen Mountains, southern Urals, Russia
	_database_code_amcsd 0005653
	9.9309 18.0949 5.3681 90 105.19 90 C2/m
	atom x y z occ Biso
	Si1 .2813 .087 .3117 .73 .8
	Al1 .2813 .087 .3117 .27 .8
	Si2 .2897 .174 .8144 .93 .7
	Al2 .2897 .174 .8144 .07 .7
	Fe1 0 .091 1/2 .65 .1
	Ti1 0 .091 1/2 .095 .1
	Mg1 0 .091 1/2 .255 .1
	Al2 0 .180 0 .39 .2
	Fe2 0 .180 0 .61 .2
	Fe3 0 0 0 .70 .2
	Mn3 0 0 0 .21 .2
	Mg3 0 0 0 .09 .2
	Mn4 0 .283 1/2 .02 .1
	Ca4 0 .283 1/2 .865 .1
	Na4 0 .283 1/2 .115 .1
	NaA 0 1/2 0 .32 5.5
	KA 0 1/2 0 .66 5.5
	O1 .1035 .093 .2108 .2
	O2 .1184 .176 .7380 .7
	O3 .1034 0 .7038 .9
	O4 .3708 .250 .7939 .1
	O5 .3500 .140 .1161 1.1
	O6 .3414 .118 .6109 .4
	O7 .3404 0 .2940 .6
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	Polyakovite-(Ce)
	Popov V A, Pautov L A, Sokolova E V, Hawthorne F C, McCammon C A, Bazhenova L F
	The Canadian Mineralogist 39 (2001) 1095-1104
	Polyakovite-(Ce), (REE,Ca)4(Mg,Fe)(Cr,Fe)2(Ti,Nb)2Si4O22, a new metamict
	mineral species from the Ilmen Mountains, Southern Urals, Russia: Mineral
	discription and crystal chemistry
	Locality: Ilmen Mountains, Southern Urals, Russia
	_database_code_amcsd 0005725
	13.398 5.6974 11.042 90 100.539 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)
	CeA1 .35606 0 .73540 .46 .0152 .0122 .0194 .0139 0 .0020 0
	LaA1 .35606 0 .73540 .31 .0152 .0122 .0194 .0139 0 .0020 0
	NdA1 .35606 0 .73540 .09 .0152 .0122 .0194 .0139 0 .0020 0
	PrA1 .35606 0 .73540 .04 .0152 .0122 .0194 .0139 0 .0020 0
	YA1 .35606 0 .73540 .01 .0152 .0122 .0194 .0139 0 .0020 0
	CaA1 .35606 0 .73540 .06 .0152 .0122 .0194 .0139 0 .0020 0
	ThA1 .35606 0 .73540 .03 .0152 .0122 .0194 .0139 0 .0020 0
	CeA2 .07041 0 .74116 .46 .0199 .0122 .0338 .0136 0 .0018 0
	LaA2 .07041 0 .74116 .31 .0199 .0122 .0338 .0136 0 .0018 0
	NdA2 .07041 0 .74116 .09 .0199 .0122 .0338 .0136 0 .0018 0
	PrA2 .07041 0 .74116 .04 .0199 .0122 .0338 .0136 0 .0018 0
	YA1 .07041 0 .74116 .01 .0199 .0122 .0338 .0136 0 .0018 0
	CaA2 .07041 0 .74116 .06 .0199 .0122 .0338 .0136 0 .0018 0
	ThA2 .07041 0 .74116 .03 .0199 .0122 .0338 .0136 0 .0018 0
	Mg1 1/2 0 1/2 .80 .0169 .0200 .0143 .0161 0 .0022 0
	Fe1 1/2 0 1/2 .20 .0169 .0200 .0143 .0161 0 .0022 0
	Ti2 1/4 1/4 0 .76 .0093 .0113 .0101 .0061 .0002 .0003 .0002
	Nb2 1/4 1/4 0 .16 .0093 .0113 .0101 .0061 .0002 .0003 .0002
	Cr3 0 0 0 .64 .0120 .0135 .0156 .0067 0 .0017 0
	Fe3 0 0 0 .36 .0120 .0135 .0156 .0067 0 .0017 0
	Cr4 1/2 0 0 .64 .0133 .0150 .0169 .0071 0 -.0003 0
	Fe4 1/2 0 0 .36 .0133 .0150 .0169 .0071 0 -.0003 0
	Si(1) .2022 -1/2 .7327 .0105 .0180 .0076 .0054 0 .0009 0
	Si(2) .3582 -1/2 .5452 .0123 .0128 .0135 .0103 0 .0017 0
	O(1) .4785 .252 .8726 .0108 .0114 .0107 .0097 -.0005 .0004 .0005
	O(2) .1472 0 .9782 .0109 .0138 .0090 .0107 0 .0042 0
	O(3) .1888 0 .5982 .0146 .0193 .0189 .0046 0 -.0004 0
	O(4) .3495 0 .9887 .0090 .0076 .0084 .0094 0 -.0026 0
	O(5) .4283 .2689 .5915 .0254 .0340 .0247 .0159 .0120 .0003 .0021
	O(6) .2279 -.736 .8147 .0132 .0220 .0109 .0060 .0028 .0010 -.0003
	O(7) .0869 -1/2 .669 .0302 .0201 .0576 .0117 0 -.0005 0
	O(8) .2750 -1/2 .632 .0354 .0345 .0619 .0151 0 .0185 0
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	Gladiusite
	Sokolova E V, Hawthorne F C, McCammon C A, Liferovich R P
	The Canadian Mineralogist 39 (2001) 1121-1130
	The crystal structure of gladiusite, (Fe,Mg)4Fe2(PO4)(OH)11(H2O)
	_database_code_amcsd 0005729
	16.950 11.650 6.2660 90 90.000 90 P2_1/n
	atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
	Fe1 .0742 .5653 .624 .0088 .0085 .0101 .0079 .0005 .0082 -.0019
	Fe2 .0697 .5672 .124 .48 .0088 .0085 .0101 .0079 .0005 .0082 -.0019
	Mn2 .0697 .5672 .124 .05 .0088 .0085 .0101 .0079 .0005 .0082 -.0019
	Mg2 .0697 .5672 .124 .45 .0088 .0085 .0101 .0079 .0005 .0082 -.0019
	Fe3 .2382 .0034 .623 .0072 .0061 .0092 .0061 .0006 -.0009 .0072
	Fe4 .2326 .0105 .118 .50 .0072 .0061 .0092 .0061 .0006 -.0009 .0072
	Mg4 .2326 .0105 .118 .50 .0072 .0061 .0092 .0061 .0006 -.0009 .0072
	Fe5 .1152 .8388 .871 .0074 .0074 .0088 .0060 .0001 .0009 .0000
	Fe6 .1098 .8448 .378 .12 .0074 .0074 .0088 .0060 .0001 .0009 .0000
	Mg6 .1098 .8448 .378 .74 .0074 .0074 .0088 .0060 .0001 .0009 .0000
	P -.0593 .7281 .374 .0158 .0135 .0162 .0178 .0019 -.0022 -.0176
	OH1 .118 .9641 .636 .0117 .0144 .0120 .0087 .0014 .0058 -.0090
	OH2 .114 .957 .136 .0117 .0144 .0120 .0087 .0014 .0058 -.0090
	OH3 .229 .122 .871 .0149 .0150 .0144 .0154 .0022 -.0093 -.0060
	OH4 .229 .112 .396 .0149 .0150 .0144 .0154 .0022 -.0093 -.0060
	OH5 .1214 .728 .617 .0119 .0142 .0079 .0135 .0004 -.0134 -.0053
	OH6 .132 .726 .116 .0119 .0142 .0079 .0135 .0004 -.0134 -.0053
	OH7 .144 .495 .866 .0237 .0186 .0385 .0139 .0095 -.0046 -.0324
	OH8 .143 .507 .385 .0237 .0186 .0385 .0139 .0095 -.0046 -.0324
	OH9 .235 .879 .868 .0110 .0133 .0095 .0102 .0004 -.0046 -.0036
	OH10 .232 .886 .358 .0110 .0133 .0095 .0102 .0004 -.0046 -.0036
	O11 -.0159 .8456 .392 .0137 .0115 .0226 .0069 .0006 -.0101 -.0009
	Wat12 -.0002 .834 .899 .0137 .0115 .0226 .0069 .0006 -.0101 -.0009
	OH13 -.0059 .589 .879 .0124 .0163 .0101 .0108 .0015 .0078 .0007
	O14 -.0118 .615 .367 .0124 .0163 .0101 .0108 .0015 .0078 .0007
	O15 -.1005 .737 .153 .0145 .0083 .0168 .0183 .0145 .0003 .0001
	O16 -.1171 .725 .561 .0145 .0083 .0168 .0183 .0145 .0003 .0001
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	Baricite
	Yakubovich O V, Massa W, Liferovich R P, McCammon C A
	The Canadian Mineralogist 39 (2001) 1317-1324
	The crystal structure of baricite, (Mg1.70Fe1.30)(PO4)2.8H2O
	_database_code_amcsd 0005742
	10.085 13.390 4.6713 90 104.96 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)
	Fe(1) .0 .0 .5 .63 .0111 .0081 .0138 .0103 .0 .0005 .0
	Mg(1) .0 .0 .5 .37 .0111 .0081 .0138 .0103 .0 .0005 .0
	Fe(2) .5 .11050 .5 .335 .0109 .0094 .0122 .0105 .0 .0018 .0
	Mg(2) .5 .11050 .5 .665 .0109 .0094 .0122 .0105 .0 .0018 .0
	P .68507 .0 .11955 .0107 .0084 .0130 .0101 .0 .0014 .0
	O(1) -.3946 .0 -.2084 .0133 .0107 .0158 .0125 .0 .0012 .0
	O(2) -.1582 .0 .1307 .0137 .0097 .0177 .0131 .0 .0020 .0
	O(3) -.65471 .09621 -.2743 .0135 .0126 .0141 .0132 .0008 .0025 .0012
	OW(4) .10049 .11636 .3037 .0158 .0127 .0188 .0152 .0001 .0021 -.0003
	OW(5) -.60123 .22338 -.7828 .0184 .0211 .0171 .0170 .0008 .0049 .0003
	H(1) .134 .094 .152 .022
	H(2) -.554 .280 -.794 .030
	H(3) .180 .122 .439 .031
	H(4) -.623 .203 -.958 .034
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	Ferriallanite-(Ce)
	Kartashov P M, Ferraris G, Ivaldi G, Sokolova E V, McCammon C A
	The Canadian Mineralogist 41 (2003) 829-830
	Ferriallanite-(Ce), CaCeFeAlFe(SiO4)(Si2O7)O(OH), a new member of the
	epidote group: Description, X-ray and Mossbauer study: Errata
	Note: supercedes data from The Canadian Mineralogist 40 (2002) 1641-1648
	_database_code_amcsd 0005860
	8.962 5.836 10.182 90 115.02 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)
	CaA1 .75593 3/4 .14914 .97 .0129 .0199 .0098 .0139 0 .0120 0
	CeA1 .75593 3/4 .14914 .03 .0129 .0199 .0098 .0139 0 .0120 0
	CeA2 .5930 3/4 .42969 .89 .0101 .0073 .0141 .0080 0 .0023 0
	CaA2 .5930 3/4 .42969 .11 .0101 .0073 .0141 .0080 0 .0023 0
	Si1 .3426 3/4 .03835 .0069 .0060 .0072 .0073 0 .0027 0
	Si2 .6854 1/4 .27559 .0079 .0069 .0083 .0094 0 .0043 0
	Si3 .1930 3/4 .32639 .94 .0066 .0050 .0075 .0074 0 .0027 0
	Al3 .1930 3/4 .32639 .06 .0066 .0050 .0075 .0074 0 .0027 0
	FeM1 0 0 0 .80 .0068 .0057 .0063 .0084 -.0001 .0029 .0005
	TiM1 0 0 0 .14 .0068 .0057 .0063 .0084 -.0001 .0029 .0005
	AlM1 0 0 0 .06 .0068 .0057 .0063 .0084 -.0001 .0029 .0005
	AlM2 0 0 1/2 .56 .0077 .0060 .0070 .0093 .0004 .0023 -.0007
	FeM2 0 0 1/2 .44 .0077 .0060 .0070 .0093 .0004 .0023 -.0007
	FeM3 .30699 1/4 .21701 .93 .0095 .0058 .0106 .0100 0 .0012 0
	MnM3 .30699 1/4 .21701 .07 .0095 .0058 .0106 .0100 0 .0012 0
	O1 .2382 .9863 .0256 .0100 .0088 .0068 .0160 .0010 .0068 .0002
	O2 .3169 .9691 .3670 .0098 .0082 .0097 .0106 -.0017 .0031 .0003
	O3 .7955 .0178 .3304 .0125 .0103 .0077 .0152 .0004 .0013 -.0012
	O4 .0627 1/4 .1374 .0093 .0075 .0107 .0079 0 .0016 0
	O5 .0525 3/4 .1558 .0101 .0098 .0109 .0085 0 .0030 0
	O6 .0742 3/4 .4132 .0104 .0098 .0118 .0130 0 .0075 0
	O7 .5102 3/4 .1814 .0123 .0100 .0150 .0099 0 .0020 0
	O8 .5445 1/4 .3325 .0168 .0080 .032 .012 0 .0055 0
	O9 .6041 1/4 .0977 .0144 .015 .020 .0098 0 .0064 0
	O10 .0937 1/4 .4316 .0115 .01 .014 .011 0 .0054 0
	H .083 1/4 .358 .05
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	Erythrite
	Wildner M, Giester G, Lengauer C L, McCammon C A
	European Journal of Mineralogy 8 (1996) 187-192
	Structure and crystal chemistry of vivianite-type compounds: Crystal
	structures of erythrite and annabergite with a Mossbauer study of erythrite
	_database_code_amcsd 0006617
	10.251 13.447 4.764 90 104.98 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)
	CoMe1 0 0 0 .0112 .0170 .0080 0 -.0005 0
	CoMe2 0 .38512 0 .505 .0136 .0156 .0099 0 .0010 0
	FeMe2 0 .38512 0 .37 .0136 .0156 .0099 0 .0010 0
	NiMe2 0 .38512 0 .125 .0136 .0156 .0099 0 .0010 0
	As .31621 0 .37235 .0100 .0146 .0071 0 -.0002 0
	O1 .1493 0 .3748 .0097 .0227 .0094 0 .0005 0
	O2 .4057 0 .7226 .0166 .0176 .0058 0 -.0025 0
	O3 .3433 .1067 .2087 .0157 .0151 .0140 -.0005 .0035 .0027
	OW1 .0978 .1137 .8067 .0156 .0227 .0139 -.0019 .0010 -.0011
	OW2 .3995 .2273 .7133 .0279 .0221 .0169 .0021 .0037 .0020
	H11 .119 .091 .657 .0156
	H12 .163 .127 .902 .0306
	H21 .368 .208 .536 .0464
	H22 .448 .282 .714 .0416
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	Annabergite
	Wildner M, Giester G, Lengauer C L, McCammon C A
	European Journal of Mineralogy 8 (1996) 187-192
	Structure and crystal chemistry of vivianite-type compounds: Crystal
	structures of erythrite and annabergite with a Mossbauer study of erythrite
	_database_code_amcsd 0006618
	10.179 13.309 4.725 90 105.00 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)
	NiMe1 0 0 0 .99 .0112 .0170 .0080 0 -.0005 0
	MgMe1 0 0 0 .01 .0112 .0170 .0080 0 -.0005 0
	NiMe2 0 .38583 0 .825 .0128 .0124 .0114 0 .0031 0
	MgMe2 0 .38583 0 .175 .0128 .0124 .0114 0 .0031 0
	As .31620 0 .37558 .0102 .0122 .0095 0 .0023 0
	O1 .1491 0 .3807 .0102 .0122 .0095 0 .0023 0
	O2 .4072 0 .7287 .0155 .0145 .0102 0 -.0003 0
	O3 .3429 .1076 .2104 .0153 .0135 .0147 .0015 .0052 -.0002
	OW1 .0961 .1135 .8126 .0155 .0196 .0153 -.0002 .0039 -.0007
	OW2 .4001 .2253 .7183 .0245 .0180 .0173 .0018 .0048 .0024
	H11 .118 .085 .674 .0229
	H12 .164 .128 .924 .0414
	H21 .372 .205 .545 .0466
	H22 .446 .275 .711 .0457
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	Ferrilotharmeyerite
	Krause W, Belendorff K, Bernhardt H J, McCammon C A, Effenberger H, Mikenda W
	European Journal of Mineralogy 10 (1998) 179-206
	Crystal chemistry of the tsumcorite-group minerals. New data on ferrilotharmeyerite,
	tsumcorite, thometzekite, mounanaite, helmutwinklerite, and a redefinition of gartrellite
	_database_code_amcsd 0006708
	9.010 6.246 7.391 90 115.52 90 C2/m
	atom x y z occ Biso
	CaMe1 0 0 0 .92
	FeMe2 .25 .25 .5 .497 .73
	ZnMe2 .25 .25 .5 .503 .73
	AsX .91466 .5 .20451 .60
	OH1 .3439 .5 .4083 .92
	O2 .3183 0 .3621 1.12
	O3 .0339 .2798 .2453 .89
	O4 .2429 .5 .0206 1.24
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	Thometzekite
	Krause W, Belendorff K, Bernhardt H J, McCammon C A, Effenberger H, Mikenda W
	European Journal of Mineralogy 10 (1998) 179-206
	Crystal chemistry of the tsumcorite-group minerals. New data on ferrilotharmeyerite,
	tsumcorite, thometzekite, mounanaite, helmutwinklerite, and a redefinition of gartrellite
	_database_code_amcsd 0006709
	9.077 6.300 7.661 90 116.99 90 C2/m
	atom x y z occ Biso
	PbMe1 0 0 0 2.38
	CuMe2 .25 .25 .5 1.44
	AsX .9167 .5 .2097 .617 1.45
	SX .9167 .5 .2097 .383 1.45
	OH1 .3426 .5 .4204 1.91
	O2 .3083 0 .3267 2.31
	O3 .0308 .2887 .2623 1.83
	O4 .2084 .5 .0180 2.82
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	Mounanaite
	Krause W, Belendorff K, Bernhardt H J, McCammon C A, Effenberger H, Mikenda W
	European Journal of Mineralogy 10 (1998) 179-206
	Crystal chemistry of the tsumcorite-group minerals. New data on ferrilotharmeyerite,
	tsumcorite, thometzekite, mounanaite, helmutwinklerite, and a redefinition of gartrellite
	_database_code_amcsd 0006710
	9.294 6.166 7.713 90 115.57 90 C2/m
	atom x y z Biso
	PbMe1 0 0 0 1.82
	FeMe2 .25 .25 .5 1.51
	VX .9228 .5 .2256 1.29
	F1 .3368 .5 .4183 1.43
	O2 .3185 0 .3722 2.00
	O3 .0406 .2729 .2663 1.40
	O4 .2125 .5 -.0053 1.72
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	Gartrellite
	Krause W, Belendorff K, Bernhardt H J, McCammon C A, Effenberger H, Mikenda W
	European Journal of Mineralogy 10 (1998) 179-206
	Crystal chemistry of the tsumcorite-group minerals. New data on ferrilotharmeyerite,
	tsumcorite, thometzekite, mounanaite, helmutwinklerite, and a redefinition of gartrellite
	_database_code_amcsd 0006711
	5.431 5.642 7.573 67.62 69.57 70.31 P-1
	atom x y z Biso
	PbMe1 0 0 0 .07
	FeMe2 0 .5 .5 1.40
	CuMe2 .5 0 .5 1.40
	AsX .4100 .4347 .7920 1.00
	OH1 .146 .171 .4198 .62
	O2 .284 .306 .6702 .62
	O3a .251 .685 .2815 .62
	O3b .686 .230 .2723 .62
	O4 .261 .275 .0366 .62
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	Helmutwinklerite
	Krause W, Belendorff K, Bernhardt H J, McCammon C A, Effenberger H, Mikenda W
	European Journal of Mineralogy 10 (1998) 179-206
	Crystal chemistry of the tsumcorite-group minerals. New data on ferrilotharmeyerite,
	tsumcorite, thometzekite, mounanaite, helmutwinklerite, and a redefinition of gartrellite
	_database_code_amcsd 0006712
	5.606 5.610 7.617 70.19 69.91 69.18 P-1
	atom x y z Biso
	PbMe1 0 0 0 2.72
	Zn1 0 .5 .5 1.82
	Zn2 .5 0 .5 1.84
	AsX .42101 .42320 .77763 1.74
	OH1 .1554 .1572 .4059 3.10
	O2 .3131 .3093 .6509 1.89
	O3a .2495 .6831 .2581 2.56
	O3b .6842 .2471 .2610 2.42
	O4 .2786 .2874 .0085 5.03
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	Dravite
	Marschall H R, Ertl A, Hughes J M, McCammon C A
	European Journal of Mineralogy 16 (2004) 817-823
	Metamorphic Na- and OH-rich disordered dravite with tetrahedral boron,
	associated with omphacite, from Syros, Greece: chemistry and structure
	Sample: SY309B
	Locality: Syros, Greece
	_database_code_amcsd 0007080
	15.9443 15.9443 7.2094 90 90 120 R3m
	atom x y z occ Uiso
	NaX 0 0 .25 .96 .0245
	CaX 0 0 .25 .02 .0245
	MgY .12515 .062575 -.3614 .43 .0112
	AlY .12515 .062575 -.3614 .33 .0112
	Fe2+Y .12515 .062575 -.3614 .15 .0112
	Fe3+Y .12515 .062575 -.3614 .06 .0112
	TiY .12515 .062575 -.3614 .02 .0112
	AlZ .29829 .26178 -.3812 .82 .0077
	MgZ .29829 .26178 -.3812 .18 .0077
	SiT .19184 .18997 .0060 .97 .0057
	BT .19184 .18997 .0060 .03 .0057
	B .11005 .22010 .4618 .0091
	OH1 0 0 -.2196 .93 .0162
	F1 0 0 -.2196 .07 .0162
	O2 .06101 .12202 .4917 .0141
	O3 .2654 .1327 -.4816 .0140
	O4 .09298 .18596 .0755 .0124
	O5 .1840 .0920 .0966 .0126
	O6 .19632 .18627 -.2160 .0108
	O7 .28478 .28470 .0860 .0105
	O8 .20952 .27031 .4477 .0119
	H3 .266 .133 .389 .02
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	Alabandite
	McCammon C A
	Physics and Chemistry of Minerals 17 (1991) 636-641
	Static compression of alpha-MnS at 298 K to 21 GPa
	Sample: P = O GPa
	_database_code_amcsd 0007512
	5.2245 5.2245 5.2245 90 90 90 Fm3m
	atom x y z
	Mn 0 0 0
	S .5 .5 .5
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	Alabandite
	McCammon C A
	Physics and Chemistry of Minerals 17 (1991) 636-641
	Static compression of alpha-MnS at 298 K to 21 GPa
	Sample: Run #146, P = 1.80 GPa
	_database_code_amcsd 0007513
	5.182 5.182 5.182 90 90 90 Fm3m
	atom x y z
	Mn 0 0 0
	S .5 .5 .5
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	Alabandite
	McCammon C A
	Physics and Chemistry of Minerals 17 (1991) 636-641
	Static compression of alpha-MnS at 298 K to 21 GPa
	Sample: Run #147, P = 3.01 GPa
	_database_code_amcsd 0007514
	5.168 5.168 5.168 90 90 90 Fm3m
	atom x y z
	Mn 0 0 0
	S .5 .5 .5
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	Alabandite
	McCammon C A
	Physics and Chemistry of Minerals 17 (1991) 636-641
	Static compression of alpha-MnS at 298 K to 21 GPa
	Sample: Run #148, P = 3.25 GPa
	_database_code_amcsd 0007515
	5.157 5.157 5.157 90 90 90 Fm3m
	atom x y z
	Mn 0 0 0
	S .5 .5 .5
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	Alabandite
	McCammon C A
	Physics and Chemistry of Minerals 17 (1991) 636-641
	Static compression of alpha-MnS at 298 K to 21 GPa
	Sample: Run #149, P = 3.57 GPa
	_database_code_amcsd 0007516
	5.148 5.148 5.148 90 90 90 Fm3m
	atom x y z
	Mn 0 0 0
	S .5 .5 .5
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	Alabandite
	McCammon C A
	Physics and Chemistry of Minerals 17 (1991) 636-641
	Static compression of alpha-MnS at 298 K to 21 GPa
	Sample: Run #150, P = 5.81 GPa
	_database_code_amcsd 0007517
	5.103 5.103 5.103 90 90 90 Fm3m
	atom x y z
	Mn 0 0 0
	S .5 .5 .5
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	Alabandite
	McCammon C A
	Physics and Chemistry of Minerals 17 (1991) 636-641
	Static compression of alpha-MnS at 298 K to 21 GPa
	Sample: Run #151, P = 7.19 GPa
	_database_code_amcsd 0007518
	5.078 5.078 5.078 90 90 90 Fm3m
	atom x y z
	Mn 0 0 0
	S .5 .5 .5
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	Alabandite
	McCammon C A
	Physics and Chemistry of Minerals 17 (1991) 636-641
	Static compression of alpha-MnS at 298 K to 21 GPa
	Sample: Run #152, P = 8.56 GPa
	_database_code_amcsd 0007519
	5.051 5.051 5.051 90 90 90 Fm3m
	atom x y z
	Mn 0 0 0
	S .5 .5 .5
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	Alabandite
	McCammon C A
	Physics and Chemistry of Minerals 17 (1991) 636-641
	Static compression of alpha-MnS at 298 K to 21 GPa
	Sample: Run #153, P = 7.85 GPa
	_database_code_amcsd 0007520
	5.067 5.067 5.067 90 90 90 Fm3m
	atom x y z
	Mn 0 0 0
	S .5 .5 .5
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	Alabandite
	McCammon C A
	Physics and Chemistry of Minerals 17 (1991) 636-641
	Static compression of alpha-MnS at 298 K to 21 GPa
	Sample: Run #154, P = 11.3 GPa
	_database_code_amcsd 0007521
	5.022 5.022 5.022 90 90 90 Fm3m
	atom x y z
	Mn 0 0 0
	S .5 .5 .5
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	Alabandite
	McCammon C A
	Physics and Chemistry of Minerals 17 (1991) 636-641
	Static compression of alpha-MnS at 298 K to 21 GPa
	Sample: Run #155, P = 11.8 GPa
	_database_code_amcsd 0007522
	5.009 5.009 5.009 90 90 90 Fm3m
	atom x y z
	Mn 0 0 0
	S .5 .5 .5
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	Alabandite
	McCammon C A
	Physics and Chemistry of Minerals 17 (1991) 636-641
	Static compression of alpha-MnS at 298 K to 21 GPa
	Sample: Run #156, P = 12.3 GPa
	_database_code_amcsd 0007523
	5.008 5.008 5.008 90 90 90 Fm3m
	atom x y z
	Mn 0 0 0
	S .5 .5 .5
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	Alabandite
	McCammon C A
	Physics and Chemistry of Minerals 17 (1991) 636-641
	Static compression of alpha-MnS at 298 K to 21 GPa
	Sample: Run #157, P = 13.8 GPa
	_database_code_amcsd 0007524
	4.977 4.977 4.977 90 90 90 Fm3m
	atom x y z
	Mn 0 0 0
	S .5 .5 .5
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	Alabandite
	McCammon C A
	Physics and Chemistry of Minerals 17 (1991) 636-641
	Static compression of alpha-MnS at 298 K to 21 GPa
	Sample: Run #158, P = 17.1 GPa
	_database_code_amcsd 0007525
	4.951 4.951 4.951 90 90 90 Fm3m
	atom x y z
	Mn 0 0 0
	S .5 .5 .5
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	Alabandite
	McCammon C A
	Physics and Chemistry of Minerals 17 (1991) 636-641
	Static compression of alpha-MnS at 298 K to 21 GPa
	Sample: Run #159, P = 20.1 GPa
	_database_code_amcsd 0007526
	4.904 4.904 4.904 90 90 90 Fm3m
	atom x y z
	Mn 0 0 0
	S .5 .5 .5
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	Alabandite
	McCammon C A
	Physics and Chemistry of Minerals 17 (1991) 636-641
	Static compression of alpha-MnS at 298 K to 21 GPa
	Sample: Run #160, P = 21.1 GPa
	_database_code_amcsd 0007527
	4.895 4.895 4.895 90 90 90 Fm3m
	atom x y z
	Mn 0 0 0
	S .5 .5 .5
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	Pigeonite
	Angel R J, McCammon C A, Woodland A B
	Physics and Chemistry of Minerals 25 (1998) 249-258
	Structure, ordering and cation interactions in Ca-free P2_1/c clinopyroxenes
	Sample: H162
	Note: x coordinate of O2B changed by author, May, 2004
	_database_code_amcsd 0008137
	9.6519 8.9075 5.2004 90 108.590 90 P2_1/c
	atom x y z occ Biso B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3)
	MgM1 .2512 .6539 .2201 .779 1.01 .0026 .0026 .0125 -.0010 .0010 -.0010
	FeM1 .2512 .6539 .2201 .221 1.01 .0026 .0026 .0125 -.0010 .0010 -.0010
	MgM2 .2570 .0153 .2202 .441 1.28 .0037 .0045 .0115 -.0006 .0014 -.0015
	FeM2 .2570 .0153 .2202 .559 1.28 .0037 .0045 .0115 -.0006 .0014 -.0015
	SiA .0431 .3401 .2899 .79 .0022 .0028 .0081 .0001 .0016 -.0002
	SiB .5531 .8359 .2354 .73 .0018 .0025 .0082 -.0002 .0013 -.0008
	O1A .8691 .3376 .1821 .97 .0040 .0038 .0048 -.0011 .0025 -.0010
	O1B .3750 .8388 .1287 .72 .0017 .0024 .0063 .0003 -.0007 -.0018
	O2A .1239 .4993 .3283 .81 .0024 .0022 .0083 -.0001 .0005 .0015
	O2B .6344 .9819 .3869 1.21 .0030 .0032 .0155 -.0006 .0015 .0032
	O3A .1047 .2729 .6053 1.11 .0032 .0039 .0083 .0000 -.0004 .0004
	O3B .6048 .7006 .4625 .99 .0025 .0030 .0133 .0008 .0026 .0003
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	Manganogrunerite
	Reece J J, Redfern S A T, Welch M D, Henderson C M B, McCammon C A
	Physics and Chemistry of Minerals 29 (2002) 562-570
	Temperature-dependent Fe-Mn order-disorder behaviour in amphiboles
	Sample: BM40798, T = 25 C
	Locality: Langban, Sweden
	_database_code_amcsd 0008722
	9.63005 18.3425 5.34374 90 102.1748 90 C2/m
	atom x y z occ Biso
	MnM1 0 .08838 .5 .156 .20
	FeM1 0 .08838 .5 .698 .20
	MgM1 0 .08838 .5 .146 .20
	MnM2 0 .1790 0 .180 .32
	FeM2 0 .1790 0 .458 .32
	MgM2 0 .1790 0 .362 .32
	MnM3 0 0 0 .059 1.06
	FeM3 0 0 0 .707 1.06
	MgM3 0 0 0 .234 1.06
	MnM4 0 .2498 .5 .585 2.8
	CaM4 0 .2498 .5 .050 2.8
	FeM4 0 .2498 .5 .365 2.8
	SiT1 .2807 .0845 .2688 .953 .63
	FeT1 .2807 .0845 .2688 .047 .63
	SiT2 .3028 .16668 .7845 .46
	H1 .2126 0 .723 6.4
	O1 .1129 .08886 .2056 .58
	O2 .1228 .17314 .7128 .48
	O3 .1107 0 .7141 .05
	O4 .3732 .24205 .7667 .78
	O5 .3487 .12917 .0579 .68
	O6 .3459 .12103 .5529 .78
	O7 .3379 0 .2729 .90
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	Manganogrunerite
	Reece J J, Redfern S A T, Welch M D, Henderson C M B, McCammon C A
	Physics and Chemistry of Minerals 29 (2002) 562-570
	Temperature-dependent Fe-Mn order-disorder behaviour in amphiboles
	Sample: BM40798, T = 100 C
	Locality: Langban, Sweden
	_database_code_amcsd 0008723
	9.63541 18.3403 5.34220 90 102.1312 90 C2/m
	atom x y z occ Biso
	MnM1 0 .0884 .5 .157 .30
	FeM1 0 .0884 .5 .687 .30
	MgM1 0 .0884 .5 .156 .30
	MnM2 0 .1791 0 .180 .34
	FeM2 0 .1791 0 .458 .34
	MgM2 0 .1791 0 .362 .34
	MnM3 0 0 0 .057 1.36
	FeM3 0 0 0 .728 1.36
	MgM3 0 0 0 .215 1.36
	MnM4 0 .2500 .5 .584 2.6
	CaM4 0 .2500 .5 .050 2.6
	FeM4 0 .2500 .5 .366 2.6
	SiT1 .2809 .0846 .2685 .953 .71
	FeT1 .2809 .0846 .2685 .047 .71
	SiT2 .3026 .1665 .7851 .53
	H1 .2141 0 .728 7.2
	O1 .1129 .0890 .2057 .76
	O2 .1228 .1733 .7134 .61
	O3 .1117 0 .7145 .25
	O4 .3730 .2419 .7670 .90
	O5 .3490 .12877 .0575 .91
	O6 .3451 .1211 .5527 .94
	O7 .3362 0 .2720 1.10
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	Manganogrunerite
	Reece J J, Redfern S A T, Welch M D, Henderson C M B, McCammon C A
	Physics and Chemistry of Minerals 29 (2002) 562-570
	Temperature-dependent Fe-Mn order-disorder behaviour in amphiboles
	Sample: BM40798, T = 200 C
	Locality: Langban, Sweden
	_database_code_amcsd 0008724
	9.64716 18.3470 5.34266 90 102.0842 90 C2/m
	atom x y z occ Biso
	MnM1 0 .0883 .5 .150 .52
	FeM1 0 .0883 .5 .683 .52
	MgM1 0 .0883 .5 .167 .52
	MnM2 0 .1794 0 .190 .38
	FeM2 0 .1794 0 .442 .38
	MgM2 0 .1794 0 .368 .38
	MnM3 0 0 0 .060 1.69
	FeM3 0 0 0 .760 1.69
	MgM3 0 0 0 .180 1.69
	MnM4 0 .2503 .5 .580 3.2
	CaM4 0 .2503 .5 .050 3.2
	FeM4 0 .2503 .5 .370 3.2
	SiT1 .2813 .0845 .2689 .953 .76
	FeT1 .2813 .0845 .2689 .047 .76
	SiT2 .3018 .1665 .7846 .69
	H1 .2080 0 .718 8.5
	O1 .1137 .0887 .2066 .94
	O2 .1224 .1736 .7117 .77
	O3 .1107 0 .7148 .44
	O4 .3728 .2416 .7670 1.09
	O5 .3484 .1285 .0564 1.14
	O6 .3452 .1212 .5531 1.17
	O7 .3361 0 .2711 1.17
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	Manganogrunerite
	Reece J J, Redfern S A T, Welch M D, Henderson C M B, McCammon C A
	Physics and Chemistry of Minerals 29 (2002) 562-570
	Temperature-dependent Fe-Mn order-disorder behaviour in amphiboles
	Sample: BM40798, T = 300 C
	Locality: Langban, Sweden
	_database_code_amcsd 0008725
	9.65866 18.3543 5.34388 90 102.0409 90 C2/m
	atom x y z occ Biso
	MnM1 0 .0883 .5 .151 .77
	FeM1 0 .0883 .5 .691 .77
	MgM1 0 .0883 .5 .158 .77
	MnM2 0 .1793 0 .198 .35
	FeM2 0 .1793 0 .422 .35
	MgM2 0 .1793 0 .380 .35
	MnM3 0 0 0 .066 2.10
	FeM3 0 0 0 .761 2.10
	MgM3 0 0 0 .173 2.10
	MnM4 0 .2505 .5 .569 3.2
	CaM4 0 .2505 .5 .050 3.2
	FeM4 0 .2505 .5 .381 3.2
	SiT1 .2817 .0841 .2676 .953 .84
	FeT1 .2817 .0841 .2676 .047 .84
	SiT2 .3017 .1664 .7855 .85
	H1 .2055 0 .711 9.3
	O1 .1136 .0889 .2075 1.07
	O2 .1234 .1737 .7119 1.06
	O3 .1121 0 .7151 .66
	O4 .3742 .2411 .7674 1.30
	O5 .3483 .1278 .0558 1.35
	O6 .3453 .1210 .5531 1.37
	O7 .3357 0 .2712 1.33
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	Manganogrunerite
	Reece J J, Redfern S A T, Welch M D, Henderson C M B, McCammon C A
	Physics and Chemistry of Minerals 29 (2002) 562-570
	Temperature-dependent Fe-Mn order-disorder behaviour in amphiboles
	Sample: BM40798, T = 350 C
	Locality: Langban, Sweden
	_database_code_amcsd 0008726
	9.66448 18.3592 5.34435 90 102.0158 90 C2/m
	atom x y z occ Biso
	MnM1 0 .0885 .5 .144 .83
	FeM1 0 .0885 .5 .675 .83
	MgM1 0 .0885 .5 .181 .83
	MnM2 0 .1796 0 .205 .42
	FeM2 0 .1796 0 .415 .42
	MgM2 0 .1796 0 .380 .42
	MnM3 0 0 0 .066 2.20
	FeM3 0 0 0 .807 2.20
	MgM3 0 0 0 .127 2.20
	MnM4 0 .2532 .5 .568 3.3
	CaM4 0 .2532 .5 .050 3.3
	FeM4 0 .2532 .5 .382 3.3
	SiT1 .2823 .0845 .2676 .953 .95
	FeT1 .2823 .0845 .2676 .047 .95
	SiT2 .3012 .1659 .7843 .88
	H1 .2031 0 .705 10.1
	O1 .1134 .0888 .2082 1.18
	O2 .1246 .1736 .7115 1.18
	O3 .1129 0 .7149 .77
	O4 .3751 .2409 .7674 1.39
	O5 .3472 .1279 .0553 1.38
	O6 .3462 .1212 .5535 1.51
	O7 .3352 0 .2709 1.52
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	Manganogrunerite
	Reece J J, Redfern S A T, Welch M D, Henderson C M B, McCammon C A
	Physics and Chemistry of Minerals 29 (2002) 562-570
	Temperature-dependent Fe-Mn order-disorder behaviour in amphiboles
	Sample: BM40798, T = 400 C
	Locality: Langban, Sweden
	_database_code_amcsd 0008727
	9.67027 18.3656 5.34465 90 101.9899 90 C2/m
	atom x y z occ Biso
	MnM1 0 .0886 .5 .155 1.00
	FeM1 0 .0886 .5 .682 1.00
	MgM1 0 .0886 .5 .163 1.00
	MnM2 0 .1798 0 .214 .37
	FeM2 0 .1798 0 .412 .37
	MgM2 0 .1798 0 .374 .37
	MnM3 0 0 0 .076 2.58
	FeM3 0 0 0 .750 2.58
	MgM3 0 0 0 .174 2.58
	MnM4 0 .2539 .5 .543 4.1
	CaM4 0 .2539 .5 .050 4.1
	FeM4 0 .2539 .5 .407 4.1
	SiT1 .2817 .0841 .2667 .953 .98
	FeT1 .2817 .0841 .2667 .047 .98
	SiT2 .3010 .1659 .7857 .97
	H1 .2047 0 .707 11.5
	O1 .1140 .0887 .2080 1.31
	O2 .1239 .1737 .7119 1.24
	O3 .1122 0 .7135 .97
	O4 .3745 .2408 .7685 1.48
	O5 .3471 .1277 .0553 1.66
	O6 .3466 .1212 .5531 1.62
	O7 .3343 0 .2706 1.50
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	Manganogrunerite
	Reece J J, Redfern S A T, Welch M D, Henderson C M B, McCammon C A
	Physics and Chemistry of Minerals 29 (2002) 562-570
	Temperature-dependent Fe-Mn order-disorder behaviour in amphiboles
	Sample: BM40798, T = 450 C
	Locality: Langban, Sweden
	_database_code_amcsd 0008728
	9.67514 18.3750 5.34480 90 101.9463 90 C2/m
	atom x y z occ Biso
	MnM1 0 .0881 .5 .175 1.10
	FeM1 0 .0881 .5 .658 1.10
	MgM1 0 .0881 .5 .167 1.10
	MnM2 0 .1798 0 .220 .47
	FeM2 0 .1798 0 .401 .47
	MgM2 0 .1798 0 .379 .47
	MnM3 0 0 0 .107 2.60
	FeM3 0 0 0 .735 2.60
	MgM3 0 0 0 .158 2.60
	MnM4 0 .2562 .5 .502 3.9
	CaM4 0 .2562 .5 .050 3.9
	FeM4 0 .2562 .5 .448 3.9
	SiT1 .2822 .0842 .2669 .953 1.11
	FeT1 .2822 .0842 .2669 .047 1.11
	SiT2 .3010 .1658 .7857 1.04
	H1 .1984 0 .701 11.1
	O1 .1124 .0885 .2075 1.29
	O2 .1247 .1738 .7117 1.44
	O3 .1147 0 .7149 1.05
	O4 .3762 .2403 .7675 1.76
	O5 .3466 .1274 .0550 1.70
	O6 .3469 .1207 .5530 1.79
	O7 .3353 0 .2702 1.61
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	Manganogrunerite
	Reece J J, Redfern S A T, Welch M D, Henderson C M B, McCammon C A
	Physics and Chemistry of Minerals 29 (2002) 562-570
	Temperature-dependent Fe-Mn order-disorder behaviour in amphiboles
	Sample: BM40798, T = 500 C
	Locality: Langban, Sweden
	_database_code_amcsd 0008729
	9.68020 18.3852 5.34547 90 101.9161 90 C2/m
	atom x y z occ Biso
	MnM1 0 .0880 .5 .198 1.30
	FeM1 0 .0880 .5 .651 1.30
	MgM1 0 .0880 .5 .151 1.30
	MnM2 0 .1793 0 .225 .47
	FeM2 0 .1793 0 .397 .47
	MgM2 0 .1793 0 .378 .47
	MnM3 0 0 0 .114 2.75
	FeM3 0 0 0 .692 2.75
	MgM3 0 0 0 .194 2.75
	MnM4 0 .2570 .5 .469 4.6
	CaM4 0 .2570 .5 .050 4.6
	FeM4 0 .2570 .5 .481 4.6
	SiT1 .2813 .0841 .2669 .953 1.14
	FeT1 .2813 .0841 .2669 .047 1.14
	SiT2 .3010 .1659 .7849 1.04
	H1 .1988 0 .706 11.8
	O1 .1126 .0883 .2090 1.49
	O2 .1241 .1737 .7099 1.44
	O3 .1148 0 .7146 1.37
	O4 .3762 .2404 .7670 1.80
	O5 .3465 .1272 .0543 1.84
	O6 .3471 .1208 .5529 1.79
	O7 .3345 0 .2691 1.71
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	Manganogrunerite
	Reece J J, Redfern S A T, Welch M D, Henderson C M B, McCammon C A
	Physics and Chemistry of Minerals 29 (2002) 562-570
	Temperature-dependent Fe-Mn order-disorder behaviour in amphiboles
	Sample: BM40798, T = 550 C
	Locality: Langban, Sweden
	_database_code_amcsd 0008730
	9.68373 18.3884 5.34604 90 101.8916 90 C2/m
	atom x y z occ Biso
	MnM1 0 .0880 .5 .195 1.56
	FeM1 0 .0880 .5 .652 1.56
	MgM1 0 .0880 .5 .153 1.56
	MnM2 0 .1794 0 .236 .60
	FeM2 0 .1794 0 .387 .60
	MgM2 0 .1794 0 .377 .60
	MnM3 0 0 0 .115 3.07
	FeM3 0 0 0 .695 3.07
	MgM3 0 0 0 .190 3.07
	MnM4 0 .2568 .5 .462 5.0
	CaM4 0 .2568 .5 .050 5.0
	FeM4 0 .2568 .5 .488 5.0
	SiT1 .2821 .0839 .2658 .953 1.35
	FeT1 .2821 .0839 .2658 .047 1.35
	SiT2 .3001 .1663 .7852 1.16
	H1 .1934 0 .695 13.1
	O1 .1123 .0885 .2081 1.60
	O2 .1250 .1740 .7108 1.65
	O3 .1138 0 .7126 1.57
	O4 .3769 .2407 .7672 1.93
	O5 .3465 .1272 .0543 1.97
	O6 .3473 .1210 .5523 2.12
	O7 .3340 0 .2700 1.94
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	Manganogrunerite
	Reece J J, Redfern S A T, Welch M D, Henderson C M B, McCammon C A
	Physics and Chemistry of Minerals 29 (2002) 562-570
	Temperature-dependent Fe-Mn order-disorder behaviour in amphiboles
	Sample: BM40798 II, T = 550 C
	Locality: Langban, Sweden
	_database_code_amcsd 0008731
	9.68170 18.3862 5.34561 90 101.8999 90 C2/m
	atom x y z occ Biso
	MnM1 0 .0873 .5 .195 1.57
	FeM1 0 .0873 .5 .654 1.57
	MgM1 0 .0873 .5 .151 1.57
	MnM2 0 .1792 0 .230 .57
	FeM2 0 .1792 0 .389 .57
	MgM2 0 .1792 0 .381 .57
	MnM3 0 0 0 .110 3.04
	FeM3 0 0 0 .703 3.04
	MgM3 0 0 0 .187 3.04
	MnM4 0 .2568 .5 .470 4.8
	CaM4 0 .2568 .5 .050 4.8
	FeM4 0 .2568 .5 .480 4.8
	SiT1 .2819 .0842 .2666 .953 1.26
	FeT1 .2819 .0842 .2666 .047 1.26
	SiT2 .2999 .1660 .7842 1.13
	H1 .1960 0 .698 12.6
	O1 .1126 .0880 .2083 1.52
	O2 .1242 .1738 .7107 1.67
	O3 .1141 0 .7123 1.60
	O4 .3766 .2405 .7652 1.86
	O5 .3465 .1275 .0547 1.99
	O6 .3476 .1207 .5527 2.08
	O7 .3355 0 .2720 1.86
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	Manganogrunerite
	Reece J J, Redfern S A T, Welch M D, Henderson C M B, McCammon C A
	Physics and Chemistry of Minerals 29 (2002) 562-570
	Temperature-dependent Fe-Mn order-disorder behaviour in amphiboles
	Sample: BM40798, T = 600 C
	Locality: Langban, Sweden
	_database_code_amcsd 0008732
	9.68509 18.3886 5.34607 90 101.8720 90 C2/m
	atom x y z occ Biso
	MnM1 0 .0873 .5 .199 1.71
	FeM1 0 .0873 .5 .658 1.71
	MgM1 0 .0873 .5 .116 1.71
	MnM2 0 .1796 0 .248 .66
	FeM2 0 .1796 0 .362 .66
	MgM2 0 .1796 0 .390 .66
	MnM3 0 0 0 .129 3.10
	FeM3 0 0 0 .684 3.10
	MgM3 0 0 0 .187 3.10
	MnM4 0 .2563 .5 .437 5.2
	CaM4 0 .2563 .5 .050 5.2
	FeM4 0 .2563 .5 .513 5.2
	SiT1 .2820 .0841 .2666 .953 1.53
	FeT1 .2820 .0841 .2666 .047 1.53
	SiT2 .2999 .1660 .7839 1.16
	H1 .1938 0 .698 13.3
	O1 .1123 .0882 .2097 1.70
	O2 .1242 .1737 .7099 1.69
	O3 .1139 0 .7120 1.82
	O4 .3763 .2403 .7663 2.03
	O5 .3462 .1271 .0543 2.03
	O6 .3480 .1210 .5521 2.28
	O7 .3344 0 .2709 2.04
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	Manganogrunerite
	Reece J J, Redfern S A T, Welch M D, Henderson C M B, McCammon C A
	Physics and Chemistry of Minerals 29 (2002) 562-570
	Temperature-dependent Fe-Mn order-disorder behaviour in amphiboles
	Sample: BM40798 II, T = 600 C
	Locality: Langban, Sweden
	_database_code_amcsd 0008733
	9.68245 18.3848 5.34572 90 101.8796 90 C2/m
	atom x y z occ Biso
	MnM1 0 .0870 .5 .196 1.77
	FeM1 0 .0870 .5 .652 1.77
	MgM1 0 .0870 .5 .152 1.77
	MnM2 0 .1793 0 .243 .58
	FeM2 0 .1793 0 .360 .58
	MgM2 0 .1793 0 .397 .58
	MnM3 0 0 0 .119 3.05
	FeM3 0 0 0 .730 3.05
	MgM3 0 0 0 .151 3.05
	MnM4 0 .2562 .5 .452 5.8
	CaM4 0 .2562 .5 .050 5.8
	FeM4 0 .2562 .5 .498 5.8
	SiT1 .2830 .0838 .2672 .953 1.39
	FeT1 .2830 .0838 .2672 .047 1.39
	SiT2 .2989 .1663 .7834 1.31
	H1 .1936 0 .702 14.5
	O1 .1131 .0881 .2094 1.79
	O2 .1238 .1737 .7106 1.70
	O3 .1136 0 .7110 1.84
	O4 .3769 .2407 .7661 1.98
	O5 .3466 .1272 .0538 2.04
	O6 .3473 .1210 .5521 2.37
	O7 .3350 0 .2712 1.96
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	Wadsleyite II
	Smyth J R, Holl C M, Langenhorst F, Laustsen H M S, Rossman G R, Kleppe A,
	McCammon C A, Kawamoto T, van Aken P A
	Physics and Chemistry of Minerals 31 (2005) 691-705
	Crystal chemistry of wadsleyite II and water in the Earth's interior
	Sample: 1
	Reported formula: Mg1.71 Fe.18 Al.01 H.33 Si.96 O4
	_database_code_amcsd 0008922
	5.6884 28.9238 8.2382 90 90 90 Imma
	atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
	Mg1 .25 .25 .75 .0092 .0099 .0081 .0096 0 .0046 0
	Mg2 .5 .19993 .4938 .0110 .013 .0051 .0146 0 0 .0004
	Mg3 .5 .10025 .5287 .96 .0083 .0096 .0068 .0084 0 0 -.0001
	Fe2+3 .5 .10025 .5287 .02 .0083 .0096 .0068 .0084 0 0 -.0001
	Fe3+3 .5 .10025 .5287 .02 .0083 .0096 .0068 .0084 0 0 -.0001
	Mg4 .5 0 .5 .0109 .012 .006 .014 0 0 -.0026
	Mg5 .25 .14993 .25 .904 .0091 .0081 .0112 .0081 0 -.0038 0
	Mg6 .25 .04885 .25 .954 .0069 .0061 .0090 .0058 0 -.0003 0
	Si1 0 .25 .3774 .253 .0068 .0055 .0068 .0080 0 0 0
	Si2 0 .15249 .6167 .458 .0050 .0057 .0043 .0048 0 0 .0002
	Si3 0 .04869 .6157 .502 .0073 .0063 .0077 .0078 0 0 .0001
	O1 0 -.00491 .2570 .5 .0073 .010 .012 .010 0 0 .0025
	O2 0 .09960 .2246 .5 .0109 .0071 .0136 .0119 0 0 .0003
	O3 0 .20301 .2598 .5 .0098 .009 .0109 .0089 0 0 .0007
	O4 .2377 .05008 .5056 .0126 .016 .0110 .0104 -.0025 .0013 -.0007
	O5 .2411 .15066 .5050 .0041 .0023 .0016 .0083 -.002 .0018 .0004
	O6 .2416 .25 .4956 .5 .0096 .006 .012 .011 0 .0032 0
	O7 0 .09990 .7174 .5 .0099 .0087 .0128 .0082 0 0 .0014
	O8 0 .19653 .7468 .5 .0107 .008 .0160 .0081 0 0 .0039
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	Wadsleyite II
	Smyth J R, Holl C M, Langenhorst F, Laustsen H M S, Rossman G R, Kleppe A,
	McCammon C A, Kawamoto T, van Aken P A
	Physics and Chemistry of Minerals 31 (2005) 691-705
	Crystal chemistry of wadsleyite II and water in the Earth's interior
	Sample: 2
	Reported formula: Mg1.60 Fe.22 Al.01 H.44 Si.97 O4
	_database_code_amcsd 0008923
	5.6896 29.104 8.243 90 90 90 Imma
	atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
	Mg1 .25 .25 .75 .852 .0100 .009 .010 .012 0 .0006 0
	Fe2+1 .25 .25 .75 .074 .0100 .009 .010 .012 0 .0006 0
	Fe3+1 .25 .25 .75 .074 .0100 .009 .010 .012 0 .0006 0
	Mg2 .5 .19934 .4927 .0093 .012 .003 .013 0 0 .0004
	Mg3 .5 .0998 .5279 .95 .0098 .0110 .0076 .0106 0 0 .0035
	Fe2+3 .5 .0998 .5279 .025 .0098 .0110 .0076 .0106 0 0 .0035
	Fe3+3 .5 .0998 .5279 .025 .0098 .0110 .0076 .0106 0 0 .0035
	Mg4 .5 0 .5 .91 .012 .011 .010 .016 0 0 -.0022
	Fe2+4 .5 0 .5 .045 .012 .011 .010 .016 0 0 -.0022
	Fe3+4 .5 0 .5 .045 .012 .011 .010 .016 0 0 -.0022
	Mg5 .25 .15017 .25 .854 .0116 .0107 .014 .0102 0 -.0006 0
	Mg6 .25 .04883 .25 .961 .0065 .0091 .0082 .0021 0 -.0023 0
	Si1 0 .25 .3779 .256 .0089 .010 .008 .0087 0 0 0
	Si2 0 .15225 .6163 .425 .0020 .0044 .0004 .0012 0 0 -.0002
	Si3 0 .04876 .6158 .514 .0100 .0072 .0110 .0119 0 0 -.0009
	O1 0 -.0051 .2518 .5 .0133 .014 .015 .011 0 0 -.006
	O2 0 .0998 .2263 .5 .0126 .0060 .020 .012 0 0 -.005
	O3 0 .2029 .2636 .5 .0093 .012 .012 .004 0 0 -.004
	O4 .241 .0512 .5056 .019 .033 .005 .018 .000 -.003 -.002
	O5 .2426 .1517 .5032 .0024 .000 .000 .0063 .001 -.0024 .0001
	O6 .2350 .25 .4948 .5 .0032 -.004 .012 .001 0 -.0032 0
	O7 0 .0990 .7171 .5 .0118 .012 .011 .013 0 0 -.008
	O8 0 .1962 .7429 .5 .0101 .010 .009 .011 0 0 .002
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	Schorlomite
	Chakhmouradian A R, McCammon C A
	Physics and Chemistry of Minerals 32 (2005) 277-289
	Schorlomite: a discussion of the crystal chemistry, formula,
	and inter-species boundaries
	Garnet
	Sample: Afrikanda, Kola Peninsula, Russia
	_database_code_amcsd 0008963
	12.1464 12.1464 12.1464 90 90 90 Ia3d
	atom x y z occ Uiso
	CaX .125 0 .25 .9663 .0110
	Fe2+X .125 0 .25 .0193 .0110
	NaX .125 0 .25 .0077 .0110
	MnX .125 0 .25 .0067 .0110
	Ti4+Y 0 0 0 .4795 .0074
	Fe3+Y 0 0 0 .278 .0074
	Fe2+Y 0 0 0 .0985 .0074
	MgY 0 0 0 .078 .0074
	ZrY 0 0 0 .040 .0074
	AlY 0 0 0 .0245 .0074
	NbY 0 0 0 .0015 .0074
	SiZ .375 0 .25 .7673 .0077
	Fe3+Z .375 0 .25 .1657 .0077
	AlZ .375 0 .25 .057 .0077
	HZ .375 0 .25 .0397 .0077
	O .0373 .0483 .65348 .0122
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	Schorlomite
	Chakhmouradian A R, McCammon C A
	Physics and Chemistry of Minerals 32 (2005) 277-289
	Schorlomite: a discussion of the crystal chemistry, formula,
	and inter-species boundaries
	Garnet
	Sample: Magnet Cove alkaline complex, Hot Springs County, Arkansas
	_database_code_amcsd 0008964
	12.1524 12.1524 12.1524 90 90 90 Ia3d
	atom x y z occ Uiso
	CaX .125 0 .25 .9717 .0097
	Fe2+X .125 0 .25 .0103 .0097
	NaX .125 0 .25 .0067 .0097
	MnX .125 0 .25 .0113 .0097
	Ti4+Y 0 0 0 .527 .0059
	Fe3+Y 0 0 0 .265 .0059
	Fe2+Y 0 0 0 .100 .0059
	MgY 0 0 0 .079 .0059
	ZrY 0 0 0 .028 .0059
	NbY 0 0 0 .001 .0059
	SiZ .375 0 .25 .7543 .0060
	Fe3+Z .375 0 .25 .1933 .0060
	AlZ .375 0 .25 .0523 .0060
	O .03706 .04822 .65335 .0112
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