Titanite
	Speer J A, Gibbs G V
	American Mineralogist 61 (1976) 238-247
	The crystal structure of synthetic titanite, CaTiOSiO4, and the domain textures
	of natural titanites
	_database_code_amcsd 0000500
	7.069 8.722 6.566 90 113.86 90 P2_1/a
	atom x y z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3)
	Ca .2424 .9184 .7512 .01039 .00129 .00294 .00024 -.00050 .00011
	Ti .5134 .7542 .2495 .00348 .00117 .00179 .00011 .00064 .00010
	Si .7486 .9330 .7490 .00224 .00067 .00105 -.00010 .00047 .00001
	O1 .7499 .8202 .2502 .00413 .00191 .00686 .00038 .00346 .00046
	O2 .9108 .8162 .9347 .00565 .00222 .00271 .00025 .00018 .00007
	O3 .3827 .9608 .1459 .00443 .00276 .00279 .00042 .00107 .00047
	O4 .9122 .3165 .4368 .00572 .00224 .00195 .00055 .00057 .00039
	O5 .3813 .4601 .6468 .00391 .00172 .00323 .00058 .00078 .00066
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	Titanite
	Taylor M, Brown G E
	American Mineralogist 61 (1976) 435-447
	High-temperature structural study of the P2_1/a - A2/a phase transition in
	synthetic titanite, CaTiSiO5
	T = 25 deg C
	_database_code_amcsd 0000520
	7.068 8.714 6.562 90 113.82 90 P2_1/a
	atom x y z Biso
	Ca .2439 .4184 .2513 1.26
	Ti .5124 .2557 .7498 .60
	Si .7494 .4327 .2493 .40
	O1 .7497 .3212 .7498 .70
	O2 .9095 .3175 .4329 .75
	O3 .0870 .1851 .0626 .60
	O4 .3813 .4586 .6448 .52
	O5 .6178 .0381 .8520 .73
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	Titanite
	Taylor M, Brown G E
	American Mineralogist 61 (1976) 435-447
	High-temperature structural study of the P2_1/a - A2/a phase transition in
	synthetic titanite, CaTiSiO5
	T = 165 deg C
	_database_code_amcsd 0000521
	7.067 8.726 6.568 90 113.77 90 P2_1/a
	atom x y z Biso
	Ca .2434 .4185 .2521 1.56
	Ti .5110 .2528 .7504 .82
	Si .7536 .4328 .2492 .52
	O1 .7519 .3206 .7513 .90
	O2 .9110 .3186 .4365 .90
	O3 .0901 .1861 .0660 .96
	O4 .3813 .4582 .6442 .82
	O5 .6179 .0384 .8504 .95
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	Titanite
	Taylor M, Brown G E
	American Mineralogist 61 (1976) 435-447
	High-temperature structural study of the P2_1/a - A2/a phase transition in
	synthetic titanite, CaTiSiO5
	T = 270 deg C
	_database_code_amcsd 0000522
	7.060 8.737 6.565 90 113.7 90 *A2/a
	0 .25 -.25
	atom x y z Biso
	Ca .25 .4187 .25 1.81
	Ti .5 .25 .75 1.05
	Si .75 .4331 .25 .62
	O1 .75 .3197 .75 1.06
	O2 .9104 .3160 .4342 1.05
	O3 .3820 .4600 .6467 1.00
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	Titanite
	Taylor M, Brown G E
	American Mineralogist 61 (1976) 435-447
	High-temperature structural study of the P2_1/a - A2/a phase transition in
	synthetic titanite, CaTiSiO5
	T = 515 deg C
	_database_code_amcsd 0000523
	7.077 8.743 6.584 90 113.68 90 *A2/a
	0 .25 -.25
	atom x y z Biso
	Ca .25 .4187 .25 2.41
	Ti .5 .25 .75 1.26
	Si .75 .4330 .25 .76
	O1 .75 .3212 .75 1.38
	O2 .9102 .3166 .4346 1.37
	O3 .3816 .4603 .6477 1.29
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	Titanite
	Taylor M, Brown G E
	American Mineralogist 61 (1976) 435-447
	High-temperature structural study of the P2_1/a - A2/a phase transition in
	synthetic titanite, CaTiSiO5
	T = 740 deg C
	_database_code_amcsd 0000524
	7.083 8.753 6.596 90 113.55 90 *A2/a
	0 .25 -.25
	atom x y z Biso
	Ca .25 .4191 .25 2.94
	Ti .5 .25 .75 1.47
	Si .75 .4328 .25 .93
	O1 .75 .3210 .75 1.70
	O2 .9093 .3167 .4341 1.73
	O3 .3817 .4601 .6482 1.57
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	Titanite
	Hollabaugh C L, Foit F F
	American Mineralogist 69 (1984) 725-732
	The crystal structure of an Al-rich titanite from Grisons, Switzerland
	_database_code_amcsd 0000942
	7.050 8.681 6.539 90 113.9 90 A2/a
	atom x y z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3)
	Ca .25 .1672 0 .01026 .00103 .00318 0 -.00071 0
	Ti .5 0 .5 .00760 .00160 .00204 .00151 0.00063 -.00008
	Si .75 .1831 0 .00210 .00068 .00231 0 0.00084 0
	O1 .75 .0714 .5 .00262 .00137 .00592 0 0.00230 0
	O2 .9098 .0664 .1855 .00358 .00189 .00242 .00083 0.00000 0.00030
	O3 .3818 .2107 .3974 .00340 .00164 .00320 .00046 0.00154 0.00036
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	Titanite
	Hollabaugh C L, Foit F F
	American Mineralogist 69 (1984) 725-732
	The crystal structure of an Al-rich titanite from Grisons, Switzerland
	_database_code_amcsd 0000943
	7.050 8.681 6.539 90 113.9 90 P2_1/a
	atom x y z Biso
	Ca .2327 .9172 .7545 .44
	Ti .5149 .7541 .2493 .32
	Si .7562 .9327 .7570 .24
	O1 .7465 .8213 .2362 .38
	O2 .9209 .8231 .9376 .58
	O3 .3837 .9652 .1421 .52
	O4 .9010 .3109 .4345 .22
	O5 .3798 .4562 .6523 .35
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	Titanite
	Hollabaugh C L, Foit F F
	American Mineralogist 69 (1984) 725-732
	The crystal structure of an Al-rich titanite from Grisons, Switzerland
	_database_code_amcsd 0000944
	7.050 8.681 6.539 90 113.9 90 P2_1
	atom x y z Biso
	Ca1 .5001 .9179 .7498 .55
	Ca2 .0253 .0835 .2442 .48
	Ti1 .7662 .7559 .2486 .42
	Ti2 .7356 .2491 .7506 .35
	Si1 .9971 .9305 .7583 .75
	Si2 .4912 .0653 .2462 -.01
	O1a .9889 .8162 .2459 .40
	O1b .5011 .1736 .7686 .31
	O2a .1671 .8214 .9456 .93
	O2b .3261 .1799 .0682 .18
	O3a .6327 .9608 .1389 -.06
	O3b .8748 .0421 .8595 1.13
	O4a .1547 .3046 .4304 .36
	O4b .3534 .6808 .5626 .14
	O5a .6278 .4544 .6533 .93
	O5b .8612 .5339 .3432 .16
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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 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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	Titanite
	Kunz M, Xirouchakis D, Lindsley D H, Hausermann D
	American Mineralogist 81 (1996) 1527-1530
	High-pressure phase transition in titanite (CaTiOSiO4)
	Sample: at 6.95 GPa
	Note: this is a not titanite but instead is a high-pressure polymorph of Ca,
	transfomred by pressure acting on titanite
	_database_code_amcsd 0001850
	6.8912 8.6234 6.4065 90 113.057 90 A2/a
	atom x y z Uiso
	Ca .25 .1666 0 .019
	Ti .5 0 .5 .016
	Si .75 .188 0 .014
	O1 .75 .061 .5 .011
	O2 .922 .0712 .179 .011
	O3 .392 .216 .391 .011
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	Titanite
	Hughes J M, Bloodaxe E S, Hanchar J M, Foord E E
	American Mineralogist 82 (1997) 512-516
	Incorporation of rare earth elements in titanite: Stabilization of the A2/a
	dimorph by creation of antiphase boundaries
	Sample: natural
	_database_code_amcsd 0001898
	7.0425 8.7155 6.5376 90 113.629 90 A2/a
	atom x y z Biso
	Ti .5 0 .5 .75
	Ca .25 .16684 0 1.54
	Si .75 .1828 0 .67
	O1 .75 .0744 .5 .88
	O2 .9127 .0667 .1834 1.10
	O3 .3798 .2105 .3949 1.03
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	Titanite
	Hughes J M, Bloodaxe E S, Hanchar J M, Foord E E
	American Mineralogist 82 (1997) 512-516
	Incorporation of rare earth elements in titanite: Stabilization of the A2/a
	dimorph by creation of antiphase boundaries
	Sample: La-Al
	_database_code_amcsd 0001899
	7.0348 8.7119 6.5498 90 113.712 90 A2/a
	atom x y z Biso
	Ti .5 0 .5 .693
	Ca .25 .16868 0 1.058
	Si .75 .18262 0 .417
	O1 .75 .0698 .5 .69
	O2 .9114 .0661 .1853 .77
	O3 .3827 .2108 .3970 .68
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	Titanite
	Hughes J M, Bloodaxe E S, Hanchar J M, Foord E E
	American Mineralogist 82 (1997) 512-516
	Incorporation of rare earth elements in titanite: Stabilization of the A2/a
	dimorph by creation of antiphase boundaries
	Sample: Dy-Al
	_database_code_amcsd 0001900
	7.0280 8.7025 6.5434 90 113.6813 90 A2/a
	atom x y z Biso
	Ti .5 0 .5 .64
	Ca .25 .16922 0 1.01
	Si .75 .1824 0 .58
	O1 .75 .0705 .5 .91
	O2 .9112 .0663 .1846 .86
	O3 .3817 .2107 .3971 .79
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	Titanite
	Hughes J M, Bloodaxe E S, Hanchar J M, Foord E E
	American Mineralogist 82 (1997) 512-516
	Incorporation of rare earth elements in titanite: Stabilization of the A2/a
	dimorph by creation of antiphase boundaries
	Sample: Dy-Al
	_database_code_amcsd 0001901
	7.057 8.710 6.555 90 113.84 90 P2_1/a
	atom x y z Biso
	Ti .50870 .7526 .2496 .54
	Ca .2451 .91831 .7504 .97
	Si .7497 .9328 .7503 .21
	O1 .7487 .8209 .2482 .55
	O2 .9106 .8172 .9355 .51
	O3 .3830 .9599 .1461 .49
	O4 .9113 .3155 .4355 .57
	O5 .3819 .4615 .6486 .53
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	Titanite
	Chrosch J, Colombo M, Malcherek T, Salje E K H, Groat L A, Bismayer U
	American Mineralogist 83 (1998) 1083-1091
	Thermal annealing behaviour of radiation damaged titanite
	Sample is heated Cardiff titanite, 1123 K for 3 days
	_database_code_amcsd 0002030
	7.0469 8.6901 6.5372 90 113.944 90 A2/a
	atom x y z occ Uiso
	Ti .5 0 .5 .74 .021
	Al .5 0 .5 .26 .021
	Ca .25 .1669 0 .033
	Si .75 .181 0 .018
	O1 .75 .066 .5 .025
	O2 .909 .062 .193 .019
	O3 .367 .291 .350 .018
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	Titanite
	Angel R J, Kunz M, Miletich R, Woodland A B, Koch M, Knoche R L
	American Mineralogist 84 (1999) 282-287
	Effect of isovalent Si,Ti substitution on the bulk moduli of Ca(Ti1-xSix)SiO5
	titanites
	P = 1.0 GPa
	_database_code_amcsd 0002102
	6.5297 8.3823 6.3227 90 113.087 90 *A2/a
	0 .25 .25
	atom x y z
	Ca .25 .4202 .25
	SiVI .5 .25 .75
	SiIV .75 .4361 .25
	O1 .75 .3098 .75
	O2 .9201 .3184 .4481
	O3 .3985 .4497 .6547
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	Titanite
	Angel R J, Kunz M, Miletich R, Woodland A B, Koch M, Knoche R L
	American Mineralogist 84 (1999) 282-287
	Effect of isovalent Si,Ti substitution on the bulk moduli of Ca(Ti1-xSix)SiO5
	titanites
	P = 2.6 GPa
	_database_code_amcsd 0002103
	6.5096 8.3636 6.2954 90 112.960 90 *A2/a
	0 .25 .25
	atom x y z
	Ca .25 .4197 .25
	SiVI .5 .25 .75
	SiIV .75 .4378 .25
	O1 .75 .3108 .75
	O2 .915 .3178 .4461
	O3 .408 .4510 .655
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	Titanite
	Angel R J, Kunz M, Miletich R, Woodland A B, Koch M, Knoche R L
	American Mineralogist 84 (1999) 282-287
	Effect of isovalent Si,Ti substitution on the bulk moduli of Ca(Ti1-xSix)SiO5
	titanites
	P = 4.4 GPa
	_database_code_amcsd 0002104
	6.4850 8.3431 6.2653 90 112.784 90 *A2/a
	0 .25 .25
	atom x y z
	Ca .25 .4194 .25
	SiVI .5 .25 .75
	SiIV .75 .4378 .25
	O1 .75 .3115 .75
	O2 .928 .3191 .4475
	O3 .396 .4507 .6514
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	Titanite
	Angel R J, Kunz M, Miletich R, Woodland A B, Koch M, Knoche R L
	American Mineralogist 84 (1999) 282-287
	Effect of isovalent Si,Ti substitution on the bulk moduli of Ca(Ti1-xSix)SiO5
	titanites
	P = 5.8 GPa
	_database_code_amcsd 0002105
	6.4699 8.3294 6.2444 90 112.688 90 *A2/a
	0 .25 .25
	atom x y z
	Ca .25 .4191 .25
	SiVI .5 .25 .75
	SiIV .75 .4369 .25
	O1 .75 .3098 .75
	O2 .916 .3194 .4446
	O3 .393 .4497 .6487
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	Titanite
	Troitzsch U, Ellis D J
	American Mineralogist 84 (1999) 1162-1169
	The synthesis and crystal structure of CaAlFSiO4, the Al-F analog of titanite
	_database_code_amcsd 0002273
	6.9149 8.5064 6.4384 90 114.684 90 A2/a
	atom x y z Biso
	Ca .25 .1637 0 1.50
	Al .5 0 .5 1.75
	Si .75 .1860 0 1.21
	F1 .75 .0709 .5 1.15
	O2 .9031 .0667 .1904 0.80
	O3 .3887 .2011 .4031 0.79
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	Titanite
	Kunz M, Arlt T, Stolz J
	American Mineralogist 85 (2000) 1465-1473
	In situ powder diffraction study of titanite (CaTiOSiO4) at high pressure
	and high temperature
	Sample #001 at P = 0.21 GPa, T = 300 K
	_database_code_amcsd 0002524
	7.0572 8.7108 6.5534 90 113.786 90 P2_1/a
	atom x y z
	Ca .239 .913 .750
	Ti .527 .753 .246
	Si .759 .934 .774
	O1 .766 .810 .270
	O2 .897 .800 .928
	O3 .353 .945 .125
	O4 .895 .338 .436
	O5 .378 .468 .646
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	Titanite
	Kunz M, Arlt T, Stolz J
	American Mineralogist 85 (2000) 1465-1473
	In situ powder diffraction study of titanite (CaTiOSiO4) at high pressure
	and high temperature
	Sample #002 at P = 0.87 GPa, T = 609 K
	_database_code_amcsd 0002525
	7.0512 8.7141 6.5521 90 113.735 90 P2_1/a
	atom x y z
	Ca .244 .924 .744
	Ti .503 .747 .241
	Si .738 .923 .756
	O1 .871 .780 .251
	O2 .926 .816 .932
	O3 .378 .955 .142
	O4 .930 .310 .433
	O5 .389 .466 .682
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	Titanite
	Kunz M, Arlt T, Stolz J
	American Mineralogist 85 (2000) 1465-1473
	In situ powder diffraction study of titanite (CaTiOSiO4) at high pressure
	and high temperature
	Sample #003 at P = 0.71 GPa, T = 483 K
	_database_code_amcsd 0002526
	7.0494 8.7102 6.5484 90 113.742 90 P2_1/a
	atom x y z
	Ca .255 .919 .757
	Ti .499 .748 .256
	Si .735 .929 .752
	O1 .755 .806 .251
	O2 .920 .817 .923
	O3 .386 .947 .162
	O4 .918 .308 .438
	O5 .370 .468 .656
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	Titanite
	Kunz M, Arlt T, Stolz J
	American Mineralogist 85 (2000) 1465-1473
	In situ powder diffraction study of titanite (CaTiOSiO4) at high pressure
	and high temperature
	Sample #004 at P = 1.21 GPa, T = 670 K
	_database_code_amcsd 0002527
	7.0442 8.7132 6.5476 90 113.705 90 P2_1/a
	atom x y z
	Ca .264 .914 .743
	Ti .517 .751 .243
	Si .736 .932 .757
	O1 .784 .814 .235
	O2 .907 .807 .933
	O3 .367 .950 .139
	O4 .922 .319 .452
	O5 .371 .461 .674
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	Titanite
	Kunz M, Arlt T, Stolz J
	American Mineralogist 85 (2000) 1465-1473
	In situ powder diffraction study of titanite (CaTiOSiO4) at high pressure
	and high temperature
	Sample #005 at P = 1.26 GPa, T = 648 K
	_database_code_amcsd 0002528
	7.0391 8.7100 6.5433 90 113.686 90 P2_1/a
	atom x y z
	Ca .264 .913 .738
	Ti .525 .748 .246
	Si .726 .936 .752
	O1 .750 .829 .249
	O2 .899 .813 .923
	O3 .369 .949 .126
	O4 .929 .319 .452
	O5 .368 .454 .678
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	Titanite
	Kunz M, Arlt T, Stolz J
	American Mineralogist 85 (2000) 1465-1473
	In situ powder diffraction study of titanite (CaTiOSiO4) at high pressure
	and high temperature
	Sample #006 at P = 1.23 GPa, T = 628 K
	_database_code_amcsd 0002529
	7.0411 8.7106 6.5441 90 113.682 90 P2_1/a
	atom x y z
	Ca .265 .915 .739
	Ti .512 .746 .244
	Si .728 .935 .756
	O1 .736 .818 .249
	O2 .902 .813 .918
	O3 .367 .944 .124
	O4 .920 .316 .442
	O5 .373 .462 .672
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	Titanite
	Kunz M, Arlt T, Stolz J
	American Mineralogist 85 (2000) 1465-1473
	In situ powder diffraction study of titanite (CaTiOSiO4) at high pressure
	and high temperature
	Sample #007 at P = 1.70 GPa, T = 627 K
	_database_code_amcsd 0002530
	7.0246 8.7037 6.5329 90 113.619 90 A2/a
	atom x y z
	Ca .25 .1608 0
	Ti 1/2 0 1/2
	Si 3/4 .182 0
	O1 3/4 .073 1/2
	O3 .894 .064 .195
	O5 .376 .211 .402
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	Titanite
	Kunz M, Arlt T, Stolz J
	American Mineralogist 85 (2000) 1465-1473
	In situ powder diffraction study of titanite (CaTiOSiO4) at high pressure
	and high temperature
	Sample #008 at P = 1.69 GPa, T = 518 K
	_database_code_amcsd 0002531
	7.0187 8.6965 6.5243 90 113.594 90 P2_1/a
	atom x y z
	Ca .266 .912 .754
	Ti .525 .756 .254
	Si .753 .931 .745
	O1 .808 .813 .241
	O2 .916 .813 .934
	O3 .392 .968 .176
	O4 .910 .319 .453
	O5 .369 .454 .649
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	Titanite
	Kunz M, Arlt T, Stolz J
	American Mineralogist 85 (2000) 1465-1473
	In situ powder diffraction study of titanite (CaTiOSiO4) at high pressure
	and high temperature
	Sample #009 at P = 1.77 GPa, T = 555 K
	_database_code_amcsd 0002532
	7.0186 8.6983 6.5272 90 113.617 90 P2_1/a
	atom x y z
	Ca .274 .911 .766
	Ti .519 .755 .254
	Si .755 .934 .748
	O1 .869 .788 .247
	O2 .912 .811 .940
	O3 .403 .971 .176
	O4 .942 .319 .432
	O5 .387 .458 .655
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	Titanite
	Kunz M, Arlt T, Stolz J
	American Mineralogist 85 (2000) 1465-1473
	In situ powder diffraction study of titanite (CaTiOSiO4) at high pressure
	and high temperature
	Sample #010 at P = 1.84 GPa, T = 581 K
	_database_code_amcsd 0002533
	7.0169 8.6981 6.5264 90 113.603 90 A2/a
	atom x y z
	Ca .25 .159 0
	Ti 1/2 0 1/2
	Si 3/4 .188 0
	O1 3/4 .075 1/2
	O3 .912 .069 .186
	O5 .380 .213 .395
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	Titanite
	Kunz M, Arlt T, Stolz J
	American Mineralogist 85 (2000) 1465-1473
	In situ powder diffraction study of titanite (CaTiOSiO4) at high pressure
	and high temperature
	Sample #011 at P = 1.88 GPa, T = 560 K
	_database_code_amcsd 0002534
	7.0158 8.6986 6.5257 90 113.592 90 A2/a
	atom x y z
	Ca .25 .159 0
	Ti 1/2 0 1/2
	Si 3/4 .188 0
	O1 3/4 .079 1/2
	O3 .915 .069 .187
	O5 .384 .213 .401
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	Titanite
	Kunz M, Arlt T, Stolz J
	American Mineralogist 85 (2000) 1465-1473
	In situ powder diffraction study of titanite (CaTiOSiO4) at high pressure
	and high temperature
	Sample #012 at P = 2.87 GPa, T = 666 K
	_database_code_amcsd 0002535
	6.9915 8.6881 6.5068 90 113.492 90 A2/a
	atom x y z
	Ca .25 .163 0
	Ti 1/2 0 1/2
	Si 3/4 .193 0
	O1 3/4 .063 1/2
	O3 .916 .067 .175
	O5 .401 .220 .402
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	Titanite
	Kunz M, Arlt T, Stolz J
	American Mineralogist 85 (2000) 1465-1473
	In situ powder diffraction study of titanite (CaTiOSiO4) at high pressure
	and high temperature
	Sample #013 at P = 3.25 GPa, T = 538 K
	_database_code_amcsd 0002536
	6.9754 8.6723 6.4885 90 113.443 90 A2/a
	atom x y z
	Ca .25 .164 0
	Ti 1/2 0 1/2
	Si 3/4 .196 0
	O1 3/4 .063 1/2
	O3 .919 .072 .176
	O5 .405 .225 .396
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	Titanite
	Kunz M, Arlt T, Stolz J
	American Mineralogist 85 (2000) 1465-1473
	In situ powder diffraction study of titanite (CaTiOSiO4) at high pressure
	and high temperature
	Sample #014 at P = 3.19 GPa, T = 490 K
	_database_code_amcsd 0002537
	6.9749 8.6726 6.4885 90 113.466 90 A2/a
	atom x y z
	Ca .25 .162 0
	Ti 1/2 0 1/2
	Si 3/4 .195 0
	O1 3/4 .050 1/2
	O3 .925 .067 .173
	O5 .404 .220 .401
	Download AMC data (View Text File) Download CIF data (View Text File) Download diffraction data (View Text File) View JMOL 3-D Structure (permalink)
	Titanite
	Kunz M, Arlt T, Stolz J
	American Mineralogist 85 (2000) 1465-1473
	In situ powder diffraction study of titanite (CaTiOSiO4) at high pressure
	and high temperature
	Sample #015 at P = 3.13 GPa, T = 448 K
	_database_code_amcsd 0002538
	6.9736 8.6716 6.4889 90 113.487 90 A2/a
	atom x y z
	Ca .25 .162 0
	Ti 1/2 0 1/2
	Si 3/4 .195 0
	O1 3/4 .048 1/2
	O3 .929 .068 .176
	O5 .402 .214 .395
	Download AMC data (View Text File) Download CIF data (View Text File) Download diffraction data (View Text File) View JMOL 3-D Structure (permalink)
	Titanite
	Kunz M, Arlt T, Stolz J
	American Mineralogist 85 (2000) 1465-1473
	In situ powder diffraction study of titanite (CaTiOSiO4) at high pressure
	and high temperature
	Sample #016 at P = 2.88 GPa, T = 371 K
	_database_code_amcsd 0002539
	6.9786 8.6726 6.4910 90 113.491 90 A2/a
	atom x y z
	Ca .25 .165 0
	Ti 1/2 0 1/2
	Si 3/4 .188 0
	O1 3/4 .051 1/2
	O3 .924 .067 .180
	O5 .391 .214 .394
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	Titanite
	Kunz M, Arlt T, Stolz J
	American Mineralogist 85 (2000) 1465-1473
	In situ powder diffraction study of titanite (CaTiOSiO4) at high pressure
	and high temperature
	Sample #017 at P = 2.66 GPa, T = 303 K
	_database_code_amcsd 0002540
	6.9820 8.6748 6.4924 90 113.498 90 P2_1/a
	atom x y z
	Ca .253 .916 .744
	Ti .493 .732 .246
	Si .712 .935 .752
	O1 .727 .802 .242
	O2 .901 .816 .921
	O3 .419 .950 .146
	O4 .952 .308 .434
	O5 .376 .477 .670
	Download AMC data (View Text File) Download CIF data (View Text File) Download diffraction data (View Text File) View JMOL 3-D Structure (permalink)
	Titanite
	Kunz M, Arlt T, Stolz J
	American Mineralogist 85 (2000) 1465-1473
	In situ powder diffraction study of titanite (CaTiOSiO4) at high pressure
	and high temperature
	Sample #018 at P = 3.56 GPa, T = 658 K
	_database_code_amcsd 0002541
	6.9737 8.6760 6.4902 90 113.434 90 A2/a
	atom x y z
	Ca .25 .168 0
	Ti 1/2 0 1/2
	Si 3/4 .191 0
	O1 3/4 .058 1/2
	O3 .926 .067 .175
	O5 .395 .216 .397
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	Titanite
	Kunz M, Arlt T, Stolz J
	American Mineralogist 85 (2000) 1465-1473
	In situ powder diffraction study of titanite (CaTiOSiO4) at high pressure
	and high temperature
	Sample #019 at P = 3.97 GPa, T = 659 K
	_database_code_amcsd 0002542
	6.9656 8.6709 6.4816 90 113.399 90 A2/a
	atom x y z
	Ca .25 .166 0
	Ti 1/2 0 1/2
	Si 3/4 .193 0
	O1 3/4 .052 1/2
	O3 .930 .069 .176
	O5 .398 .219 .390
	Download AMC data (View Text File) Download CIF data (View Text File) Download diffraction data (View Text File) View JMOL 3-D Structure (permalink)
	Titanite
	Kunz M, Arlt T, Stolz J
	American Mineralogist 85 (2000) 1465-1473
	In situ powder diffraction study of titanite (CaTiOSiO4) at high pressure
	and high temperature
	Sample #020 at P = 4.29 GPa, T = 618 K
	_database_code_amcsd 0002543
	6.9560 8.6644 6.4713 90 113.358 90 A2/a
	atom x y z
	Ca .25 .166 0
	Ti 1/2 0 1/2
	Si 3/4 .195 0
	O1 3/4 .053 1/2
	O3 .926 .070 .174
	O5 .396 .219 .387
	Download AMC data (View Text File) Download CIF data (View Text File) Download diffraction data (View Text File) View JMOL 3-D Structure (permalink)
	Titanite
	Kunz M, Arlt T, Stolz J
	American Mineralogist 85 (2000) 1465-1473
	In situ powder diffraction study of titanite (CaTiOSiO4) at high pressure
	and high temperature
	Sample #021 at P = 4.26 GPa, T = 568 K
	_database_code_amcsd 0002544
	6.9529 8.6610 6.4677 90 113.347 90 A2/a
	atom x y z
	Ca .25 .166 0
	Ti 1/2 0 1/2
	Si 3/4 .196 0
	O1 3/4 .057 1/2
	O3 .921 .069 .170
	O5 .398 .214 .392
	Download AMC data (View Text File) Download CIF data (View Text File) Download diffraction data (View Text File) View JMOL 3-D Structure (permalink)
	Titanite
	Kunz M, Arlt T, Stolz J
	American Mineralogist 85 (2000) 1465-1473
	In situ powder diffraction study of titanite (CaTiOSiO4) at high pressure
	and high temperature
	Sample #022 at P = 4.11 GPa, T = 525 K
	_database_code_amcsd 0002545
	6.9540 8.6603 6.4674 90 113.348 90 A2/a
	atom x y z
	Ca .25 .163 0
	Ti 1/2 0 1/2
	Si 3/4 .197 0
	O1 3/4 .048 1/2
	O3 .924 .071 .172
	O5 .396 .217 .388
	Download AMC data (View Text File) Download CIF data (View Text File) Download diffraction data (View Text File) View JMOL 3-D Structure (permalink)
	Titanite
	Kunz M, Arlt T, Stolz J
	American Mineralogist 85 (2000) 1465-1473
	In situ powder diffraction study of titanite (CaTiOSiO4) at high pressure
	and high temperature
	Sample #023 at P = 4.10 GPa, T = 483 K
	_database_code_amcsd 0002546
	6.9527 8.6576 6.4666 90 113.349 90 A2/a
	atom x y z
	Ca .25 .165 0
	Ti 1/2 0 1/2
	Si 3/4 .188 0
	O1 3/4 .043 1/2
	O3 .923 .072 .179
	O5 .396 .219 .394
	Download AMC data (View Text File) Download CIF data (View Text File) Download diffraction data (View Text File) View JMOL 3-D Structure (permalink)
	Titanite
	Kunz M, Arlt T, Stolz J
	American Mineralogist 85 (2000) 1465-1473
	In situ powder diffraction study of titanite (CaTiOSiO4) at high pressure
	and high temperature
	Sample #024 at P = 3.86 GPa, T = 399 K
	_database_code_amcsd 0002547
	6.9543 8.6586 6.4707 90 113.380 90 A2/a
	atom x y z
	Ca .25 .161 0
	Ti 1/2 0 1/2
	Si 3/4 .196 0
	O1 3/4 .032 1/2
	O3 .928 .076 .177
	O5 .393 .215 .387
	Download AMC data (View Text File) Download CIF data (View Text File) Download diffraction data (View Text File) View JMOL 3-D Structure (permalink)
	Titanite
	Kunz M, Arlt T, Stolz J
	American Mineralogist 85 (2000) 1465-1473
	In situ powder diffraction study of titanite (CaTiOSiO4) at high pressure
	and high temperature
	Sample #025 at P = 3.63 GPa, T = 301 K
	_database_code_amcsd 0002548
	6.9559 8.6586 6.4672 90 113.376 90 A2/a
	atom x y z
	Ca .25 .165 0
	Ti 1/2 0 1/2
	Si 3/4 .196 0
	O1 3/4 .047 1/2
	O3 .925 .071 .169
	O5 .398 .217 .394
	Download AMC data (View Text File) Download CIF data (View Text File) Download diffraction data (View Text File) View JMOL 3-D Structure (permalink)
	Titanite
	Kunz M, Arlt T, Stolz J
	American Mineralogist 85 (2000) 1465-1473
	In situ powder diffraction study of titanite (CaTiOSiO4) at high pressure
	and high temperature
	Sample #026 at P = 4.67 GPa, T = 658 K
	_database_code_amcsd 0002549
	6.9496 8.6605 6.4654 90 113.342 90 A2/a
	atom x y z
	Ca .25 .165 0
	Ti 1/2 0 1/2
	Si 3/4 .194 0
	O1 3/4 .057 1/2
	O3 .923 .071 .176
	O5 .394 .219 .383
	Download AMC data (View Text File) Download CIF data (View Text File) Download diffraction data (View Text File) View JMOL 3-D Structure (permalink)
	Titanite
	Kunz M, Arlt T, Stolz J
	American Mineralogist 85 (2000) 1465-1473
	In situ powder diffraction study of titanite (CaTiOSiO4) at high pressure
	and high temperature
	Sample #027 at P = 4.93 GPa, T = 609 K
	_database_code_amcsd 0002550
	6.9413 8.6549 6.4570 90 113.317 90 A2/a
	atom x y z
	Ca .25 .164 0
	Ti 1/2 0 1/2
	Si 3/4 .194 0
	O1 3/4 .051 1/2
	O3 .923 .074 .178
	O5 .397 .221 .386
	Download AMC data (View Text File) Download CIF data (View Text File) Download diffraction data (View Text File) View JMOL 3-D Structure (permalink)
	Titanite
	Kunz M, Arlt T, Stolz J
	American Mineralogist 85 (2000) 1465-1473
	In situ powder diffraction study of titanite (CaTiOSiO4) at high pressure
	and high temperature
	Sample #028 at P = 4.88 GPa, T = 568 K
	_database_code_amcsd 0002551
	6.9410 8.6539 6.4559 90 113.333 90 A2/a
	atom x y z
	Ca .25 .161 0
	Ti 1/2 0 1/2
	Si 3/4 .193 0
	O1 3/4 .049 1/2
	O3 .923 .073 .176
	O5 .386 .217 .380
	Download AMC data (View Text File) Download CIF data (View Text File) Download diffraction data (View Text File) View JMOL 3-D Structure (permalink)
	Titanite
	Kunz M, Arlt T, Stolz J
	American Mineralogist 85 (2000) 1465-1473
	In situ powder diffraction study of titanite (CaTiOSiO4) at high pressure
	and high temperature
	Sample #029 at P = 4.80 GPa, T = 522 K
	_database_code_amcsd 0002552
	6.9409 8.6532 6.4551 90 113.331 90 A2/a
	atom x y z
	Ca .25 .160 0
	Ti 1/2 0 1/2
	Si 3/4 .194 0
	O1 3/4 .049 1/2
	O3 .920 .073 .177
	O5 .388 .216 .381
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	Titanite
	Kunz M, Arlt T, Stolz J
	American Mineralogist 85 (2000) 1465-1473
	In situ powder diffraction study of titanite (CaTiOSiO4) at high pressure
	and high temperature
	Sample #030 at P = 4.75 GPa, T = 469 K
	_database_code_amcsd 0002553
	6.9395 8.6529 6.4550 90 113.338 90 A2/a
	atom x y z
	Ca .25 .161 0
	Ti 1/2 0 1/2
	Si 3/4 .195 0
	O1 3/4 .048 1/2
	O3 .922 .075 .175
	O5 .392 .219 .383
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	Titanite
	Kunz M, Arlt T, Stolz J
	American Mineralogist 85 (2000) 1465-1473
	In situ powder diffraction study of titanite (CaTiOSiO4) at high pressure
	and high temperature
	Sample #031 at P = 4.61 GPa, T = 396 K
	_database_code_amcsd 0002554
	6.9385 8.6498 6.4533 90 113.348 90 A2/a
	atom x y z
	Ca .25 .160 0
	Ti 1/2 0 1/2
	Si 3/4 .196 0
	O1 3/4 .042 1/2
	O3 .919 .077 .177
	O5 .389 .218 .378
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	Titanite
	Kunz M, Arlt T, Stolz J
	American Mineralogist 85 (2000) 1465-1473
	In situ powder diffraction study of titanite (CaTiOSiO4) at high pressure
	and high temperature
	Sample #032 at P = 4.45 GPa, T = 338 K
	_database_code_amcsd 0002555
	6.9399 8.6524 6.4547 90 113.352 90 A2/a
	atom x y z
	Ca .25 .161 0
	Ti 1/2 0 1/2
	Si 3/4 .198 0
	O1 3/4 .047 1/2
	O3 .922 .077 .172
	O5 .392 .219 .381
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	Titanite
	Kunz M, Arlt T, Stolz J
	American Mineralogist 85 (2000) 1465-1473
	In situ powder diffraction study of titanite (CaTiOSiO4) at high pressure
	and high temperature
	Sample #033 at P = 4.36 GPa, T = 301 K
	_database_code_amcsd 0002556
	6.9414 8.6521 6.4553 90 113.357 90 A2/a
	atom x y z
	Ca .25 .162 0
	Ti 1/2 0 1/2
	Si 3/4 .196 0
	O1 3/4 .045 1/2
	O3 .923 .076 .174
	O5 .393 .221 .383
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	Titanite
	Kunz M, Arlt T, Stolz J
	American Mineralogist 85 (2000) 1465-1473
	In situ powder diffraction study of titanite (CaTiOSiO4) at high pressure
	and high temperature
	Sample #034 at P = 4.89 GPa, T = 656 K
	_database_code_amcsd 0002557
	6.9443 8.6582 6.4621 90 113.327 90 A2/a
	atom x y z
	Ca .25 .164 0
	Ti 1/2 0 1/2
	Si 3/4 .192 0
	O1 3/4 .056 1/2
	O3 .919 .069 .178
	O5 .394 .218 .388
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	Titanite
	Kunz M, Arlt T, Stolz J
	American Mineralogist 85 (2000) 1465-1473
	In situ powder diffraction study of titanite (CaTiOSiO4) at high pressure
	and high temperature
	Sample #035 at P = 4.34 GPa, T = 660 K
	_database_code_amcsd 0002558
	6.9534 8.6641 6.4730 90 113.361 90 A2/a
	atom x y z
	Ca .25 .165 0
	Ti 1/2 0 1/2
	Si 3/4 .194 0
	O1 3/4 .057 1/2
	O3 .917 .068 .171
	O5 .391 .211 .389
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	Titanite
	Kunz M, Arlt T, Stolz J
	American Mineralogist 85 (2000) 1465-1473
	In situ powder diffraction study of titanite (CaTiOSiO4) at high pressure
	and high temperature
	Sample #036 at P = 3.79 GPa, T = 662 K
	_database_code_amcsd 0002559
	6.9664 8.6728 6.4846 90 113.400 90 A2/a
	atom x y z
	Ca .25 .167 0
	Ti 1/2 0 1/2
	Si 3/4 .195 0
	O1 3/4 .059 1/2
	O3 .915 .066 .167
	O5 .390 .210 .390
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	Titanite
	Kunz M, Arlt T, Stolz J
	American Mineralogist 85 (2000) 1465-1473
	In situ powder diffraction study of titanite (CaTiOSiO4) at high pressure
	and high temperature
	Sample #037 at P = 2.87 GPa, T = 666 K
	_database_code_amcsd 0002560
	6.9915 8.6881 6.5068 90 113.492 90 A2/a
	atom x y z
	Ca .25 .1674 0
	Ti 1/2 0 1/2
	Si 3/4 .189 0
	O1 3/4 .050 1/2
	O3 .908 .066 .175
	O5 .386 .210 .398
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	Titanite
	Kunz M, Arlt T, Stolz J
	American Mineralogist 85 (2000) 1465-1473
	In situ powder diffraction study of titanite (CaTiOSiO4) at high pressure
	and high temperature
	Sample #038 at P = 2.74 GPa, T = 619 K
	_database_code_amcsd 0002561
	6.9926 8.6872 6.5068 90 113.494 90 A2/a
	atom x y z
	Ca .25 .168 0
	Ti 1/2 0 1/2
	Si 3/4 .191 0
	O1 3/4 .059 1/2
	O3 .907 .066 .174
	O5 .383 .206 .398
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	Titanite
	Kunz M, Arlt T, Stolz J
	American Mineralogist 85 (2000) 1465-1473
	In situ powder diffraction study of titanite (CaTiOSiO4) at high pressure
	and high temperature
	Sample #039 at P = 2.65 GPa, T = 576 K
	_database_code_amcsd 0002562
	6.9915 8.6849 6.5051 90 113.497 90 A2/a
	atom x y z
	Ca .25 .168 0
	Ti 1/2 0 1/2
	Si 3/4 .190 0
	O1 3/4 .058 1/2
	O3 .907 .065 .174
	O5 .381 .206 .396
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	Titanite
	Kunz M, Arlt T, Stolz J
	American Mineralogist 85 (2000) 1465-1473
	In situ powder diffraction study of titanite (CaTiOSiO4) at high pressure
	and high temperature
	Sample #040 at P = 2.51 GPa, T = 523 K
	_database_code_amcsd 0002563
	6.9929 8.6850 6.5059 90 113.508 90 A2/a
	atom x y z
	Ca .25 .168 0
	Ti 1/2 0 1/2
	Si 3/4 .190 0
	O1 3/4 .060 1/2
	O3 .907 .065 .174
	O5 .380 .207 .395
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	Titanite
	Kunz M, Arlt T, Stolz J
	American Mineralogist 85 (2000) 1465-1473
	In situ powder diffraction study of titanite (CaTiOSiO4) at high pressure
	and high temperature
	Sample #041 at P = 2.39 GPa, T = 481 K
	_database_code_amcsd 0002564
	6.9950 8.6858 6.5068 90 113.516 90 A2/a
	atom x y z
	Ca .25 .168 0
	Ti 1/2 0 1/2
	Si 3/4 .190 0
	O1 3/4 .063 1/2
	O3 .908 .065 .174
	O5 .379 .206 .393
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	Titanite
	Kunz M, Arlt T, Stolz J
	American Mineralogist 85 (2000) 1465-1473
	In situ powder diffraction study of titanite (CaTiOSiO4) at high pressure
	and high temperature
	Sample #042 at P = 2.25 GPa, T = 440 K
	_database_code_amcsd 0002565
	6.9982 8.6853 6.5079 90 113.523 90 P2_1/a
	atom x y z
	Ca .257 .917 .762
	Ti .524 .753 .238
	Si .727 .936 .758
	O1 .783 .807 .275
	O2 .913 .819 .912
	O3 .394 .948 .138
	O4 .912 .320 .445
	O5 .367 .473 .648
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	Titanite
	Kunz M, Arlt T, Stolz J
	American Mineralogist 85 (2000) 1465-1473
	In situ powder diffraction study of titanite (CaTiOSiO4) at high pressure
	and high temperature
	Sample #043 at P = 2.16 GPa, T = 399 K
	_database_code_amcsd 0002566
	6.9990 8.6860 6.5073 90 113.521 90 P2_1/a
	atom x y z
	Ca .254 .9172 .759
	Ti .524 .757 .235
	Si .727 .938 .758
	O1 .783 .817 .277
	O2 .909 .815 .909
	O3 .385 .936 .138
	O4 .911 .317 .446
	O5 .369 .470 .650
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	Titanite
	Kunz M, Arlt T, Stolz J
	American Mineralogist 85 (2000) 1465-1473
	In situ powder diffraction study of titanite (CaTiOSiO4) at high pressure
	and high temperature
	Sample #044 at P = 2.05 GPa, T = 354 K
	_database_code_amcsd 0002567
	6.9984 8.6846 6.5063 90 113.521 90 P2_1/a
	atom x y z
	Ca .255 .917 .759
	Ti .526 .759 .236
	Si .724 .936 .758
	O1 .782 .820 .274
	O2 .911 .816 .910
	O3 .382 .934 .137
	O4 .912 .316 .447
	O5 .372 .472 .656
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	Titanite
	Kunz M, Arlt T, Stolz J
	American Mineralogist 85 (2000) 1465-1473
	In situ powder diffraction study of titanite (CaTiOSiO4) at high pressure
	and high temperature
	Sample #045 at P = 1.88 GPa, T = 301 K
	_database_code_amcsd 0002568
	7.0014 8.6869 6.5081 90 113.533 90 P2_1/a
	atom x y z
	Ca .256 .9159 .762
	Ti .526 .757 .237
	Si .723 .937 .755
	O1 .779 .822 .275
	O2 .910 .817 .909
	O3 .377 .931 .134
	O4 .912 .315 .448
	O5 .374 .469 .659
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	Titanite
	Liferovich R P, Mitchell R H
	The Canadian Mineralogist 43 (2005) 795-812
	Composition and paragenesis of Na-, Nb-, and Zr-bearing titanite
	from Khibina, Russia, and crystal-structure data for synthetic analogues
	Locality: Khibina, Russia
	_database_code_amcsd 0006018
	7.1136 8.7724 6.5987 90 113.581 90 A2/a
	atom x y z occ Biso
	CaX .25 .1680 0 1.65
	TiY .5 0 .5 .76 .79
	ZrY .5 0 .5 .24 .79
	Si .75 .1808 0 .30
	O1 .75 .0706 .5 .84
	O2 .9099 .0678 .1760 .84
	O3 .3799 .2170 .3920 .84
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	Titanite
	Liferovich R P, Mitchell R H
	The Canadian Mineralogist 43 (2005) 795-812
	Composition and paragenesis of Na-, Nb-, and Zr-bearing titanite
	from Khibina, Russia, and crystal-structure data for synthetic analogues
	Locality: Khibina, Russia
	_database_code_amcsd 0006019
	7.1276 8.7541 6.6031 90 113.847 90 A2/a
	atom x y z occ Biso
	CaX .25 .1689 0 .85 1.48
	NaX .25 .1689 0 .14 1.48
	TiY .5 0 .5 .70 .94
	NbY .5 0 .5 .15 .94
	ZrY .5 0 .5 .15 .94
	Si .75 .1820 0 .48
	O1 .75 .0669 .5 .72
	O2 .9108 .0703 .1802 .72
	O3 .3810 .2150 .3987 .72
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	Titanite
	Liferovich R P, Mitchell R H
	The Canadian Mineralogist 44 (2006) 1089-1097
	Solid solutions of niobium in synthetic titanite
	Sample: NaNb1
	_database_code_amcsd 0006098
	7.0815 8.7175 6.5750 90 113.853 90 A2/a
	atom x y z occ Biso
	CaX .25 .1685 0 .9 1.01
	NaX .25 .1685 0 .1 1.01
	TiY .5 0 .5 .9 .52
	NbY .5 0 .5 .1 .52
	Si .75 .1815 0 .36
	O1 .75 .0705 .5 .55
	O2 .9102 .0671 .1812 .55
	O3 .3828 .2137 .4001 .55
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	Titanite
	Liferovich R P, Mitchell R H
	The Canadian Mineralogist 44 (2006) 1089-1097
	Solid solutions of niobium in synthetic titanite
	Sample: NaNb2
	_database_code_amcsd 0006099
	7.0952 8.7172 6.5824 90 113.982 90 A2/a
	atom x y z occ Biso
	CaX .25 .1691 0 .8 .65
	NaX .25 .1691 0 .2 .65
	TiY .5 0 .5 .8 .78
	NbY .5 0 .5 .2 .78
	Si .75 .1800 0 .22
	O1 .75 .0658 .5 .39
	O2 .9112 .0682 .1816 .39
	O3 .3849 .2152 .4048 .39
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	Titanite
	Liferovich R P, Mitchell R H
	The Canadian Mineralogist 44 (2006) 1089-1097
	Solid solutions of niobium in synthetic titanite
	Sample: AlNb1
	_database_code_amcsd 0006100
	7.0571 8.7169 6.5630 90 113.756 90 A2/a
	atom x y z occ Biso
	CaX .25 .1693 0 1.38
	TiY .5 0 .5 .8 .68
	AlY .5 0 .5 .1 .68
	NbY .5 0 .5 .1 .68
	Si .75 .1810 0 .51
	O1 .75 .0709 .5 .83
	O2 .9073 .0656 .1796 .83
	O3 .3833 .2126 .4014 .83
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	Titanite
	Liferovich R P, Mitchell R H
	The Canadian Mineralogist 44 (2006) 1089-1097
	Solid solutions of niobium in synthetic titanite
	Sample: AlNb2
	_database_code_amcsd 0006101
	7.0594 8.7188 6.5651 90 113.747 90 A2/a
	atom x y z occ Biso
	CaX .25 .1697 0 1.42
	TiY .5 0 .5 .6 .76
	AlY .5 0 .5 .2 .76
	NbY .5 0 .5 .2 .76
	Si .75 .1809 0 .42
	O1 .75 .0683 .5 .77
	O2 .9085 .0660 .1807 .77
	O3 .3862 .2123 .4050 .77
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	Titanite
	Oberti R, Smith D C, Rossi G, Caucia F
	European Journal of Mineralogy 3 (1991) 777-792
	The crystal-chemistry of high-aluminium titanites
	Locality: Tyrol, Austria
	_database_code_amcsd 0006425
	7.057 8.707 6.555 90 113.81 90 P2_1/a
	atom x y z occ Biso
	Ca .2431 .9179 .7512 .83
	Tioct .5120 .7535 .2496 .975 .34
	Aloct .5120 .7535 .2496 .003 .34
	Feoct .5120 .7535 .2496 .014 .34
	Si .7487 .9326 .7493 .982 .21
	O1 .7497 .8214 .2495 .44
	O2 .9099 .8165 .9342 .43
	O3 .3825 .9614 .1474 .35
	O4 .9114 .3164 .4360 .42
	O5 .3806 .4604 .6471 .36
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	Titanite
	Oberti R, Smith D C, Rossi G, Caucia F
	European Journal of Mineralogy 3 (1991) 777-792
	The crystal-chemistry of high-aluminium titanites
	Sample: D167
	Note: y-coord of Ca altered to reproduce published bond lengths
	Locality: Liset, Norway
	_database_code_amcsd 0006426
	7.049 8.653 6.527 90 114.12 90 A2/a
	atom x y z occ Biso
	Ca .25 .1667 0 .996 1.16
	Tioct .5 0 .5 .714 1.01
	Aloct .5 0 .5 .282 1.01
	Feoct .5 0 .5 .011 1.01
	Si .75 .1836 0 .992 .36
	O1 .75 .0710 .5 .57
	O2 .9098 .0666 .1877 .61
	O3 .3825 .2094 .3980 .54
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	Titanite
	Oberti R, Smith D C, Rossi G, Caucia F
	European Journal of Mineralogy 3 (1991) 777-792
	The crystal-chemistry of high-aluminium titanites
	Sample: K52
	Locality: Liset, Norway
	_database_code_amcsd 0006427
	7.045 8.647 6.522 90 114.21 90 A2/a
	atom x y z occ Biso
	Ca .25 .1665 0 .984 1.17
	Si .75 .1838 0 .37
	Tioct .5 0 .5 .661 1.02
	Aloct .5 0 .5 .322 1.02
	Feoct .5 0 .5 .014 1.02
	O1 .75 .0709 .5 .66
	O2 .9096 .0666 .1883 .63
	O3 .3828 .2091 .3982 .55
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	Titanite
	Oberti R, Smith D C, Rossi G, Caucia F
	European Journal of Mineralogy 3 (1991) 777-792
	The crystal-chemistry of high-aluminium titanites
	Sample: TK22
	Locality: Broken Hill, Australia
	_database_code_amcsd 0006428
	7.043 8.637 6.514 90 114.25 90 A2/a
	atom x y z occ Biso
	Ca .25 .1662 0 .986 1.15
	Tioct .5 0 .5 .605 .94
	Aloct .5 0 .5 .349 .94
	Feoct .5 0 .5 .023 .94
	Si .75 .1841 0 .37
	O1 .75 .0713 .5 .65
	O2 .9097 .0667 .1885 .64
	O3 .3833 .2088 .3985 .55
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	Titanite
	Oberti R, Smith D C, Rossi G, Caucia F
	European Journal of Mineralogy 3 (1991) 777-792
	The crystal-chemistry of high-aluminium titanites
	Sample: HEL697
	Locality: Sierra de los Filabres, Spain
	_database_code_amcsd 0006429
	7.038 8.635 6.514 90 114.24 90 A2/a
	atom x y z occ Biso
	Ca .25 .1665 0 1.15
	Si .75 .1840 0 .988 .41
	Tioct .5 0 .5 .636 1.00
	Aloct .5 0 .5 .363 1.00
	Feoct .5 0 .5 .013 1.00
	O1 .75 .0709 .5 .66
	O2 .9095 .0665 .1888 .66
	O3 .3831 .2086 .3981 .59
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	Titanite
	Troitzsch U, Ellis D J, Thompson J, Fitz-Gerald J
	European Journal of Mineralogy 11 (1999) 955-965
	Crystal structural changes in titanite along the join TiO-AlF
	Sample: AlF09
	_database_code_amcsd 0006799
	7.0541 8.6925 6.5445 90 113.903 90 A2/a
	atom x y z occ Biso
	Ca .25 .1666 0 1.94
	Aloct .5 0 .5 .099 1.98
	Tioct .5 0 .5 .901 1.98
	Si .75 .1846 0 1.62
	O1 .75 .0666 .5 .901 .65
	F1 .75 .0666 .5 .099 .65
	O2 .9070 .0670 .1832 .65
	O3 .3842 .2086 .4001 .65
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	Titanite
	Troitzsch U, Ellis D J, Thompson J, Fitz-Gerald J
	European Journal of Mineralogy 11 (1999) 955-965
	Crystal structural changes in titanite along the join TiO-AlF
	Sample: AlF18
	_database_code_amcsd 0006800
	7.0511 8.6722 6.5325 90 114.026 90 A2/a
	atom x y z occ Biso
	Ca .25 .1659 0 1.77
	Aloc .5 0 .5 .182 1.64
	Tioct .5 0 .5 .818 1.64
	Si .75 .1833 0 .93
	O1 .75 .0689 .5 .818 .09
	F1 .75 .0689 .5 .182 .09
	O2 .9096 .0664 .1849 .09
	O3 .3853 .2088 .3989 .09
	Download AMC data (View Text File) Download CIF data (View Text File) Download diffraction data (View Text File) View JMOL 3-D Structure (permalink)
	Titanite
	Troitzsch U, Ellis D J, Thompson J, Fitz-Gerald J
	European Journal of Mineralogy 11 (1999) 955-965
	Crystal structural changes in titanite along the join TiO-AlF
	Sample: AlF29
	_database_code_amcsd 0006801
	7.0462 8.6529 6.5231 90 114.143 90 A2/a
	atom x y z occ Biso
	Ca .25 .1652 0 1.85
	Aloct .5 0 .5 .291 1.75
	Tioct .5 0 .5 .709 1.75
	Si .75 .1834 0 1.59
	O1 .75 .0674 .5 .709 .49
	F1 .75 .0674 .5 .291 .49
	O2 .9071 .0669 .1852 .49
	O3 .3821 .2103 .3993 .49
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	Titanite
	Troitzsch U, Ellis D J, Thompson J, Fitz-Gerald J
	European Journal of Mineralogy 11 (1999) 955-965
	Crystal structural changes in titanite along the join TiO-AlF
	Sample: AlF37
	_database_code_amcsd 0006802
	7.0368 8.6360 6.5135 90 114.232 90 A2/a
	atom x y z occ Biso
	Ca .25 .1651 0 1.28
	Aloct .5 0 .5 .372 1.59
	Tioct .5 0 .5 .628 1.59
	Si .75 .1837 0 .83
	O1 .75 .0698 .5 .628 .38
	F1 .75 .0698 .5 .372 .38
	O2 .9030 .0654 .1850 .38
	O3 .3796 .2083 .3948 .38
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	Titanite
	Troitzsch U, Ellis D J, Thompson J, Fitz-Gerald J
	European Journal of Mineralogy 11 (1999) 955-965
	Crystal structural changes in titanite along the join TiO-AlF
	Sample: AlF49
	_database_code_amcsd 0006803
	7.0229 8.6130 6.5023 90 114.344 90 A2/a
	atom x y z occ Biso
	Ca .25 .1639 0 1.64
	Aloct .5 0 .5 .489 1.52
	Tioct .5 0 .5 .511 1.52
	Si .75 .1848 0 1.19
	O1 .75 .0674 .5 .511 .50
	F1 .75 .0674 .5 .489 .50
	O2 .9052 .0673 .1885 .50
	O3 .3838 .2057 .4017 .50
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	Titanite
	Troitzsch U, Ellis D J, Thompson J, Fitz-Gerald J
	European Journal of Mineralogy 11 (1999) 955-965
	Crystal structural changes in titanite along the join TiO-AlF
	Sample: AlF67
	_database_code_amcsd 0006804
	6.9904 8.5759 6.4798 90 114.480 90 A2/a
	atom x y z occ Biso
	Ca .25 .1632 0 1.66
	Aloct .5 0 .5 .672 1.70
	Tioct .5 0 .5 .328 1.70
	Si .75 .1856 0 1.22
	O1 .75 .0684 .5 .328 .81
	F1 .75 .0684 .5 .672 .81
	O2 .9036 .0650 .1893 .81
	O3 .3850 .2049 .4045 .81
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	Titanite
	Troitzsch U, Ellis D J, Thompson J, Fitz-Gerald J
	European Journal of Mineralogy 11 (1999) 955-965
	Crystal structural changes in titanite along the join TiO-AlF
	Sample: AlF82
	_database_code_amcsd 0006805
	6.9580 8.5445 6.4612 90 114.585 90 A2/a
	atom x y z occ Biso
	Ca .25 .1623 0 1.87
	Aloct .5 0 .5 .819 2.20
	Tioct .5 0 .5 .181 2.20
	Si .75 .1865 0 1.45
	O1 .75 .0698 .5 .181 .95
	F1 .75 .0698 .5 .819 .95
	O2 .9028 .0624 .1901 .95
	O3 .3845 .2028 .4049 .95
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	Titanite
	Troitzsch U, Ellis D J, Thompson J, Fitz-Gerald J
	European Journal of Mineralogy 11 (1999) 955-965
	Crystal structural changes in titanite along the join TiO-AlF
	Sample: AlF100
	_database_code_amcsd 0006806
	6.9157 8.5076 6.4391 90 114.683 90 A2/a
	atom x y z Biso
	Ca .25 .1642 0 1.34
	Aloct .5 0 .5 1.40
	Si .75 .1867 0 1.03
	F1 .75 .0694 .5 .56
	O2 .9048 .0662 .1877 .56
	O3 .3898 .2020 .4054 .56
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	Titanite
	Ghose S, Ito Y, Hatch D M
	Physics and Chemistry of Minerals 17 (1991) 591-603
	Paraelectric-antiferroelectric phase transition in titanite, CaTiSiO5
	I. A high temperature X-ray diffraction study of the order parameter
	and transition mechanism
	Sample: T = 294 K
	_database_code_amcsd 0007503
	7.0722 8.7302 6.5672 90 113.840 90 P2_1/a
	atom x y z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3)
	Ca .2421 .4185 .2511 .01135 .00196 .00375 0 -.00030 .00005
	Ti .5137 .2540 .7496 .00574 .00194 .00246 .00034 .00073 -.00034
	Si .7483 .4327 .2491 .00282 .00087 .00102 .00015 .00034 .00032
	O1 .7494 .3219 .7491 .00337 .00241 .00554 .00023 .00183 .00011
	O2A .9097 .3161 .4332 .00602 .00293 .00239 .00054 .00083 .00032
	O2B .0881 .1849 .0644 .00561 .00298 .00300 .00028 .00090 .00025
	O3A .3829 .4609 .6456 .00569 .00155 .00496 .00087 .00197 .00097
	O3B .6191 .0399 .8532 .00541 .00156 .00670 .00076 .00274 .00138
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	Titanite
	Ghose S, Ito Y, Hatch D M
	Physics and Chemistry of Minerals 17 (1991) 591-603
	Paraelectric-antiferroelectric phase transition in titanite, CaTiSiO5
	I. A high temperature X-ray diffraction study of the order parameter
	and transition mechanism
	Sample: T = 350 K
	_database_code_amcsd 0007504
	7.0746 8.7373 6.5723 90 113.811 90 P2_1/a
	atom x y z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3)
	Ca .2429 .4186 .2513 .01219 .00193 .00499 .00019 -.00037 .00006
	Ti .5127 .2536 .7496 .00429 .00183 .00343 .00028 .00101 .00004
	Si .7485 .4327 .2491 .00282 .00095 .00223 -.00004 .00068 -.00002
	O1 .7488 .3213 .7491 .00378 .00231 .00835 .00041 .00300 .00024
	O2A .9103 .3159 .4343 .00646 .00299 .00298 .00018 .00082 -.00007
	O2B .0881 .1848 .0641 .00656 .00290 .00376 .00040 .00167 .00020
	O3A .3829 .4610 .6463 .00585 .00208 .00637 .00099 .00301 .00122
	O3B .6187 .0399 .8527 .00537 .00188 .00610 .00096 .00256 .00082
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	Titanite
	Ghose S, Ito Y, Hatch D M
	Physics and Chemistry of Minerals 17 (1991) 591-603
	Paraelectric-antiferroelectric phase transition in titanite, CaTiSiO5
	I. A high temperature X-ray diffraction study of the order parameter
	and transition mechanism
	Sample: T = 400 K
	_database_code_amcsd 0007505
	7.0730 8.7374 6.5716 90 113.804 90 P2_1/a
	atom x y z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3)
	Ca .2438 .4187 .2511 .01300 .00227 .00657 -.00017 -.00039 -.00045
	Ti .5114 .2533 .7497 .00599 .00236 .00386 .00040 .00106 -.00036
	Si .7488 .4327 .2493 .00270 .00083 .00271 .00019 .00051 .00022
	O1 .7487 .3213 .7481 .00388 .00250 .00942 -.00012 .00322 .00015
	O2A .9102 .3160 .4346 .00733 .00337 .00252 .00034 .00030 -.00014
	O2B .0879 .1848 .0639 .00665 .00320 .00518 .00019 .00201 .00035
	O3A .3829 .4606 .6466 .00648 .00238 .00663 .00066 .00288 .00076
	O3B .6184 .0395 .8524 .00662 .00197 .00611 .00091 .00301 .00074
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	Titanite
	Ghose S, Ito Y, Hatch D M
	Physics and Chemistry of Minerals 17 (1991) 591-603
	Paraelectric-antiferroelectric phase transition in titanite, CaTiSiO5
	I. A high temperature X-ray diffraction study of the order parameter
	and transition mechanism
	Sample: T = 430 K
	_database_code_amcsd 0007506
	7.0715 8.7365 6.5717 90 113.788 90 P2_1/a
	atom x y z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3)
	Ca .2459 .4187 .2515 .01387 .00198 .00527 .00017 -.00076 -.00030
	Ti .5096 .2530 .7497 .00618 .00206 .00364 .00058 .00115 -.00003
	Si .7481 .4328 .2489 .00288 .00113 .00222 -.00013 .00063 -.00025
	O1 .7490 .3207 .7488 .00382 .00252 .00929 -.00056 .00314 -.00068
	O2A .9102 .3160 .4342 .00698 .00307 .00455 .00006 .00070 -.00055
	O2B .0885 .1839 .0642 .00760 .00339 .00354 .00074 .00156 .00113
	O3A .3832 .4603 .6468 .00631 .00231 .00741 .00115 .00351 .00149
	O3B .6183 .0398 .8528 .00615 .00208 .00494 .00045 .00226 -.00023
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	Titanite
	Ghose S, Ito Y, Hatch D M
	Physics and Chemistry of Minerals 17 (1991) 591-603
	Paraelectric-antiferroelectric phase transition in titanite, CaTiSiO5
	I. A high temperature X-ray diffraction study of the order parameter
	and transition mechanism
	Sample: T = 440 K
	_database_code_amcsd 0007507
	7.0701 8.7405 6.5747 90 113.773 90 P2_1/a
	atom x y z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3)
	Ca .2468 .4187 .2535 .01501 .00223 .00500 .00168 -.00057 -.00003
	Ti .5061 .2511 .7509 .00715 .00242 .00381 .00097 .00105 .00002
	Si .7504 .4326 .2491 .00345 .00131 .00223 -.00185 .00074 -.00031
	O1 .7467 .3204 .7450 .00499 .00263 .01049 -.00106 .00413 -.00158
	O2A .9118 .3175 .4351 .00715 .00352 .00437 .00024 .00058 -.00097
	O2B .0901 .1849 .0660 .00753 .00353 .00626 .00119 .00257 .00203
	O3A .3816 .4591 .6458 .00606 .00297 .00698 .00035 .00305 .00018
	O3B .6170 .0385 .8517 .00733 .00158 .00533 .00138 .00269 .00124
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	Titanite
	Ghose S, Ito Y, Hatch D M
	Physics and Chemistry of Minerals 17 (1991) 591-603
	Paraelectric-antiferroelectric phase transition in titanite, CaTiSiO5
	I. A high temperature X-ray diffraction study of the order parameter
	and transition mechanism
	Sample: T = 450 K
	_database_code_amcsd 0007508
	7.0706 8.7416 6.5751 90 113.768 90 P2_1/a
	atom x y z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3)
	Ca .2432 .4186 .2509 .01455 .00225 .00595 .00226 -.00031 .00180
	Ti .5012 .2515 .7503 .00766 .00230 .00402 .00103 .00113 0
	Si .7509 .4328 .2511 .00307 .00129 .00251 .00079 .00049 .00037
	O1 .7486 .3210 .7507 .00498 .00285 .00966 .00299 .00335 -.00005
	O2A .9112 .3155 .4366 .00670 .00483 .00186 -.00067 -.00234 .00013
	O2B .0889 .1834 .0659 .00875 .00235 .00657 .00214 .00458 .00072
	O3A .3837 .4600 .6471 .00462 .00053 .01064 -.00127 .00464 .00372
	O3B .6185 .0391 .8531 .00814 .00499 .00372 .00347 .00181 .00573
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	Titanite
	Ghose S, Ito Y, Hatch D M
	Physics and Chemistry of Minerals 17 (1991) 591-603
	Paraelectric-antiferroelectric phase transition in titanite, CaTiSiO5
	I. A high temperature X-ray diffraction study of the order parameter
	and transition mechanism
	Sample: T = 500 K
	_database_code_amcsd 0007509
	7.0719 8.7464 6.5783 90 113.751 90 A2/a
	atom x y z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3)
	Ca .25 .6689 .5 .01819 .00317 .00842 0 .00039 0
	Ti .5 .5 0 .01018 .00324 .00547 .00090 .00193 -.00047
	Si .75 .6827 .5 .00547 .00164 .00279 0 .00092 0
	O1 .75 .5703 0 .00472 .00301 .01120 0 .00356 0
	O2A .9113 .5658 .6857 .00949 .00396 .00606 .00093 .00220 .00020
	O3A .3829 .7108 .8974 .00807 .00274 .00767 .00096 .00365 .00121
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	Titanite
	Ghose S, Ito Y, Hatch D M
	Physics and Chemistry of Minerals 17 (1991) 591-603
	Paraelectric-antiferroelectric phase transition in titanite, CaTiSiO5
	I. A high temperature X-ray diffraction study of the order parameter
	and transition mechanism
	Sample: T = 600 K
	_database_code_amcsd 0007510
	7.0730 8.7508 6.5824 90 113.729 90 A2/a
	atom x y z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3)
	Ca .25 .6690 .5 .01952 .00298 .00874 0 .00021 0
	Ti .5 .5 0 .00915 .00303 .00644 .00088 .00209 -.00001
	Si .75 .6827 .5 .00486 .00180 .00243 0 .00070 0
	O1 .75 .5699 0 .00657 .00289 .01281 0 .00506 0
	O2A .9104 .5665 .6846 .00951 .00421 .00567 .00086 .00183 -.00001
	O3A .3828 .7106 .8976 .00767 .00297 .00912 .00103 .00379 .00124
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