Wroewolfeite
	Hawthorne F C, Groat L A
	American Mineralogist 70 (1985) 1050-1055
	The crystal structure of wroewolfeite, a mineral with
	[Cu4(OH)6(SO4)(H2O)] sheets
	_database_code_amcsd 0001001
	6.045 5.646 14.337 90 93.39 90 Pc
	atom x y z Uiso
	Cu1 0 .3311 .25 .0091
	Cu2 .5020 .3212 .2501 .0101
	Cu3 -.2476 -.1682 .2428 .0102
	Cu4 .2474 .1734 -.2572 .0108
	S -.0798 .0358 .0352 .0143
	O1 -.0261 .0098 .1376 .014
	O2 .1279 .0012 -.0132 .025
	O3 -.1607 .2811 .0154 .018
	O4 -.2443 -.1331 .0052 .029
	OH5 .2525 .4991 .1932 .008
	OH6 .2523 .1401 .3052 .009
	OH7 .0063 -.2845 .3153 .009
	OH8 .7406 .5073 .1894 .006
	OH9 .7577 .1470 .3076 .011
	OH10 .4891 -.0581 .1753 .006
	Wat11 .5101 .6230 .3738 .021
	Wat12 .2240 .4638 -.4964 .024
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	Ungemachite
	Groat L A, Hawthorne F C
	American Mineralogist 71 (1986) 826-829
	Structure of ungemachite, K3Na8Fe(SO4)6(NO3)2.6H2O, a mixed
	sulfate-nitrate mineral
	Note U(1,2) for N and Na1 have been altered to match symmetry constraints.
	_database_code_amcsd 0001035
	10.898 10.898 24.989 90 90 120 R-3
	atom x y z Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
	Fe 0 0 0 .0092 .0092 .0084 .0046 0 0
	S .34609 .17748 .27813 .0097 .0134 .0130 .0056 -.0018 -.0009
	N 1/3 2/3 .0951 .0215 .0215 .0245 .01075 0 0
	K .5 0 0 .0198 .0295 .0263 .0153 .0002 -.0027
	Na1 0 0 .1285 .0255 .0255 .0168 .01275 0 0
	Na2 .6440 .8170 .09069 .0248 .0216 .0238 .0119 -.0035 -.0016
	O1 .5046 .2737 .28304 .0091 .0283 .0163 .0049 -.0034 .0003
	O2 .2824 .1394 .33119 .0182 .0266 .0164 .0089 .0054 .0042
	O3 .2953 .2600 .24891 .0212 .0212 .0253 .0135 -.0049 .0019
	O4 .3212 .0515 .2485 .0301 .0202 .0277 .0152 -.0089 -.0118
	O5 .1200 -.1006 .1700 .0241 .0245 .0158 .0071 -.0012 .0023
	O6 .4016 .7990 .0951 .0285 .0165 .0552 .0073 -.0008 -.0004
	H5A .774 -.181 .192 .01
	H5B .772 -.066 .19 .01
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	Paulkellerite
	Grice J D, Groat L A
	American Mineralogist 73 (1988) 873-875
	Crystal structure of paulkellerite
	_database_code_amcsd 0001191
	11.380 6.660 9.653 90 115.34 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)
	Bi .23390 .03767 .08772 .0109 .0070 .0118 .0002 .0035 -.0002
	Fe .5 0 .5 .0095 .007 .0115 -.0006 .0036 -.0010
	P 0 .1719 .25 .011 .004 .012 0 .005 0
	O1 .1046 .0416 .2386 .026 .009 .017 .001 .015 .003
	O2 .4346 .1929 .6078 .011 .009 .017 .000 .003 -.005
	O3 .3512 .1726 .9820 .017 .011 .013 .004 .008 .005
	OH .3806 .1410 .3015 .012 .013 .016 -.004 .000 .000
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	Montebrasite
	Groat L A, Raudsepp M, Hawthorne F C, Ercit T S, Sherriff B L, Hartman J S
	American Mineralogist 75 (1990) 992-1008
	The amblygonite-montebrasite series: Characterization by single-crystal
	structure refinement, infrared spectroscopy and multinuclear MAS-NMR
	spectroscopy
	sample AF-47
	_database_code_amcsd 0001320
	6.713 7.708 7.0194 91.31 117.93 91.77 C-1
	atom x y z Uiso
	P -.01605 .34212 .26653 .0041
	Al1 0 0 0 .0048
	Al2 0 0 .5 .0046
	O1 -.3172 .0154 -.1592 .0066
	O2 .2981 .0581 .5743 .0065
	O3 .1013 -.2234 -.3897 .0063
	O4 .0265 .2362 .1035 .0076
	Oh .0471 .0890 -.2265 .0059
	Li .0696 -.3202 .3101 .0172
	H .183 .129 .848 .0100
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	Montebrasite
	Groat L A, Raudsepp M, Hawthorne F C, Ercit T S, Sherriff B L, Hartman J S
	American Mineralogist 75 (1990) 992-1008
	The amblygonite-montebrasite series: Characterization by single-crystal
	structure refinement, infrared spectroscopy and multinuclear MAS-NMR
	spectroscopy
	sample AF-43
	_database_code_amcsd 0001321
	6.713 7.711 7.0102 91.22 117.91 91.67 C-1
	atom x y z occ Uiso
	P -.01576 .34196 .26542 .0052
	Al1 0 0 0 .0058
	Al2 0 0 .5 .0056
	O1 -.3172 .0156 -.1579 .0080
	O2 .2983 .0584 .5758 .0079
	O3 .1010 -.2236 -.3895 .0075
	O4 .0266 .2357 .1026 .0086
	Oh .0442 .0882 -.2278 .911 .0079
	F .0442 .0882 -.2278 .089 .0079
	Li1 .06 -.318 .285 .5 .0118
	Li2 .08 -.322 .331 .5 .0118
	H .178 .132 .850 .911 .0100
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	Montebrasite
	Groat L A, Raudsepp M, Hawthorne F C, Ercit T S, Sherriff B L, Hartman J S
	American Mineralogist 75 (1990) 992-1008
	The amblygonite-montebrasite series: Characterization by single-crystal
	structure refinement, infrared spectroscopy and multinuclear MAS-NMR
	spectroscopy
	sample A-2
	_database_code_amcsd 0001322
	6.6984 7.710 6.983 91.06 117.81 91.49 C-1
	atom x y z occ Uiso
	P -.01538 .34136 .26351 .0054
	Al1 0 0 0 .0058
	Al2 0 0 .5 .0055
	O1 -.3169 .0159 -.1551 .0084
	O2 .2980 .0589 .5783 .0087
	O3 .1004 -.2227 -.3879 .0079
	O4 .0258 .2346 .0998 .0094
	Oh .0391 .0871 -.2306 .706 .0088
	F .0391 .0871 -.2306 .294 .0088
	Li1 .05 -.33 .28 .5 .0222
	Li2 .08 -.31 .32 .5 .0222
	H .190 .129 .832 .706 .0100
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	Montebrasite
	Groat L A, Raudsepp M, Hawthorne F C, Ercit T S, Sherriff B L, Hartman J S
	American Mineralogist 75 (1990) 992-1008
	The amblygonite-montebrasite series: Characterization by single-crystal
	structure refinement, infrared spectroscopy and multinuclear MAS-NMR
	spectroscopy
	sample A-1
	_database_code_amcsd 0001323
	6.6837 7.7080 6.9671 90.94 117.75 91.36 C-1
	atom x y z occ Uiso
	P -.01496 .34095 .26173 .0059
	Al1 0 0 0 .0060
	Al2 0 0 .5 .0058
	O1 -.3163 .0161 -.1523 .0087
	O2 .2981 .0594 .5809 .0090
	O3 .1001 -.2224 -.3868 .0080
	O4 .0259 .2340 .0980 .0102
	OH .0346 .0859 -.2329 .567 .0093
	F .0346 .0859 -.2329 .433 .0093
	Li1 .08 -.32 .28 .5 .0277
	Li2 .05 -.32 .31 .5 .0277
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	Montebrasite
	Groat L A, Raudsepp M, Hawthorne F C, Ercit T S, Sherriff B L, Hartman J S
	American Mineralogist 75 (1990) 992-1008
	The amblygonite-montebrasite series: Characterization by single-crystal
	structure refinement, infrared spectroscopy and multinuclear MAS-NMR
	spectroscopy
	sample AF-46
	_database_code_amcsd 0001324
	6.6782 7.7159 6.949 90.82 117.66 91.22 C-1
	atom x y z occ Uiso
	P -.01457 .34047 .26018 .0057
	Al1 0 0 0 .0060
	Al2 0 0 .5 .0057
	O1 -.3160 .0166 -.1500 .0086
	O2 .2984 .0597 .5829 .0090
	O3 .0998 -.2222 -.3860 .0081
	O4 .0260 .2332 .0964 .0101
	OH .0304 .0850 -.2352 .5 .0092
	F .0304 .0850 -.2352 .5 .0092
	Li1 .05 -.315 .263 .5 .0251
	Li2 .061 -.329 .310 .5 .0251
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	Montebrasite
	Groat L A, Raudsepp M, Hawthorne F C, Ercit T S, Sherriff B L, Hartman J S
	American Mineralogist 75 (1990) 992-1008
	The amblygonite-montebrasite series: Characterization by single-crystal
	structure refinement, infrared spectroscopy and multinuclear MAS-NMR
	spectroscopy
	sample M6116
	_database_code_amcsd 0001325
	6.644 7.744 6.910 90.35 117.33 91.01 C-1
	atom x y z occ Uiso
	P -.01308 .3319 .25580 .0054
	Al1 0 0 0 .0056
	Al2 0 0 .5 .0055
	O1 -.3148 .0192 -.1426 .0084
	O2 .2987 .0609 .5884 .0087
	O3 .0995 -.2209 -.3830 .0076
	O4 .0290 .2320 .0925 .0097
	F .0191 .0824 -.2413 .0098
	Li1 .050 -.320 .2403 .5 .0201
	Li2 .0654 -.3239 .3070 .5 .0201
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	Amblygonite
	Groat L A, Raudsepp M, Hawthorne F C, Ercit T S, Sherriff B L, Hartman J S
	American Mineralogist 75 (1990) 992-1008
	The amblygonite-montebrasite series: Characterization by single-crystal
	structure refinement, infrared spectroscopy and multinuclear MAS-NMR
	spectroscopy
	sample AF-65
	_database_code_amcsd 0001326
	6.6452 7.733 6.9193 90.35 117.44 91.20 C-1
	atom x y z occ Uiso
	P -.01328 .33910 .25586 .0056
	Al1 0 0 0 .0061
	Al2 0 0 .5 .0057
	O1 -.3152 .0188 -.1425 .0087
	O2 .2988 .0606 .5882 .0090
	O3 .0995 -.2210 -.3827 .0082
	O4 .0285 .2317 .0924 .0097
	F .0194 .0828 -.2410 .881 .0102
	OH .0194 .0828 -.2410 .119 .0102
	Li1 .0376 -.3230 .242 .5 .0197
	Li2 .051 -.324 .301 .5 .0197
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	Nissonite
	Groat L A, Hawthorne F C
	American Mineralogist 75 (1990) 1170-1175
	The crystal structure of nissonite
	_database_code_amcsd 0001329
	22.523 5.015 10.506 90 99.62 90 C2/c
	atom x y z Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
	Cu .24534 .1541 .36677 0.086 0.131 0.055 -0.023 -0.033 -0.016
	P .3437 .1768 .2264 0.061 0.115 0.056 0.013 -0.043 0.002
	Mg .1226 .1547 .4673 0.049 0.108 0.044 -0.010 -0.040 -0.001
	O1 .3631 .103 .3702 0.177 0.167 0.059 0.059 -0.063 0.013
	O2 .2770 .296 .2161 0.058 0.123 0.088 0.034 -0.023 0.005
	O3 .3846 .388 .1833 0.083 0.129 0.122 -0.005 -0.019 0.035
	O4 .3405 -.072 .1447 0.085 0.169 0.123 0.008 -0.038 -0.036
	Oh .2136 .055 .5211 .007
	OW1 .0866 -.138 .5790 0.127 0.176 0.131 -0.047 -0.047 -0.008
	OW2 .0359 .288 .4132 0.059 0.355 0.263 0 -0.055 0
	OW3 .5 .201 .25 0.090 0.292 0.388 0 -0.134 0
	H .245 0 .578 .015
	HW1a .105 0 .598 .015
	HW1b .057 .015 .639 .015
	HW2a .023 .434 .355 .015
	HW2b 0 .237 .415 .015
	HW3 .460 .268 .227 .015
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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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	Namuwite
	Groat L A
	American Mineralogist 81 (1996) 238-243
	The crystal structure of namuwite, a mineral with Zn in tetrahedral and
	octahedral coordination, and its relationship to the synthetic basic zinc
	sulfates
	Note: U(1,2) for S has been changed to match symmetry constraints.
	_database_code_amcsd 0001775
	8.330 8.330 10.540 90 90 120 P-3
	atom x y z Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
	Zn1 0 0 .1672 .0138 .0138 .0621 .0069 0 0
	Zn2 .1318 .7134 .0006 .0088 .0078 .0669 .0028 -.0009 -.0009
	S 2/3 1/3 .2768 .0271 .0271 .0557 .01355 0 0
	O1 2/3 1/3 .1429 .0242
	O2 .8282 .5007 .3239 .0626
	OH1 -.3730 .1083 -.0861 .0216
	OH2 -.1891 .0609 .1169 .0294
	OW1 0 0 .3519 .0645
	OW2 .7173 .1077 .6031 .1790
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	Malayaite
	Groat L A, Kek S, Bismayer U, Schmidt C, Krane H G, Meyer H, Nistor L,
	Van Tendeloo G
	American Mineralogist 81 (1996) 595-602
	A synchrotron radiation, HRTEM, X-ray powder diffraction, and Raman
	spectroscopic study of malayaite, CaSnSiO5
	_database_code_amcsd 0001792
	7.1535 8.8933 6.6674 90 113.342 90 A2/a
	atom x y z U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
	Si .75 .68196 .5 .00409 .00420 .00476 0 .00151 0
	Sn .5 .5 0 .00362 .00417 .00494 -.00018 .00143 .00004
	Ca .25000 .66262 .5 .03240 .00486 .00753 0 -.00129 0
	O1 .75 .58681 0 .00540 .00570 .01340 0 .00470 0
	O2 .91140 .56776 .67552 .00956 .00797 .00561 .00298 .00154 .00154
	O3 .37224 .71195 .89032 .00910 .00600 .00758 .00252 .00414 .00072
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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
	Download AMC data (View Text File) Download CIF data (View Text File) Download diffraction data (View Text File) View JMOL 3-D Structure
	Cancrinite
	Fechtelkord M, Posnatzki B, Buhl J-C, Fyfe C A, Groat L A, Raudsepp M
	American Mineralogist 86 (2001) 881-888
	Characterization of synthetic Cs-Li cancrinite grown in a butanediol-water
	system: An NMR spectroscopic and Rietveld refinement study
	_database_code_amcsd 0002658
	12.41595 12.41595 4.97019 90 90 120 P6_3
	atom x y z occ Uiso
	Cs 1/3 2/3 .2723 .0316
	Li .169 .3084 .246 .91 .02
	Al .0812 .4090 .75 .002
	Si .3405 .4154 .7757 .002
	O1 .2024 .3831 .6739 .007
	O2 .1311 .5663 .776 .007
	O3 .0491 .3720 .0926 .007
	O4 .3199 .3874 .1100 .007
	OH21 .8909 .0229 .758 .81 .045
	OH22 .0728 .1734 .118 .49 .045
	OH1 0 0 .006 .74 .018
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	Montebrasite
	Groat L A, Chakoumakos B C, Brouwer D H, Hoffman C M, Fyfe C A, Morell H, Schultz A J
	American Mineralogist 88 (2003) 195-210
	The amblygonite (LiAlPO4F) - montebrasite (LiAlPO4OH) solid solution:
	A combined powder and single-crystal neutron diffraction and solid-state Li MAS, CP MAS,
	and REDOR NMR study
	Sample: from Dunton Gem Min, Oxford County, Maine at T = 15 K
	_database_code_amcsd 0002956
	6.7114 7.7048 7.0187 91.320 117.949 91.784 C-1
	atom x y z occ Uiso
	P .9836 .3424 .2672 .0032
	Al1 0 0 0 .0041
	Al2 0 0 1/2 .0027
	O1 -.3180 .0146 -.1611 .0045
	O2 .2979 .0589 .5725 .0044
	O3 .1021 -.2239 -.3904 .0045
	O4 .0256 .2357 .1041 .0048
	O .0491 .0894 -.2255 .96 .0042
	F .0491 .0894 -.2255 .04 .0042
	H .2063 .1337 .8484 .96 .017
	Li1 .067 -.323 .322 .50 .007
	Li2 .070 -.320 .305 .50 .008
	Download AMC data (View Text File) Download CIF data (View Text File) Download diffraction data (View Text File) View JMOL 3-D Structure
	Montebrasite
	Groat L A, Chakoumakos B C, Brouwer D H, Hoffman C M, Fyfe C A, Morell H, Schultz A J
	American Mineralogist 88 (2003) 195-210
	The amblygonite (LiAlPO4F) - montebrasite (LiAlPO4OH) solid solution:
	A combined powder and single-crystal neutron diffraction and solid-state Li MAS, CP MAS,
	and REDOR NMR study
	Sample: from Dunton Gem Min, Oxford County, Maine at T = 75 K
	_database_code_amcsd 0002957
	6.7129 7.7095 7.0231 91.359 117.960 91.781 C-1
	atom x y z occ Uiso
	P .9834 .3420 .2675 .0031
	Al1 0 0 0 .0033
	Al2 0 0 1/2 .0029
	O1 -.3180 .0147 -.1610 .0045
	O2 .2979 .0589 .5727 .0047
	O3 .1024 -.2237 -.3900 .0042
	O4 .0256 .2358 .1040 .0049
	O .0490 .0896 -.2254 .95 .0044
	F .0490 .0896 -.2254 .05 .0044
	H .2063 .1336 .8480 .95 .017
	Li1 .061 -.322 .309 .45 .000
	Li2 .083 -.321 .322 .55 .018
	Download AMC data (View Text File) Download CIF data (View Text File) Download diffraction data (View Text File) View JMOL 3-D Structure
	Montebrasite
	Groat L A, Chakoumakos B C, Brouwer D H, Hoffman C M, Fyfe C A, Morell H, Schultz A J
	American Mineralogist 88 (2003) 195-210
	The amblygonite (LiAlPO4F) - montebrasite (LiAlPO4OH) solid solution:
	A combined powder and single-crystal neutron diffraction and solid-state Li MAS, CP MAS,
	and REDOR NMR study
	Sample: from Dunton Gem Min, Oxford County, Maine at T = 150 K
	_database_code_amcsd 0002958
	6.7158 7.7113 7.0232 91.343 117.953 91.778 C-1
	atom x y z occ Uiso
	P .9836 .3421 .2673 .0038
	Al1 0 0 0 .004
	Al2 0 0 1/2 .004
	O1 -.3182 .0147 -.1607 .0060
	O2 .2975 .0586 .5729 .0056
	O3 .1022 -.2236 -.3901 .0051
	O4 .0259 .2360 .1038 .0064
	O .0485 .0894 -.2257 .96 .0052
	F .0485 .0894 -.2257 .04 .0052
	H .2059 .1335 .8477 .96 .019
	Li1 .063 -.322 .303 .39 .001
	Li2 .077 -.320 .325 .61 .016
	Download AMC data (View Text File) Download CIF data (View Text File) Download diffraction data (View Text File) View JMOL 3-D Structure
	Montebrasite
	Groat L A, Chakoumakos B C, Brouwer D H, Hoffman C M, Fyfe C A, Morell H, Schultz A J
	American Mineralogist 88 (2003) 195-210
	The amblygonite (LiAlPO4F) - montebrasite (LiAlPO4OH) solid solution:
	A combined powder and single-crystal neutron diffraction and solid-state Li MAS, CP MAS,
	and REDOR NMR study
	Sample: from Dunton Gem Min, Oxford County, Maine at T = 225 K
	_database_code_amcsd 0002959
	6.7198 7.7149 7.0249 91.320 117.953 91.778 C-1
	atom x y z occ Uiso
	P .9838 .3422 .2669 .0039
	Al1 0 0 0 .0043
	Al2 0 0 1/2 .0041
	O1 -.3180 .0151 -.1603 .0062
	O2 .2981 .0587 .5736 .0062
	O3 .1016 -.2236 -.3899 .0055
	O4 .0263 .2360 .1038 .0064
	O .0484 .0893 -.2257 .98 .0052
	F .0484 .0893 -.2257 .02 .0052
	H .2052 .1336 .8470 .98 .0197
	Li1 .064 -.317 .28 .19 .010
	Li2 .072 -.3216 .319 .81 .010
	Download AMC data (View Text File) Download CIF data (View Text File) Download diffraction data (View Text File) View JMOL 3-D Structure
	Montebrasite
	Groat L A, Chakoumakos B C, Brouwer D H, Hoffman C M, Fyfe C A, Morell H, Schultz A J
	American Mineralogist 88 (2003) 195-210
	The amblygonite (LiAlPO4F) - montebrasite (LiAlPO4OH) solid solution:
	A combined powder and single-crystal neutron diffraction and solid-state Li MAS, CP MAS,
	and REDOR NMR study
	Sample: from Dunton Gem Min, Oxford County, Maine at T = 295 K
	_database_code_amcsd 0002960
	6.7234 7.7181 7.0258 91.302 117.953 91.773 C-1
	atom x y z occ Uiso
	P .9842 .3422 .2667 .0050
	Al1 0 0 0 .0053
	Al2 0 0 1/2 .0052
	O1 -.3175 .0153 -.1595 .0077
	O2 .2980 .0583 .5742 .0076
	O3 .1013 -.2237 -.3895 .0070
	O4 .0263 .2360 .1036 .0081
	O .0480 .0893 -.2258 .96 .0066
	F .0480 .0893 -.2258 .04 .0066
	H .2044 .1335 .8470 .96 .0207
	Li1 .066 -.317 .274 .23 .013
	Li2 .0709 -.3213 .318 .77 .011
	Download AMC data (View Text File) Download CIF data (View Text File) Download diffraction data (View Text File) View JMOL 3-D Structure
	Montebrasite
	Groat L A, Chakoumakos B C, Brouwer D H, Hoffman C M, Fyfe C A, Morell H, Schultz A J
	American Mineralogist 88 (2003) 195-210
	The amblygonite (LiAlPO4F) - montebrasite (LiAlPO4OH) solid solution:
	A combined powder and single-crystal neutron diffraction and solid-state Li MAS, CP MAS,
	and REDOR NMR study
	Sample: from Tanco Pegmatite, Bernic Lake, Manitoba at T = 15 K
	_database_code_amcsd 0002961
	6.6861 7.7004 6.9610 91.013 117.787 91.383 C-1
	atom x y z occ Uiso
	P .9846 .3412 .2625 .0046
	Al1 0 0 0 .0046
	Al2 0 0 1/2 .0036
	O1 -.3172 .0150 -.1547 .0060
	O2 .2982 .0602 .5794 .0065
	O3 .1013 -.2231 -.3879 .0054
	O4 .0236 .2337 .0976 .0065
	O .0372 .0865 -.2318 .55 .0071
	F .0372 .0865 -.2318 .45 .0071
	H .2018 .1370 .8444 .55 .019
	Li1 .050 -.323 .259 .38 .012
	Li2 .068 -.3215 .315 .62 .007
	Download AMC data (View Text File) Download CIF data (View Text File) Download diffraction data (View Text File) View JMOL 3-D Structure
	Montebrasite
	Groat L A, Chakoumakos B C, Brouwer D H, Hoffman C M, Fyfe C A, Morell H, Schultz A J
	American Mineralogist 88 (2003) 195-210
	The amblygonite (LiAlPO4F) - montebrasite (LiAlPO4OH) solid solution:
	A combined powder and single-crystal neutron diffraction and solid-state Li MAS, CP MAS,
	and REDOR NMR study
	Sample: from Tanco Pegmatite, Bernic Lake, Manitoba at T = 75 K
	_database_code_amcsd 0002962
	6.6871 7.7085 6.9660 90.983 117.76 91.387 C-1
	atom x y z occ Uiso
	P .9845 .3412 .2624 .0047
	Al1 0 0 0 .0045
	Al2 0 0 1/2 .0038
	O1 -.3171 .0148 -.1548 .0061
	O2 .2980 .0600 .5792 .0066
	O3 .1010 -.2231 -.3880 .0057
	O4 .0238 .2338 .0977 .0066
	O .0370 .0865 -.2318 .55 .0072
	F .0370 .0865 -.2318 .45 .0072
	H .2030 .1371 .8453 .55 .019
	Li1 .047 -.323 .259 .38 .013
	Li2 .069 -.3220 .316 .61 .007
	Download AMC data (View Text File) Download CIF data (View Text File) Download diffraction data (View Text File) View JMOL 3-D Structure
	Montebrasite
	Groat L A, Chakoumakos B C, Brouwer D H, Hoffman C M, Fyfe C A, Morell H, Schultz A J
	American Mineralogist 88 (2003) 195-210
	The amblygonite (LiAlPO4F) - montebrasite (LiAlPO4OH) solid solution:
	A combined powder and single-crystal neutron diffraction and solid-state Li MAS, CP MAS,
	and REDOR NMR study
	Sample: from Tanco Pegmatite, Bernic Lake, Manitoba at T = 150 K
	_database_code_amcsd 0002963
	6.6891 7.7111 6.9648 90.958 117.76 91.382 C-1
	atom x y z occ Uiso
	P .9846 .3411 .2620 .0048
	Al1 0 0 0 .0049
	Al2 0 0 1/2 .0038
	O1 -.3170 .0153 -.1541 .0067
	O2 .2984 .0600 .5798 .0075
	O3 .1008 -.2231 -.3877 .0062
	O4 .0244 .2339 .0977 .0075
	O .0366 .0865 -.2320 .58 .0076
	F .0366 .0865 -.2320 .42 .0076
	H .2025 .1370 .8442 .58 .019
	Li1 .051 -.3221 .256 .36 .014
	Li2 .0689 -.3220 .316 .64 .009
	Download AMC data (View Text File) Download CIF data (View Text File) Download diffraction data (View Text File) View JMOL 3-D Structure
	Montebrasite
	Groat L A, Chakoumakos B C, Brouwer D H, Hoffman C M, Fyfe C A, Morell H, Schultz A J
	American Mineralogist 88 (2003) 195-210
	The amblygonite (LiAlPO4F) - montebrasite (LiAlPO4OH) solid solution:
	A combined powder and single-crystal neutron diffraction and solid-state Li MAS, CP MAS,
	and REDOR NMR study
	Sample: from Tanco Pegmatite, Bernic Lake, Manitoba at T = 225 K
	_database_code_amcsd 0002964
	6.6914 7.7150 6.9697 90.939 117.76 91.377 C-1
	atom x y z occ Uiso
	P .9847 .3411 .2616 .0056
	Al1 0 0 0 .0059
	Al2 0 0 1/2 .0047
	O1 -.3168 .0159 -.1534 .0078
	O2 .2984 .0600 .5802 .0084
	O3 .1004 -.2229 -.3873 .0073
	O4 .0251 .2338 .0979 .0086
	O .0361 .0866 -.2321 .55 .0084
	F .0361 .0866 -.2321 .45 .0084
	H .2015 .1370 .8444 .55 .020
	Li1 .052 -.322 .252 .38 .015
	Li2 .0684 -.3224 .316 .62 .009
	Download AMC data (View Text File) Download CIF data (View Text File) Download diffraction data (View Text File) View JMOL 3-D Structure
	Montebrasite
	Groat L A, Chakoumakos B C, Brouwer D H, Hoffman C M, Fyfe C A, Morell H, Schultz A J
	American Mineralogist 88 (2003) 195-210
	The amblygonite (LiAlPO4F) - montebrasite (LiAlPO4OH) solid solution:
	A combined powder and single-crystal neutron diffraction and solid-state Li MAS, CP MAS,
	and REDOR NMR study
	Sample: from Tanco Pegmatite, Bernic Lake, Manitoba at T = 295 K
	Note: O3-x coordinate modified
	_database_code_amcsd 0002965
	6.6941 7.7204 6.9728 90.919 117.75 91.369 C-1
	atom x y z occ Uiso
	P .9851 .3410 .2618 .0062
	Al1 0 0 0 .0063
	Al2 0 0 1/2 .0051
	O1 -.3167 .01652 -.1526 .0092
	O2 .2985 .05971 .5808 .0096
	O3 .0998 -.22273 -.3870 .0083
	O4 .0257 .23365 .0981 .0099
	O .0358 .08658 -.2324 .55 .0096
	F .0358 .08658 -.2324 .45 .0096
	H .2011 .1373 .8440 .55 .022
	Li1 .050 -.3230 .249 .37 .017
	Li2 .0680 -.3218 .316 .63 .014
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	Amblygonite
	Groat L A, Chakoumakos B C, Brouwer D H, Hoffman C M, Fyfe C A, Morell H, Schultz A J
	American Mineralogist 88 (2003) 195-210
	The amblygonite (LiAlPO4F) - montebrasite (LiAlPO4OH) solid solution:
	A combined powder and single-crystal neutron diffraction and solid-state Li MAS, CP MAS,
	and REDOR NMR study
	Sample AF-46: from Karibib, South Africa at T = 12 K
	Natural Museum of Natural History, Washington D.C. #105914
	_database_code_amcsd 0002966
	6.6778 7.7036 6.9503 90.861 117.687 91.293 C-1
	atom x y z occ Uiso
	P .9844 .34096 .2608 .0041
	Al1 0 0 0 .0036
	Al2 0 0 1/2 .0031
	O1 -.3168 .01518 -.1529 .0057
	O2 .2982 .06035 .5813 .0061
	O3 .1009 -.22275 -.3872 .0050
	O4 .0233 .23330 .0957 .0061
	O .0333 .08557 -.2339 .44 .0063
	F .0333 .08557 -.2339 .54 .0063
	H .2030 .1376 .8454 .44 .018
	Li1 .048 -.3214 .254 .34 .007
	Li2 .0670 -.3222 .313 .65 .010
	Download AMC data (View Text File) Download CIF data (View Text File) Download diffraction data (View Text File) View JMOL 3-D Structure
	Amblygonite
	Groat L A, Chakoumakos B C, Brouwer D H, Hoffman C M, Fyfe C A, Morell H, Schultz A J
	American Mineralogist 88 (2003) 195-210
	The amblygonite (LiAlPO4F) - montebrasite (LiAlPO4OH) solid solution:
	A combined powder and single-crystal neutron diffraction and solid-state Li MAS, CP MAS,
	and REDOR NMR study
	Sample AF-46: from Karibib, South Africa at T = 100 K
	Natural Museum of Natural History, Washington D.C. #105914
	_database_code_amcsd 0002967
	6.6774 7.7086 6.9513 90.812 117.697 91.294 C-1
	atom x y z occ Uiso
	P .9844 .34098 .2608 .0043
	Al1 0 0 0 .0040
	Al2 0 0 1/2 .0034
	O1 -.3167 .01539 -.1526 .0059
	O2 .2981 .06028 .5814 .0065
	O3 .1007 -.22271 -.3870 .0054
	O4 .0237 .23331 .0957 .0066
	O .0331 .08558 -.2341 .44 .0067
	F .0331 .08558 -.2341 .54 .0067
	H .2028 .1371 .8445 .44 .018
	Li1 .050 -.3222 .253 .35 .008
	Li2 .0666 -.3227 .313 .67 .011
	Download AMC data (View Text File) Download CIF data (View Text File) Download diffraction data (View Text File) View JMOL 3-D Structure
	Amblygonite
	Groat L A, Chakoumakos B C, Brouwer D H, Hoffman C M, Fyfe C A, Morell H, Schultz A J
	American Mineralogist 88 (2003) 195-210
	The amblygonite (LiAlPO4F) - montebrasite (LiAlPO4OH) solid solution:
	A combined powder and single-crystal neutron diffraction and solid-state Li MAS, CP MAS,
	and REDOR NMR study
	Sample AF-46: from Karibib, South Africa at T = 200 K
	Natural Museum of Natural History, Washington D.C. #105914
	_database_code_amcsd 0002968
	6.6803 7.7098 6.9549 90.793 117.693 91.285 C-1
	atom x y z occ Uiso
	P .9847 .34071 .2604 .0059
	Al1 0 0 0 .0051
	Al2 0 0 1/2 .0041
	O1 -.3167 .01607 -.1516 .0074
	O2 .2985 .06010 .5821 .0079
	O3 .1003 -.22251 -.3866 .0067
	O4 .0246 .23318 .0959 .0082
	O .0325 .08554 -.2342 .44 .0078
	F .0325 .08554 -.2342 .54 .0078
	H .2017 .1370 .8444 .44 .019
	Li1 .049 -.3214 .250 .38 .013
	Li2 .0674 -.3224 .313 .62 .012
	Download AMC data (View Text File) Download CIF data (View Text File) Download diffraction data (View Text File) View JMOL 3-D Structure
	Amblygonite
	Groat L A, Chakoumakos B C, Brouwer D H, Hoffman C M, Fyfe C A, Morell H, Schultz A J
	American Mineralogist 88 (2003) 195-210
	The amblygonite (LiAlPO4F) - montebrasite (LiAlPO4OH) solid solution:
	A combined powder and single-crystal neutron diffraction and solid-state Li MAS, CP MAS,
	and REDOR NMR study
	Sample AF-46: from Karibib, South Africa at T = 295 K
	Natural Museum of Natural History, Washington D.C. #105914
	_database_code_amcsd 0002969
	6.6815 7.7160 6.9565 90.777 117.617 91.275 C-1
	atom x y z occ Uiso
	P .98526 .34060 .26028 .0057
	Al1 0 0 0 .0058
	Al2 0 0 1/2 .0049
	O1 -.31648 .01684 -.15047 .0088
	O2 .29861 .06004 .58277 .0093
	O3 .09968 -.22222 -.38606 .0079
	O4 .02593 .23308 .09627 .0096
	O .0318 .08571 -.23449 .44 .0087
	F .0318 .08571 -.23449 .54 .0087
	H .2005 .1377 .8436 .44 .022
	Li1 .047 -.3221 .248 .40 .0163
	Li2 .0677 -.3234 .314 .60 .0156
	Download AMC data (View Text File) Download CIF data (View Text File) Download diffraction data (View Text File) View JMOL 3-D Structure
	Amblygonite
	Groat L A, Chakoumakos B C, Brouwer D H, Hoffman C M, Fyfe C A, Morell H, Schultz A J
	American Mineralogist 88 (2003) 195-210
	The amblygonite (LiAlPO4F) - montebrasite (LiAlPO4OH) solid solution:
	A combined powder and single-crystal neutron diffraction and solid-state Li MAS, CP MAS,
	and REDOR NMR study
	Sample: from Chursdorf, near Penig, Saxony, Germany at T = 20 K
	_database_code_amcsd 0002970
	6.678 7.717 6.931 90.59 117.65 91.08 C-1
	atom x y z occ Uiso
	P -.0154 .3404 .2568 .0075
	Al1 0 0 0 .0097
	Al2 0 0 1/2 .0065
	O1 -.3160 .0163 -.1479 .0091
	O2 .2987 .0610 .5867 .0091
	O3 .0999 -.2223 -.3845 .0087
	O4 .0235 .2326 .0915 .0096
	O .0236 .0836 -.2390 .23 .0102
	F .0236 .0836 -.2390 .05 .0102
	H .197 .140 .838 .23 .020
	Li1 .043 -.3231 .253 .64 .017
	Li2 .069 -.325 .307 .36 .010
	Download AMC data (View Text File) Download CIF data (View Text File) Download diffraction data (View Text File) View JMOL 3-D Structure
	Grandidierite
	Dzikowski T J, Groat L A, Grew E S
	American Mineralogist 92 (2007) 863-872
	The geometric effects of VFe2+ for VMg substitution on the crystal structures
	of the grandidierite-ominelite series
	Sample: G17
	Locality: Madagascar
	_database_code_amcsd 0004348
	10.3250 10.9575 5.7600 90 90 90 Pbnm
	atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
	Mg .09183 .21910 .25 .976 .0068 .0081 .0061 .0062 -.0013 0 0
	Fe .09183 .21910 .25 .024 .0068 .0081 .0061 .0062 -.0013 0 0
	Al1 0 0 0 .0052 .0056 .0050 .0050 .0001 -.0002 .0000
	Al2 .5 0 0 .0055 .0047 .0065 .0052 -.0001 .0002 .0005
	Al3 .22634 .44791 .25 .0053 .0048 .0056 .0055 -.0003 0 0
	B .2512 .0003 .75 .0072 .0081 .0061 .0074 .0001 0 0
	Si .43356 .26330 .25 .0056 .0062 .0047 .0058 .0000 0 0
	O1 .2750 .2882 .25 .0084 .0068 .0060 .0124 -.0000 0 0
	O2 .1186 .0224 .25 .0061 .0057 .0064 .0061 .0000 0 0
	O3 .1210 -.0035 .75 .0067 .0053 .0091 .0058 .0002 0 0
	O4 .4738 .1199 .25 .0072 .0100 .0054 .0063 .0010 0 0
	O5 .5465 .1002 .75 .0061 .0060 .0060 .0061 -.0005 0 0
	O6 -.00731 .17099 -.0227 .0075 .0098 .0056 .0071 .0002 -.0016 .0004
	O7 .18068 .50112 -.0452 .0079 .0058 .0118 .0059 .0000 .0001 .0008
	Download AMC data (View Text File) Download CIF data (View Text File) Download diffraction data (View Text File) View JMOL 3-D Structure
	Grandidierite
	Dzikowski T J, Groat L A, Grew E S
	American Mineralogist 92 (2007) 863-872
	The geometric effects of VFe2+ for VMg substitution on the crystal structures
	of the grandidierite-ominelite series
	Sample: G8
	Locality: Long Lake, Larsemann Hills, Antarctica
	_database_code_amcsd 0004349
	10.3330 10.9858 5.7667 90 90 90 Pbnm
	atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
	Mg .09262 .21906 .25 .874 .0068 .0079 .0065 .0062 -.0013 0 0
	Fe .09262 .21906 .25 .126 .0068 .0079 .0065 .0062 -.0013 0 0
	Al1 0 0 0 .0053 .0055 .0057 .0047 .0001 -.0002 .0001
	Al2 .5 0 0 .0054 .0046 .0068 .0048 -.0002 .0003 .0005
	Al3 .22643 .44799 .25 .0050 .0043 .0060 .0048 -.0004 0 0
	B .2512 .0004 .75 .0079 .0077 .008 .0074 .0005 0 0
	Si .43370 .26325 .25 .0054 .0059 .0050 .0053 -.0000 0 0
	O1 .2756 .2883 .25 .0088 .0065 .0078 .0122 .0000 0 0
	O2 .1183 .0222 .25 .0067 .0062 .0080 .0059 -.0002 0 0
	O3 .1211 -.0033 .75 .0071 .0055 .0100 .0058 .0002 0 0
	O4 .4738 .1202 .25 .0077 .0099 .0063 .0071 .0010 0 0
	O5 .5465 .0999 .75 .0065 .0066 .0068 .0061 -.0003 0 0
	O6 -.00756 .17090 -.0227 .0078 .0099 .0064 .0070 .0002 -.0015 .0004
	O7 .18059 .50118 -.0452 .0084 .0060 .0129 .0062 .0001 .0001 .0008
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	Grandidierite
	Dzikowski T J, Groat L A, Grew E S
	American Mineralogist 92 (2007) 863-872
	The geometric effects of VFe2+ for VMg substitution on the crystal structures
	of the grandidierite-ominelite series
	Sample: G4
	Locality: Sahakondra, Ampamatoa, Madagascar
	_database_code_amcsd 0004350
	10.3317 10.9904 5.7634 90 90 90 Pbnm
	atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
	Mg .09292 .21903 .25 .818 .0103 .0124 .0101 .0085 -.0017 0 0
	Fe .09292 .21903 .25 .182 .0103 .0124 .0101 .0085 -.0017 0 0
	Al1 0 0 0 .0078 .0085 .0084 .0064 .0002 .0001 .0000
	Al2 .5 0 0 .0080 .0078 .0096 .0066 -.0001 .0002 .0005
	Al3 .22643 .44795 .25 .0084 .0081 .0097 .0073 -.0002 0 0
	B .2512 .0003 .75 .0099 .011 .010 .009 .0008 0 0
	Si .43376 .26334 .25 .0085 .0096 .0082 .0076 -.0002 0 0
	O1 .2755 .2888 .25 .0113 .0100 .0095 .0143 -.0001 0 0
	O2 .1184 .0216 .25 .0090 .0086 .0107 .0075 -.0001 0 0
	O3 .1212 -.0036 .75 .0094 .0087 .0121 .0075 .0003 0 0
	O4 .4739 .1201 .25 .0101 .0127 .0091 .0085 .0010 0 0
	O5 .5463 .0997 .75 .0089 .0094 .0092 .0080 -.0004 0 0
	O6 -.00720 .1708 -.0225 .0102 .0129 .0084 .0094 .0003 -.0018 .0003
	O7 .1807 .50117 -.0453 .0107 .0089 .0151 .0079 .0005 .0002 .0010
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	Grandidierite
	Dzikowski T J, Groat L A, Grew E S
	American Mineralogist 92 (2007) 863-872
	The geometric effects of VFe2+ for VMg substitution on the crystal structures
	of the grandidierite-ominelite series
	Sample: G12
	Locality: Zimbabwe
	_database_code_amcsd 0004351
	10.3347 11.0034 5.7627 90 90 90 Pbnm
	atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
	Mg .09348 .21897 .25 .726 .0081 .0097 .0077 .0069 -.0017 0 0
	Fe .09348 .21897 .25 .274 .0081 .0097 .0077 .0069 -.0017 0 0
	Al1 0 0 0 .0060 .0064 .0065 .0049 .0002 -.0000 -.0001
	Al2 .5 0 0 .0060 .0056 .0076 .0047 -.0000 .0002 .0005
	Al3 .22641 .44796 .25 .0060 .0057 .0071 .0053 .0000 0 0
	B .2510 .0002 .75 .0080 .008 .009 .007 .0001 0 0
	Si .43394 .26340 .25 .0062 .0071 .0060 .0055 -.0001 0 0
	O1 .2758 .2892 .25 .0093 .0074 .0075 .0129 -.0001 0 0
	O2 .1183 .0214 .25 .0069 .0072 .0080 .0054 .0001 0 0
	O3 .1209 -.0037 .75 .0075 .0063 .0102 .0061 .0005 0 0
	O4 .4738 .1203 .25 .0079 .0104 .0072 .0064 .0009 0 0
	O5 .5464 .0992 .75 .0069 .0072 .0073 .0061 -.0002 0 0
	O6 -.00728 .1707 -.0228 .0084 .0107 .0068 .0076 .0004 -.0015 .0002
	O7 .1807 .50113 -.0455 .0087 .0067 .0133 .0060 .0001 .0001 .0010
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	Grandidierite
	Dzikowski T J, Groat L A, Grew E S
	American Mineralogist 92 (2007) 863-872
	The geometric effects of VFe2+ for VMg substitution on the crystal structures
	of the grandidierite-ominelite series
	Sample: G1
	Locality: Karibe area, Zimbabwe
	_database_code_amcsd 0004352
	10.3360 11.0148 5.7657 90 90 90 Pbnm
	atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
	Mg .09387 .21896 .25 .666 .0066 .0078 .0062 .0059 -.0015 0 0
	Fe .09387 .21896 .25 .334 .0066 .0078 .0062 .0059 -.0015 0 0
	Al1 0 0 0 .0048 .0050 .0055 .0039 .0001 -.0002 .0001
	Al2 .5 0 0 .0050 .0041 .0069 .0040 -.0001 .0003 .0006
	Al3 .22643 .44807 .25 .0048 .0040 .0061 .0042 -.0003 0 0
	B .2512 .0003 .75 .0066 .0070 .0068 .0059 .0007 0 0
	Si .43406 .26339 .25 .0048 .0052 .0047 .0045 -.0000 0 0
	O1 .2761 .2891 .25 .0083 .0057 .0077 .0115 -.0001 0 0
	O2 .1182 .0214 .25 .0059 .0052 .0077 .0046 .0007 0 0
	O3 .1210 -.0036 .75 .0064 .0044 .0100 .0049 -.0001 0 0
	O4 .4739 .1205 .25 .0067 .0089 .0058 .0055 .0011 0 0
	O5 .5465 .0988 .75 .0060 .0059 .0066 .0053 -.0005 0 0
	O6 -.00724 .17053 -.0228 .0073 .0096 .0063 .0059 -.0001 -.0018 .0003
	O7 .18054 .50112 -.0452 .0077 .0053 .0128 .0050 .0004 .0002 .0007
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	Grandidierite
	Dzikowski T J, Groat L A, Grew E S
	American Mineralogist 92 (2007) 863-872
	The geometric effects of VFe2+ for VMg substitution on the crystal structures
	of the grandidierite-ominelite series
	Sample: G2
	Locality: Andrahomana, Madagascar
	_database_code_amcsd 0004353
	10.3403 11.0332 5.7655 90 90 90 Pbnm
	atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
	Mg .09438 .21894 .25 .550 .0071 .0083 .0065 .0066 -.0016 0 0
	Fe .09438 .21894 .25 .450 .0071 .0083 .0065 .0066 -.0016 0 0
	Al1 0 0 0 .0052 .0053 .0058 .0046 .0002 -.0001 .0000
	Al2 .5 0 0 .0055 .0044 .0072 .0048 -.0002 .0001 .0006
	Al3 .22648 .44810 .25 .0052 .0042 .0064 .0050 -.0003 0 0
	B .2512 .0002 .75 .0072 .0073 .0069 .0074 .0005 0 0
	Si .43423 .26343 .25 .0053 .0057 .0049 .0053 .0001 0 0
	O1 .2763 .28964 .25 .0087 .0059 .0077 .01256 -.0001 0 0
	O2 .1182 .02087 .25 .0061 .0055 .0075 .0054 .0006 0 0
	O3 .1210 -.00373 .75 .0068 .0054 .0098 .0053 .0002 0 0
	O4 .4738 .12070 .25 .0073 .0090 .0063 .0065 .0007 0 0
	O5 .54644 .09836 .75 .0061 .0065 .0062 .0058 -.0003 0 0
	O6 -.00717 .17034 -.0231 .0079 .0099 .0064 .0073 .0002 -.0018 .0003
	O7 .18067 .50109 -.0454 .0082 .0059 .0126 .0060 .0002 .0000 .0006
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	Ominelite
	Dzikowski T J, Groat L A, Grew E S
	American Mineralogist 92 (2007) 863-872
	The geometric effects of VFe2+ for VMg substitution on the crystal structures
	of the grandidierite-ominelite series
	Sample: G9
	Locality: Almgjotheii, Rogaland, Norway
	_database_code_amcsd 0004354
	10.3450 11.0519 5.7656 90 90 90 Pbnm
	atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
	Mg .09462 .21896 .25 .478 .0080 .0094 .0078 .0069 -.0017 0 0
	Fe .09462 .21896 .25 .522 .0080 .0094 .0078 .0069 -.0017 0 0
	Al1 0 0 0 .0060 .0059 .0070 .0050 .0002 -.0002 .0000
	Al2 .5 0 0 .0061 .0052 .0083 .0049 -.0002 .0002 .0006
	Al3 .22649 .44811 .25 .0061 .0053 .0078 .0052 -.0003 0 0
	B .2510 .0003 .75 .0077 .0086 .0081 .0066 .0002 0 0
	Si .43431 .26345 .25 .0062 .0068 .0062 .0056 -.0000 0 0
	O1 .2765 .2898 .25 .0092 .0060 .0084 .0131 -.0003 0 0
	O2 .1181 .0205 .25 .0069 .0060 .0090 .0055 .0002 0 0
	O3 .1211 -.0037 .75 .0077 .0064 .0111 .0055 .0001 0 0
	O4 .4740 .1208 .25 .0080 .0099 .0073 .0068 .0009 0 0
	O5 .5464 .0981 .75 .0069 .0073 .0075 .0058 -.0007 0 0
	O6 -.00701 .17034 -.0231 .0083 .0104 .0072 .0074 .0000 -.0017 .0004
	O7 .18070 .50116 -.0453 .0087 .0063 .0140 .0058 .0001 .0003 .0008
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	Ominelite
	Dzikowski T J, Groat L A, Grew E S
	American Mineralogist 92 (2007) 863-872
	The geometric effects of VFe2+ for VMg substitution on the crystal structures
	of the grandidierite-ominelite series
	Sample: ominelite
	_database_code_amcsd 0004355
	10.363 11.129 5.769 90 90 90 Pbnm
	atom x y z Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
	Fe .09578 .21908 .25 .0071 .0085 .0063 .0066 -.00174 0 0
	Al1 0 0 0 .0049 .0049 .0058 .0039 .0003 -.0001 .0000
	Al2 .5 0 0 .0053 .0043 .0076 .0041 -.0002 .0000 .0008
	Al3 .22669 .44840 .25 .0047 .0040 .0063 .0039 -.0003 0 0
	B .2509 .0003 .75 .0056 .0052 .0077 .0040 .0005 0 0
	Si .43501 .26359 .25 .0051 .0058 .0047 .0050 -.0001 0 0
	O1 .2776 .2909 .25 .0083 .0053 .0073 .0123 .0011 0 0
	O2 .1174 .0193 .25 .0057 .0056 .0069 .0045 .0004 0 0
	O3 .1210 -.0044 .75 .0070 .0046 .0106 .0058 -.0003 0 0
	O4 .4741 .1218 .25 .0070 .0092 .0054 .0062 .0010 0 0
	O5 .5463 .0964 .75 .0056 .0063 .0053 .0052 -.0001 0 0
	O6 -.00668 .16967 -.0238 .0079 .0111 .0063 .0063 -.0004 -.0021 .0002
	O7 .18078 .50114 -.0452 .0075 .0049 .0129 .0046 .0002 .0000 .0008
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	Joelbruggerite
	Mills S J, Kolitsch U, Miyawaki R, Groat L A, Poirier G
	American Mineralogist 94 (2009) 1012-1017
	Joelbruggerite, Pb3Zn3(Sb,Te)As2O13(OH,O), the Sb5+ analog of dugganite,
	from the Black Pine mine, Montana
	Locality: the Black Pine mine, Montana, USA
	_database_code_amcsd 0004959
	8.4803 8.4803 5.2334 90 90 120 P321
	atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
	Pb .40396 0 0 .0261 .0309 .0270 .0191 .0135 -.00121 -.0024
	Sb 0 0 0 .57 .0182 .0226 .0226 .0093 .0113 0 0
	Te 0 0 0 .43 .0182 .0226 .0226 .0093 .0113 0 0
	Zn 0 -.2450 .5 .0248 .0215 .0333 .0158 .0107 -.0003 -.0001
	As 1/3 2/3 .4738 .0215 .0188 .0188 .0270 .0094 0 0
	O1 -.127 -.2180 .212 .040 .043 .043 .030 .018 -.001 .012
	O2 -.202 -.460 .669 .055 .056 .055 .038 .015 .007 .000
	O3 1/3 2/3 -.204 .023 .024 .024 .021 .012 0 0
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	Antlerite
	Hawthorne F C, Groat L A, Eby R K
	The Canadian Mineralogist 27 (1989) 205-209
	Antlerite, Cu3SO4(OH)4, a heteropolyhedral wallpaper structure
	Locality: Torre Capdulla, Lerida, Italy
	_database_code_amcsd 0005229
	8.244 6.043 11.987 90 90 90 Pnma
	atom x y z Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
	Cu1 .0049 .25 .00135 .0145 .0081 .0137 0 -.0033 0
	Cu2 .28982 .00278 .12585 .0126 .0097 .0146 -.0001 -.0020 .0012
	S .1304 .25 .3642 .0109 .0100 .0108 0 .0003 0
	O1 .2618 .25 .2829 .0145 .0154 .0209 0 .0022 0
	O2 .1979 .25 .4778 .0216 .0144 .0143 0 -.0060 0
	O3 .0312 .0481 .3477 .0137 .0120 .0218 -.0015 .0015 -.0024
	Oh1 .2809 .25 .0250 .0150 .0111 .0137 0 .0004 0
	Oh2 .7010 .25 .7792 .0130 .0114 .0142 0 -.0006 0
	Oh3 .0469 .5060 .1016 .0141 .0129 .0110 .0018 .0010 -.0012
	H1 .373 .25 .971 .01
	H2 .220 .75 .261 .01
	H3 .497 .025 .660 .01
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	Vesuvianite
	Groat L A, Hawthorne F C, Ercit T S
	The Canadian Mineralogist 30 (1992) 1065-1075
	The role of fluorine in vesuvianite: A crystal-structure study
	Sample: V12
	_database_code_amcsd 0005282
	15.522 15.522 11.802 90 90 90 *P4/nnc
	.25 .25 .25
	atom x y z occ Uiso
	SiZ1 .75 .25 0 .0060
	SiZ2 -.18089 .04110 .87099 .0062
	SiZ3 -.08314 -.15084 .36482 .0072
	CaX1 .75 .25 .25 .0076
	CaX2 -.18919 .04379 .37990 .0079
	CaX3 -.10132 -.18123 .88698 .0169
	CaX4 .75 .75 .14934 .0099
	AlY1A .75 .75 .0358 .81 .0109
	MgY1A .75 .75 .0358 .08 .0109
	FeY1A .75 .75 .0358 .09 .0109
	TiY1A .75 .75 .0358 .02 .0109
	AlY2 0 0 0 .81 .0072
	MgY2 0 0 0 .08 .0072
	FeY2 0 0 0 .09 .0072
	TiY2 0 0 0 .02 .0072
	AlY3 -.11203 .12089 .12640 .81 .0067
	MgY3 -.11203 .12089 .12640 .08 .0067
	FeY3 -.11203 .12089 .12640 .09 .0067
	TiY3 -.11203 .12089 .12640 .02 .0067
	O1 -.21915 .17269 .08546 .0082
	O2 -.11732 .15964 .27828 .0089
	O3 -.04911 .22149 .07643 .0083
	O4 -.06227 .10658 .47022 .0084
	O5 -.17019 .01500 .17833 .0099
	O6 .88108 -.27075 .06013 .0132
	O7 .05579 .17308 .32192 .0115
	O8 -.06098 -.09101 .06618 .0088
	O9 -.14454 -.14454 .25 .0102
	O10A .75 .75 .8661 .0151
	OH -.00480 .06155 .13637 .0095
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	Vesuvianite
	Groat L A, Hawthorne F C, Ercit T S
	The Canadian Mineralogist 30 (1992) 1065-1075
	The role of fluorine in vesuvianite: A crystal-structure study
	Sample: V27
	_database_code_amcsd 0005283
	15.558 15.558 11.805 90 90 90 *P4/nnc
	.25 .25 .25
	atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
	SiZ1 .75 .25 0 .0063 .0063 .0058 0 0 0
	SiZ2 -.18083 .04030 .87134 .0056 .0066 .0065 -.0001 -.0002 .0007
	SiZ3 -.08302 -.15077 .36466 .0114 .0051 .0060 .0001 .0001 -.0002
	CaX1 .75 .25 .25 .99 .0143 .0103 .0081 0 0 0
	NaX1 .75 .25 .25 .01 .0143 .0103 .0081 0 0 0
	CaX2 -.18912 .04380 .37967 .99 .0070 .0099 .0077 .0010 -.0007 .0003
	NaX2 -.18912 .04380 .37967 .01 .0070 .0099 .0077 .0010 -.0007 .0003
	CaX3 -.10004 -.17951 .88558 .99 .0113 .0099 .0184 .0026 -.0049 -.0026
	NaX3 -.10004 -.17951 .88558 .01 .0113 .0099 .0184 .0026 -.0049 -.0026
	CaX4 .75 .75 .13981 .99 .0069 .0069 .0256 0 0 0
	NaX4 .75 .75 .13981 .01 .0069 .0069 .0256 0 0 0
	AlY1A .75 .75 .0659 .73 .0066
	MgY1A .75 .75 .0659 .10 .0066
	TiY1A .75 .75 .0659 .08 .0066
	FeY1A .75 .75 .0659 .09 .0066
	AlY1B .75 .75 .0333 .73 .0066
	MgY1B .75 .75 .0333 .10 .0066
	TiY1B .75 .75 .0333 .08 .0066
	FeY1B .75 .75 .0333 .09 .0066
	AlY2 0 0 0 .73 .0061 .0058 .0075 .0006 .0002 .0003
	MgY2 0 0 0 .10 .0061 .0058 .0075 .0006 .0002 .0003
	TiY2 0 0 0 .08 .0061 .0058 .0075 .0006 .0002 .0003
	FeY2 0 0 0 .09 .0061 .0058 .0075 .0006 .0002 .0003
	AlY3 -.11165 .12058 .12695 .73 .0084 .0071 .0069 -.0007 .0013 -.0004
	MgY3 -.11165 .12058 .12695 .10 .0084 .0071 .0069 -.0007 .0013 -.0004
	TiY3 -.11165 .12058 .12695 .08 .0084 .0071 .0069 -.0007 .0013 -.0004
	FeY3 -.11165 .12058 .12695 .09 .0084 .0071 .0069 -.0007 .0013 -.0004
	O1 -.21997 .17262 .08522 .0121 .0070 .0072 .0008 .0001 .0004
	O2 -.11677 .15967 .27911 .0085 .0086 .0097 -.0011 -.0022 .0000
	O3 -.04923 .22180 .07596 .0087 .0070 .0076 -.0005 -.0003 -.0005
	O4 -.06178 .10619 .47002 .0087 .0072 .0080 .0007 -.0009 .0009
	O5 -.17033 .01483 .17876 .0101 .0142 .0081 .0047 .0014 -.0009
	O6 .88181 -.27135 .05954 .0275 .0089 .0100 .0040 .0026 .0027
	O7 .05602 .17430 .32218 .0083 .0109 .0112 .0017 .0006 -.0007
	O8 -.06078 -.09047 .06683 .0071 .0075 .0105 .0007 .0027 .0014
	O9 -.14426 -.14426 .25 .0139 .0139 .0070 -.0024 -.0006 .0006
	O10A .75 .75 .8380 .0127
	O10B .75 .75 .8824 .0127
	OH -.00465 .06220 .13571 .70 .0056 .0090 .0057 -.0007 -.0002 -.0011
	F -.00465 .06220 .13571 .28 .0056 .0090 .0057 -.0007 -.0002 -.0011
	Cl -.00465 .06220 .13571 .02 .0056 .0090 .0057 -.0007 -.0002 -.0011
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	Vesuvianite
	Groat L A, Hawthorne F C, Ercit T S
	The Canadian Mineralogist 30 (1992) 1065-1075
	The role of fluorine in vesuvianite: A crystal-structure study
	Sample: V4
	_database_code_amcsd 0005284
	15.563 15.563 11.806 90 90 90 *P4/nnc
	.25 .25 .25
	atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
	SiZ1 .75 .25 0 .0075 .0075 .0061 0 0 0
	SiZ2 -.18110 .04051 .87127 .0063 .0080 .0069 -.0003 -.0002 .0005
	SiZ3 -.08262 -.15057 .36466 .0117 .0058 .0067 .0005 .0002 .0001
	CaX1 .75 .25 .25 .0158 .0086 .0065 0 0 0
	CaX2 -.18893 .04375 .37951 .0075 .0104 .0077 .0007 -.0005 .0004
	CaX3 -.10040 -.17965 .88627 .0117 .0104 .0174 .0022 -.0041 -.0020
	CaX4 .75 .75 .14025 .0104 .0104 .0272 0 0 0
	AlY1A .75 .75 .0708 .75 .0063
	MgY1A .75 .75 .0708 .09 .0063
	FeY1A .75 .75 .0708 .13 .0063
	TiY1A .75 .75 .0708 .02 .0063
	MnY1A .75 .75 .0708 .01 .0063
	AlY1B .75 .75 .0392 .75 .0063
	MgY1B .75 .75 .0392 .09 .0063
	FeY1B .75 .75 .0392 .13 .0063
	TiY1B .75 .75 .0392 .02 .0063
	MnY1B .75 .75 .0392 .01 .0063
	AlY2 0 0 0 .75 .0069 .0062 .0086 .0001 .0006 .0005
	MgY2 0 0 0 .09 .0069 .0062 .0086 .0001 .0006 .0005
	FeY2 0 0 0 .13 .0069 .0062 .0086 .0001 .0006 .0005
	TiY2 0 0 0 .02 .0069 .0062 .0086 .0001 .0006 .0005
	MnY2 0 0 0 .01 .0069 .0062 .0086 .0001 .0006 .0005
	AlY3 -.11277 .12102 .12651 .75 .0084 .0081 .0077 .0000 .0009 -.0009
	MgY3 -.11277 .12102 .12651 .09 .0084 .0081 .0077 .0000 .0009 -.0009
	FeY3 -.11277 .12102 .12651 .13 .0084 .0081 .0077 .0000 .0009 -.0009
	TiY3 -.11277 .12102 .12651 .02 .0084 .0081 .0077 .0000 .0009 -.0009
	MnY3 -.11277 .12102 .12651 .01 .0084 .0081 .0077 .0000 .0009 -.0009
	O1 -.21990 .17274 .08566 .0136 .0085 .0091 .0005 -.0002 .0003
	O2 -.11682 .15984 .27887 .0090 .0105 .0101 -.0006 -.0027 .0010
	O3 -.04919 .22171 .07559 .0104 .0068 .0078 .0000 -.0008 .0000
	O4 -.06179 .10600 .47040 .0096 .0073 .0088 -.0006 -.0010 .0011
	O5 -.16981 .01553 .17865 .0106 .0139 .0139 .0010 -.0007 .0098
	O6 .88244 -.27133 .05923 .0254 .0116 .0125 .0046 .0032 .0032
	O7 .05604 .17422 .32198 .0092 .0126 .0112 .0018 .0015 .0004
	O8 -.06064 -.09015 .06641 .0077 .0092 .0114 .0015 .0028 .0010
	O9 -.14393 -.14393 .25 .0142 .0142 .0070 .0016 -.0004 .0004
	O10A .75 .75 .8507 .0152
	O10B .75 .75 .8812 .0152
	OH -.00418 .06230 .13570 .59 .0070 .0084 .0051 -.0020 -.0006 -.0010
	F -.00418 .06230 .13570 .41 .0070 .0084 .0051 -.0020 -.0006 -.0010
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	Vesuvianite
	Groat L A, Hawthorne F C, Ercit T S
	The Canadian Mineralogist 30 (1992) 1065-1075
	The role of fluorine in vesuvianite: A crystal-structure study
	Sample: V33
	_database_code_amcsd 0005285
	15.538 15.538 11.786 90 90 90 *P4/nnc
	.25 .25 .25
	atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
	SiZ1 .75 .25 0 .0068 .0068 .0060 0 0 0
	SiZ2 -.18097 .04035 .87121 .0055 .0060 .0066 .0004 -.0004 .0005
	SiZ3 -.08293 -.15062 .36465 .0099 .0051 .0062 -.0003 .0001 .0001
	CaX1 .75 .25 .25 .0170 .0077 .0065 0 0 0
	CaX2 -.18908 .04425 .37937 .0063 .0090 .0072 .0009 -.0005 .0001
	CaX3 -.10062 -.17962 .88753 .0093 .0084 .0170 .0013 -.0035 -.0020
	CaX4 .75 .75 .14147 .0111 .0111 .0171 0 0 0
	AlY1A .75 .75 .0747 .75 .0052
	MgY1A .75 .75 .0747 .10 .0052
	FeY1A .75 .75 .0747 .11 .0052
	TiY1A .75 .75 .0747 .02 .0052
	MnY1A .75 .75 .0747 .02 .0052
	AlY1B .75 .75 .0436 .75 .0052
	MgY1B .75 .75 .0436 .10 .0052
	FeY1B .75 .75 .0436 .11 .0052
	TiY1B .75 .75 .0436 .02 .0052
	MnY1B .75 .75 .0436 .02 .0052
	AlY2 0 0 0 .75 .0057 .0064 .0090 .0008 -.0001 .0007
	MgY2 0 0 0 .10 .0057 .0064 .0090 .0008 -.0001 .0007
	FeY2 0 0 0 .11 .0057 .0064 .0090 .0008 -.0001 .0007
	TiY2 0 0 0 .02 .0057 .0064 .0090 .0008 -.0001 .0007
	MnY2 0 0 0 .02 .0057 .0064 .0090 .0008 -.0001 .0007
	AlY3 -.11239 .12085 .12675 .75 .0077 .0072 .0076 -.0006 .0008 -.0001
	MgY3 -.11239 .12085 .12675 .10 .0077 .0072 .0076 -.0006 .0008 -.0001
	FeY3 -.11239 .12085 .12675 .11 .0077 .0072 .0076 -.0006 .0008 -.0001
	TiY3 -.11239 .12085 .12675 .02 .0077 .0072 .0076 -.0006 .0008 -.0001
	MnY3 -.11239 .12085 .12675 .02 .0077 .0072 .0076 -.0006 .0008 -.0001
	O1 -.21981 .17311 .08541 .0129 .0075 .0094 .0008 .0007 .0021
	O2 -.11679 .15997 .27914 .0096 .0088 .0109 -.0018 -.0039 -.0003
	O3 -.04840 .22178 .07583 .0097 .0059 .0068 .0007 .0013 .0000
	O4 -.06142 .10631 .47040 .0075 .0068 .0085 .0003 .0008 .0017
	O5 -.17025 .01516 .17909 .0086 .0123 .0091 .0039 .0019 -.0015
	O6 .88171 -.27182 .05783 .0202 .0103 .0110 .0032 .0030 .0030
	O7 .05618 .17355 .32117 .0070 .0152 .0114 .0019 .0013 .0023
	O8 -.06060 -.09045 .06637 .0067 .0079 .0105 .0001 .0022 .0013
	O9 -.14457 -.14457 .25 .0120 .0120 .0083 -.0038 -.0004 .0004
	O10A .75 .75 .8552 .0152
	O10B .75 .75 .8764 .0152
	OH -.00398 .06138 .13612 .53 .0058 .0085 .0038 -.0013 -.0011 -.0004
	F -.00398 .06138 .13612 .47 .0058 .0085 .0038 -.0013 -.0011 -.0004
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	Wickenburgite
	Lam A E, Groat L A
	The Canadian Mineralogist 32 (1994) 525-532
	The crystal structure of wickenburgite, Pb3CaAl[AlSi10O27](H2O)3, a sheet
	structure
	Sample: UBC refinement
	_database_code_amcsd 0005381
	8.560 8.560 20.190 90 90 120 P31c
	atom x y z occ Uiso
	Pb .2919 .2586 0 .012
	Ca 0 0 .1465 .022
	Al1 2/3 1/3 .4852 .97 .010
	Fe1 2/3 1/3 .4852 .03 .010
	Al2 1/3 2/3 .3678 .004
	Si1 2/3 1/3 .1339 .013
	Si2 0 0 .3731 .016
	Si3 2/3 1/3 .2889 .013
	Si4 1/3 2/3 .2022 .016
	Si5 .3871 .0591 .3782 .018
	Si6 .0618 .4121 .0982 .019
	O1 1/3 2/3 .280 .018
	O2 2/3 1/3 .214 .034
	O3 0 0 .456 .041
	O4 .145 .501 .172 .026
	O5 .489 .156 .107 .024
	O6 .512 .137 .316 .023
	O7 .134 .571 .043 .020
	O8 .197 .035 .346 .036
	O9 .087 .241 .075 .024
	H2O10 .229 .197 .221 .045
	O11 .453 .214 .435 .015
	O12 .505 .644 .400 .011
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	Wickenburgite
	Lam A E, Groat L A
	The Canadian Mineralogist 32 (1994) 525-532
	The crystal structure of wickenburgite, Pb3CaAl[AlSi10O27](H2O)3, a sheet
	structure
	Sample: UMAN refinement
	_database_code_amcsd 0005382
	8.546 8.546 20.168 90 90 120 P31c
	atom x y z occ Uiso
	Pb .2920 .2586 0 .011
	Ca 0 0 .1462 .013
	Al1 2/3 1/3 .4854 .81 .012
	Fe1 2/3 1/3 .4854 .19 .012
	Al2 1/3 2/3 .3633 .006
	Si1 2/3 1/3 .1306 .007
	Si2 0 0 .3749 .010
	Si3 2/3 1/3 .2875 .009
	Si4 1/3 2/3 .1983 .010
	Si5 .3833 .0599 .3760 .009
	Si6 .0596 .4139 .0965 .008
	O1 1/3 2/3 .278 .013
	O2 2/3 1/3 .209 .021
	O3 0 0 .455 .008
	O4 .150 .493 .169 .020
	O5 .487 .159 .105 .015
	O6 .519 .135 .314 .012
	O7 .126 .569 .041 .010
	O8 .191 .031 .347 .018
	O9 .083 .243 .075 .007
	H2O10 .229 .197 .218 .027
	O11 .447 .211 .436 .012
	O12 .509 .639 .397 .016
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	Wattersite
	Groat L A, Roberts A C, Le Page Y
	The Canadian Mineralogist 33 (1995) 41-46
	The crystal structure of wattersite, Hg4HgCrO6
	_database_code_amcsd 0005429
	11.274 11.669 6.603 90 98.19 90 C2/c
	atom x y z Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
	Hg1 0 0 0 .0100 .0149 .0155 -.0009 .0016 .0025
	Hg2 .2729 .07744 .2988 .0308 .0148 .0286 -.0070 .0010 .0036
	Hg3 .3363 .27667 .2099 .0201 .0134 .0233 -.0050 -.0007 .0014
	Cr .5 .8167 .25 .0133
	O1 .3579 .4508 .1458 .0264
	O2 .5052 .7335 .0451 .0192
	O3 .3708 .8941 .2049 .0268
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	Jensenite
	Grice J D, Groat L A, Roberts A C
	The Canadian Mineralogist 34 (1996) 55-59
	Jensenite, a cupric tellurate framework structure with two coordinations of
	copper
	_database_code_amcsd 0005477
	9.224 9.180 7.600 90 102.38 90 P2_1/n
	atom x y z U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
	Cu1 .1209 .8969 .1347 .0113 .0191 .0085 .0008 .0027 -.0016
	Cu2 .1174 .9229 .6432 .0077 .0044 .0114 -.000 -.0010 .0000
	Cu3 .1200 .5844 .6278 .0084 .0045 .0085 -.0010 -.0024 .0003
	Te -.1357 .7564 .3869 .0063 .0056 .0055 -.0003 -.0005 .0000
	O1 .241 .257 .864 .003 .011 .0047 -.001 -.003 -.000
	O2 .542 .282 .868 .008 .010 .007 -.002 -.000 .002
	O3 .234 .572 .881 .003 .003 .005 .000 -.000 .004
	O4 .503 .603 .823 .009 .01 .01 -.001 .000 .003
	O5 .000 .596 .367 .009 .019 .008 .008 -.002 .003
	O6 .729 .617 .443 .006 .010 .012 -.003 .000 -.000
	Wat7 .438 .655 .457 .017 .012 .011 .002 .000 .003
	Wat8 .800 .538 .806 .016 .026 .009 -.001 .000 .004
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	Vesuvianite
	Groat L A, Hawthorne F C, Lager G A, Schultz A J, Ercit T S
	The Canadian Mineralogist 34 (1996) 1059-1070
	X-ray and neutron crystal-structure refinements of a boron-bearing vesuvianite
	Sample: X-ray data, 298 K
	_database_code_amcsd 0005515
	15.736 15.736 11.720 90 90 90 *P4/nnc
	.25 .25 .25
	atom x y z occ Uiso
	SiZ1 .75 .25 0 .0101
	SiZ2 -.17845 .04337 .87235 .0128
	SiZ3 -.08377 -.14983 .36469 .0100
	CaX1 .75 .25 .25 .0119
	CaX2 -.19065 .04532 .37977 .0117
	CaX3 -.10155 -.17959 .89776 .0193
	CaX4 .75 .75 .1440 .5 .0148
	FeY1 .75 .75 .0595 .5 .0181
	AlY2 0 0 0 .0086
	AlY3 -.11154 .12045 .12800 .79 .0093
	FeY3 -.11154 .12045 .12800 .21 .0093
	BT1 .0529 .0529 .25 .43 .0100
	AlT1 .0529 .0529 .25 .18 .0100
	BT2 .25 .25 .25 .0100
	O1 -.2199 .1730 .0849 .0131
	O2 -.1211 .1608 .2833 .0153
	O3 -.0418 .2251 .0775 .0153
	O4 -.0617 .1045 .4711 .0133
	O5 -.1716 .0112 .1796 .0138
	O6 -.1210 -.2770 .0537 .0170
	O7a .0561 .1746 .3201 .47 .0170
	O7b .0438 .1472 .3072 .53 .0170
	O8 -.0606 -.0918 .0674 .0111
	O9 -.1460 -.1460 .25 .0138
	O10 .75 .75 .8647 .60 .0580
	O11 -.0014 .0580 .1451 .0193
	O12 .1780 .2735 .2040 .20 .0120
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	Vesuvianite
	Groat L A, Hawthorne F C, Lager G A, Schultz A J, Ercit T S
	The Canadian Mineralogist 34 (1996) 1059-1070
	X-ray and neutron crystal-structure refinements of a boron-bearing vesuvianite
	Sample: neutron data, 15 K
	_database_code_amcsd 0005516
	15.725 15.725 11.716 90 90 90 *P4/nnc
	.25 .25 .25
	atom x y z occ Uiso
	SiZ1 .75 .25 0 .0051
	SiZ2 -.17861 .04330 .87219 .0086
	SiZ3 -.08392 -.15005 .36464 .0049
	CaX1 .75 .25 .25 .0085
	CaX2 -.19057 .04537 .38016 .0090
	CaX3 -.10175 -.17934 .89736 .0201
	CaX4 .75 .75 .1427 .5 .0170
	FeY1 .75 .75 .0588 .5 .0168
	AlY2 0 0 0 .0003
	AlY3 -.11174 .12042 .12844 .79 .0035
	FeY3 -.11174 .12042 .12844 .21 .0035
	BT1 .05207 .05207 .25 .43 .0330
	AlT1 .05207 .05207 .25 .18 .0330
	BT2 .25 .25 .25 .0170
	H1 .4603 .4873 .3032 .0650
	O1 -.22023 .17287 .08453 .0087
	O2 -.12103 .16090 .28337 .0118
	O3 -.04198 .22508 .07781 .0115
	O4 -.06153 .10423 .47154 .0086
	O5 -.17154 .01172 .18009 .0091
	O6 -.12085 -.27678 .05290 .0113
	O7a .05546 .17608 .31925 .43 .0071
	O7b .04553 .14752 .30690 .57 .0132
	O8 -.06027 -.09210 .06682 .0077
	O9 -.14627 -.14627 .25 .0087
	O10 .75 .75 .86801 .55 .0220
	O11 -.00124 .05765 .14630 .0213
	O12 .17532 .22656 .29539 .22 .0590
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	Leisingite
	Margison S M, Grice J D, Groat L A
	The Canadian Mineralogist 35 (1997) 759-763
	The crystal structure of leisingite, (Cu,Mg,Zn)2(Mg,Fe)TeO6.6H2O
	_database_code_amcsd 0005525
	5.316 5.316 9.719 90 90 120 P-31m
	atom x y z U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
	Te 0 0 0 .0114 .0114 .060 .0057 0 0
	Cu 1/3 2/3 0 .0115 .0115 .030 .0058 0 0
	Mg 0 0 .5 .014 .014 .038 .0071 0 0
	O1 .307 0 .1045 .031 .032 .063 .016 -.017 0
	O2 .307 0 .3769 .079 .243 .045 .121 .000 0
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	Deanesmithite
	Szymanski J T, Groat L A
	The Canadian Mineralogist 35 (1997) 765-772
	The crystal structure of deanesmithite, Hg2Hg3CrO5S2
	_database_code_amcsd 0005526
	8.1287 9.4916 6.8940 100.356 110.163 82.981 P-1
	atom x y z Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
	Hg1 .55957 .08546 .85556 .0191 .0301 .0279 -.0072 -.0008 .0083
	Hg2 .27861 .97327 .61713 .0203 .0443 .0310 -.0096 -.0006 .0005
	Hg3 0 0 0 .0185 .0223 .0190 .0001 .0012 .0037
	Hg4 .5 .5 0 .0160 .0352 .0391 .0001 .0058 .0041
	Hg5 .16981 .65337 .18197 .0238 .0296 .0211 -.0053 .0071 .0021
	Hg6 .11631 .66011 .66080 .0357 .0333 .0176 -.0037 .0035 .0035
	Cr .37608 .29969 .40189 .0140 .0190 .0194 -.0015 -.0002 .0036
	S1 .04370 .81653 .40826 .0146 .0267 .0208 -.0046 .0013 .0014
	S2 .19375 .48557 .88688 .0175 .0267 .0262 -.0044 .0055 .0037
	O1 .49763 .30035 .25609 .0336
	O2 .51029 .30784 .65049 .0198
	O3 .26885 .14737 .33021 .0287
	O4 .81307 .15391 .03067 .0174
	O5 .23193 .44113 .38588 .0325
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	Gerenite-(Y)
	Groat L A
	The Canadian Mineralogist 36 (1998) 801-808
	The crystal structure of gerenite-(Y), (Ca,Na)2(Y,REE)3Si6O18.2H2O,
	a cyclosilicate mineral
	_database_code_amcsd 0005545
	9.257 9.684 5.520 97.36 100.52 116.57 P-1
	atom x y z U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
	Si1 .3647 .2508 .3825 .0139 .0138 .0077 .0084 .0034 .0032
	Si2 .1195 .3680 .1021 .0111 .0132 .0071 .0064 .0031 .0002
	Si3 .7595 .1251 .7688 .0134 .0174 .0070 .0097 .0034 .0016
	Y1 .5 .5 0 .0314 .0238 .0109 .0217 -.0093 -.0063
	Y2 .7814 .3642 .3171 .0103 .0180 .0078 .0075 .0021 .0018
	Ca .6211 .9329 .1730 .0167 .0178 .0195 .0095 .0044 .0046
	O1 .6699 .1554 .9775 .0161 .0180 .0181 .0083 .0041 -.0012
	O2 .5981 .7088 .3189 .0402 .0299 .0040 .0164 -.0005 .0009
	O3 .5221 .3437 .2696 .0242 .0265 .0446 .0165 .0231 .0215
	O4 .9611 .2183 .8895 .0139 .0260 .0139 .0058 -.0029 -.0088
	O5 .7600 .5145 .0394 .0313 .0250 .0202 .0132 .0169 .0099
	O6 .7081 .1625 .5040 .0172 .0187 .0082 .0044 -.0024 .0023
	O7 .0536 .4444 .3062 .0137 .0233 .0126 .0108 .0063 .0020
	O8 .2937 .0644 .2760 .0227 .0121 .0192 .0072 .0003 -.0044
	O9 .2238 .2935 .2480 .0510 .0482 .0362 .0449 -.0137 -.0057
	Wat .9081 .9984 .2675 .0415 .0872 .0451 .0318 .0103 .0169
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	Dugganite
	Lam A E, Groat L A, Ercit T S
	The Canadian Mineralogist 36 (1998) 823-830
	The crystal structure of dugganite, Pb3Zn3TeAs2O14
	_database_code_amcsd 0005548
	8.460 8.460 5.206 90 90 120 P321
	atom x y z U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
	Te 0 0 0 .0305 .0305 .0158 .0153 0 0
	As 1/3 2/3 .5294 .0237 .0237 .0369 .0119 0 0
	Pb .59472 0 0 .0359 .0380 .0303 .0190 .0010 .0020
	Zn .2466 0 .5 .0343 .0286 .0248 .0143 -.0007 -.0014
	O1 .122 .212 .217 .0325 .0363 .0247 .0109 .0043 -.0050
	O2 .467 .200 .339 .0502 .0671 .0398 .0048 .0178 -.0077
	O3 1/3 2/3 .239 .0407 .0407 .0668 .0203 0 0
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	Choloalite
	Lam A E, Groat L A, Grice J D, Ercit T S
	The Canadian Mineralogist 37 (1999) 721-729
	The crystal structure of choloalite
	_database_code_amcsd 0005603
	12.520 12.520 12.520 90 90 90 P4_132
	atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
	Te .0812 .4406 .3401 .0224 .0204 .0265 .0201 .0034 .0047 -.0005
	Cu .125 .2321 -.5179 .93 .0197 .0193 .0199 .0199 -.0011 .0011 .0091
	Sb .125 .2321 -.5179 .07 .0197 .0193 .0199 .0199 -.0011 .0011 .0091
	Pb1 .1927 .1927 .1927 .90 .0378 .0378 .0378 .0378 -.0073 -.0073 -.0073
	Ca1 .1927 .1927 .1927 .10 .0378 .0378 .0378 .0378 -.0073 -.0073 -.0073
	Pb2 3/8 3/8 3/8 .90 .0265 .0265 .0265 .0265 -.0076 -.0076 -.0076
	Ca2 3/8 3/8 3/8 .10 .0265 .0265 .0265 .0265 -.0076 -.0076 -.0076
	O1 .0261 .1205 .2682 .0413
	O2 .1759 .3274 .3738 .0232
	O3 .1857 .5200 .2613 .0248
	Cl 7/8 7/8 7/8 .92 .0548 .0548 .0548 .0548 .0024 .0024 .0024
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	Bigcreekite
	Basciano L C, Groat L A, Roberts A C, Gault R A, Dunning G E, Walstrom R E
	The Canadian Mineralogist 39 (2001) 761-768
	Bigcreekite: A new barium silicate mineral species from Fresno County, California
	Locality: Fresno County, California, USA
	_database_code_amcsd 0005718
	5.0453 9.044 18.366 90 90 90 Pnma
	atom x y z Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
	Ba .18514 1/4 .55389 .0161 .0245 .0154 .0084 0 .00081 0
	Si .1666 .07197 .20374 .0088 .0098 .0112 .0054 -.0001 .0003 -.0009
	O(1) .3806 .0146 .2649 .0133 .0097 .0153 .0148 -.0014 -.0015 .0032
	O(2) .2139 .0068 .1248 .0157 .0192 .0187 .0091 .0002 .0023 -.0035
	O(3) .1700 1/4 .2039 .0159 .0177 .0124 .0176 0 -.0012 0
	Wat(4) .1945 1/4 .0246 .0217 .0236 .0243 .0171 0 .0013 0
	Wat(5) .2019 .0410 .4410 .0264 .0223 .0408 .0162 -.004 .0018 -.0072
	Wat(6) .254 1/4 .8448 .0395 .0689 .0191 .0306 0 -.0260 0
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	Argentojarosite
	Groat L A, Jambor J L, Pemberton B C
	The Canadian Mineralogist 41 (2003) 921-928
	The crystal structure of argentojarosite, AgFe3(SO4)2(OH)6
	Locality: Tintic Standard mine at Dividend, central Utah
	_database_code_amcsd 0005864
	7.3398 7.3398 16.538 90 90 120 R-3m
	atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
	AgA 0 0 1/2 .0309 .0388 .0388 .0153 .0194 0 0
	FeG 1/2 0 0 .96 .0076 .0067 .0047 .0108 .0024 -.0000 -.0001
	AlG 1/2 0 0 .04 .0076 .0067 .0047 .0108 .0024 -.0000 -.0001
	ST 0 0 .18769 .0085 .0084 .0084 .0086 .0042 0 0
	O1 .5568 .4432 .1159 .0136 .0170 .0170 .012 .0124 -.0009 .0009
	O2 0 0 .0992 .0128 .014 .014 .009 .0072 0 0
	Oh .4589 .5411 .2999 .0121 .0080 .0080 .019 .0029 .0024 -.0024
	H .531 .469 .279 .05
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	Gorceixite
	Dzikowski T J, Groat L A, Jambor J L
	The Canadian Mineralogist 44 (2006) 951-958
	The symmetry and crystal structure of gorceixite, BaAl3[PO3(O,OH)]2(OH)6, a
	member of the alunite supergroup
	Locality: Rapid Creek area, Yukon Territory, Canada
	_database_code_amcsd 0006097
	7.0538 7.0538 17.2746 90 90 120 R-3m
	atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
	BaA 0 0 .5 .8820 .0134 .0119 .0119 .0165 .0059 0 0
	AlG .5 0 0 .0147 .0101 .0104 .0238 .0052 .0005 .0010
	P5+T 0 0 .1987 .0155 .0099 .0099 .027 .0049 0 0
	O1 .5477 .4523 .1055 .0159 .013 .013 .026 .010 -.0007 .0007
	O2 0 0 .1082 .5 .020 .018 .018 .023 .0090 0 0
	OH2 0 0 .1082 .5 .020 .018 .018 .023 .0090 0 0
	Oh3 .4600 .5400 .3058 .0172 .011 .011 .026 .004 .0026 -.0026
	H3 .530 .470 .278 .13
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	Kampfite
	Basciano L C, Groat L A
	The Canadian Mineralogist 45 (2007) 935-943
	The crystal structure of kampfite
	Locality: Esquire #1 claim, Rush Creek, Fresno County, California
	_database_code_amcsd 0006152
	31.2329 5.2398 9.0966 90 106.933 90 Cc
	atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
	Ba1 .39588 .2498 .05925 .01741 .0175 .0197 .0151 -.0014 .0047 .0014
	Ba2 .61035 .2503 .27376 .01730 .0172 .0196 .0154 -.0012 .0052 -.0022
	Ba3 .00309 .2503 .33408 .0161 .0157 .0166 .0160 .0005 .0047 -.0001
	SiT1 .19850 .1885 .5271 .675 .0142 .014 .015 .011 -.0013 00001 -.0004
	AlT1 .19850 .1885 .5271 .325 .0142 .014 .015 .011 -.0013 00001 -.0004
	SiT2 .19884 .3121 .1973 .675 .0131 .0138 .0128 .0125 .0017 .0037 -.0003
	AlT2 .19884 .3121 .1973 .325 .0131 .0138 .0128 .0125 .0017 .0037 -.0003
	SiT3 .30741 .3118 .3059 .675 .0121 .0138 .0110 .0125 .0000 .0054 .0001
	AlT3 .30741 .3118 .3059 .325 .0121 .0138 .0110 .0125 .0000 .0054 .0001
	SiT4 .30768 .1888 .6361 .675 .0123 .013 .012 .013 -.0003 .006 .0008
	AlT4 .30768 .1888 .6361 .325 .0123 .013 .012 .013 -.0003 .006 .0008
	C1 .0736 .2483 .0693 .020 .019 .021 .019 -.001 .007 .000
	C2 .4327 .2461 .4289 .0190 .018 .021 .017 .000 .005 .003
	O1 .4299 .033 .3556 .020 .020 .022 .021 .007 .010 .002
	O2 .4320 .255 .5724 .023 .025 .023 .018 -.001 .001 .008
	O3 .4307 .464 .3545 .024 .019 .033 .022 .007 .009 -.002
	O4 .3272 .5988 .2758 .0175 .019 .016 .017 -.002 .004 .000
	O5 .3266 .0982 .2031 .0165 .015 .016 .019 -.002 .008 -.002
	O6 .3288 .232 .4907 .020 .017 .031 .015 .006 .008 .007
	O7 .0763 .028 .002 .024 .023 .026 .021 -.007 .003 .004
	O8 .0757 .461 -.0003 .020 .021 .017 .024 -.003 .009 -.001
	O9 .0741 .257 .2136 .023 .024 .023 .024 .001 .009 .008
	O10 .1797 .0987 .0574 .0177 .020 .014 .017 -.002 .001 .000
	O11 .1793 .5999 .1262 .0184 .022 .011 .023 .001 .009 .000
	O12 .1776 .232 .3395 .022 .020 .027 .018 -.008 .003 .001
	O13 .2532 .1957 .5784 .0178 .016 .019 .017 .000 .004 -.007
	O14 .2532 .3114 .2557 .0167 .011 .021 .018 0001 .003 .006
	Cl1 .5031 .2499 .1675 .0198 .0209 .0201 .0183 -.008 .0055 -.004
	Cl2 .5030 .255 .500 .240 .024 .049 .019 .007 .009 .012 .006
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	Beryl
	Groat L A, Rossman G R, Dyar M D, Turner D, Piccoli P M B,
	Schultz A J, Ottolini L
	The Canadian Mineralogist 48 (2010) 597-613
	Crystal chemistry of dark blue aquamarine from the True Blue showing,
	Yukon Territory, Canada
	Note: X-ray
	Locality: True Blue showing, Yukon Territory, Canada
	_database_code_amcsd 0006282
	9.2909 9.2909 9.1996 90 90 120 P6/mcc
	atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
	Be .5 0 .25 .0087 .0096 .008 .0078 .0041 0 0
	Al 1/3 2/3 .25 .678 .0058 .0055 .0055 .0065 .0027 0 0
	Mg 1/3 2/3 .25 .129 .0058 .0055 .0055 .0065 .0027 0 0
	Fe 1/3 2/3 .25 .192 .0058 .0055 .0055 .0065 .0027 0 0
	Si .38506 .11197 0 .0057 .0060 .0055 .0059 .0031 0 0
	O1 .3044 .2300 0 .0138 .0144 .0121 .0194 .0100 0 0
	O2 .49435 .14133 .14509 .0106 .0134 .0130 .0079 .0084 -.0024 -.0003
	Na 0 0 0 .425 .017 .011 .011 .028 .0055 0 0
	OW 0 0 .25 .912 .049 .060 .060 .028 .030 0 0
	H .0 .09 .19 .912 .05
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	Beryl
	Groat L A, Rossman G R, Dyar M D, Turner D, Piccoli P M B,
	Schultz A J, Ottolini L
	The Canadian Mineralogist 48 (2010) 597-613
	Crystal chemistry of dark blue aquamarine from the True Blue showing,
	Yukon Territory, Canada
	Note: neutron
	Locality: True Blue showing, Yukon Territory, Canada
	_database_code_amcsd 0006283
	9.258 9.258 9.156 90 90 120 P6/mcc
	atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
	Be .5 0 .25 .0073 .0078 .0074 .0067 .0037 0 0
	Al 1/3 2/3 .25 .678 .0056 .0056 .0056 .0056 .0028 0 0
	Mg 1/3 2/3 .25 .129 .0056 .0056 .0056 .0056 .0028 0 0
	Fe 1/3 2/3 .25 .192 .0056 .0056 .0056 .0056 .0028 0 0
	Si .3855 .1123 0 .0052 .0057 .0052 .0050 .0029 0 0
	O1 .3047 .2302 0 .0113 .0118 .0112 .0151 .0089 0 0
	O2 .49500 .14196 .14519 .0089 .0110 .0124 .0061 .0080 -.0011 -.0006
	Na 0 0 0 .432 .011 .009 .009 .015 .004 0 0
	OW 0 0 .25 .912 .0186 .021 .021 .014 .0105 0 0
	H .025 .094 .181 .912 .052
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	Malayaite
	Zhang M, Meyer H W, Groat L A, Bismayer U, Salje E K H, Adiwidjaja G
	Physics and Chemistry of Minerals 26 (1999) 546-553
	An infrared spectroscopic and single-crystal X-ray study
	of malayaite, CaSnSiO5
	Sample: T = 300 K
	_database_code_amcsd 0008233
	7.156 8.875 6.660 90 113.38 90 A2/a
	atom x y z Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
	Ca 1/4 .66268 1/2 .0184 .03403 .00510 .00686 0 -.00125 0
	Sn 1/2 1/2 0 .0042 .00365 .00495 .00348 .00000 .00126 .00000
	Si 3/4 .6819 1/2 .0050 .00534 .00498 .00394 0 .00156 0
	O1 3/4 .5869 0 .0078 .00424 .00614 .01369 0 .00539 0
	O2 .9132 .5678 .6751 .0078 .00825 .00862 .00500 .00237 .00148 .00147
	O3 .3718 .71225 .8810 .0068 .00855 .00650 .00740 .00260 .00454 .00063
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	Malayaite
	Zhang M, Meyer H W, Groat L A, Bismayer U, Salje E K H, Adiwidjaja G
	Physics and Chemistry of Minerals 26 (1999) 546-553
	An infrared spectroscopic and single-crystal X-ray study
	of malayaite, CaSnSiO5
	Sample: T = 450 K
	_database_code_amcsd 0008234
	7.160 8.897 6.672 90 113.34 90 A2/a
	atom x y z Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
	Ca 1/4 .66280 1/2 .0255 .04588 .00760 .01068 0 -.00181 0
	Sn 1/2 1/2 0 .0062 .00532 .00726 .00596 -.00028 .00202 .00005
	Si 3/4 .6816 1/2 .0070 .00674 .00801 .00585 0 .00194 0
	O1 3/4 .5866 0 .0113 .00684 .00910 .02010 0 .00749 0
	O2 .9127 .56823 .6754 .0118 .01394 .01193 .00786 .00376 .00263 .00227
	O3 .3719 .71209 .8903 .0104 .01325 .00906 .01043 .00342 .00636 .00118
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	Malayaite
	Zhang M, Meyer H W, Groat L A, Bismayer U, Salje E K H, Adiwidjaja G
	Physics and Chemistry of Minerals 26 (1999) 546-553
	An infrared spectroscopic and single-crystal X-ray study
	of malayaite, CaSnSiO5
	Sample: T = 550 K
	Note: U33 for O1 has been altered by personal communication with authors, Dec 2003
	_database_code_amcsd 0008235
	7.166 8.903 6.678 90 113.39 90 A2/a
	atom x y z Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
	Ca 1/4 .66304 1/2 .0303 .05306 .00964 .01404 0 -.00152 0
	Sn 1/2 1/2 0 .0081 .00679 .00896 .00781 -.00039 .00271 .00000
	Si 3/4 .68153 1/2 .0085 .00834 .00920 .00731 0 .00268 0
	O1 3/4 .5861 0 .0143 .00912 .01030 .02477 0 .00877 0
	O2 .9122 .5682 .6752 .0150 .01686 .01533 .00975 .00502 .00278 .00244
	O3 .3716 .71211 .8906 .0134 .01688 .01137 .01309 .00457 .00771 .00123
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	Malayaite
	Zhang M, Meyer H W, Groat L A, Bismayer U, Salje E K H, Adiwidjaja G
	Physics and Chemistry of Minerals 26 (1999) 546-553
	An infrared spectroscopic and single-crystal X-ray study
	of malayaite, CaSnSiO5
	Sample: T = 670 K
	_database_code_amcsd 0008236
	7.173 8.901 6.683 90 113.36 90 A2/a
	atom x y z Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
	Ca 1/4 .66316 1/2 .0327 .05703 .01036 .01530 0 -.00186 0
	Sn 1/2 1/2 0 .0087 .00745 .00925 .00906 -.00040 .00304 .00067
	Si 3/4 .68171 1/2 .0091 .00942 .00904 .00812 0 .00281 0
	O1 3/4 .5861 0 .0157 .00978 .01170 .02760 0 .00951 0
	O2 .9124 .5682 .6752 .0157 .01776 .01571 .01132 .00528 .00324 .00209
	O3 .3712 .71202 .8913 .0146 .01922 .01193 .01466 .00522 .00888 .00155
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	Malayaite
	Zhang M, Meyer H W, Groat L A, Bismayer U, Salje E K H, Adiwidjaja G
	Physics and Chemistry of Minerals 26 (1999) 546-553
	An infrared spectroscopic and single-crystal X-ray study
	of malayaite, CaSnSiO5
	Sample: T = 730 K
	Note: x-coordinate of O1 altered from the value reported
	_database_code_amcsd 0008237
	7.167 8.912 6.688 90 113.36 90 A2/a
	atom x y z Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
	Ca 1/4 .6631 1/2 .0347 .06006 .01158 .01647 0 -.00181 0
	Sn 1/2 1/2 0 .0095 .00833 .01017 .00995 -.00048 .00355 .00011
	Si 3/4 .6816 1/2 .0099 .01066 .00986 .00875 0 .00331 0
	O1 3/4 .5864 0 .0169 .01140 .01267 .02968 0 .01129 0
	O2 .9121 .5683 .6752 .0177 .02003 .01796 .01284 .00596 .00422 .00254
	O3 .3722 .7122 .8915 .0158 .01954 .01373 .01686 .00544 .01018 .00187
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	Diopside
	Mills S J, Groat L A
	Australian Journal of Mineralogy 14 (2008) 43-45
	The crystal structure of yellow aegirine-augite from Mount Anakie, Victoria
	Locality: Mount Anakie, Victoria, Australia
	_database_code_amcsd 0017815
	9.663 8.813 5.2184 90 106.40 90 C2/c
	atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
	CaM2 0 .30145 .25 .58 .0105 .0130 .0073 .0077 0 -.0024 0
	NaM2 0 .30145 .25 .42 .0105 .0130 .0073 .0077 0 -.0024 0
	MgM1 0 .90291 .25 .50 .0073 .0066 .0076 .0066 0 .0003 0
	Fe2+M1 0 .90291 .25 .08 .0073 .0066 .0076 .0066 0 .0003 0
	Fe3+M1 0 .90291 .25 .42 .0073 .0066 .0076 .0066 0 .0003 0
	Si .28799 .09194 .23092 .0057 .0057 .0055 .0053 -.00059 .0006 -.00021
	O1 .1145 .08341 .1401 .0092 .0086 .0107 .0078 -.0001 .0015 -.0001
	O2 .3599 .2528 .3112 .0108 .0138 .0075 .0105 -.0035 .0025 -.0010
	O3 .35117 .0145 .0009 .0095 .0082 .0114 .0079 -.0008 .0004 -.0032
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	Cumengeite
	Hawthorne F C, Groat L A
	Mineralogical Magazine 50 (1986) 157-162
	The crystal structure and chemical composition of cumengeite
	Locality: Boleo, Baja California, Mexico
	_database_code_amcsd 0014482
	15.065 15.065 24.436 90 90 90 I4/mmm
	atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
	Pb1 0 0 0 .040 .037 .037 .046 0 0 0
	Pb2 0 0 .3199 .046 .044 .044 .051 0 0 0
	Pb3 .27634 0 .23459 .039 .039 .037 .039 0 .000 0
	Pb4 .19780 .19780 .36453 .038 .038 .038 .038 -.003 -.003 -.002
	Pb5 .5 0 .4104 .5 .039 .039 .036 .040 0 0 0
	Cu1 .2599 .0962 .0910 .034 .037 .031 .035 .002 .005 .000
	Cu2 .2610 .2610 0 .037 .040 .040 .030 0 0 .005
	Cl1 .1318 .1318 0 .051 .056 .056 .040 0 0 -.020
	Cl2 .3815 .1269 .1786 .045 .043 .051 .042 .006 -.005 -.005
	Cl3 0 0 .1187 .047 .041 .041 .058 0 0 0
	Cl4 .1696 0 .3765 .061 .060 .036 .086 0 -.020 0
	Cl5 .1274 .1274 .2461 .049 .053 .053 .042 .007 .007 .014
	Cl6 .3701 0 .5 .072 .042 .034 .139 0 0 0
	OH1 .3007 .1762 .4412 .032 .037 .037 .022 -.004 .011 .007
	OH2 .1850 .1850 .1275 .038 .044 .044 .027 .003 .003 .004
	OH3 .2120 0 .1357 .039 .048 .025 .043 0 -.012 0
	OH4 .3272 0 .0571 .037 .037 .035 .038 0 .003 0
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	Papagoite
	Groat L A, Hawthorne F C
	Mineralogy and Petrology 37 (1987) 89-96
	Refinement of the structure of papagoite, CaCuAlSi2O6(OH)3
	Locality: Ajo, Pima County, Arizona, USA
	Note: U(1,1)(O3) changed from .0068 to match reported Uiso
	_database_code_amcsd 0014616
	12.926 11.496 4.696 90 100.81 90 C2/m
	atom x y z Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
	Ca 0 .1553 .5 .0110 .0049 .0097 .0177 0 .0006 0
	Cu .26873 .5 .4461 .0077 .0088 .0049 .0081 0 -.0018 0
	Al .25 .25 .5 .0051 .0047 .0059 .0053 .0007 .0022 -.0003
	Si .38740 .13238 .0678 .0049 .0040 .0054 .0056 -.0003 .0011 -.0009
	O1 .2005 .3697 .2259 .0086 .0101 .0066 .0079 -.0002 -.0018 .0000
	O2 .1631 .1268 .3073 .0074 .0087 .0065 .0069 -.0001 .0002 .0007
	O3 .4234 .5 .2317 .0080 .0086 .0072 .0077 0 -.0015 0
	O4 0 .3198 0 .0110 .0073 .0106 .0162 0 .0045 0
	O5 .3615 .2209 .3058 .0089 .0076 .0106 .0095 -.0001 .0043 -.0033
	O6 .4013 0 .1931 .0110 .0135 .0074 .0109 0 -.0030 0
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	Kieserite
	Hawthorne F C, Groat L A, Raudsepp M, Ercit T S
	Neues Jahrbuch fur Mineralogie, Abhandlungen 157 (1987) 121-132
	Kieserite, Mg(SO4)(H2O), a titanite-group mineral
	Locality: Wathlingen, Hanover, Germany
	_database_code_amcsd 0014714
	6.891 7.624 7.645 90 117.70 90 C2/c
	atom x y z Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
	Mg 0 .5 0 .0095 .0081 .0098 .0101 -.0005 .0038 .0004
	S 0 .15490 .25 .0079 .0059 .0077 .0092 0 .0029 0
	O1 .1761 .0447 .3943 .0146 .0093 .0156 .0171 .0037 .0046 .0065
	O2 .0916 .2676 .1491 .0128 .0121 .0125 .0167 .0012 .0092 .0043
	Ow3 0 .6353 .25 .0120 .010 .0136 .0119 0 .0047 0
	H .120 .693 .296 .0100
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