Clintonite-1M
	Joswig W, Amthauer G, Takeuchi Y
	American Mineralogist 71 (1986) 1194-1197
	Neutron-diffraction and Mossbauer spectroscopic study of clintonite
	(xanthophyllite)
	5.2037 9.0126 9.8145 90 100.26 90 C2/m
	atom x y z occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
	Ca .5 .5 0 .0100 .0077 .0070 0 .0023 0
	Mg1 0 .5 .5 .73 .0034 .0037 .0072 0 .0012 0
	Al1 0 .5 .5 .22 .0034 .0037 .0072 0 .0012 0
	Fe1 0 .5 .5 .05 .0034 .0037 .0072 0 .0012 0
	Mg2 .5 .32982 .5 .77 .0048 .0047 .0073 0 .0014 0
	Al2 .5 .32982 .5 .23 .0048 .0047 .0073 0 .0014 0
	Ti2 .5 .32982 .5 .003 .0048 .0047 .0073 0 .0014 0
	Si3 .57049 .16705 .20976 .300 .0061 .0047 .0061 -.0004 .0012 .0001
	Al3 .57049 .16705 .20976 .673 .0061 .0047 .0061 -.0004 .0012 .0001
	Fe3 .57049 .16705 .20976 .027 .0061 .0047 .0061 -.0004 .0012 .0001
	O1 .42771 0 .15161 .0122 .0107 .0105 0 .0005 0
	O2 .86158 .18853 .15029 .0113 .0117 .0109 -.0012 .0031 -.0010
	O3 .63088 .16856 .38782 .0108 .0093 .0085 -.0001 .0016 .0005
	O4 .62827 .5 .39774 .0104 .0135 .0068 0 .0013 0
	H .5966 .5 .3001 .0516 .0607 .0099 0 .0025 0
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	Annite
	Redhammer G J, Beran A, Schneider J, Amthauer G, Lottermoser W
	American Mineralogist 85 (2000) 449-465
	Spectroscopic and structural properties of synthetic micas on the
	annite-siderophyllite binary: Synthesis, crystal structure refinement,
	Mossbauer, and infrared spectroscopy
	Sample: A44
	5.3899 9.3367 10.3086 90 100.16 90 C2/m
	atom x y z occ Biso
	SiT .5746 .1664 .2254 .75 1.07
	AlT .5746 .1664 .2254 .25 1.07
	Fe1 0 .5 .5 .9
	Fe2 0 .8333 .5 1.60
	K 0 0 0 .956 3.8
	O1 .8138 .2410 .1777 3.2
	O2 .5457 0 .1676 2.4
	O3 .6373 .1675 .3939 1.5
	O4 .1367 0 .3860 1.9
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	Annite
	Redhammer G J, Beran A, Schneider J, Amthauer G, Lottermoser W
	American Mineralogist 85 (2000) 449-465
	Spectroscopic and structural properties of synthetic micas on the
	annite-siderophyllite binary: Synthesis, crystal structure refinement,
	Mossbauer, and infrared spectroscopy
	Sample: sd12no.10
	5.3944 9.3454 10.3284 90 100.22 90 C2/m
	atom x y z occ Biso
	SiT .5714 .1668 .2258 .718 .6
	AlT .5714 .1668 .2258 .282 .6
	Al1 0 .5 .5 .952 .7
	Fe1 0 .5 .5 .048 .7
	Al2 0 .8333 .5 .036 .97
	Fe2 0 .8333 .5 .958 .97
	K 0 0 0 .99 4.0
	O1 .8085 .2466 .1744 2.5
	O2 .5417 0 .1722 .9
	O3 .6365 .1665 .3940 .9
	O4 .1323 0 .3877 1.4
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	Annite
	Redhammer G J, Beran A, Schneider J, Amthauer G, Lottermoser W
	American Mineralogist 85 (2000) 449-465
	Spectroscopic and structural properties of synthetic micas on the
	annite-siderophyllite binary: Synthesis, crystal structure refinement,
	Mossbauer, and infrared spectroscopy
	Sample: sd37no.10
	5.3812 9.3234 10.2934 90 100.22 90 C2/m
	atom x y z occ Biso
	SiT .5724 .1667 .2260 .665 .77
	AlT .5724 .1667 .2260 .335 .77
	Al1 0 .5 .5 .100 .7
	Fe1 0 .5 .5 .900 .7
	Al2 0 .8323 .5 .114 .97
	Fe2 0 .8323 .5 .890 .97
	K 0 0 0 .964 2.8
	O1 .8201 .2308 .1758 2.3
	O2 .5277 0 .1700 1.2
	O3 .6368 .1678 .3933 1.2
	O4 .1329 0 .3909 1.1
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	Annite
	Redhammer G J, Beran A, Schneider J, Amthauer G, Lottermoser W
	American Mineralogist 85 (2000) 449-465
	Spectroscopic and structural properties of synthetic micas on the
	annite-siderophyllite binary: Synthesis, crystal structure refinement,
	Mossbauer, and infrared spectroscopy
	Sample: sd50no.10
	5.3732 9.3097 10.2807 90 100.24 90 C2/m
	atom x y z occ Biso
	SiT .5720 .1670 .2261 .648 .69
	AlT .5720 .1670 .2261 .352 .69
	Al1 0 .5 .5 .136 .5
	Fe1 0 .5 .5 .864 .5
	Al2 0 .8318 .5 .184 1.08
	Fe2 0 .8318 .5 .852 1.08
	K 0 0 0 .936 2.1
	O1 .8251 .2255 .1759 1.8
	O2 .5216 0 .1711 1.6
	O3 .6370 .1690 .3943 1.3
	O4 .1332 0 .3924 1.6
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	Annite
	Redhammer G J, Beran A, Schneider J, Amthauer G, Lottermoser W
	American Mineralogist 85 (2000) 449-465
	Spectroscopic and structural properties of synthetic micas on the
	annite-siderophyllite binary: Synthesis, crystal structure refinement,
	Mossbauer, and infrared spectroscopy
	Sample: sd62no.10
	5.3635 9.2929 10.2837 90 100.28 90 C2/m
	atom x y z occ Biso
	SiT .5748 .1674 .2269 .608 .99
	AlT .5748 .1674 .2269 .392 .99
	Al1 0 .5 .5 .122 .9
	Fe1 0 .5 .5 .878 .9
	Al2 0 .8327 .5 .231 1.1
	Fe2 0 .8327 .5 .775 1.1
	K 0 0 0 .940 2.4
	O1 .8290 .2237 .1770 2.0
	O2 .5117 0 .1734 1.9
	O3 .6391 .1689 .3950 2.0
	O4 .1310 0 .3926 1.6
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	Annite
	Redhammer G J, Beran A, Schneider J, Amthauer G, Lottermoser W
	American Mineralogist 85 (2000) 449-465
	Spectroscopic and structural properties of synthetic micas on the
	annite-siderophyllite binary: Synthesis, crystal structure refinement,
	Mossbauer, and infrared spectroscopy
	Sample: sd75no.10
	5.3607 9.2874 10.2664 90 100.30 90 C2/m
	atom x y z occ Biso
	SiT .5740 .1665 .2266 .58 .68
	AlT .5740 .1665 .2266 .42 .68
	Al1 0 .5 .5 .864 .8
	Fe1 0 .5 .5 .136 .8
	Al2 0 .8319 .5 .306 .95
	Fe2 0 .8319 .5 .744 .95
	K 0 0 0 .928 1.9
	O1 .8333 .2205 .1768 2.1
	O2 .5069 0 .1740 1.8
	O3 .6384 .1697 .3945 1.9
	O4 .1309 0 .3928 1.4
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	Annite
	Redhammer G J, Beran A, Schneider J, Amthauer G, Lottermoser W
	American Mineralogist 85 (2000) 449-465
	Spectroscopic and structural properties of synthetic micas on the
	annite-siderophyllite binary: Synthesis, crystal structure refinement,
	Mossbauer, and infrared spectroscopy
	Sample: sd87no.10
	5.3582 9.2819 10.2688 90 100.39 90 C2/m
	atom x y z occ Biso
	SiT .5741 .1673 .2271 .57 .73
	AlT .5741 .1673 .2271 .43 .73
	Al1 0 .5 .5 .132 .7
	Fe1 0 .5 .5 .868 .7
	Al2 0 .8327 .5 .334 1.0
	Fe2 0 .8327 .5 .722 1.0
	K 0 0 0 .920 2.0
	O1 .8343 .2190 .1766 2.0
	O2 .5020 0 .1748 2.2
	O3 .6385 .1700 .3958 1.9
	O4 .1289 0 .3928 1.4
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	Annite
	Redhammer G J, Beran A, Schneider J, Amthauer G, Lottermoser W
	American Mineralogist 85 (2000) 449-465
	Spectroscopic and structural properties of synthetic micas on the
	annite-siderophyllite binary: Synthesis, crystal structure refinement,
	Mossbauer, and infrared spectroscopy
	Sample: G-117
	5.377 9.308 10.283 90 100.22 90 C2/m
	atom x y z occ Biso
	SiT .5754 .16681 .22579 .638 .99
	AlT .5754 .16681 .22579 .112 .99
	Al1 0 .5 .5 .87
	Fe1 0 .5 .5 .87
	Al2 0 .83196 .5 .89
	Fe2 0 .83196 .5 .89
	K 0 0 0 .99 2.85
	Na 0 0 0 .01 2.85
	O1 .8260 .2298 .1695 2.01
	O2 .5158 0 .1706 1.93
	O3 .6319 .1679 .3918 1.44
	O4 .1271 0 .3963 1.61
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	Suredaite
	Paar W H, Miletich R, Topa D, Criddle A J, De Brodtkorb M K, Amthauer G, Tippelt G
	American Mineralogist 85 (2000) 1066-1075
	Suredaite, PbSnS3, a new mineral species, from the Pirquitas Ag-Sn deposit,
	NW-Argentina: Mineralogy and crystal structure
	8.8221 3.7728 14.0076 90 90 90 Pnma
	atom x y z occ B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3)
	PbA .5030 .75 .1705 .92 .0109 .0269 .0034 0 -.0001 0
	SnA .5030 .75 .1705 .08 .0109 .0269 .0034 0 -.0001 0
	SnB .1655 .25 .0521 .99 .0037 .0223 .0014 0 .0002 0
	FeB .1655 .25 .0521 .01 .0037 .0223 .0014 0 .0002 0
	S1 -.0114 .75 .1062 .0063 .017 .0015 0 -.0014 0
	S2 .3394 .75 -.0066 .0012 .031 .0013 0 -.0006 0
	S3 .2855 .25 .2132 .0075 .015 .0016 0 -.0020 0
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	Brownmillerite
	Redhammer G J, Tippelt G, Roth G, Amthauer G
	American Mineralogist 89 (2004) 405-420
	Structural variations in the brownmillerite series Ca2(Fe2-xAlx)O5:
	Single-crystal X-ray diffraction at 25 deg C and high temperature
	X-ray powder diffraction (25 C <= T <= 1000 C)
	Sample: bx000_1
	5.4268 14.7631 5.5969 90 90 90 Pnma
	atom x y z Uiso
	Ca .4808 .10798 .0227 .0073
	FeM 0 0 0 .0049
	FeT .9461 1/4 .93403 .0046
	O1 .2628 .9843 .2370 .0070
	O2 .0240 .1406 .0735 .0087
	O3 .5991 1/4 .8741 .0074
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	Brownmillerite
	Redhammer G J, Tippelt G, Roth G, Amthauer G
	American Mineralogist 89 (2004) 405-420
	Structural variations in the brownmillerite series Ca2(Fe2-xAlx)O5:
	Single-crystal X-ray diffraction at 25 deg C and high temperature
	X-ray powder diffraction (25 C <= T <= 1000 C)
	Sample: bht005_2
	5.4217 14.7432 5.5960 90 90 90 Pnma
	atom x y z occ Uiso
	Ca .48141 .10802 .02331 .0065
	FeM 0 0 0 .966 .0033
	AlM 0 0 0 .034 .0033
	FeT .94628 1/4 .93351 .920 .0026
	AlT .94628 1/4 .93351 .080 .0026
	O1 .2622 .98432 .2375 .0062
	O2 .0236 .14090 .0723 .0082
	O3 .5992 1/4 .8736 .0063
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	Brownmillerite
	Redhammer G J, Tippelt G, Roth G, Amthauer G
	American Mineralogist 89 (2004) 405-420
	Structural variations in the brownmillerite series Ca2(Fe2-xAlx)O5:
	Single-crystal X-ray diffraction at 25 deg C and high temperature
	X-ray powder diffraction (25 C <= T <= 1000 C)
	Sample: bht015_1
	5.4140 14.7163 5.5947 90 90 90 Pnma
	atom x y z occ Uiso
	Ca .48243 .10813 .02388 .0068
	FeM 0 0 0 .952 .0036
	AlM 0 0 0 .048 .0036
	FeT .94682 1/4 .93280 .844 .0032
	AlT .94682 1/4 .93280 .156 .0032
	O1 .2610 .98458 .2386 .0063
	O2 .0232 .1416 .0719 .0087
	O3 .6007 1/4 .8720 .0070
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	Brownmillerite
	Redhammer G J, Tippelt G, Roth G, Amthauer G
	American Mineralogist 89 (2004) 405-420
	Structural variations in the brownmillerite series Ca2(Fe2-xAlx)O5:
	Single-crystal X-ray diffraction at 25 deg C and high temperature
	X-ray powder diffraction (25 C <= T <= 1000 C)
	Sample: bht025_2
	5.4071 14.6949 5.5941 90 90 90 Pnma
	atom x y z occ Uiso
	Ca .4832 .10819 .02402 .0074
	FeM 0 0 0 .964 .0050
	AlM 0 0 0 .036 .0050
	FeT .9472 1/4 .9325 .760 .0031
	AlT .9472 1/4 .9325 .240 .0031
	O1 .2604 .9847 .2394 .0062
	O2 .0223 .1415 .0719 .0092
	O3 .6026 1/4 .8711 .0072
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	Brownmillerite
	Redhammer G J, Tippelt G, Roth G, Amthauer G
	American Mineralogist 89 (2004) 405-420
	Structural variations in the brownmillerite series Ca2(Fe2-xAlx)O5:
	Single-crystal X-ray diffraction at 25 deg C and high temperature
	X-ray powder diffraction (25 C <= T <= 1000 C)
	Sample: bht030_3
	5.4027 14.6779 5.5923 90 90 90 Pnma
	atom x y z occ Uiso
	Ca .48378 .10821 .02456 .0089
	FeM 0 0 0 .932 .0060
	AlM 0 0 0 .068 .0060
	FeT .94757 1/4 .93200 .703 .0046
	AlT .94757 1/4 .93200 .297 .0046
	O1 .2596 .9849 .2404 .0084
	O2 .0227 .1419 .0719 .0109
	O3 .6034 1/4 .8698 .0099
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	Brownmillerite
	Redhammer G J, Tippelt G, Roth G, Amthauer G
	American Mineralogist 89 (2004) 405-420
	Structural variations in the brownmillerite series Ca2(Fe2-xAlx)O5:
	Single-crystal X-ray diffraction at 25 deg C and high temperature
	X-ray powder diffraction (25 C <= T <= 1000 C)
	Sample: bht035_1
	5.3986 14.6631 5.5910 90 90 90 Pnma
	atom x y z occ Uiso
	Ca .48454 .10834 .02498 .0079
	FeM 0 0 0 .906 .0048
	AlM 0 0 0 .094 .0048
	FeT .94803 1/4 .93142 .686 .0041
	AlT .94803 1/4 .93142 .314 .0041
	O1 .2589 .98498 .2412 .0077
	O2 .0220 .14226 .0713 .0101
	O3 .6045 1/4 .8687 .0088
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	Brownmillerite
	Redhammer G J, Tippelt G, Roth G, Amthauer G
	American Mineralogist 89 (2004) 405-420
	Structural variations in the brownmillerite series Ca2(Fe2-xAlx)O5:
	Single-crystal X-ray diffraction at 25 deg C and high temperature
	X-ray powder diffraction (25 C <= T <= 1000 C)
	Sample: bht040_2
	5.3936 14.6476 5.5899 90 90 90 Pnma
	atom x y z occ Uiso
	Ca .48477 .10835 .02493 .0077
	FeM 0 0 0 .920 .0048
	AlM 0 0 0 .080 .0048
	FeT .94805 1/4 .93132 .639 .0038
	AlT .94805 1/4 .93132 .361 .0038
	O1 .2589 .98509 .2411 .0078
	O2 .0215 .1422 .0713 .0101
	O3 .6052 1/4 .8686 .0087
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	Brownmillerite
	Redhammer G J, Tippelt G, Roth G, Amthauer G
	American Mineralogist 89 (2004) 405-420
	Structural variations in the brownmillerite series Ca2(Fe2-xAlx)O5:
	Single-crystal X-ray diffraction at 25 deg C and high temperature
	X-ray powder diffraction (25 C <= T <= 1000 C)
	Sample: bf80i_2
	5.3876 14.6302 5.5877 90 90 90 Pnma
	atom x y z occ Uiso
	Ca .48559 .10864 .02569 .0081
	FeM 0 0 0 .880 .0048
	AlM 0 0 0 .120 .0048
	FeT .9490 1/4 .9308 .660 .0049
	AlT .9490 1/4 .9308 .340 .0049
	O1 .2579 .9852 .2423 .0080
	O2 .0206 .1427 .0707 .0101
	O3 .6056 1/4 .8683 .0094
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	Brownmillerite
	Redhammer G J, Tippelt G, Roth G, Amthauer G
	American Mineralogist 89 (2004) 405-420
	Structural variations in the brownmillerite series Ca2(Fe2-xAlx)O5:
	Single-crystal X-ray diffraction at 25 deg C and high temperature
	X-ray powder diffraction (25 C <= T <= 1000 C)
	Sample: bht55_1
	5.3808 14.6131 5.5911 90 90 90 I2mb
	atom x y z occ Uiso
	Ca .49099 .10817 .02643 .0064
	FeM .00101 0 0 .862 .0032
	AlM .00101 0 0 .138 .0032
	FeT .9526 1/4 .9299 .586 .0027
	AlT .9526 1/4 .9299 .414 .0027
	O1 .2500 .9858 .2532 .0061
	O2 .0247 .1427 .0699 .0089
	O3 .6097 1/4 .8685 .0074
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	Brownmillerite
	Redhammer G J, Tippelt G, Roth G, Amthauer G
	American Mineralogist 89 (2004) 405-420
	Structural variations in the brownmillerite series Ca2(Fe2-xAlx)O5:
	Single-crystal X-ray diffraction at 25 deg C and high temperature
	X-ray powder diffraction (25 C <= T <= 1000 C)
	Sample: bht50_2
	5.3832 14.6214 5.5916 90 90 90 I2mb
	atom x y z occ Uiso
	Ca .4912 .10820 .02655 .0063
	FeM .0011 0 0 .849 .0030
	AlM .0011 0 0 .151 .0030
	FeT .9523 1/4 .9300 .561 .0023
	AlT .9523 1/4 .9300 .439 .0023
	O1 .2494 .98593 .2531 .0060
	O2 .0238 .1426 .0697 .0085
	O3 .6102 1/4 .8677 .0072
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	Brownmillerite
	Redhammer G J, Tippelt G, Roth G, Amthauer G
	American Mineralogist 89 (2004) 405-420
	Structural variations in the brownmillerite series Ca2(Fe2-xAlx)O5:
	Single-crystal X-ray diffraction at 25 deg C and high temperature
	X-ray powder diffraction (25 C <= T <= 1000 C)
	Sample: bht070_1
	5.3714 14.5805 5.5847 90 90 90 I2mb
	atom x y z occ Uiso
	Ca .4911 .1083 .0265 .0066
	FeM .0006 0 0 .851 .0032
	AlM .0006 0 0 .149 .0032
	FeT .9528 1/4 .9296 .486 .0016
	AlT .9528 1/4 .9296 .514 .0016
	O1 .2501 .9860 .2530 .0064
	O2 .0240 .1429 .0697 .0097
	O3 .6106 1/4 .8652 .0084
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	Brownmillerite
	Redhammer G J, Tippelt G, Roth G, Amthauer G
	American Mineralogist 89 (2004) 405-420
	Structural variations in the brownmillerite series Ca2(Fe2-xAlx)O5:
	Single-crystal X-ray diffraction at 25 deg C and high temperature
	X-ray powder diffraction (25 C <= T <= 1000 C)
	Sample: bht120_6
	5.3569 14.5407 5.5735 90 90 90 I2mb
	atom x y z occ Uiso
	Ca .49115 .10854 .02705 .0076
	FeM .0006 0 0 .791 .0047
	AlM .0006 0 0 .209 .0047
	FeT .9528 1/4 .92900 .420 .0043
	AlT .9528 1/4 .92900 .580 .0043
	O1 .2494 .98611 .2530 .0074
	O2 .0228 .14334 .0691 .0101
	O3 .6135 1/4 .8640 .0083
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	Brownmillerite
	Redhammer G J, Tippelt G, Roth G, Amthauer G
	American Mineralogist 89 (2004) 405-420
	Structural variations in the brownmillerite series Ca2(Fe2-xAlx)O5:
	Single-crystal X-ray diffraction at 25 deg C and high temperature
	X-ray powder diffraction (25 C <= T <= 1000 C)
	Sample: bht095_2
	5.3510 14.5256 5.5685 90 90 90 I2mb
	atom x y z occ Uiso
	Ca .4913 .10859 .02718 .0062
	FeM .0005 0 0 .783 .0037
	AlM .0005 0 0 .217 .0037
	FeT .9527 1/4 .9283 .351 .0027
	AlT .9527 1/4 .9283 .649 .0027
	O1 .2494 .9864 .2529 .0062
	O2 .0216 .1433 .0686 .0088
	O3 .6146 1/4 .8633 .0070
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	Brownmillerite
	Redhammer G J, Tippelt G, Roth G, Amthauer G
	American Mineralogist 89 (2004) 405-420
	Structural variations in the brownmillerite series Ca2(Fe2-xAlx)O5:
	Single-crystal X-ray diffraction at 25 deg C and high temperature
	X-ray powder diffraction (25 C <= T <= 1000 C)
	Sample: bht100_2
	5.3469 14.5149 5.5640 90 90 90 I2mb
	atom x y z occ Uiso
	Ca .49141 .10855 .02702 .0069
	FeM .0006 0 0 .758 .0044
	AlM .0006 0 0 .242 .0044
	FeT .9524 1/4 .9283 .333 .0036
	AlT .9524 1/4 .9283 .667 .0036
	O1 .2484 .9865 .2528 .0068
	O2 .0215 .1435 .0686 .0093
	O3 .6151 1/4 .8620 .0077
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	Brownmillerite
	Redhammer G J, Tippelt G, Roth G, Amthauer G
	American Mineralogist 89 (2004) 405-420
	Structural variations in the brownmillerite series Ca2(Fe2-xAlx)O5:
	Single-crystal X-ray diffraction at 25 deg C and high temperature
	X-ray powder diffraction (25 C <= T <= 1000 C)
	Sample: bht110n1
	5.3369 14.4945 5.5548 90 90 90 I2mb
	atom x y z occ Uiso
	Ca .4914 .10852 .02709 .0064
	FeM .0004 0 0 .733 .0036
	AlM .0004 0 0 .267 .0036
	FeT .9526 1/4 .9278 .281 .0025
	AlT .9526 1/4 .9278 .719 .0025
	O1 .2486 .9864 .2519 .0061
	O2 .0203 .1440 .0674 .0095
	O3 .6172 1/4 .8608 .0063
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	Brownmillerite
	Redhammer G J, Tippelt G, Roth G, Amthauer G
	American Mineralogist 89 (2004) 405-420
	Structural variations in the brownmillerite series Ca2(Fe2-xAlx)O5:
	Single-crystal X-ray diffraction at 25 deg C and high temperature
	X-ray powder diffraction (25 C <= T <= 1000 C)
	Sample: bht120n2
	5.3269 14.4687 5.5433 90 90 90 I2mb
	atom x y z occ Uiso
	Ca .4914 .10871 .0271 .0073
	FeM .0004 0 0 .684 .0044
	AlM .0004 0 0 .316 .0044
	FeT .9526 1/4 .9275 .238 .0030
	AlT .9526 1/4 .9275 .762 .0030
	O1 .2481 .9868 .2535 .0072
	O2 .0200 .1437 .0666 .0101
	O3 .6168 1/4 .8610 .0082
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	Brownmillerite
	Redhammer G J, Tippelt G, Roth G, Amthauer G
	American Mineralogist 89 (2004) 405-420
	Structural variations in the brownmillerite series Ca2(Fe2-xAlx)O5:
	Single-crystal X-ray diffraction at 25 deg C and high temperature
	X-ray powder diffraction (25 C <= T <= 1000 C)
	Sample: bht130_2
	5.3093 14.4534 5.5230 90 90 90 I2mb
	atom x y z occ Uiso
	Ca .4917 .10850 .02695 .0074
	FeM -.0003 0 0 .594 .0049
	AlM -.0003 0 0 .406 .0049
	FeT .9527 1/4 .9270 .147 .0031
	AlT .9527 1/4 .9270 .853 .0031
	O1 .2485 .9871 .2536 .0073
	O2 .0196 .1438 .0662 .0110
	O3 .6184 1/4 .8586 .0070
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	Brownmillerite
	Redhammer G J, Tippelt G, Roth G, Amthauer G
	American Mineralogist 89 (2004) 405-420
	Structural variations in the brownmillerite series Ca2(Fe2-xAlx)O5:
	Single-crystal X-ray diffraction at 25 deg C and high temperature
	X-ray powder diffraction (25 C <= T <= 1000 C)
	Sample: bht140_2
	5.2991 14.4434 5.5099 90 90 90 I2mb
	atom x y z occ Uiso
	Ca .4919 .10859 .0266 .0091
	FeM -.0004 0 0 .541 .0071
	AlM -.0004 0 0 .459 .0071
	FeT .9527 1/4 .9264 .113 .0054
	AlT .9527 1/4 .9264 .887 .0054
	O1 .2481 .9875 .2522 .0090
	O2 .0185 .1438 .0648 .0118
	O3 .6183 1/4 .8593 .0093
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	Hedenbergite
	Redhammer G J, Amthauer G, Roth G, Tippelt G, Lottermoser W
	American Mineralogist 91 (2006) 1271-1292
	Single crystal X-ray diffraction and temperature dependent 57Fe Mossbauer
	spectroscopy on the hedenbergite - aegirine (Ca,Na)(Fe2+,Fe3+)Si2O6 solid solution
	Locality: synthetic
	Sample: Hd21, T = 298 K
	9.8450 9.0293 5.2450 90 104.775 90 C2/c
	atom x y z Uiso
	Ca2 0 .3003 .25 .0072
	Fe1 0 .9075 .25 .0046
	Si .2878 .0924 .2325 .0036
	O1 .1196 .0901 .1523 .0055
	O2 .3628 .2464 .3232 .0075
	O3 .3501 .0197 .9926 .0061
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	Hedenbergite
	Redhammer G J, Amthauer G, Roth G, Tippelt G, Lottermoser W
	American Mineralogist 91 (2006) 1271-1292
	Single crystal X-ray diffraction and temperature dependent 57Fe Mossbauer
	spectroscopy on the hedenbergite - aegirine (Ca,Na)(Fe2+,Fe3+)Si2O6 solid solution
	Locality: synthetic
	Sample: Hd21, T = 200 K
	9.8395 9.0177 5.2425 90 104.724 90 C2/c
	atom x y z Uiso
	Ca2 0 .3008 .25 .0054
	Fe1 0 .9079 .25 .0035
	Si .2878 .0927 .2322 .0028
	O1 .1194 .0907 .1528 .0051
	O2 .3629 .2465 .3237 .0062
	O3 .3503 .0202 -.0078 .0051
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	Hedenbergite
	Redhammer G J, Amthauer G, Roth G, Tippelt G, Lottermoser W
	American Mineralogist 91 (2006) 1271-1292
	Single crystal X-ray diffraction and temperature dependent 57Fe Mossbauer
	spectroscopy on the hedenbergite - aegirine (Ca,Na)(Fe2+,Fe3+)Si2O6 solid solution
	Locality: synthetic
	Sample: Hd21, T = 100K
	9.8357 9.0078 5.2408 90 104.664 90 C2/c
	atom x y z Uiso
	Ca2 0 .3012 .25 .0036
	Fe1 0 .9082 .25 .0025
	Si .2879 .0928 .2321 .0022
	O1 .1195 .0909 .1523 .0038
	O2 .3631 .2467 .3241 .0047
	O3 .3504 .0206 .9912 .0037
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	Hedenbergite
	Redhammer G J, Amthauer G, Roth G, Tippelt G, Lottermoser W
	American Mineralogist 91 (2006) 1271-1292
	Single crystal X-ray diffraction and temperature dependent 57Fe Mossbauer
	spectroscopy on the hedenbergite - aegirine (Ca,Na)(Fe2+,Fe3+)Si2O6 solid solution
	Locality: synthetic
	Sample: Ae051, T = 298 K
	9.8354 9.0108 5.2560 90 105.088 90 C2/c
	atom x y z occ Uiso
	Ca2 0 .3003 .25 .949 .0100
	Na2 0 .3003 .25 .051 .0100
	Fe2+1 0 .9069 .25 .949 .0067
	Fe3+1 0 .9069 .25 .051 .0067
	Si .2879 .0923 .2326 .0044
	O1 .1189 .0893 .1502 .0077
	O2 .3624 .2473 .3226 .0098
	O3 .3502 .0190 .9946 .0082
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	Hedenbergite
	Redhammer G J, Amthauer G, Roth G, Tippelt G, Lottermoser W
	American Mineralogist 91 (2006) 1271-1292
	Single crystal X-ray diffraction and temperature dependent 57Fe Mossbauer
	spectroscopy on the hedenbergite - aegirine (Ca,Na)(Fe2+,Fe3+)Si2O6 solid solution
	Locality: synthetic
	Sample: Hd102m, T = 298 K
	9.8248 8.9973 5.2549 90 105.013 90 C2/c
	atom x y z occ Uiso
	Ca2 0 .3006 .25 .904 .0086
	Na2 0 .3006 .25 .096 .0086
	Fe2+1 0 .9064 .25 .904 .0054
	Fe3+1 0 .9064 .25 .096 .0054
	Si .2878 .0922 .2328 .0040
	O1 .1189 .0888 .1503 .0076
	O2 .3619 .2476 .3214 .0088
	O3 .3505 .0183 .9954 .0075
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	Hedenbergite
	Redhammer G J, Amthauer G, Roth G, Tippelt G, Lottermoser W
	American Mineralogist 91 (2006) 1271-1292
	Single crystal X-ray diffraction and temperature dependent 57Fe Mossbauer
	spectroscopy on the hedenbergite - aegirine (Ca,Na)(Fe2+,Fe3+)Si2O6 solid solution
	Locality: synthetic
	Sample: Ae151, T = 298 K
	9.8067 8.9852 5.2886 90 105.356 90 C2/c
	atom x y z occ Uiso
	Ca2 0 .3016 .25 .850 .0101
	Na2 0 .3016 .25 .150 .0101
	Fe2+1 0 .9055 .25 .850 .0067
	Fe3+1 0 .9055 .25 .150 .0067
	Si .2880 .0923 .2323 .0039
	O1 .1179 .0873 .1477 .0089
	O2 .3614 .2493 .3201 .0107
	O3 .3506 .0172 .9963 .0093
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	Hedenbergite
	Redhammer G J, Amthauer G, Roth G, Tippelt G, Lottermoser W
	American Mineralogist 91 (2006) 1271-1292
	Single crystal X-ray diffraction and temperature dependent 57Fe Mossbauer
	spectroscopy on the hedenbergite - aegirine (Ca,Na)(Fe2+,Fe3+)Si2O6 solid solution
	Locality: synthetic
	Sample: Ae201, T = 298 K
	9.7929 8.9656 5.2696 90 105.496 90 C2/c
	atom x y z occ Uiso
	Ca2 0 .3011 .25 .758 .0114
	Na2 0 .3011 .25 .242 .0114
	Fe2+1 0 .9049 .25 .758 .0073
	Fe3+1 0 .9049 .25 .242 .0073
	Si .2881 .0920 .2327 .0049
	O1 .1172 .0865 .1476 .0105
	O2 .3612 .2498 .3184 .0117
	O3 .3508 .0167 .9987 .0099
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	Hedenbergite
	Redhammer G J, Amthauer G, Roth G, Tippelt G, Lottermoser W
	American Mineralogist 91 (2006) 1271-1292
	Single crystal X-ray diffraction and temperature dependent 57Fe Mossbauer
	spectroscopy on the hedenbergite - aegirine (Ca,Na)(Fe2+,Fe3+)Si2O6 solid solution
	Locality: synthetic
	Sample: Ae251, T = 298 K
	9.7938 8.9685 5.2632 90 105.520 90 C2/c
	atom x y z occ Uiso
	Ca2 0 .3013 .25 .742 .0093
	Na2 0 .3013 .25 .258 .0093
	Fe2+1 0 .9049 .25 .742 .0054
	Fe3+1 0 .9049 .25 .258 .0054
	Si .2881 .0918 .2328 .0031
	O1 .1174 .0865 .1476 .0078
	O2 .3608 .2496 .3177 .0090
	O3 .3505 .0165 .9987 .0078
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	Hedenbergite
	Redhammer G J, Amthauer G, Roth G, Tippelt G, Lottermoser W
	American Mineralogist 91 (2006) 1271-1292
	Single crystal X-ray diffraction and temperature dependent 57Fe Mossbauer
	spectroscopy on the hedenbergite - aegirine (Ca,Na)(Fe2+,Fe3+)Si2O6 solid solution
	Locality: synthetic
	Sample: Ae401, T = 298 K
	9.7560 8.9252 5.2739 90 106.031 90 C2/c
	atom x y z occ Uiso
	Ca2 0 .3007 .25 .615 .0103
	Na2 0 .3007 .25 .385 .0103
	Fe2+1 0 .9037 .25 .615 .0056
	Fe3+1 0 .9037 .25 .385 .0056
	Si .2885 .0914 .2335 .0035
	O1 .1166 .0845 .1459 .0081
	O2 .3603 .2507 .3151 .0094
	O3 .3510 .0153 .0012 .0074
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	Hedenbergite
	Redhammer G J, Amthauer G, Roth G, Tippelt G, Lottermoser W
	American Mineralogist 91 (2006) 1271-1292
	Single crystal X-ray diffraction and temperature dependent 57Fe Mossbauer
	spectroscopy on the hedenbergite - aegirine (Ca,Na)(Fe2+,Fe3+)Si2O6 solid solution
	Locality: synthetic
	Sample: Ae451, T = 298 K
	9.7428 8.9091 5.2750 90 106.126 90 C2/c
	atom x y z occ Uiso
	Ca2 0 .3013 .25 .55 .0106
	Na2 0 .3013 .25 .45 .0106
	Fe2+1 0 .9028 .25 .55 .0064
	Fe3+1 0 .9028 .25 .45 .0064
	Si .2887 .0915 .2335 .0040
	O1 .1162 .0832 .1437 .0103
	O2 .3594 .2513 .3112 .0102
	O3 .3508 .0133 .0031 .0081
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	Hedenbergite
	Redhammer G J, Amthauer G, Roth G, Tippelt G, Lottermoser W
	American Mineralogist 91 (2006) 1271-1292
	Single crystal X-ray diffraction and temperature dependent 57Fe Mossbauer
	spectroscopy on the hedenbergite - aegirine (Ca,Na)(Fe2+,Fe3+)Si2O6 solid solution
	Locality: synthetic
	Sample: Ae503
	9.7412 8.9086 5.2776 90 106.221 90 C2/c
	atom x y z occ Uiso
	Ca2 0 .3007 .25 .506 .0121
	Na2 0 .3007 .25 .494 .0121
	Fe2+1 0 .9025 .25 .506 .0061
	Fe3+1 0 .9025 .25 .494 .0061
	Si .2887 .0910 .2336 .0043
	O1 .1163 .0829 .1444 .0088
	O2 .3595 .2518 .3126 .0096
	O3 .3511 .0138 .0036 .0086
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	Aegirine
	Redhammer G J, Amthauer G, Roth G, Tippelt G, Lottermoser W
	American Mineralogist 91 (2006) 1271-1292
	Single crystal X-ray diffraction and temperature dependent 57Fe Mossbauer
	spectroscopy on the hedenbergite - aegirine (Ca,Na)(Fe2+,Fe3+)Si2O6 solid solution
	Locality: synthetic
	Sample: Ae504
	9.7412 8.9086 5.2776 90 106.221 90 C2/c
	atom x y z occ Uiso
	Na2 0 .3010 .25 .512 .0088
	Ca2 0 .3010 .25 .488 .0088
	Fe3+1 0 .9024 .25 .512 .0039
	Fe2+1 0 .9024 .25 .488 .0039
	Si .2888 .0906 .2337 .0024
	O1 .1163 .0832 .1439 .0069
	O2 .3595 .2514 .3133 .0068
	O3 .3511 .0137 .0024 .0059
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	Hedenbergite
	Redhammer G J, Amthauer G, Roth G, Tippelt G, Lottermoser W
	American Mineralogist 91 (2006) 1271-1292
	Single crystal X-ray diffraction and temperature dependent 57Fe Mossbauer
	spectroscopy on the hedenbergite - aegirine (Ca,Na)(Fe2+,Fe3+)Si2O6 solid solution
	Locality: synthetic
	Sample: Ae504, T = 200 K
	9.7361 8.9020 5.2733 90 106.099 90 C2/c
	atom x y z occ Uiso
	Ca2 0 .3011 .25 .503 .0074
	Na2 0 .3011 .25 .497 .0074
	Fe2+1 0 .9028 .25 .503 .0038
	Fe3+1 0 .9028 .25 .497 .0038
	Si .2888 .0911 .2338 .0024
	O1 .1158 .0831 .1441 .0068
	O2 .3597 .2522 .3133 .0072
	O3 .3511 .0144 .0033 .0061
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	Hedenbergite
	Redhammer G J, Amthauer G, Roth G, Tippelt G, Lottermoser W
	American Mineralogist 91 (2006) 1271-1292
	Single crystal X-ray diffraction and temperature dependent 57Fe Mossbauer
	spectroscopy on the hedenbergite - aegirine (Ca,Na)(Fe2+,Fe3+)Si2O6 solid solution
	Locality: synthetic
	Sample: Ae504, T = 90 K
	9.7266 8.8959 5.2691 90 106.067 90 C2/c
	atom x y z occ Uiso
	Ca2 0 .3013 .25 .501 .0055
	Na2 0 .3013 .25 .499 .0055
	Fe2+1 0 .9031 .25 .501 .0030
	Fe3+1 0 .9031 .25 .499 .0030
	Si .2889 .0912 .2340 .0020
	O1 .1158 .0836 .1445 .0058
	O2 .3598 .2525 .3139 .0057
	O3 .3512 .0147 .0026 .0045
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	Aegirine
	Redhammer G J, Amthauer G, Roth G, Tippelt G, Lottermoser W
	American Mineralogist 91 (2006) 1271-1292
	Single crystal X-ray diffraction and temperature dependent 57Fe Mossbauer
	spectroscopy on the hedenbergite - aegirine (Ca,Na)(Fe2+,Fe3+)Si2O6 solid solution
	Locality: synthetic
	Sample: Ae551, T = 298 K
	10 9 5 90 106 90 C2/c
	atom x y z occ Uiso
	Na2 0 .3010 .25 .55 .0112
	Ca2 0 .3010 .25 .45 .0112
	Fe3+1 0 .9023 .25 .55 .0047
	Fe2+1 0 .9023 .25 .45 .0047
	Si .2891 .0912 .2343 .0027
	O1 .1169 .0832 .1447 .0066
	O2 .3577 .2535 .3096 .0083
	O3 .3519 .0144 .0050 .0070
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	Aegirine
	Redhammer G J, Amthauer G, Roth G, Tippelt G, Lottermoser W
	American Mineralogist 91 (2006) 1271-1292
	Single crystal X-ray diffraction and temperature dependent 57Fe Mossbauer
	spectroscopy on the hedenbergite - aegirine (Ca,Na)(Fe2+,Fe3+)Si2O6 solid solution
	Locality: synthetic
	Sample: Ae601, T = 298 K
	9.7176 8.8792 5.2828 90 106.530 90 C2/c
	atom x y z occ Uiso
	Na2 0 .3011 .25 .604 .0122
	Ca2 0 .3011 .25 .396 .0122
	Fe3+1 0 .9016 .25 .604 .0064
	Fe2+1 0 .9016 .25 .396 .0064
	Si .2892 .0908 .2335 .0042
	O1 .1154 .0815 .1420 .0087
	O2 .3592 .2531 .3093 .0107
	O3 .3513 .0126 .0050 .0089
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	Aegirine
	Redhammer G J, Amthauer G, Roth G, Tippelt G, Lottermoser W
	American Mineralogist 91 (2006) 1271-1292
	Single crystal X-ray diffraction and temperature dependent 57Fe Mossbauer
	spectroscopy on the hedenbergite - aegirine (Ca,Na)(Fe2+,Fe3+)Si2O6 solid solution
	Locality: synthetic
	Sample: Ae701, T = 298 K
	9.6993 8.8579 5.2813 90 106.637 90 C2/c
	atom x y z occ Uiso
	Na2 0 .3009 .25 .711 .0108
	Ca2 0 .3009 .25 .289 .0108
	Fe3+1 0 .9012 .25 .711 .0040
	Fe2+1 0 .9012 .25 .289 .0040
	Si .2894 .0904 .2340 .0029
	O1 .1152 .0818 .1413 .0056
	O2 .3586 .2532 .3078 .0076
	O3 .3514 .0118 .0074 .0055
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	Aegirine
	Redhammer G J, Amthauer G, Roth G, Tippelt G, Lottermoser W
	American Mineralogist 91 (2006) 1271-1292
	Single crystal X-ray diffraction and temperature dependent 57Fe Mossbauer
	spectroscopy on the hedenbergite - aegirine (Ca,Na)(Fe2+,Fe3+)Si2O6 solid solution
	Locality: synthetic
	Sample: Ae751, T = 298 K
	9.6953 8.8491 5.2856 90 106.778 90 C2/c
	atom x y z occ Uiso
	Na2 0 .3005 .25 .751 .0104
	Ca2 0 .3005 .25 .249 .0104
	Fe3+1 0 .9006 .25 .751 .0053
	Fe2+1 0 .9006 .25 .249 .0053
	Si .2897 .0905 .2336 .0018
	O1 .1147 .0804 .1400 .0047
	O2 .3590 .2544 .3063 .0072
	O3 .3514 .0121 .0074 .0056
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	Aegirine
	Redhammer G J, Amthauer G, Roth G, Tippelt G, Lottermoser W
	American Mineralogist 91 (2006) 1271-1292
	Single crystal X-ray diffraction and temperature dependent 57Fe Mossbauer
	spectroscopy on the hedenbergite - aegirine (Ca,Na)(Fe2+,Fe3+)Si2O6 solid solution
	Locality: synthetic
	Sample: Ae801
	9.6804 8.8337 5.2831 90 106.877 90 C2/c
	atom x y z occ Uiso
	Na2 0 .3004 .25 .825 .0131
	Ca2 0 .3004 .25 .175 .0131
	Fe3+1 0 .9003 .25 .825 .0055
	Fe2+1 0 .9003 .25 .175 .0055
	Si .2899 .0904 .2343 .0039
	O1 .1148 .0797 .1402 .0058
	O2 .3587 .2544 .3050 .0086
	O3 .3508 .0105 .0084 .0072
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	Aegirine
	Redhammer G J, Amthauer G, Roth G, Tippelt G, Lottermoser W
	American Mineralogist 91 (2006) 1271-1292
	Single crystal X-ray diffraction and temperature dependent 57Fe Mossbauer
	spectroscopy on the hedenbergite - aegirine (Ca,Na)(Fe2+,Fe3+)Si2O6 solid solution
	Locality: synthetic
	Sample: Ae851
	9.6654 8.8184 5.2805 90 106.976 90 C2/c
	atom x y z occ Uiso
	Na2 0 .3001 .25 .851 .0127
	Ca2 0 .3001 .25 .149 .0127
	Fe3+1 0 .8997 .25 .851 .0046
	Fe2+1 0 .8997 .25 .149 .0046
	Si .2900 .0899 .2346 .0036
	O1 .1147 .0794 .1392 .0059
	O2 .3587 .2548 .3038 .0090
	O3 .3518 .0099 .0088 .0071
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	Aegirine
	Redhammer G J, Amthauer G, Roth G, Tippelt G, Lottermoser W
	American Mineralogist 91 (2006) 1271-1292
	Single crystal X-ray diffraction and temperature dependent 57Fe Mossbauer
	spectroscopy on the hedenbergite - aegirine (Ca,Na)(Fe2+,Fe3+)Si2O6 solid solution
	Locality: synthetic
	Sample: Ae901, T = 298 K
	9.6666 8.8099 5.2916 90 107.195 90 C2/c
	atom x y z occ Uiso
	Na2 0 .3003 .25 .898 .0117
	Ca2 0 .3003 .25 .102 .0117
	Fe3+1 0 .8994 .25 .898 .0022
	Fe2+1 0 .8994 .25 .102 .0022
	Si .2903 .0895 .2346 .0013
	O1 .1147 .0787 .1387 .0041
	O2 .3584 .2555 .3015 .0053
	O3 .3519 .0087 .0095 .0044
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	Aegirine
	Redhammer G J, Amthauer G, Roth G, Tippelt G, Lottermoser W
	American Mineralogist 91 (2006) 1271-1292
	Single crystal X-ray diffraction and temperature dependent 57Fe Mossbauer
	spectroscopy on the hedenbergite - aegirine (Ca,Na)(Fe2+,Fe3+)Si2O6 solid solution
	Locality: synthetic
	Sample: Ae951, T = 298 K
	9.6554 8.7998 5.2900 90 107.304 90 C2/c
	atom x y z occ Uiso
	Na2 0 .2994 .25 .951 .0134
	Ca2 0 .2994 .25 .049 .0134
	Fe3+1 0 .8992 .25 .951 .0034
	Fe2+1 0 .8992 .25 .049 .0034
	Si .2905 .0896 .2352 .0027
	O1 .1144 .0786 .1381 .0044
	O2 .3586 .2555 .3019 .0077
	O3 .3520 .0088 .0111 .0056
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	Aegirine
	Redhammer G J, Amthauer G, Roth G, Tippelt G, Lottermoser W
	American Mineralogist 91 (2006) 1271-1292
	Single crystal X-ray diffraction and temperature dependent 57Fe Mossbauer
	spectroscopy on the hedenbergite - aegirine (Ca,Na)(Fe2+,Fe3+)Si2O6 solid solution
	Locality: synthetic
	Sample: nahp22, T = 298 K
	9.6554 8.7952 5.2942 90 107.396 90 C2/c
	atom x y z Uiso
	Na2 0 .2988 .25 .0094
	Fe1 0 .8990 .25 .0025
	Si .2908 .0896 .2360 .0022
	O1 .1143 .0785 .1384 .0031
	O2 .3591 .2553 .3015 .0062
	O3 .3523 .0076 .0130 .0050
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	Aegirine
	Redhammer G J, Amthauer G, Roth G, Tippelt G, Lottermoser W
	American Mineralogist 91 (2006) 1271-1292
	Single crystal X-ray diffraction and temperature dependent 57Fe Mossbauer
	spectroscopy on the hedenbergite - aegirine (Ca,Na)(Fe2+,Fe3+)Si2O6 solid solution
	Locality: synthetic
	Sample: Nahp22a, T = 298 K
	9.6554 8.7952 5.2942 90 107.396 90 C2/c
	atom x y z Uiso
	Na2 0 .2989 .25 .0106
	Fe1 0 .8989 .25 .0046
	Si .2907 .0893 .2358 .0028
	O1 .1144 .0785 .1379 .0068
	O2 .3589 .2558 .3015 .0095
	O3 .3519 .0081 .0129 .0084
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	Hedenbergite
	Redhammer G J, Amthauer G, Lottermoser W, Treutmann W
	European Journal of Mineralogy 12 (2000) 105-120
	Synthesis and structural properties of clinopyroxenes of the
	hedenbergite CaFeSi2O6 - aegirine NaFeSi2O6 solid-solution series
	Sample: hd/6
	9.8475 9.0277 5.2495 90 104.805 90 C2/c
	atom x y z occ Biso
	NaM2 0 .3004 .25 .06 .36
	CaM2 0 .3004 .25 .94 .36
	FeM1 0 .9073 .25 .47
	SiT .2869 .0931 .2319 .28
	O1 .1230 .0916 .1529 .86
	O2 .3644 .2457 .3228 1.08
	O3 .3463 .0210 .0020 1.17
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	Hedenbergite
	Redhammer G J, Amthauer G, Lottermoser W, Treutmann W
	European Journal of Mineralogy 12 (2000) 105-120
	Synthesis and structural properties of clinopyroxenes of the
	hedenbergite CaFeSi2O6 - aegirine NaFeSi2O6 solid-solution series
	Sample: hd/10
	9.8472 9.0288 5.2466 90 104.789 90 C2/c
	atom x y z occ Biso
	NaM2 0 .3011 .25 .10 1.05
	CaM2 0 .3011 .25 .90 1.05
	FeM1 0 .9072 .25 1.09
	SiT .2870 .0917 .2318 .68
	O1 .1237 .0896 .1492 1.26
	O2 .3666 .2434 .3234 1.41
	O3 .3452 .0196 .9961 1.58
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	Hedenbergite
	Redhammer G J, Amthauer G, Lottermoser W, Treutmann W
	European Journal of Mineralogy 12 (2000) 105-120
	Synthesis and structural properties of clinopyroxenes of the
	hedenbergite CaFeSi2O6 - aegirine NaFeSi2O6 solid-solution series
	Sample: ae25/20
	9.7951 8.9698 5.2634 90 105.523 90 C2/c
	atom x y z occ Biso
	NaM2 0 .2977 .25 .25 .66
	CaM2 0 .2977 .25 .75 .66
	FeM1 0 .9042 .25 .44
	SiT .2906 .0896 .2395 .39
	O1 .1162 .0937 .1580 .58
	O2 .3624 .2491 .3109 .77
	O3 .3423 .0192 .9940 .65
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	Hedenbergite
	Redhammer G J, Amthauer G, Lottermoser W, Treutmann W
	European Journal of Mineralogy 12 (2000) 105-120
	Synthesis and structural properties of clinopyroxenes of the
	hedenbergite CaFeSi2O6 - aegirine NaFeSi2O6 solid-solution series
	Sample: ae40/20
	9.7598 8.9277 5.2748 90 106.041 90 C2/c
	atom x y z occ Biso
	NaM2 0 .2984 .25 .40 .49
	CaM2 0 .2984 .25 .60 .49
	FeM1 0 .9017 .25 .47
	SiT .2883 .0885 .2350 .03
	O1 .1194 .0856 .1480 1.02
	O2 .3586 .2483 .3197 .92
	O3 .3525 .0134 .0018 .15
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	Hedenbergite
	Redhammer G J, Amthauer G, Lottermoser W, Treutmann W
	European Journal of Mineralogy 12 (2000) 105-120
	Synthesis and structural properties of clinopyroxenes of the
	hedenbergite CaFeSi2O6 - aegirine NaFeSi2O6 solid-solution series
	Sample: ae50/20
	9.7441 8.9103 5.2791 90 106.225 90 C2/c
	atom x y z occ Biso
	NaM2 0 .2984 .25 .50 .66
	CaM2 0 .2984 .25 .50 .66
	FeM1 0 .9011 .25 .44
	SiT .2894 .0893 .2345 .39
	O1 .1150 .0835 .1472 .58
	O2 .3611 .2508 .3048 .77
	O3 .3446 .0156 .9968 .65
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	Aegirine
	Redhammer G J, Amthauer G, Lottermoser W, Treutmann W
	European Journal of Mineralogy 12 (2000) 105-120
	Synthesis and structural properties of clinopyroxenes of the
	hedenbergite CaFeSi2O6 - aegirine NaFeSi2O6 solid-solution series
	Sample: ae50/20
	9.7441 8.9103 5.2791 90 106.225 90 C2/c
	atom x y z occ Biso
	NaM2 0 .2984 .25 .50 .66
	CaM2 0 .2984 .25 .50 .66
	FeM1 0 .9011 .25 .44
	SiT .2894 .0893 .2345 .39
	O1 .1150 .0835 .1472 .58
	O2 .3611 .2508 .3048 .77
	O3 .3446 .0156 .9968 .65
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	Aegirine
	Redhammer G J, Amthauer G, Lottermoser W, Treutmann W
	European Journal of Mineralogy 12 (2000) 105-120
	Synthesis and structural properties of clinopyroxenes of the
	hedenbergite CaFeSi2O6 - aegirine NaFeSi2O6 solid-solution series
	Sample: ae60/1
	9.7189 8.8818 5.2835 90 106.598 90 C2/c
	atom x y z occ Biso
	NaM2 0 .2982 .25 .60 .66
	CaM2 0 .2982 .25 .40 .66
	FeM1 0 .9013 .25 .44
	SiT .2893 .0895 .2368 .39
	O1 .1182 .0851 .1469 .58
	O2 .3613 .2500 .3127 .77
	O3 .3496 .0134 .0049 .65
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	Aegirine
	Redhammer G J, Amthauer G, Lottermoser W, Treutmann W
	European Journal of Mineralogy 12 (2000) 105-120
	Synthesis and structural properties of clinopyroxenes of the
	hedenbergite CaFeSi2O6 - aegirine NaFeSi2O6 solid-solution series
	Sample: ae75/20
	9.6977 8.8519 5.2861 90 106.765 90 C2/c
	atom x y z occ Biso
	NaM2 0 .2975 .25 .75 .66
	CaM2 0 .2975 .25 .25 .66
	FeM1 0 .8998 .25 .44
	SiT .2884 .0883 .2361 .39
	O1 .1171 .0830 .1351 .58
	O2 .3507 .2504 .3128 .77
	O3 .3493 .0118 .0105 .65
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	Aegirine
	Redhammer G J, Amthauer G, Lottermoser W, Treutmann W
	European Journal of Mineralogy 12 (2000) 105-120
	Synthesis and structural properties of clinopyroxenes of the
	hedenbergite CaFeSi2O6 - aegirine NaFeSi2O6 solid-solution series
	Sample: ae90/13
	9.6714 8.8152 5.2926 90 107.166 90 C2/c
	atom x y z occ Biso
	NaM2 0 .2994 .25 .90 .66
	CaM2 0 .2994 .25 .10 .66
	FeM1 0 .8992 .25 .44
	SiT .2898 .0893 .2338 .39
	O1 .1164 .0788 .1378 .58
	O2 .3603 .2550 .3078 .77
	O3 .3498 .0122 .0117 .65
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	Aegirine
	Redhammer G J, Amthauer G, Lottermoser W, Treutmann W
	European Journal of Mineralogy 12 (2000) 105-120
	Synthesis and structural properties of clinopyroxenes of the
	hedenbergite CaFeSi2O6 - aegirine NaFeSi2O6 solid-solution series
	Sample: ae100/12
	9.6549 8.7947 5.2938 90 107.394 90 C2/c
	atom x y z Biso
	NaM2 0 .3003 .25 1.25
	FeM1 0 .8987 .25 .52
	SiT .2905 .0887 .2344 .29
	O1 .1141 .0772 .1374 .77
	O2 .3586 .2550 .2990 .81
	O3 .3494 .0095 .0111 .52
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	Aegirine
	Redhammer G J, Amthauer G, Lottermoser W, Treutmann W
	European Journal of Mineralogy 12 (2000) 105-120
	Synthesis and structural properties of clinopyroxenes of the
	hedenbergite CaFeSi2O6 - aegirine NaFeSi2O6 solid-solution series
	Sample: ae100/F3d
	9.6543 8.8070 5.2943 90 107.316 90 C2/c
	atom x y z Biso
	NaM2 0 .2983 .25 .43
	FeM1 0 .8985 .25 .478
	SiT .2905 .0889 .2324 .14
	O1 .1118 .0772 .1378 1.19
	O2 .3599 .2540 .3026 .59
	O3 .3489 .0117 .0076 .34
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	Na6Cs2[Co6P6O24](OH)2*1.4H2O
	Bieniok A, Brendel U, Paulus E F, Amthauer G
	European Journal of Mineralogy 17 (2005) 813-818
	Microporous cobalto- and zincophosphates with the
	framework-type of cancrinite
	Sample: CoPO4-CAN
	Locality: synthetic
	12.8514 12.8514 5.0468 90 90 120 P6_3
	atom x y z occ Uiso
	Na .7299 .8696 .6045 .0307
	Cs .6667 .3333 .1249 .0317
	Co .6477 .5793 .6262 .0151
	P .9035 .5846 .6256 .0131
	O1 .5916 .1400 .6756 .0263
	O2 .3568 .0231 .2657 .0224
	O3 .8082 .6119 .7288 .0192
	O4 .6131 .6906 .8265 .0248
	OH5a .0 .0 .839 .155 .008
	OH5b .0 .0 .049 .084 .008
	OH6a .102 .995 .859 .133 .008
	OH6b .945 .065 .495 .196 .008
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	Na6Cs2[Co6P6O24](OH)2*H2O
	Bieniok A, Brendel U, Paulus E F, Amthauer G
	European Journal of Mineralogy 17 (2005) 813-818
	Microporous cobalto- and zincophosphates with the
	framework-type of cancrinite
	Sample: ZnPO4-CAN
	Locality: synthetic
	12.794 12.794 5.066 90 90 120 P6_3
	atom x y z occ Uiso
	Na .7294 .8607 .6224 .0351
	Cs .6667 .3333 .1404 .0333
	Zn .9294 .5789 .6381 .0168
	P .6792 .5844 .6370 .0143
	O1 .5488 .1400 .6878 .0243
	O2 .3858 .0725 .3385 .0252
	O3 .8023 .6133 .7386 .0226
	O4 .6391 .6647 .7813 .0230
	OH5a .0 .0 .901 .136 .015
	OH5b .0 .0 .717 .131 .015
	OH6a .115 .069 .740 .228 .015
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	Hagendorfite
	Redhammer G J, Tippelt G, Bernroider M, Lottermoser W, Amthauer G, Roth G
	European Journal of Mineralogy 17 (2005) 915-932
	Hagendorfite (Na,Ca)MnFe2(PO4)3 from type locality Hagendorf (Bavaria, Germany):
	Crystal structure determination and 57Fe Mossbauer spectroscopy
	Locality: Hagendorf, Bavaria, Germany
	Note: alluaudite structure
	Sample: T = 100K
	11.9492 12.5548 6.4966 90 114.816 90 C2/c
	atom x y z occ Uiso
	NaA1 .5 0 0 .83 .0481
	CaA1 .5 0 0 .17 .0481
	NaA2' 0 -.0192 .25 .0241
	MnM1 0 .2672 .25 .0104
	FeM2 .2790 .6580 .3650 .0094
	P1 0 -.2885 .25 .0103
	P2 .2344 -.1080 .1273 .0109
	O1 .4557 .7180 .5371 .0122
	O2 .0986 .6353 .2419 .0192
	O3 .3361 .6647 .1028 .0150
	O4 .1282 .4035 .3199 .0170
	O5 .2233 .8238 .3143 .0152
	O6 .3284 .5001 .3856 .0162
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	Hagendorfite
	Redhammer G J, Tippelt G, Bernroider M, Lottermoser W, Amthauer G, Roth G
	European Journal of Mineralogy 17 (2005) 915-932
	Hagendorfite (Na,Ca)MnFe2(PO4)3 from type locality Hagendorf (Bavaria, Germany):
	Crystal structure determination and 57Fe Mossbauer spectroscopy
	Locality: Hagendorf, Bavaria, Germany
	Note: alluaudite structure
	Sample: T = 298K
	11.9721 12.5988 6.5029 90 114.841 90 C2/c
	atom x y z occ Uiso
	NaA1 .5 0 0 .83 .0520
	CaA1 .5 0 0 .17 .0520
	NaA2' 0 -.0192 .25 .0359
	MnM1 0 .2670 .25 .0149
	FeM2 .2788 .6577 .3645 .0125
	P1 0 -.2881 .25 .0128
	P2 .2348 -.1080 .1276 .0133
	O1 .4555 .7180 .5376 .0159
	O2 .0983 .6360 .2409 .0225
	O3 .3357 .6640 .1025 .0182
	O4 .1284 .4033 .3201 .0209
	O5 .2237 .8242 .3143 .0194
	O6 .3273 .5000 .3848 .0209
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	Alluaudite
	Redhammer G J, Tippelt G, Bernroider M, Lottermoser W, Amthauer G, Roth G
	European Journal of Mineralogy 17 (2005) 915-932
	Hagendorfite (Na,Ca)MnFe2(PO4)3 from type locality Hagendorf (Bavaria, Germany):
	Crystal structure determination and 57Fe Mossbauer spectroscopy
	Locality: Buranga, Rwanda
	Sample: T = 298K
	11.9941 12.5256 6.3973 90 114.257 90 C2/c
	atom x y z occ Uiso
	NaA1 .5 .0 0 .68 .0371
	CaA1 .5 .0 0 .32 .0371
	NaA2' 0 -.0136 .25 .16 .0387
	FeM1 0 .2598 .25 .0122
	FeM2 .2813 .6521 .3721 .74 .0093
	AlM2 .2813 .6521 .3721 .26 .0093
	P1 0 -.2852 .25 .0096
	P2 .2428 -.1086 .1319 .0097
	O1 .4531 .7150 .5330 .0125
	O2 .0993 .6397 .2412 .0163
	O3 .3275 .6640 .1024 .0133
	O4 .1211 .3980 .3131 .0163
	O5 .2259 .8221 .3185 .0134
	O6 .3105 .5023 .3745 .0170
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	Neptunite
	Kunz M, Armbruster T, Lager G A, Schultz A J, Goyette R J,
	Lottermoser W, Amthauer G
	Physics and Chemistry of Minerals 18 (1991) 199-213
	Fe, Ti ordering and octahedral distortions in acentric neptunite:
	temperature dependent X-ray and neutron structure refinements
	and Mossbauer Spectroscopy
	Sample: T = 15 K
	16.436 12.436 9.966 90 115.63 90 Cc
	atom x y z U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
	Na1 .2659 .1958 .3105 .009 .008 .006 .0004 .004 .0004
	Na2 -.2608 -.1995 -.3017 .004 .005 .008 -.002 .003 -.002
	K1 0 .4206 .25 .0043 .016 .006 .002 .002 .001
	Li1 .5025 .4360 .255 .012 .011 .011 -.006 .007 -.004
	Ti1 .3428 .3262 .1032 .002 .004 .0007 -.001 .0007 .002
	Fe1 -.3368 -.3149 -.0946 .002 .002 .002 -.001 .0014 -.002
	Ti2 .0900 .0500 .1175 .0038
	Fe2 -.0870 -.0623 -.1107 .0031 .0030 .0037 -.0008 .0016 -.0027
	Si1 .1465 .4082 .0599 .0029 .0021 .0032 -.0001 .0017 -.0001
	Si1a -.1439 -.4058 -.0599 .0029 .0021 .0032 -.0001 .0017 -.0001
	Si2 .5247 .2258 .0843 .0025 .0028 .0028 .0002 .0012 -.0003
	Si2a -.5216 -.2280 -.0869 .0025 .0028 .0028 .0002 .0012 -.0003
	Si3 .7702 .4720 .1074 .0025 .0028 .0020 -.0004 .0008 -.0002
	Si3a -.7695 -.4745 -.1100 .0025 .0028 .0020 -.0004 .0008 -.0002
	Si4 .8954 .1512 .0796 .0026 .0025 .0025 -.0001 .0015 .0003
	Si4a -.8951 -.1494 -.0850 .0026 .0025 .0025 -.0001 .0015 .0003
	O1 .9569 .0498 .0695 .0041 .0031 .0040 .0006 .0019 -.0001
	O1a -.9508 -.0461 -.0739 .0041 .0031 .0040 .0006 .0019 -.0001
	O2 .4559 .3243 .0712 .0046 .0027 .0047 .0011 .0024 .0004
	O2a -.4561 -.3287 -.0685 .0046 .0027 .0047 .0011 .0024 .0004
	O3 .1085 .1681 .2575 .0054 .0048 .0040 -.0007 .0027 -.0005
	O3a -.1104 -.1700 -.2683 .0054 .0048 .0040 -.0007 .0027 -.0005
	O4 .3705 .4306 .2223 .0057 .0041 .0055 .0005 .0034 -.0003
	O4a -.3745 -.4482 -.2567 .0057 .0041 .0055 .0005 .0034 -.0003
	O5 .2062 .0734 .0948 .0053 .0029 .0036 .0011 .0015 .0001
	O5a -.2077 -.0787 -.0907 .0053 .0029 .0036 .0011 .0015 .0001
	O6 .7119 .3626 .0391 .0039 .0028 .0044 -.0003 .0012 -.0004
	O6a -.7092 -.3663 -.0520 .0039 .0028 .0044 -.0003 .0012 -.0004
	O7 .2135 .3092 .0750 .0046 .0041 .0046 .0003 .0024 -.0003
	O7a -.2051 -.3044 -.0678 .0046 .0041 .0046 .0003 .0024 -.0003
	O8 .8317 .4915 .0184 .0052 .0032 .0048 -.0000 .0035 .0007
	O8a -.8312 -.4882 -.0192 .0052 .0032 .0048 -.0000 .0035 .0007
	O9 .1578 .4498 .2209 .0042 .0065 .0024 .0004 .0014 -.0005
	O9a -.1587 -.4479 -.2238 .0042 .0065 .0024 .0004 .0014 -.0005
	O10 .3962 .2124 .2498 .0041 .0039 .0034 -.0002 .0006 .0002
	O10a -.3929 -.2094 -.2573 .0041 .0039 .0034 -.0002 .0006 .0002
	O11 .4641 .1151 .0269 .0031 .0032 .0050 -.0009 .0017 -.0005
	O11a -.4601 -.1185 -.0322 .0031 .0032 .0050 -.0009 .0017 -.0005
	O12 .9286 .2606 .0256 .0052 .0032 .0048 -.0002 .0033 .0007
	O12a -.9316 -.2576 -.0362 .0052 .0032 .0048 -.0002 .0033 .0007
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	Neptunite
	Kunz M, Armbruster T, Lager G A, Schultz A J, Goyette R J,
	Lottermoser W, Amthauer G
	Physics and Chemistry of Minerals 18 (1991) 199-213
	Fe, Ti ordering and octahedral distortions in acentric neptunite:
	temperature dependent X-ray and neutron structure refinements
	and Mossbauer Spectroscopy
	Sample: T = 110 K
	16.430 12.436 9.963 90 115.60 90 Cc
	atom x y z U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
	Na1 .2671 .1969 .3123 .009 .0112 .011 -.0021 .0057 -.0037
	Na2 -.2603 -.1994 -.3001 .007 .0108 .0075 -.0033 .0034 -.0019
	K1 0 .42191 .25 .0060 .0175 .0090 .0009 .0029 .0007
	Li1 .503 .4354 .253 .011 .008 .009 -.007 .007 -.007
	Ti1 .3419 .32516 .1032 .0030 .0029 .0032 .00 .0015 .0001
	Fe1 -.3384 -.31636 -.0959 .0039 .0054 .0044 -.0026 .0012 .0008
	Ti2 .0876 .05251 .1141 .0022 .0048 .0036 .0003 .0008 -.0004
	Fe2 -.0886 -.06083 -.1116 .0043 .0054 .0043 -.0010 .0025 -.0011
	Si1 .1474 .4079 .0615 .0029 .0030 .0017 -.0002 .0008 -.0003
	Si1a -.1432 -.4049 -.0590 .0024 .0034 .0045 .00 .0015 .0001
	Si2 .5256 .2258 .0854 .0027 .0027 .0027 -.0001 .0007 .0002
	Si2a -.5210 -.2284 -.0854 .0029 .0030 .0040 -.0004 .0016 -.0007
	Si3 .7709 .4727 .1087 .0030 .0029 .0032 .0001 .0014 -.0002
	Si3a -.7691 -.4748 -.1089 .0032 .0037 .0030 .0001 .0012 .0007
	Si4 .8961 .1505 .0800 .0034 .0027 .0038 .0003 .0018 -.0003
	Si4a -.8939 -.1492 -.0840 .0033 .0034 .0021 -.0001 .0011 .0002
	O1 .9591 .0501 .0723 .0028 .0059 .0060 .0001 .0023 -.0006
	O1a -.9482 -.0448 -.0715 .0028 .0059 .0060 .0001 .0023 -.0006
	O2 .4566 .3247 .0717 .0049 .0054 .0056 .0006 .0025 -.0009
	O2a -.4558 -.3292 -.0677 .0049 .0054 .0056 .0006 .0025 -.0009
	O3 .1099 .1687 .2588 .0066 .0060 .0057 -.0009 .0034 -.0001
	O3a -.1090 -.1694 -.2669 .0066 .0060 .0057 -.0009 .0034 -.0001
	O4 .3717 .4312 .2242 .006 .007 .005 .0018 .0020 -.0004
	O4a -.3744 -.4485 -.2578 .007 .007 .009 -.0017 .004 -.0001
	O5 .2063 .0737 .0950 .0045 .0041 .0057 .0008 .0021 .00
	O5a -.2080 -.0792 -.0910 .0045 .0041 .0057 .0008 .0021 .00
	O6 .7136 .3633 .0403 .0032 .0048 .0067 .0001 .0010 -.0001
	O6a -.7080 -.3673 -.0499 .0032 .0048 .0067 .0001 .0010 -.0001
	O7 .2153 .3099 .0786 .0039 .0053 .0058 .0011 .0024 -.0004
	O7a -.2032 -.3020 -.0649 .0039 .0053 .0058 .0011 .0024 -.0004
	O8 .8330 .4924 .0212 .0067 .0043 .0065 .0003 .0043 .0008
	O8a -.8306 -.4882 -.0170 .0067 .0043 .0065 .0003 .0043 .0008
	O9 .1591 .4499 .2220 .0061 .0061 .0039 -.0001 .0021 -.0009
	O9a -.1582 -.4481 -.2225 .0061 .0061 .0039 -.0001 .0021 -.0009
	O10 .3973 .2124 .2517 .0041 .0060 .0055 -.0008 .0004 .0001
	O10a -.3917 -.2089 -.2552 .0041 .0060 .0055 -.0008 .0004 .0001
	O11 .4650 .1156 .0271 .0027 .0052 .0066 -.0004 .0013 -.0001
	O11a -.4591 -.1192 -.0293 .0027 .0052 .0066 -.0004 .0013 -.0001
	O12 .9290 .2607 .0262 .0064 .0038 .0064 .0003 .0038 .0010
	O12a -.9304 -.2562 -.0351 .0064 .0038 .0064 .0003 .0038 .0010
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	Neptunite
	Kunz M, Armbruster T, Lager G A, Schultz A J, Goyette R J,
	Lottermoser W, Amthauer G
	Physics and Chemistry of Minerals 18 (1991) 199-213
	Fe, Ti ordering and octahedral distortions in acentric neptunite:
	temperature dependent X-ray and neutron structure refinements
	and Mossbauer Spectroscopy
	Sample: T = 293 K
	16.427 12.478 9.975 90 115.56 90 Cc
	atom x y z U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
	Na1 .2669 .1965 .3140 .016 .0232 .019 -.0074 .0101 -.0070
	Na2 -.2613 -.1992 -.3009 .014 .0214 .0156 -.0043 .0071 -.0051
	K1 0 .42058 .25 .0111 .0366 .0171 .0005 .0051 .0010
	Li1 .502 .4353 .256 .012 .017 .013 -.009 .009 -.008
	Ti1 .3425 .32500 .1034 .0057 .0063 .0059 .0003 .0026 -.0001
	Fe1 -.3376 -.31636 -.0961 .0070 .0100 .0081 .0031 .0034 .0012
	Ti2 .0882 .05243 .1144 .0064 .0077 .0056 -.0008 .0034 -.0005
	Fe2 -.0877 -.06111 -.1118 .0072 .0095 .0083 -.0001 .0038 -.0012
	Si1 .1469 .40781 .0616 .0047 .0063 .0048 -.0007 .0018 -.0006
	Sia -.1436 -.40499 -.0588 .0059 .0059 .0058 .0003 .0032 .0005
	Si2 .5248 .2258 .0853 .0055 .0063 .0071 -.0004 .0036 -.0006
	Si2a -.5214 -.22887 -.0852 .0047 .0054 .0048 -.0004 .0016 -.0004
	Si3 .7706 .4729 .1096 .0061 .0067 .0054 .0002 .0031 .0009
	Si3a -.7698 -.47541 -.1087 .0051 .0064 .0055 .00 .0021 .0002
	Si4 .8954 .15005 .0797 .0053 .0066 .0056 -.0001 .0029 .0006
	Si4a -.8942 -.14857 -.0836 .0070 .0049 .0057 .0008 .0035 -.00
	O1 .9575 .0506 .0717 .0075 .0074 .0092 -.00 .0043 -.0006
	O1a -.9494 -.0445 -.0717 .0075 .0074 .0092 -.00 .0042 -.0006
	O2 .4553 .3241 .0719 .0072 .0070 .0090 .0014 .0043 .0007
	O2a -.4563 -.3296 -.0668 .0072 .0070 .0090 .0014 .0043 .0007
	O3 .1084 .1677 .2583 .0130 .0105 .0078 -.0022 .0064 -.0008
	O3a -.1099 -.1695 -.2671 .0130 .0105 .0078 -.0008 .0064 -.0008
	O4 .3708 .4303 .2240 .010 .010 .009 -.0012 .0047 -.0029
	O4a -.3753 -.4493 -.2580 .013 .010 .011 .0009 .0070 -.0021
	O5 .2058 .0740 .0961 .0079 .0084 .0090 .0018 .0045 .0009
	O5a -.2090 -.0792 -.0901 .0079 .0084 .0090 .0018 .0045 .0009
	O6 .7133 .3642 .0386 .0075 .0083 .0109 -.0001 .0028 -.0002
	O6a -.7092 -.3676 -.0494 .0075 .0083 .0108 -.0001 .0028 -.0002
	O7 .2138 .3098 .0777 .0077 .0074 .0089 .0012 .0042 -.0006
	O7a -.2050 -.3031 -.0659 .0077 .0074 .0089 .0012 .0042 -.0006
	O8 .8328 .4933 .0223 .0100 .0088 .0109 .0010 .0073 .0023
	O8a -.8325 -.4893 -.0198 .0100 .0088 .0109 .0010 .0073 .0023
	O9 .1586 .4514 .2226 .0099 .0129 .0057 .0001 .0029 -.0022
	O9a -.1595 -.4477 -.2217 .0099 .0129 .0057 .0001 .0029 -.0022
	O10 .3969 .2128 .2507 .0082 .0099 .0079 -.0005 .0013 .0013
	O10a -.3940 -.2090 -.2567 .0082 .0099 .0079 -.0005 .0013 .0013
	O11 .4643 .1161 .0258 .0060 .0083 .0110 -.0008 .0024 -.0013
	O11a -.4597 -.1200 -.0275 .0060 .0083 .0110 -.0008 .0024 -.0013
	O12 .9272 .2600 .0248 .0116 .0067 .0107 -.0004 .0075 .0010
	O12a -.9305 -.2554 -.0338 .0116 .0067 .0107 -.0004 .0075 .0010
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	Neptunite
	Kunz M, Armbruster T, Lager G A, Schultz A J, Goyette R J,
	Lottermoser W, Amthauer G
	Physics and Chemistry of Minerals 18 (1991) 199-213
	Fe, Ti ordering and octahedral distortions in acentric neptunite:
	temperature dependent X-ray and neutron structure refinements
	and Mossbauer Spectroscopy
	Sample: T = 493 K
	16.426 12.532 9.995 90 115.51 90 Cc
	atom x y z U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
	Na1 .2658 .1956 .3146 .034 .044 .034 -.016 .017 -.015
	Na2 -.2628 -.1983 -.3034 .026 .041 .032 -.008 .014 -.008
	K1 0 .4188 .25 .0218 .072 .0301 .0 .0086 .0
	Li1 .500 .4366 .260 .017 .023 .019 -.009 .011 -.007
	Ti1 .3416 .3248 .1027 .0106 .0143 .0115 -.0003 .0039 -.0003
	Fe1 -.3382 -.3160 -.0969 .0145 .0192 .0157 .0049 .0065 .0022
	Ti2 .0875 .0524 .1143 .0121 .0157 .105 -.0004 .0046 -.0007
	Fe2 -.0884 -.0613 -.1125 .0145 .0180 .0166 -.0006 .0078 -.0014
	Si1 .1457 .4072 .0603 .009 .015 .010 -.0007 .0023 -.0007
	Si1a -.1447 -.4046 -.0595 .013 .013 .012 -.0001 .0071 .0003
	Si2 .5239 .2258 .0842 .011 .014 .012 .0002 .0053 -.0003
	Si2a -.5219 -.2297 -.0856 .011 .011 .012 -.0003 .0032 -.0002
	Si3 .7698 .4733 .1087 .011 .015 .012 .0001 .0044 .0010
	Si3a -.7711 -.4764 -.1106 .012 .014 .011 .0005 .0041 .0008
	Si4 .8944 .1490 .0786 .014 .013 .013 .0003 .006 .0008
	Si4a -.8946 -.1479 -.0836 .012 .013 .011 .0001 .0048 -.0010
	O1 .9581 .0508 .073 .013 .015 .016 -.0007 .0064 -.0018
	O1a -.9488 -.0439 -.0697 .013 .015 .016 -.0007 .0064 -.0018
	O2 .4539 .3239 .0709 .012 .016 .018 .0021 .0075 .0011
	O2a -.4568 -.3295 -.0657 .012 .016 .018 .0021 .0075 .0011
	O3 .1069 .1687 .2584 .025 .021 .015 -.001 .010 -.0007
	O3a -.1104 -.1674 -.2686 .025 .021 .015 -.001 .010 -.0007
	O4 .3697 .4294 .2213 .018 .019 .016 -.003 .007 -.004
	O4a -.3758 -.4485 -.2583 .021 .022 .017 .0 .007 -.004
	O5 .2042 .0734 .0953 .013 .017 .018 .002 .0071 .0015
	O5a -.2098 -.0795 -.0914 .013 .017 .018 .002 .0071 .0015
	O6 .7129 .3671 .0362 .013 .015 .022 -.007 .0042 -.0001
	O6a -.7101 -.3682 -.0488 .013 .015 .022 -.0007 .0042 -.0001
	O7 .2142 .3097 .0774 .014 .014 .016 .001 .006 -.0002
	O7a -.2046 -.3037 -.0656 .014 .014 .016 .001 .006 -.0002
	O8 .8342 .4939 .025 .020 .018 .020 -.0005 .0131 .0033
	O8a -.8335 -.4910 -.0223 .020 .018 .020 -.0005 .0131 .0033
	O9 .1593 .4511 .221 .019 .024 .0119 -.002 .0054 -.0041
	O9a -.1606 -.4483 -.222 .019 .024 .0119 -.002 .0054 -.0041
	O10 .3964 .2147 .2516 .017 .019 .016 -.001 .0029 .0007
	O10a -.3957 -.2072 -.2559 .017 .019 .016 -.001 .0029 .0007
	O11 .4633 .1188 .022 .014 .016 .020 -.0036 .0051 -.0024
	O11a -.4600 -.1206 -.026 .014 .016 .020 -.0036 .0051 -.0024
	O12 .9256 .2588 .0235 .021 .014 .021 -.001 .014 .0003
	O12a -.9297 -.2534 -.0313 .021 .014 .021 -.001 .014 .0003
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	Almandine
	Geiger C A, Armbruster T, Lager G A, Jiang K, Lottermoser W, Amthauer G
	Physics and Chemistry of Minerals 19 (1992) 121-126
	A combined temperature dependent 57Fe Mossbauer and single crystal
	X-ray diffraction study of synthetic almandine: evidence for the
	Gol'danskii-Karyagin Effect
	Sample: T = 100 K
	11.512 11.512 11.512 90 90 90 Ia-3d
	atom x y z Biso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
	Fe 0 .25 .125 .215 .00335 .00335 .00129 .00026 0 0
	Al 0 0 0 .119 .00151 .00151 .00151 .00006 .00006 .00006
	Si .375 0 .25 .107 .0012 .00141 .00141 0 0 0
	O .03395 .04943 .65268 .221 .0028 .0032 .0024 .0006 -.0007 -.0001
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	Almandine
	Geiger C A, Armbruster T, Lager G A, Jiang K, Lottermoser W, Amthauer G
	Physics and Chemistry of Minerals 19 (1992) 121-126
	A combined temperature dependent 57Fe Mossbauer and single crystal
	X-ray diffraction study of synthetic almandine: evidence for the
	Gol'danskii-Karyagin Effect
	Sample: T = 293 K (A)
	11.525 11.525 11.525 90 90 90 Ia-3d
	atom x y z Biso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
	Fe 0 .25 .125 .462 .00747 .00747 .00261 .00088 0 0
	Al 0 0 0 .211 .00267 .00267 .00267 .00014 .00014 .00014
	Si .375 0 .25 .172 .0017 .00240 .00240 0 0 0
	O .03401 .04901 .65278 .344 .0042 .0057 .0033 .0013 -.0013 -.0004
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	Almandine
	Geiger C A, Armbruster T, Lager G A, Jiang K, Lottermoser W, Amthauer G
	Physics and Chemistry of Minerals 19 (1992) 121-126
	A combined temperature dependent 57Fe Mossbauer and single crystal
	X-ray diffraction study of synthetic almandine: evidence for the
	Gol'danskii-Karyagin Effect
	Sample: T = 293 K (B)
	11.525 11.525 11.525 90 90 90 Ia-3d
	atom x y z Biso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
	Fe 0 .25 .125 .434 .00714 .00714 .00222 .00085 0 0
	Al 0 0 0 .177 .00224 .00224 .00224 .0000 .0000 .0000
	Si .375 0 .25 .153 .0014 .00219 .00219 0 0 0
	O .03400 .04905 .65283 .306 .0034 .0052 .0030 .0012 -.0014 -.0001
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	Almandine
	Geiger C A, Armbruster T, Lager G A, Jiang K, Lottermoser W, Amthauer G
	Physics and Chemistry of Minerals 19 (1992) 121-126
	A combined temperature dependent 57Fe Mossbauer and single crystal
	X-ray diffraction study of synthetic almandine: evidence for the
	Gol'danskii-Karyagin Effect
	Sample: T = 420 K
	11.538 11.538 11.538 90 90 90 Ia-3d
	atom x y z Biso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
	Fe 0 .25 .125 .681 .01089 .01089 .00409 .00130 0 0
	Al 0 0 0 .281 .00356 .00356 .00356 .00008 .00008 .00008
	Si .375 0 .25 .254 .00237 .00349 .00349 0 0 0
	O .03413 .04887 .65279 .473 .0059 .0076 .0044 .0012 -.0016 -.0002
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	Almandine
	Geiger C A, Armbruster T, Lager G A, Jiang K, Lottermoser W, Amthauer G
	Physics and Chemistry of Minerals 19 (1992) 121-126
	A combined temperature dependent 57Fe Mossbauer and single crystal
	X-ray diffraction study of synthetic almandine: evidence for the
	Gol'danskii-Karyagin Effect
	Sample: T = 500 K
	11.546 11.546 11.546 90 90 90 Ia-3d
	atom x y z Biso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
	Fe 0 .25 .125 .837 .01331 .01331 .00518 .00148 0 0
	Al 0 0 0 .357 .00452 .00452 .00452 .00007 .00007 .00007
	Si .375 0 .25 .314 .0033 .00430 .00430 0 0 0
	O .03406 .04870 .65280 .559 .0066 .0094 .0053 .0014 -.0018 -.0002
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	Barbosalite
	Redhammer G J, Tippelt G, Roth G, Lottermoser W, Amthauer G
	Physics and Chemistry of Minerals 27 (2000) 419-429
	Structure and Mossbauer spectroscopy of barbosalite Fe2+Fe3+2(PO4)2(OH)2
	between 80 K and 300 K
	Sample: T = 298 K
	7.3294 7.4921 7.4148 90 118.43 90 P2_1/n
	atom x y z Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
	P .9973 .6147 .2440 .003 .002 .003 .003 .000 .002 .000
	Fe2+ 0 0 0 .006 .004 .006 .006 .000 .002 -.001
	Fe3+ .2757 .7318 .0069 .004 .003 .004 .004 -.001 .002 .000
	O1 .8046 .5037 .1093 .009 .005 .007 .012 -.001 .002 -.002
	O2 .9494 .7379 .3790 .010 .009 .013 .011 -.002 .009 -.005
	O3 .1794 .4880 .3749 .007 .004 .006 .010 .001 .001 .004
	O5 .0642 .7315 .1138 .008 .010 .007 .012 .003 .010 .003
	O6 .5231 .6349 .2604 .006 .005 .007 .004 .002 .002 -.001
	H .566 .568 .260 .022
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	Barbosalite
	Redhammer G J, Tippelt G, Roth G, Lottermoser W, Amthauer G
	Physics and Chemistry of Minerals 27 (2000) 419-429
	Structure and Mossbauer spectroscopy of barbosalite Fe2+Fe3+2(PO4)2(OH)2
	between 80 K and 300 K
	Sample: T = 110 K
	7.3065 7.5026 7.4105 90 118.49 90 P2_1/n
	atom x y z Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
	P .9958 .6136 .2430 .002 .002 .002 .002 .000 .000 .000
	Fe2+ 0 0 0 .003 .002 .003 .002 .000 .000 -.001
	Fe3+ .2752 .7327 .0076 .002 .002 .003 .001 .000 .000 .000
	O1 .8017 .5034 .1096 .004 .003 .004 .004 -.001 .000 -.002
	O2 .9517 .7351 .3816 .005 .004 .006 .004 -.001 .002 -.003
	O3 .1794 .4867 .3711 .004 .002 .005 .005 .001 .000 .002
	O5 .0609 .7304 .1112 .004 .006 .004 .004 .002 .003 .001
	O6 .5236 .6351 .2603 .003 .002 .004 .003 .001 .001 .000
	H .574 .567 .211 .03
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	LiFeSi2O6
	Redhammer G J, Roth G, Paulus W, Andre G, Lottermoser W,
	Amthauer G, Treutmann W, Koppelhuber-Bitschnau B
	Physics and Chemistry of Minerals 28 (2001) 337-346
	The crystal and magnetic structure of Li-aegirine LiFeSi2O6:
	a temperature-dependent study
	Sample: T = 100 K
	Pyroxene
	9.6223 8.6638 5.2655 90 109.95 90 P2_1/c
	atom x y z Uiso
	Li .2504 .0090 .2367 .0009
	Fe .25022 .64788 .23528 .0006
	SiA .04779 .33899 .2776 .0007
	SiB .54862 .83874 .2527 .0007
	O1A .8673 .3327 .1636 .0023
	O1B .3674 .8347 .1351 .0022
	O2A .1160 .5086 .3123 .0032
	O2B .6215 .0032 .3537 .0033
	O3A .1085 .2667 .5821 .0030
	O3B .6050 .7232 .5120 .0028
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	LiFeSi2O6
	Redhammer G J, Roth G, Paulus W, Andre G, Lottermoser W,
	Amthauer G, Treutmann W, Koppelhuber-Bitschnau B
	Physics and Chemistry of Minerals 28 (2001) 337-346
	The crystal and magnetic structure of Li-aegirine LiFeSi2O6:
	a temperature-dependent study
	Sample: T = 200 K
	Pyroxene
	9.635 8.665 5.275 90 110.0 90 P2_1/c
	atom x y z Uiso
	Li .2505 .0097 .2395 .0072
	Fe .25020 .64794 .23841 .0013
	SiA .04739 .33888 .27481 .0013
	SiB .54760 .83922 .25575 .0011
	O1A .8668 .3331 .1602 .0025
	O1B .3668 .8350 .1384 .0027
	O2A .1158 .5087 .3145 .0047
	O2B .6199 .0052 .3473 .0044
	O3A .1080 .2637 .5775 .0042
	O3B .6049 .7298 .5219 .0045
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	LiFeSi2O6
	Redhammer G J, Roth G, Paulus W, Andre G, Lottermoser W,
	Amthauer G, Treutmann W, Koppelhuber-Bitschnau B
	Physics and Chemistry of Minerals 28 (2001) 337-346
	The crystal and magnetic structure of Li-aegirine LiFeSi2O6:
	a temperature-dependent study
	Sample: T = 298 K
	Pyroxene
	9.684 8.661 5.292 90 110.12 90 C2/c
	atom x y z Uiso
	Li 0 .2624 .25 .0106
	Fe 0 .89832 .25 .0029
	Si .29616 .08948 .26580 .0012
	O1 .1159 .0848 .1496 .0057
	O2 .3665 .2585 .3255 .0092
	O3 .3557 -.0011 .0549 .0098
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	Fayalite
	Lottermoser W, Steiner K, Grodzicki M, Jiang K, Scharfetter G, Bats J W,
	Redhammer G J, Treutmann W, Hosoya S, Amthauer G
	Physics and Chemistry of Minerals 29 (2002) 112-121
	The electric field gradient in synthetic fayalite alpha-Fe2SiO4
	at moderate temperatures
	Sample: T = 153 K
	10.4597 6.0818 4.8150 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)
	Fe1 0 0 0 .0042 .0053 .0035 .0038 -.0008 .0001 -.0003
	Fe2 .28003 .25 .98599 .0040 .0039 .0032 .0050 0 .0000 0
	Si .09745 .25 .43085 .0035 .0038 .0031 .0037 0 .0002 0
	O1 .09174 .25 .76800 .0051 .0060 .0050 .0042 0 .0003 0
	O2 -.04688 .25 .29110 .0049 .0040 .0050 .0057 0 -.0001 0
	O3 .16580 .03601 .28842 .0053 .0062 .0039 .0059 .0010 .0002 -.0004
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	Chrysoberyl
	Weber S U, Grodzicki M, Lottermoser W, Redhammer G J, Tippelt G, Ponahlo J, Amthauer G
	Physics and Chemistry of Minerals 34 (2007) 507-515
	57Fe Mossbauer spectroscopy, X-ray single-crystal diffractometry, and
	electronic structure calculations on natural alexandrite
	Locality: Malyshevo near Terem Tschanka, Sverdlovsk, Ural, Russia
	Note: changed O1(z) from .788822 to .78822
	9.4082 5.4790 4.4288 90 90 90 Pnma
	atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
	Al1 0 0 0 .00349 .00388 .00286 .00346 -.00037 .00006 0
	Al2 .27282 .25 -.00503 .98 .00355 .00335 .00364 .00366 0 -.00008 0
	Cr2 .27282 .25 -.00503 .02 .00355 .00335 .00364 .00366 0 -.00008 0
	Be .09289 .25 .4336 .00530 .0063 .0054 .0042 0 .0000 0
	O1 .09022 .25 .78822 .00332 .00397 .00339 .00260 0 -.00010 0
	O2 .43316 .25 .24167 .00370 .00366 .00387 .00365 0 -.00041 0
	O3 .16324 .01554 .25728 .00401 .00425 .00392 .00387 .00030 -.00029 .00031
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	NaCrGe2O6
	Redhammer G J, Roth G, Amthauer G
	Acta Crystallographica C64 (2008) 97-102
	Chromium-based clinopyroxene-type germanates NaCrGe2O6 and LiCrGe2O6 at 298 K
	Note: pyroxene structure
	9.9151 8.8441 5.4595 90 107.548 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)
	Na .5 .1976 .75 .0148 .0171 .0110 .0140 0 .0012 0
	Cr .5 .41226 .25 .00588 .0059 .0053 .0064 0 .0019 0
	Ge .29050 .09627 .22762 .00649 .0061 .0064 .0068 -.00074 .00184 -.00032
	O1 .1055 .0813 .1284 .0073 .0059 .0083 .0072 -.0009 .0014 .0001
	O2 .3597 .2738 .3085 .0111 .0116 .0080 .0140 -.0041 .0042 -.0017
	O3 .3629 .0127 .0069 .0108 .0093 .0137 .0095 -.0003 .0031 -.0041
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	LiCrGe2O6
	Redhammer G J, Roth G, Amthauer G
	Acta Crystallographica C64 (2008) 97-102
	Chromium-based clinopyroxene-type germanates NaCrGe2O6 and LiCrGe2O6 at 298 K
	Note: pyroxene structure
	9.7989 8.7190 5.3410 90 108.905 90 P2_1/c
	atom x y z Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
	Li1 .2571 .4859 .7210 .0173 .017 .014 .020 .001 .004 .000
	Cr1 .25128 .65992 .21270 .00447 .0052 .0043 .0040 -.00009 .0017 .00018
	Ge1A .04680 .34443 .27339 .00566 .0060 .0059 .0051 -.00082 .00172 -.00021
	Ge1B .55421 .84164 .22963 .00545 .0061 .0056 .0044 -.00078 .00129 -.00029
	O1A -.1427 .3325 .1732 .0060 .0040 .0076 .0056 -.0015 .0005 -.0001
	O2A .1142 .5259 .2830 .0124 .0139 .0090 .0166 -.0042 .0081 -.0021
	O3A .1176 .2906 .6079 .0091 .0107 .0115 .0048 -.0015 .0020 .0025
	O1B .3641 .8321 .1050 .0071 .0068 .0079 .0059 -.0021 .0011 .0006
	O2B .6308 1.0072 .3861 .0087 .0109 .0086 .0068 -.0041 .0033 -.0017
	O3B .6129 .6891 .4552 .0081 .0097 .0087 .0066 .0027 .0037 .0037
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