Andesine
	FitzGerald J D, Parise J B, Mackinnon I D R
	American Mineralogist 71 (1986) 1399-1408
	Average structure of an An48 plagioclase from the Hogarth Ranges
	Sample: Neutron data
	_database_code_amcsd 0001052
	8.179 12.880 7.112 93.44 116.21 90.23 C-1
	atom x y z occ B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3)
	CaM' .26809 -.01884 .16802 .15 .00680 .00790 .01366 -.00217 .00509 -.00404
	NaM' .26809 -.01884 .16802 .29 .00680 .00790 .01366 -.00217 .00509 -.00404
	CaM" .27180 .02701 .10219 .33 .00547 .00528 .01478 .00176 .00160 -.00342
	NaM" .27180 .02701 .10219 .23 .00547 .00528 .01478 .00176 .00160 -.00342
	AlT1o .00694 .16420 .21481 .51 .00462 .00183 .00479 -.00035 .00210 .00029
	SiT1o .00694 .16420 .21481 .49 .00462 .00183 .00489 -.00035 .00210 .00029
	AlT1m .00346 .81651 .23115 .32 .00474 .00192 .00473 .00094 .00214 .00029
	SiT1m .00346 .81651 .23115 .68 .00474 .00192 .00473 .00094 .00214 .00029
	AlT2o .68601 .10893 .31813 .32 .00417 .00151 .00607 .00033 .00195 .00025
	SiT2o .68601 .10893 .31813 .68 .00417 .00151 .00607 .00033 .00195 .00025
	AlT2m .68193 .87892 .35638 .32 .00403 .00156 .00570 .00028 .00199 .00044
	SiT2m .68193 .87892 .35638 .68 .00403 .00156 .00570 .00028 .00199 .00044
	OA1 .00387 .13025 .98101 .01141 .00352 .00750 .00086 .00582 .00103
	OA2 .58279 .99186 .27868 .00564 .00183 .00930 .00010 .00270 .00075
	OBo .81405 .10547 .19149 .00830 .00268 .01365 -.00045 .00646 -.00007
	OBm .81627 .85251 .24428 .00829 .00361 .01864 .00081 .00777 -.00067
	OCo .01490 .29097 .27964 .00764 .00272 .01135 -.00057 .00411 .00040
	OCm .01466 .68761 .21573 .00757 .00288 .00920 .00166 .00194 -.00009
	ODo .19785 .10857 .38416 .00762 .00284 .00749 .00036 .00127 .00069
	ODm .18964 .86653 .42901 .00770 .00321 .00970 .00036 .00004 -.00069
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	Andesine
	FitzGerald J D, Parise J B, Mackinnon I D R
	American Mineralogist 71 (1986) 1399-1408
	Average structure of an An48 plagioclase from the Hogarth Ranges
	Sample: X-ray data
	_database_code_amcsd 0001053
	8.179 12.880 7.112 93.44 116.21 90.23 C-1
	atom x y z occ B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3)
	CaM' .26775 -.01756 .16714 .15 .00417 .00628 .01081 -.00175 .00347 -.00391
	NaM' .26775 -.01756 .16714 .29 .00417 .00628 .01081 -.00175 .00347 -.00391
	CaM" .27167 .02751 .10131 .33 .00447 .00411 .01173 .00130 .00070 -.00267
	NaM" .27167 .02751 .10131 .23 .00447 .00411 .01173 .00130 .00070 -.00267
	AlT1o .00676 .16413 .21481 .51 .00396 .00154 .00416 -.00046 .00166 .00030
	SiT1o .00676 .16413 .21481 .49 .00396 .00154 .00416 -.00046 .00166 .00030
	AlT1m .00323 .81648 .23087 .32 .00407 .00166 .00392 .00077 .00170 .00027
	SiT1m .00323 .81648 .23087 .68 .00407 .00166 .00392 .00077 .00170 .00027
	AlT2o .68625 .10900 .31833 .32 .00353 .00117 .00546 .00010 .00147 .00015
	SiT2o .68625 .10900 .31833 .68 .00353 .00117 .00546 .00010 .00147 .00015
	AlT2m .68191 .87882 .35629 .32 .00351 .00118 .00528 .00016 .00156 .00050
	SiT2m .68191 .87882 .35629 .68 .00351 .00118 .00528 .00016 .00156 .00050
	OA1 .00424 .13009 .98124 .01112 .00310 .00719 .00074 .00562 .00104
	OA2 .58250 .99185 .27843 .00501 .00159 .00872 .00000 .00207 .00069
	OBo .81416 .10547 .19152 .00778 .00221 .01357 -.00045 .00606 -.00002
	OBm .81622 .85266 .24473 .00789 .00298 .01803 .00057 .00713 -.00073
	OCo .01478 .29124 .27976 .00696 .00244 .01057 -.00072 .00370 .00036
	OCm .01469 .68743 .21517 .00718 .00254 .00847 .00144 .00148 -.00022
	ODo .19740 .10866 .38381 .00689 .00242 .00725 .00029 .00076 .00068
	ODm .18965 .86665 .42927 .00681 .00279 .00948 .00031 -.00037 -.00061
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	Phase-B-superhydrous
	Pacalo R E G, Parise J B
	American Mineralogist 77 (1992) 681-684
	Crystal structure of superhydrous B, a hydrous magnesium silicate synthesized at
	1400 C and 20 GPa
	_database_code_amcsd 0001483
	5.0894 13.968 8.6956 90 90 90 Pnnm
	atom x y z Biso
	Si1 .5 0 0 0.35
	Si2 .48601 .37652 0 0.29
	Mg1 .16941 .17351 0 0.54
	Mg2 .15831 .32346 .32380 0.53
	Mg3 .5 .5 .32127 0.40
	Mg4 .5 0 .34189 0.43
	O1 .33221 .41318 .15612 0.46
	O2 .49309 .25923 0 0.43
	O3 .79141 .41450 0 0.47
	O4 .35640 .07307 .14464 0.41
	Oh5 -.01745 .25185 .15920 0.61
	O6 .19568 -.07921 0 0.51
	H1 -.0769 .3026 .1085 4.3
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	Brucite
	Parise J B, Leinenweber K, Weidner D J, Tan K, Von Dreele R B
	American Mineralogist 79 (1994) 193-196
	Pressure-induced H bonding: Neutron diffraction study of brucite, Mg(OD)2, to
	9.3 GPa
	P = 0.4 GPa
	_database_code_amcsd 0001637
	3.1382 3.1382 4.713 90 90 120 P-3m1
	atom x y z occ Uiso
	Mg 0 0 0 .005
	O 1/3 2/3 .214 .005
	D .367 .734 .412 .333 .017
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	Brucite
	Parise J B, Leinenweber K, Weidner D J, Tan K, Von Dreele R B
	American Mineralogist 79 (1994) 193-196
	Pressure-induced H bonding: Neutron diffraction study of brucite, Mg(OD)2, to
	9.3 GPa
	P = 1.9 GPa
	_database_code_amcsd 0001638
	3.1167 3.1167 4.630 90 90 120 P-3m1
	atom x y z occ Uiso
	Mg 0 0 0 .007
	O 1/3 2/3 .219 .007
	D .373 .746 .417 .333 .013
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	Brucite
	Parise J B, Leinenweber K, Weidner D J, Tan K, Von Dreele R B
	American Mineralogist 79 (1994) 193-196
	Pressure-induced H bonding: Neutron diffraction study of brucite, Mg(OD)2, to
	9.3 GPa
	P = 5.4 GPa
	_database_code_amcsd 0001639
	3.0728 3.0728 4.496 90 90 120 P-3m1
	atom x y z occ Uiso
	Mg 0 0 0 .010
	O 1/3 2/3 .229 .010
	D .389 .778 .435 .333 .012
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	Brucite
	Parise J B, Leinenweber K, Weidner D J, Tan K, Von Dreele R B
	American Mineralogist 79 (1994) 193-196
	Pressure-induced H bonding: Neutron diffraction study of brucite, Mg(OD)2, to
	9.3 GPa
	P = 9.3 GPa
	_database_code_amcsd 0001640
	3.0365 3.0365 4.403 90 90 120 P-3m1
	atom x y z occ Uiso
	Mg 0 0 0 .010
	O 1/3 2/3 .232 .010
	D .402 .804 .449 .333 .010
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	Topaz
	Northrup P A, Leinenweber K, Parise J B
	American Mineralogist 79 (1994) 401-404
	The location of H in the high-pressure synthetic Al2SiO4(OH)2 topaz analogue
	Sample fluor-topaz from a Mexican rhyolite
	_database_code_amcsd 0001642
	4.652 8.801 8.404 90 90 90 Pbnm
	atom x y z Biso
	Al .90303 .13090 .08283 .34
	Si .39723 .94035 .25 .29
	O1 .7036 .0321 .25 .38
	O2 .4577 .7560 .25 .39
	O3 .2102 .9892 .0924 .37
	F .5982 .2525 .0561 .52
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	Topaz
	Northrup P A, Leinenweber K, Parise J B
	American Mineralogist 79 (1994) 401-404
	The location of H in the high-pressure synthetic Al2SiO4(OH)2 topaz analogue
	Sample OH synthetic
	_database_code_amcsd 0001643
	4.7203 8.9207 8.4189 90 90 90 Pbnm
	atom x y z occ Biso
	Al .90499 .13210 .07984 .33
	Si .40189 .94045 .25 .29
	O1 .7104 .0262 .25 .38
	O2 .4439 .7561 .25 .36
	O3 .2141 .9929 .0943 .38
	Oh .5906 .2507 .0659 .52
	H1 .443 .199 .088 .5 2.7
	H2 .607 .281 .151 .5 7.1
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	Neighborite
	Zhao Y S, Parise J B, Wang Y, Kusaba K, Vaughan M T, Weidner D J,
	Kikegawa T, Chen J, Shimomura O
	American Mineralogist 79 (1994) 615-621
	High-pressure crystal chemistry of neighborite, NaMgF3: an angle-dispersive
	diffraction study using monochromatic synchrotron X-radiation
	P = room pressure
	_database_code_amcsd 0001664
	5.3603 5.4884 7.666 90 90 90 Pbnm
	atom x y z Uiso
	Na .9851 .0455 .25 .042
	Mg 0 .5 0 .026
	F1 .088 .474 .25 .033
	F2 .7022 .2946 .0480 .032
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	Neighborite
	Zhao Y S, Parise J B, Wang Y, Kusaba K, Vaughan M T, Weidner D J,
	Kikegawa T, Chen J, Shimomura O
	American Mineralogist 79 (1994) 615-621
	High-pressure crystal chemistry of neighborite, NaMgF3: an angle-dispersive
	diffraction study using monochromatic synchrotron X-radiation
	P = 4.9 GPa
	_database_code_amcsd 0001665
	5.2386 5.3796 7.5052 90 90 90 Pbnm
	atom x y z Uiso
	Na .9824 .0473 .25 .046
	Mg 0 .5 0 .034
	F1 .097 .469 .25 .040
	F2 .7006 .2970 .0498 .031
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	Neighborite
	Zhao Y S, Parise J B, Wang Y, Kusaba K, Vaughan M T, Weidner D J,
	Kikegawa T, Chen J, Shimomura O
	American Mineralogist 79 (1994) 615-621
	High-pressure crystal chemistry of neighborite, NaMgF3: an angle-dispersive
	diffraction study using monochromatic synchrotron X-radiation
	P = room pressure following decompression
	_database_code_amcsd 0001666
	5.3609 5.4828 7.667 90 90 90 Pbnm
	atom x y z Uiso
	Na .9860 .0422 .25 .041
	Mg 0 .5 0 .031
	F1 .0912 .4711 .25 .035
	F2 .7052 .2943 .0455 .027
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	Na1.8Ca1.1Si6O14
	Gasparik T, Parise J B, Eiben B A, Hriljac J A
	American Mineralogist 80 (1995) 1269-1276
	Stability and structure of a new high-pressure silicate, Na1.8Ca1.1Si6O14
	Sample: data collected on a diffractometer
	Note: U(2,3) for Si2, Na/Ca altered to match symmetry constraints.
	_database_code_amcsd 0001761
	7.903 7.903 4.595 90 90 120 P321
	atom x y z occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
	Si1 2/3 1/3 .4899 .0055 .0055 .0056 .00275 0 0
	Si2 .74751 .74751 .5 .0050 .0050 .0040 .0025 -.0003 .0003
	Si3 0 0 0 .0054 .0054 .0033 .0027 0 0
	Na .41485 .41485 0 .6 .0107 .0107 .0093 .0040 .0005 -.0005
	Ca .41485 .41485 0 .37 .0107 .0107 .0093 .0040 .0005 -.0005
	O1 .7021 .5394 .3505 .0178 .0067 .0081 .0065 -.0027 -.0011
	O2 2/3 1/3 .8288 .0206 .0206 .0059 .0103 0 0
	O3 .8963 .7899 .7684 .0073 .0069 .0053 .0039 -.0021 -.0011
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	Na1.8Ca1.1Si6O14
	Gasparik T, Parise J B, Eiben B A, Hriljac J A
	American Mineralogist 80 (1995) 1269-1276
	Stability and structure of a new high-pressure silicate, Na1.8Ca1.1Si6O14
	Sample: data collected on an image plate
	Note: U(2,3) for Si2, Na/Ca altered to match symmetry constraints.
	_database_code_amcsd 0001762
	7.903 7.903 4.595 90 90 120 P321
	atom x y z occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
	Si1 2/3 1/3 .4901 .0039 .0039 .0048 .00195 0 0
	Si2 .74762 .74762 .5 .0031 .0031 .0032 .0013 -.0002 .0002
	Si3 0 0 0 .0034 .0034 .0027 .0017 0 0
	Na .41495 .41495 0 .6 .0083 .0083 .0088 .0028 .0005 -.0005
	Ca .41495 .41495 0 .37 .0083 .0083 .0088 .0028 .0005 -.0005
	O1 .7018 .5393 .3504 .0164 .0049 .0077 .0054 -.0034 -.0007
	O2 2/3 1/3 .8295 .0194 .0194 .0053 .0097 0 0
	O3 .8961 .7899 .7679 .0053 .0049 .0047 .0023 -.0017 -.0011
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	Liebenbergite
	Chen J, Li R, Parise J B, Weidner D J
	American Mineralogist 81 (1996) 1519-1522
	Pressure-induced ordering in (Ni,Mg)2SiO4 olivine
	Sample: Room pressure, 23 C, (800 C quenched)
	_database_code_amcsd 0001846
	4.7362 10.1682 5.9401 90 90 90 Pbnm
	atom x y z occ Uiso
	Ni1 0 0 0 .742 .015
	Mg1 0 0 0 .258 .015
	Ni2 .9898 .2752 .25 .258 .015
	Mg2 .9898 .2752 .25 .742 .015
	Si .4256 .0932 .25 .017
	O1 .7719 .0916 .25 .009
	O2 .2208 .4447 .25 .009
	O3 .2768 .1640 .0319 .009
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	Liebenbergite
	Chen J, Li R, Parise J B, Weidner D J
	American Mineralogist 81 (1996) 1519-1522
	Pressure-induced ordering in (Ni,Mg)2SiO4 olivine
	Sample: 4 GPa and 800 C, 40 min
	_database_code_amcsd 0001847
	4.7325 10.1454 5.9313 90 90 90 Pbnm
	atom x y z occ Uiso
	Ni1 0 0 0 .754 .017
	Mg1 0 0 0 .246 .017
	Ni2 .9873 .2760 .25 .246 .017
	Mg2 .9873 .2760 .25 .754 .017
	Si .4268 .0940 .25 .011
	O1 .7719 .0884 .25 .007
	O2 .2254 .4469 .25 .007
	O3 .2814 .1613 .0346 .007
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	Liebenbergite
	Chen J, Li R, Parise J B, Weidner D J
	American Mineralogist 81 (1996) 1519-1522
	Pressure-induced ordering in (Ni,Mg)2SiO4 olivine
	Sample: 4 GPa and 800 C, 63 min
	_database_code_amcsd 0001848
	4.7330 10.1452 5.9303 90 90 90 Pbnm
	atom x y z occ Uiso
	Ni1 0 0 0 .757 .017
	Mg1 0 0 0 .243 .017
	Ni2 .9879 .2757 .25 .243 .017
	Mg2 .9879 .2757 .25 .757 .017
	Si .4269 .0945 .25 .013
	O1 .7722 .0885 .25 .004
	O2 .2235 .4442 .25 .004
	O3 .2796 .1636 .0343 .004
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	Liebenbergite
	Chen J, Li R, Parise J B, Weidner D J
	American Mineralogist 81 (1996) 1519-1522
	Pressure-induced ordering in (Ni,Mg)2SiO4 olivine
	Sample: 4 GPa and 800 C, 109 min
	_database_code_amcsd 0001849
	4.7322 10.1453 5.9309 90 90 90 Pbnm
	atom x y z occ Uiso
	Ni1 0 0 0 .762 .016
	Mg1 0 0 0 .238 .016
	Ni2 .9892 .2762 .25 .238 .016
	Mg2 .9892 .2762 .25 .762 .016
	Si .4260 .0939 .25 .017
	O1 .7687 .0890 .25 .010
	O2 .2259 .4450 .25 .010
	O3 .2804 .1626 .0326 .010
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	Ca2TiSiO6
	Leinenweber K, Parise J B
	American Mineralogist 82 (1997) 475-478
	Rietveld refinement of Ca2TiSiO6 perovskite
	_database_code_amcsd 0001897
	7.4105 7.4105 7.4105 90 90 90 Fm-3m
	atom x y z Uiso
	Ca .25 .25 .25 .0056
	Ti .5 .5 .5 .0056
	Si 0 0 0 .0056
	O .2372 0 0 .0254
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	Aenigmatite
	Gasparik T, Parise J B, Reeder R J, Young V G, Wilford W S
	American Mineralogist 84 (1999) 257-266
	Composition, stability, and structure of a new member of the aenigmatite group,
	Na2Mg4+xFe2-2xSi6+xO20, synthesized at 13-14 GPa
	_database_code_amcsd 0002100
	10.328 10.724 8.805 105.15 96.85 125.47 P-1
	atom x y z occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
	Mg1 0 0 .5 .689 .012 .009 .015 .008 -.003 -.001
	Si1 0 0 .5 .060 .012 .009 .015 .008 -.003 -.001
	Fe1 0 0 .5 .251 .012 .009 .015 .008 -.003 -.001
	Mg2 0 .5 0 .646 .010 .013 .014 .005 .004 .000
	Si2 0 .5 0 .056 .010 .013 .014 .005 .004 .000
	Fe2 0 .5 0 .298 .010 .013 .014 .005 .004 .000
	Mg3 .3139 .8489 .1780 .699 .012 .011 .010 .008 .005 .005
	Si3 .3139 .8489 .1780 .061 .012 .011 .010 .008 .005 .005
	Fe3 .3139 .8489 .1780 .240 .012 .011 .010 .008 .005 .005
	Mg4 .7687 .8191 .1508 .724 .008 .008 .007 .005 .002 .002
	Si4 .7687 .8191 .1508 .063 .008 .008 .007 .005 .002 .002
	Fe4 .7687 .8191 .1508 .213 .008 .008 .007 .005 .002 .002
	Mg5 .0949 .9394 .0559 .765 .009 .015 .013 .007 .006 .007
	Si5 .0949 .9394 .0559 .066 .009 .015 .013 .007 .006 .007
	Fe5 .0949 .9394 .0559 .169 .009 .015 .013 .007 .006 .007
	Mg6 .5959 .9422 .0646 .728 .009 .011 .007 .006 .005 .005
	Si6 .5959 .9422 .0646 .063 .009 .011 .007 .006 .005 .005
	Fe6 .5959 .9422 .0646 .209 .009 .011 .007 .006 .005 .005
	Mg7 .9920 .7350 .2649 .742 .007 .007 .008 .005 .000 .000
	Si7 .9920 .7350 .2649 .064 .007 .007 .008 .005 .000 .000
	Fe7 .9920 .7350 .2649 .194 .007 .007 .008 .005 .000 .000
	Si1 .4767 .2328 .3320 .008 .010 .004 .006 .003 .004
	Si2 .9836 .2339 .3451 .009 .011 .008 .007 .004 .006
	Si3 .7910 .3428 .2402 .007 .011 .003 .006 .003 .003
	Si4 .2793 .3399 .2254 .007 .008 .004 .005 .003 .003
	Si5 .6497 .9493 .4436 .008 .006 .008 .004 .003 .004
	Si6 .3549 .5602 .0458 .008 .005 .007 .004 .002 .002
	Na1 .2093 .6344 .3911 .013 .011 .014 .006 .001 .005
	Na2 .6621 .6118 .3698 .011 .014 .020 .008 .006 .010
	O1 .3555 .0650 .1628 .007 .009 .010 .005 .006 .007
	O2 .8600 .0659 .1743 .007 .011 .016 .007 .004 .007
	O3 .5595 .9605 .2915 .006 .012 .008 .005 .000 .004
	O4 .0255 .9357 .2693 .024 .030 .010 .020 .000 .003
	O5 .2314 .8718 .3902 .010 .004 .006 .006 .002 .001
	O6 .7486 .8827 .3901 .010 .005 .011 .005 .003 .004
	O7 .4926 .1955 .4984 .007 .013 .009 .006 .005 .005
	O8 .9556 .7774 .4830 .011 .014 .017 .005 -.002 .009
	O9 .8970 .3218 .3701 .013 .014 .012 .010 .004 .001
	O10 .4029 .3363 .3533 .009 .009 .007 .006 .005 .003
	O11 .6588 .1729 .0694 .011 .005 .005 .004 .001 -.002
	O12 .1538 .1675 .0617 .011 .005 .006 .003 .000 -.002
	O13 .5289 .7104 .0353 .013 .006 .007 .006 .004 .001
	O14 .0605 .7288 .0654 .006 .011 .025 .007 .001 .004
	O15 .2426 .6133 .1125 .008 .010 .007 .007 -.001 .000
	O16 .7512 .6099 .1283 .013 .007 .014 .003 .004 -.002
	O17 .4034 .5015 .1889 .008 .005 .009 .003 .004 .002
	O18 .9347 .5112 .2243 .007 .018 .011 .007 .003 .010
	O19 .1664 .3696 .3195 .007 .004 .013 .002 .005 .003
	O20 .6738 .3666 .3372 .005 .007 .005 .002 .003 .000
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	Fe(OH)2
	Parise J B, Marshall W G, Smith R I, Lutz H D, Moller H,
	American Mineralogist 85 (2000) 189-193
	The nuclear and magnetic structure of "white rust"-Fe(OH0.86D0.14)2
	Sample: T = 10 K
	_database_code_amcsd 0002343
	3.25919 3.25919 4.5765 90 90 120 P-3m1
	atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
	H 1/3 2/3 .4202 .857 .0413 .0413 .028 .0207 0 0
	Fe 0 0 0 .0022
	O 1/3 2/3 .2234 .0032
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	Fe(OH)2
	Parise J B, Marshall W G, Smith R I, Lutz H D, Moller H,
	American Mineralogist 85 (2000) 189-193
	The nuclear and magnetic structure of "white rust"-Fe(OH0.86D0.14)2
	Sample: T = 150 K
	_database_code_amcsd 0002344
	3.26238 3.26238 4.5822 90 90 120 P-3m1
	atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
	H 1/3 2/3 .4129 .863 .0437 .0437 .040 .0218 0 0
	Fe 0 0 0 .0039
	O 1/3 2/3 .2226 .0045
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	Fe(OH)2
	Parise J B, Marshall W G, Smith R I, Lutz H D, Moller H,
	American Mineralogist 85 (2000) 189-193
	The nuclear and magnetic structure of "white rust"-Fe(OH0.86D0.14)2
	Sample: T = 300 K
	_database_code_amcsd 0002345
	3.26515 3.26515 4.6013 90 90 120 P-3m1
	atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
	H 1/3 2/3 .4111 .864 .0532 .0532 .039 .0266 0 0
	Fe 0 0 0 .0073
	O 1/3 2/3 .2213 .0068
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	[K,Na].9[Mg,Fe]2[Mg,Fe,Al,Si]6O12
	Gasparik T, Tripathi A, Parise J B
	American Mineralogist 85 (2000) 613-618
	Structure of a new Al-rich phase, [K,Na].9[Mg,Fe]2[Mg,Fe,Al,Si]6O12,
	synthesized at 24 GPa
	_database_code_amcsd 0002429
	8.830 8.830 2.779 90 90 120 P6_3/m
	atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
	Mg1 -.3447 .0100 .75 .155 .006 .006 .006 .002 0 0
	Fe1 -.3447 .0100 .75 .05 .006 .006 .006 .002 0 0
	Al1 -.3447 .0100 .75 .435 .006 .006 .006 .002 0 0
	Si1 -.3447 .0100 .75 .35 .006 .006 .006 .002 0 0
	Ca2 1/3 2/3 .25 .02 .011 .011 .008 .006 0 0
	Mg2 1/3 2/3 .25 .83 .011 .011 .008 .006 0 0
	Fe2 1/3 2/3 .25 .15 .011 .011 .008 .006 0 0
	K3 0 0 .8663 .14 .010
	Na3 0 0 .8663 .08 .010
	O1 .1281 .5298 .75 .010 .013 .015 .005 0 0
	O2 -.1116 .2052 .75 .017 .021 .019 .011 0 0
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	Ca4Fe1.5Al17.67O32
	Kahlenberg V, Shaw C S J, Parise J B
	American Mineralogist 86 (2001) 1477-1482
	Crystal structure analysis of synthetic Ca4Fe1.5Al17.67O32: A high pressure,
	spinel-related phase
	_database_code_amcsd 0002743
	20.1847 20.1847 5.6203 90 90 90 I-42d
	atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
	Ca .62758 .02238 .1603 .014 .0152 .0115 .0152 .0014 .0006 .0000
	FeT1 .70346 .25 5/8 .520 .011 .0117 .0113 .0103 0 0 .0000
	AlT1 .70346 .25 5/8 .480 .011 .0117 .0113 .0103 0 0 .0000
	FeT2 1/2 0 3/4 .093 .011 .0108 .0108 .0112 0 0 0
	AlT2 1/2 0 3/4 .907 .011 .0108 .0108 .0112 0 0 0
	AlT3 .61548 .89541 .8716 .009 .0089 .0086 .0089 .0000 -.0006 .0005
	AlM1 .64970 .17895 .1285 .009 .0092 .0089 .0083 .0007 -.0002 .0005
	AlM2 3/4 .10496 3/8 .009 .0097 .0089 .0075 0 .0010 0
	FeM3 .74450 .95239 .6261 .054 .010 .0107 .0105 .0087 -.0007 -.0005 .0003
	AlM3 .74450 .95239 .6261 .946 .010 .0107 .0105 .0087 -.0007 -.0005 .0003
	FeM4 3/4 .10201 7/8 .076 .010 .0104 .0108 .0087 0 .0002 0
	AlM4 3/4 .10201 7/8 .924 .010 .0104 .0108 .0087 0 .0002 0
	O1 .6860 .9427 .3682 .010 .0102 .0102 .0113 -.0005 -.0015 -.0001
	O2 .7528 .0441 .6211 .010 .0105 .0099 .0096 .0004 -.0013 -.0008
	O3 .6865 .9467 .8822 .010 .0112 .0104 .0102 -.0007 -.0011 .0004
	O4 .6158 .8440 .1252 .011 .0123 .0114 .0100 -.0019 -.0000 -.0023
	O5 .6105 .8482 .6098 .012 .0123 .0132 .0114 -.0028 .0005 -.0005
	O6 .7555 .1716 .6279 .013 .0121 .0173 .0100 -.0045 .0018 -.0001
	O7 .7480 .8505 .6021 .013 .0105 .0145 .0133 .0005 .0015 -.0031
	O8 .5507 .9514 .9454 .016 .0136 .0136 .0204 .0017 -.0019 -.0020
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	Cesanite
	Piotrowski A, Kahlenberg V, Fischer R X, Lee Y, Parise J B
	American Mineralogist 87 (2002) 715-720
	The crystal structures of cesanite and its synthetic analogue -
	A comparison
	Sample: synthetic
	_database_code_amcsd 0002812
	9.4434 9.4434 6.8855 90 90 120 P-6
	atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
	Ca1 .2423 .2511 0 .72 .0141 .0124 .0108 .0215 .0078 0 0
	Na1 .2423 .2511 0 .28 .0141 .0124 .0108 .0215 .0078 0 0
	Ca2 .9856 .2715 1/2 .23 .0349 .0204 .0435 .0250 .0041 0 0
	Na2 .9856 .2715 1/2 .77 .0349 .0204 .0435 .0250 .0041 0 0
	Ca3 1/3 2/3 .7500 .03 .0229 .0261 .0261 .0166 .0131 0 0
	Na3 1/3 2/3 .7500 .97 .0229 .0261 .0261 .016626 .0131 0 0
	Ca4 2/3 1/3 .2595 .10 .0237 .0231 .0231 .0249 .0115 0 0
	Na4 2/3 1/3 .2595 .90 .02368 .0231 .0231 .0249 .0115 0 0
	S1 .9746 .3678 0 .0097 .0074 .0114 .0145 .0028 0 0
	S2 .0255 .6438 1/2 .0119 .0063 .0083 .0122 .0020 0 0
	O1 .1538 .4680 0 .0187 .0083 .0150 .0288 .0028 0 0
	O2 .8488 .5272 1/2 .0197 .0051 .0137 .0315 -.0018 0 0
	O3 .9012 .4701 0 .0428 .0258 .0236 .0867 .0182 0 0
	O4 .1148 .5568 1/2 .0424 .0144 .0277 .0910 .0150 0 0
	O5 .0727 .7495 .6712 .0509 .0293 .0407 .0402 -.0145 .0187 -.0308
	O6 .9171 .2620 .8294 .0401 .0324 .0340 .0191 -.0096 .0104 -.0157
	OH7 0 0 .4203 .14 .0403
	OH8 0 0 .0695 .42 .0151
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	Cesanite
	Piotrowski A, Kahlenberg V, Fischer R X, Lee Y, Parise J B
	American Mineralogist 87 (2002) 715-720
	The crystal structures of cesanite and its synthetic analogue -
	A comparison
	Sample: natural
	_database_code_amcsd 0002813
	9.4630 9.4630 6.9088 90 90 120 P-6
	atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
	Ca1 .2512 .2644 0 .71 .0401 .0526 .0634 .0258 .0442 0 0
	Na1 .2512 .2644 0 .29 .0401 .0526 .0634 .0258 .0442 0 0
	Ca2 .9913 .2428 1/2 .17 .0140 .0118 .0185 .0142 .0095 0 0
	Na2 .9913 .2428 1/2 .83 .0140 .0118 .0185 .0142 .0095 0 0
	Ca3 1/3 2/3 .7539 .17 .0296 .0312 .0312 .0263 .0156 0 0
	Na3 1/3 2/3 .7539 .83 .0296 .0312 .0312 .0263 .0156 0 0
	Na4 2/3 1/3 .2537 .0282 .0323 .0323 .0201 .0162 0 0
	S1 .9736 .3645 0 .0198 .0203 .0197 .0181 .0092 0 0
	S2 .0260 .6357 1/2 .0185 .0145 .0217 .0158 .0065 0 0
	O1 .1525 .4732 0 .0255 .0098 .0157 .0357 -.0050 0 0
	O2 .8484 .5291 1/2 .0305 .0296 .0401 .0238 .0190 0 0
	O3 .8928 .4606 0 .0535 .0423 .0526 .0845 .0378 0 0
	O4 .1119 .5408 1/2 .0390 .0254 .0335 .0559 .0130 0 0
	O5 .0777 .7427 .6698 .0419 .0390 .0370 .0244 .0000 .0058 -.0098
	O6 .9297 .2587 .8280 .0387 .0324 .0348 .0266 .0000 .0077 -.0097
	OH7 0 0 .4579 .59 .0345
	OH8 0 0 0 .59 .0282
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	Kalicinite
	Kagi H, Nagai T, Loveday J S, Wada C, Parise J B
	American Mineralogist 88 (2003) 1446-1451
	Pressure-induced phase transformation of kalicinite (KHCO3) at 2.8 GPa
	and local structural changes around hydrogen atoms
	Sample: at P = 0 GPa
	_database_code_amcsd 0003172
	15.192 5.6290 3.7067 90 104.538 90 P2_1/a
	atom x y z
	K1 .1650 .031 .300
	C1 .120 .521 -.143
	D1 .017 .695 -.444
	O1 .1944 .535 .090
	O2 .0794 .720 -.269
	O3 .0849 .327 -.273
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	Kalicinite
	Kagi H, Nagai T, Loveday J S, Wada C, Parise J B
	American Mineralogist 88 (2003) 1446-1451
	Pressure-induced phase transformation of kalicinite (KHCO3) at 2.8 GPa
	and local structural changes around hydrogen atoms
	Sample: at P = 0.2 GPa
	_database_code_amcsd 0003173
	15.103 5.6152 3.6963 90 104.19 90 P2_1/a
	atom x y z
	K1 .172 .021 .281
	C1 .125 .521 -.133
	D1 .014 .681 -.451
	O1 .193 .531 .115
	O2 .082 .715 -.274
	O3 .090 .321 -.288
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	Kalicinite
	Kagi H, Nagai T, Loveday J S, Wada C, Parise J B
	American Mineralogist 88 (2003) 1446-1451
	Pressure-induced phase transformation of kalicinite (KHCO3) at 2.8 GPa
	and local structural changes around hydrogen atoms
	Sample: at P = 1.8 GPa
	_database_code_amcsd 0003174
	14.746 5.555 3.6452 90 102.87 90 P2_1/a
	atom x y z
	K1 .163 -.017 .296
	C1 .121 .478 -.125
	D1 .016 .691 -.412
	O1 .189 .523 .120
	O2 .080 .684 -.253
	O3 .085 .270 -.301
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	Kalicinite
	Kagi H, Nagai T, Loveday J S, Wada C, Parise J B
	American Mineralogist 88 (2003) 1446-1451
	Pressure-induced phase transformation of kalicinite (KHCO3) at 2.8 GPa
	and local structural changes around hydrogen atoms
	Sample: at P = 2.3 GPa
	_database_code_amcsd 0003175
	14.481 5.510 3.616 90 101.94 90 P2_1/a
	atom x y z
	K1 .164 .014 .285
	C1 .120 .539 -.108
	D1 .011 .699 -.432
	O1 .196 .534 .127
	O2 .080 .722 -.294
	O3 .083 .321 -.254
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	Kalicinite
	Kagi H, Nagai T, Loveday J S, Wada C, Parise J B
	American Mineralogist 88 (2003) 1446-1451
	Pressure-induced phase transformation of kalicinite (KHCO3) at 2.8 GPa
	and local structural changes around hydrogen atoms
	Sample: at P = 2.5 GPa
	_database_code_amcsd 0003176
	14.379 5.494 3.609 90 101.64 90 P2_1/a
	atom x y z
	K1 .162 .021 .298
	C1 .121 .541 -.104
	D1 .014 .707 -.425
	O1 .195 .532 .123
	O2 .079 .728 -.301
	O3 .083 .329 -.239
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	Sodalite
	Hassan I, Antao S M, Parise J B
	American Mineralogist 89 (2004) 359-364
	Sodalite: High-temperature structures obtained from synchrotron radiation
	and Rietveld refinements
	Sample: T = 28 C
	_database_code_amcsd 0003407
	8.88696 8.88696 8.88696 90 90 90 P-43n
	atom x y z Uiso
	Na .1779 .1779 .1779 .0177
	Al .25 0 1/2 .0051
	Si .25 1/2 0 .0051
	O .13974 .15013 .43895 .0024
	Cl 0 0 0 .0240
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	Sodalite
	Hassan I, Antao S M, Parise J B
	American Mineralogist 89 (2004) 359-364
	Sodalite: High-temperature structures obtained from synchrotron radiation
	and Rietveld refinements
	Sample: T = 43 C
	_database_code_amcsd 0003408
	8.88689 8.88689 8.88689 90 90 90 P-43n
	atom x y z Uiso
	Na .1781 .1781 .1781 .0166
	Al .25 0 1/2 .00491
	Si .25 1/2 0 .00491
	O .13946 .14984 .43876 .0018
	Cl 0 0 0 .0238
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	Sodalite
	Hassan I, Antao S M, Parise J B
	American Mineralogist 89 (2004) 359-364
	Sodalite: High-temperature structures obtained from synchrotron radiation
	and Rietveld refinements
	Sample: T = 58 C
	_database_code_amcsd 0003409
	8.88850 8.88850 8.88850 90 90 90 P-43n
	atom x y z Uiso
	Na .1781 .1781 .1781 .0182
	Al .25 0 1/2 .00498
	Si .25 1/2 0 .00498
	O .13979 .15017 .43908 .0026
	Cl 0 0 0 .0255
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	Sodalite
	Hassan I, Antao S M, Parise J B
	American Mineralogist 89 (2004) 359-364
	Sodalite: High-temperature structures obtained from synchrotron radiation
	and Rietveld refinements
	Sample: T = 104 C
	_database_code_amcsd 0003410
	8.89540 8.89540 8.89540 90 90 90 P-43n
	atom x y z Uiso
	Na .1782 .1782 .1782 .0228
	Al .25 0 1/2 .00604
	Si .25 1/2 0 .00604
	O .14038 .15074 .43992 .0044
	Cl 0 0 0 .0311
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	Sodalite
	Hassan I, Antao S M, Parise J B
	American Mineralogist 89 (2004) 359-364
	Sodalite: High-temperature structures obtained from synchrotron radiation
	and Rietveld refinements
	Sample: T = 164 C
	_database_code_amcsd 0003411
	8.90171 8.90171 8.90171 90 90 90 P-43n
	atom x y z Uiso
	Na .1785 .1785 .1785 .0261
	Al .25 0 1/2 .0066
	Si .25 1/2 0 .0066
	O .14064 .15099 .44052 .0057
	Cl 0 0 0 .0363
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	Sodalite
	Hassan I, Antao S M, Parise J B
	American Mineralogist 89 (2004) 359-364
	Sodalite: High-temperature structures obtained from synchrotron radiation
	and Rietveld refinements
	Sample: T = 270 C
	_database_code_amcsd 0003412
	8.91423 8.91423 8.91423 90 90 90 P-43n
	atom x y z Uiso
	Na .1788 .1788 .1788 .0347
	Al .25 0 1/2 .0090
	Si .25 1/2 0 .0090
	O .14122 .15155 .44178 .0092
	Cl 0 0 0 .0465
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	Sodalite
	Hassan I, Antao S M, Parise J B
	American Mineralogist 89 (2004) 359-364
	Sodalite: High-temperature structures obtained from synchrotron radiation
	and Rietveld refinements
	Sample: T = 376 C
	_database_code_amcsd 0003413
	8.92782 8.92782 8.92782 90 90 90 P-43n
	atom x y z Uiso
	Na .1798 .1798 .1798 .0387
	Al .25 0 1/2 .0083
	Si .25 1/2 0 .0083
	O .14165 .15194 .44303 .0104
	Cl 0 0 0 .0571
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	Sodalite
	Hassan I, Antao S M, Parise J B
	American Mineralogist 89 (2004) 359-364
	Sodalite: High-temperature structures obtained from synchrotron radiation
	and Rietveld refinements
	Sample: T = 482 C
	_database_code_amcsd 0003414
	8.94177 8.94177 8.94177 90 90 90 P-43n
	atom x y z Uiso
	Na .1800 .1800 .1800 .0497
	Al .25 0 1/2 .0116
	Si .25 1/2 0 .0116
	O .14229 .15255 .44450 .0149
	Cl 0 0 0 .0700
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	Sodalite
	Hassan I, Antao S M, Parise J B
	American Mineralogist 89 (2004) 359-364
	Sodalite: High-temperature structures obtained from synchrotron radiation
	and Rietveld refinements
	Sample: T = 588 C
	_database_code_amcsd 0003415
	8.95963 8.95963 8.95963 90 90 90 P-43n
	atom x y z Uiso
	Na .1816 .1816 .1816 .0541
	Al .25 0 1/2 .0106
	Si .25 1/2 0 .0106
	O .14272 .15294 .44612 .0171
	Cl 0 0 0 .0865
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	Sodalite
	Hassan I, Antao S M, Parise J B
	American Mineralogist 89 (2004) 359-364
	Sodalite: High-temperature structures obtained from synchrotron radiation
	and Rietveld refinements
	Sample: T = 694 C
	_database_code_amcsd 0003416
	8.97427 8.97427 8.97427 90 90 90 P-43n
	atom x y z Uiso
	Na .1822 .1822 .1822 .0631
	Al .25 0 1/2 .0122
	Si .25 1/2 0 .0122
	O .14333 .15351 .44772 .0207
	Cl 0 0 0 .1016
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	Sodalite
	Hassan I, Antao S M, Parise J B
	American Mineralogist 89 (2004) 359-364
	Sodalite: High-temperature structures obtained from synchrotron radiation
	and Rietveld refinements
	Sample: T = 800 C
	_database_code_amcsd 0003417
	8.99003 8.99003 8.99003 90 90 90 P-43n
	atom x y z Uiso
	Na .1835 .1835 .1835 .0692
	Al .25 0 1/2 .0130
	Si .25 1/2 0 .0130
	O .14369 .15384 .44922 .0238
	Cl 0 0 0 .1200
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	Sodalite
	Hassan I, Antao S M, Parise J B
	American Mineralogist 89 (2004) 359-364
	Sodalite: High-temperature structures obtained from synchrotron radiation
	and Rietveld refinements
	Sample: T = 906 C
	_database_code_amcsd 0003418
	9.01287 9.01287 9.01287 90 90 90 P-43n
	atom x y z Uiso
	Na .1854 .1854 .1854 .0813
	Al .25 0 1/2 .0150
	Si .25 1/2 0 .0150
	O .14428 .15438 .45155 .0296
	Cl 0 0 0 .1498
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	Sodalite
	Hassan I, Antao S M, Parise J B
	American Mineralogist 89 (2004) 359-364
	Sodalite: High-temperature structures obtained from synchrotron radiation
	and Rietveld refinements
	Sample: T = 967 C
	_database_code_amcsd 0003419
	9.02374 9.02374 9.02374 90 90 90 P-43n
	atom x y z Uiso
	Na .1864 .1864 .1864 .0866
	Al .25 0 1/2 .0155
	Si .25 1/2 0 .0155
	O .14471 .15479 .45286 .0324
	Cl 0 0 0 .1667
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	Sodalite
	Hassan I, Antao S M, Parise J B
	American Mineralogist 89 (2004) 359-364
	Sodalite: High-temperature structures obtained from synchrotron radiation
	and Rietveld refinements
	Sample: T = 982 C
	_database_code_amcsd 0003420
	9.02748 9.02748 9.02748 90 90 90 P-43n
	atom x y z Uiso
	Na .1868 .1868 .1868 .0892
	Al .25 0 1/2 .0164
	Si .25 1/2 0 .0164
	O .14460 .15467 .45305 .0334
	Cl 0 0 0 .1717
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	Tugtupite
	Antao S M, Hassan I, Parise J B
	American Mineralogist 89 (2004) 492-497
	Tugtupite: High-temperature structures obtained from in situ synchrotron
	diffraction and Rietveld refinements
	T = 20 C, data from Hassan and Grundy (1991)
	_database_code_amcsd 0003450
	8.640 8.640 8.873 90 90 90 I-4
	atom x y z Uiso
	Al 0 .5 .75 .0075
	Be 0 .5 .25 .0098
	Si .0127 .2533 .4958 .0075
	O1 .1504 .1343 .4417 .0121
	O2 .3472 .0385 .6488 .0121
	O3 .4256 .1486 .1377 .0121
	Na .1563 .1972 .1818 .0188
	Cl 0 0 0 .0234
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	Tugtupite
	Antao S M, Hassan I, Parise J B
	American Mineralogist 89 (2004) 492-497
	Tugtupite: High-temperature structures obtained from in situ synchrotron
	diffraction and Rietveld refinements
	T = 33 C
	_database_code_amcsd 0003451
	8.62597 8.62597 8.8564 90 90 90 I-4
	atom x y z Uiso
	Al 0 .5 .75 .0125
	Be 0 .5 .25 .007
	Si .0133 .2539 .4949 .0125
	O1 .1501 .1367 .4433 .0111
	O2 .3438 .0359 .6503 .0111
	O3 .4249 .1430 .1391 .0111
	Na .1571 .1970 .1824 .0268
	Cl 0 0 0 .0302
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	Tugtupite
	Antao S M, Hassan I, Parise J B
	American Mineralogist 89 (2004) 492-497
	Tugtupite: High-temperature structures obtained from in situ synchrotron
	diffraction and Rietveld refinements
	T = 65 C
	_database_code_amcsd 0003452
	8.62591 8.62591 8.8562 90 90 90 I-4
	atom x y z Uiso
	Al 0 .5 .75 .0126
	Be 0 .5 .25 .006
	Si .0133 .2541 .4947 .0126
	O1 .1502 .1363 .4427 .0111
	O2 .3436 .0354 .6505 .0111
	O3 .4250 .1434 .1391 .0111
	Na .1573 .1967 .1824 .0276
	Cl 0 0 0 .0304
	Download AMC data (View Text File) Download CIF data (View Text File) Download diffraction data (View Text File) View JMOL 3-D Structure
	Tugtupite
	Antao S M, Hassan I, Parise J B
	American Mineralogist 89 (2004) 492-497
	Tugtupite: High-temperature structures obtained from in situ synchrotron
	diffraction and Rietveld refinements
	T = 113 C
	_database_code_amcsd 0003453
	8.63144 8.63144 8.8598 90 90 90 I-4
	atom x y z Uiso
	Al 0 .5 .75 .0135
	Be 0 .5 .25 .005
	Si .0131 .2540 .4949 .0135
	O1 .1502 .1366 .4433 .0120
	O2 .3436 .0352 .6506 .0120
	O3 .4257 .1439 .1390 .0120
	Na .1577 .1969 .1824 .0301
	Cl 0 0 0 .0344
	Download AMC data (View Text File) Download CIF data (View Text File) Download diffraction data (View Text File) View JMOL 3-D Structure
	Tugtupite
	Antao S M, Hassan I, Parise J B
	American Mineralogist 89 (2004) 492-497
	Tugtupite: High-temperature structures obtained from in situ synchrotron
	diffraction and Rietveld refinements
	T = 210 C
	_database_code_amcsd 0003454
	8.63812 8.63812 8.8644 90 90 90 I-4
	atom x y z Uiso
	Al 0 .5 .75 .0143
	Be 0 .5 .25 .007
	Si .0129 .2541 .4948 .0143
	O1 .1502 .1368 .4437 .0134
	O2 .3433 .0348 .6507 .0134
	O3 .4266 .1439 .1391 .0134
	Na .1582 .1969 .1826 .0336
	Cl 0 0 0 .0389
	Download AMC data (View Text File) Download CIF data (View Text File) Download diffraction data (View Text File) View JMOL 3-D Structure
	Tugtupite
	Antao S M, Hassan I, Parise J B
	American Mineralogist 89 (2004) 492-497
	Tugtupite: High-temperature structures obtained from in situ synchrotron
	diffraction and Rietveld refinements
	T = 306 C
	_database_code_amcsd 0003455
	8.64804 8.64804 8.8715 90 90 90 I-4
	atom x y z Uiso
	Al 0 .5 .75 .0153
	Be 0 .5 .25 .009
	Si .0127 .2541 .4948 .0153
	O1 .1500 .1372 .4445 .0157
	O2 .3434 .0343 .6512 .0157
	O3 .4277 .1442 .1391 .0157
	Na .1589 .1972 .1827 .0385
	Cl 0 0 0 .0458
	Download AMC data (View Text File) Download CIF data (View Text File) Download diffraction data (View Text File) View JMOL 3-D Structure
	Tugtupite
	Antao S M, Hassan I, Parise J B
	American Mineralogist 89 (2004) 492-497
	Tugtupite: High-temperature structures obtained from in situ synchrotron
	diffraction and Rietveld refinements
	T = 419 C
	_database_code_amcsd 0003456
	8.65669 8.65669 8.8778 90 90 90 I-4
	atom x y z Uiso
	Al 0 .5 .75 .0160
	Be 0 .5 .25 .009
	Si .0124 .2541 .4949 .0160
	O1 .1501 .1372 .4454 .0172
	O2 .3436 .0343 .6515 .0172
	O3 .4291 .1447 .1392 .0172
	Na .1595 .1976 .1827 .0424
	Cl 0 0 0 .0516
	Download AMC data (View Text File) Download CIF data (View Text File) Download diffraction data (View Text File) View JMOL 3-D Structure
	Tugtupite
	Antao S M, Hassan I, Parise J B
	American Mineralogist 89 (2004) 492-497
	Tugtupite: High-temperature structures obtained from in situ synchrotron
	diffraction and Rietveld refinements
	T = 516 C
	_database_code_amcsd 0003457
	8.66710 8.66710 8.8857 90 90 90 I-4
	atom x y z Uiso
	Al 0 .5 .75 .0168
	Be 0 .5 .25 .010
	Si .0123 .2541 .4948 .0168
	O1 .1500 .1374 .4464 .0188
	O2 .3436 .0340 .6517 .0188
	O3 .4304 .1450 .1393 .0188
	Na .1602 .1977 .1828 .0471
	Cl 0 0 0 .0585
	Download AMC data (View Text File) Download CIF data (View Text File) Download diffraction data (View Text File) View JMOL 3-D Structure
	Tugtupite
	Antao S M, Hassan I, Parise J B
	American Mineralogist 89 (2004) 492-497
	Tugtupite: High-temperature structures obtained from in situ synchrotron
	diffraction and Rietveld refinements
	T = 596 C
	_database_code_amcsd 0003458
	8.67339 8.67339 8.8904 90 90 90 I-4
	atom x y z Uiso
	Al 0 .5 .75 .0175
	Be 0 .5 .25 .013
	Si .0122 .2544 .4946 .0175
	O1 .1501 .1384 .4467 .0208
	O2 .3427 .0329 .6520 .0208
	O3 .4310 .1444 .1396 .0208
	Na .1606 .1974 .1830 .0518
	Cl 0 0 0 .0638
	Download AMC data (View Text File) Download CIF data (View Text File) Download diffraction data (View Text File) View JMOL 3-D Structure
	Tugtupite
	Antao S M, Hassan I, Parise J B
	American Mineralogist 89 (2004) 492-497
	Tugtupite: High-temperature structures obtained from in situ synchrotron
	diffraction and Rietveld refinements
	T = 644 C
	_database_code_amcsd 0003459
	8.67908 8.67908 8.8950 90 90 90 I-4
	atom x y z Uiso
	Al 0 .5 .75 .0182
	Be 0 .5 .25 .014
	Si .0121 .2544 .4945 .0182
	O1 .1501 .1386 .4473 .0219
	O2 .3427 .0324 .6521 .0219
	O3 .4316 .1445 .1397 .0219
	Na .1612 .1975 .1830 .0550
	Cl 0 0 0 .0681
	Download AMC data (View Text File) Download CIF data (View Text File) Download diffraction data (View Text File) View JMOL 3-D Structure
	Tugtupite
	Antao S M, Hassan I, Parise J B
	American Mineralogist 89 (2004) 492-497
	Tugtupite: High-temperature structures obtained from in situ synchrotron
	diffraction and Rietveld refinements
	T = 709 C
	_database_code_amcsd 0003460
	8.68613 8.68613 8.9006 90 90 90 I-4
	atom x y z Uiso
	Al 0 .5 .75 .0187
	Be 0 .5 .25 .013
	Si .0119 .2541 .4949 .0187
	O1 .1496 .1380 .4483 .0228
	O2 .3433 .0325 .6522 .0228
	O3 .4327 .1456 .1396 .0228
	Na .1618 .1978 .1831 .0571
	Cl 0 0 0 .0731
	Download AMC data (View Text File) Download CIF data (View Text File) Download diffraction data (View Text File) View JMOL 3-D Structure
	Tugtupite
	Antao S M, Hassan I, Parise J B
	American Mineralogist 89 (2004) 492-497
	Tugtupite: High-temperature structures obtained from in situ synchrotron
	diffraction and Rietveld refinements
	T = 773 C
	_database_code_amcsd 0003461
	8.69349 8.69349 8.9064 90 90 90 I-4
	atom x y z Uiso
	Al 0 .5 .75 .0195
	Be 0 .5 .25 .014
	Si .0118 .2541 .4949 .0195
	O1 .1496 .1383 .4492 .0246
	O2 .3434 .0320 .6524 .0246
	O3 .4337 .1457 .1399 .0246
	Na .1622 .1980 .1832 .0615
	Cl 0 0 0 .0789
	Download AMC data (View Text File) Download CIF data (View Text File) Download diffraction data (View Text File) View JMOL 3-D Structure
	Tugtupite
	Antao S M, Hassan I, Parise J B
	American Mineralogist 89 (2004) 492-497
	Tugtupite: High-temperature structures obtained from in situ synchrotron
	diffraction and Rietveld refinements
	T = 821 C
	_database_code_amcsd 0003462
	8.69872 8.69872 8.9107 90 90 90 I-4
	atom x y z Uiso
	Al 0 .5 .75 .0200
	Be 0 .5 .25 .013
	Si .0118 .2541 .4949 .0200
	O1 .1496 .1385 .4497 .0256
	O2 .3435 .0321 .6526 .0256
	O3 .4344 .1459 .1400 .0256
	Na .1626 .1983 .1832 .0634
	Cl 0 0 0 .0834
	Download AMC data (View Text File) Download CIF data (View Text File) Download diffraction data (View Text File) View JMOL 3-D Structure
	Tugtupite
	Antao S M, Hassan I, Parise J B
	American Mineralogist 89 (2004) 492-497
	Tugtupite: High-temperature structures obtained from in situ synchrotron
	diffraction and Rietveld refinements
	T = 869 C
	_database_code_amcsd 0003463
	8.70359 8.70359 8.9147 90 90 90 I-4
	atom x y z Uiso
	Al 0 .5 .75 .0205
	Be 0 .5 .25 .014
	Si .0117 .2540 .4948 .0205
	O1 .1492 .1388 .4502 .0266
	O2 .3432 .0316 .6526 .0266
	O3 .4351 .1458 .1399 .0266
	Na .1628 .1984 .1834 .0656
	Cl 0 0 0 .0874
	Download AMC data (View Text File) Download CIF data (View Text File) Download diffraction data (View Text File) View JMOL 3-D Structure
	Tugtupite
	Antao S M, Hassan I, Parise J B
	American Mineralogist 89 (2004) 492-497
	Tugtupite: High-temperature structures obtained from in situ synchrotron
	diffraction and Rietveld refinements
	T = 902 C
	_database_code_amcsd 0003464
	8.70633 8.70633 8.9169 90 90 90 I-4
	atom x y z Uiso
	Al 0 .5 .75 .0208
	Be 0 .5 .25 .015
	Si .0116 .2541 .4949 .0208
	O1 .1494 .1387 .4505 .0272
	O2 .3433 .0315 .6528 .0272
	O3 .4355 .1460 .1400 .0272
	Na .1631 .1985 .1834 .0674
	Cl 0 0 0 .0899
	Download AMC data (View Text File) Download CIF data (View Text File) Download diffraction data (View Text File) View JMOL 3-D Structure
	Tugtupite
	Antao S M, Hassan I, Parise J B
	American Mineralogist 89 (2004) 492-497
	Tugtupite: High-temperature structures obtained from in situ synchrotron
	diffraction and Rietveld refinements
	T = 934 C
	_database_code_amcsd 0003465
	8.71168 8.71168 8.9214 90 90 90 I-4
	atom x y z Uiso
	Al 0 .5 .75 .0210
	Be 0 .5 .25 .015
	Si .0117 .2540 .4949 .0210
	O1 .1492 .1389 .4511 .0282
	O2 .3432 .0313 .6527 .0282
	O3 .4363 .1462 .1401 .0282
	Na .1634 .1986 .1836 .0698
	Cl 0 0 0 .0940
	Download AMC data (View Text File) Download CIF data (View Text File) Download diffraction data (View Text File) View JMOL 3-D Structure
	Tugtupite
	Antao S M, Hassan I, Parise J B
	American Mineralogist 89 (2004) 492-497
	Tugtupite: High-temperature structures obtained from in situ synchrotron
	diffraction and Rietveld refinements
	T = 982 C
	_database_code_amcsd 0003466
	8.71853 8.71853 8.9269 90 90 90 I-4
	atom x y z Uiso
	Al 0 .5 .75 .0218
	Be 0 .5 .25 .015
	Si .0115 .2540 .4949 .0218
	O1 .1491 .1393 .4518 .0297
	O2 .3432 .0308 .6529 .0297
	O3 .4373 .1462 .1400 .0297
	Na .1640 .1988 .1837 .0737
	Cl 0 0 0 .1002
	Download AMC data (View Text File) Download CIF data (View Text File) Download diffraction data (View Text File) View JMOL 3-D Structure
	Dolomite
	Antao S M, Mulder W H, Hassan I, Crichton W A, Parise J B
	American Mineralogist 89 (2004) 1142-1147
	Cation disorder in dolomite, CaMg(CO3)2, and its influence on the
	aragonite+magnesite - dolomite reaction boundary
	Sample: P = 3 GPa, T = 296 K
	_database_code_amcsd 0003598
	4.8072 4.8072 16.0048 90 90 120 R-3
	atom x y z Uiso
	Ca 0 0 0 .0378
	Mg 0 0 .5 .0378
	C 0 0 .2422 .038
	O .2470 -.0380 .2430 .0483
	Download AMC data (View Text File) Download CIF data (View Text File) Download diffraction data (View Text File) View JMOL 3-D Structure
	Dolomite
	Antao S M, Mulder W H, Hassan I, Crichton W A, Parise J B
	American Mineralogist 89 (2004) 1142-1147
	Cation disorder in dolomite, CaMg(CO3)2, and its influence on the
	aragonite+magnesite - dolomite reaction boundary
	Sample: P = 3 GPa, T = 630 K
	_database_code_amcsd 0003599
	4.7924 4.7924 15.8119 90 90 120 R-3
	atom x y z occ Uiso
	Ca 0 0 0 .995 .0421
	Mg 0 0 0 .005 .0421
	Mg 0 0 .5 .995 .0421
	Ca 0 0 .5 .005 .0421
	C 0 0 .2309 .020
	O .2518 -.0447 .2437 .0195
	Download AMC data (View Text File) Download CIF data (View Text File) Download diffraction data (View Text File) View JMOL 3-D Structure
	Dolomite
	Antao S M, Mulder W H, Hassan I, Crichton W A, Parise J B
	American Mineralogist 89 (2004) 1142-1147
	Cation disorder in dolomite, CaMg(CO3)2, and its influence on the
	aragonite+magnesite - dolomite reaction boundary
	Sample: P = 3 GPa, T = 675 K
	_database_code_amcsd 0003600
	4.7918 4.7918 15.8283 90 90 120 R-3
	atom x y z occ Uiso
	Ca 0 0 0 .991 .0442
	Mg 0 0 0 .009 .0442
	Mg 0 0 .5 .991 .0442
	Ca 0 0 .5 .009 .0442
	C 0 0 .2308 .028
	O .2505 -.0453 .2437 .0217
	Download AMC data (View Text File) Download CIF data (View Text File) Download diffraction data (View Text File) View JMOL 3-D Structure
	Dolomite
	Antao S M, Mulder W H, Hassan I, Crichton W A, Parise J B
	American Mineralogist 89 (2004) 1142-1147
	Cation disorder in dolomite, CaMg(CO3)2, and its influence on the
	aragonite+magnesite - dolomite reaction boundary
	Sample: P = 3 GPa, T = 809 K
	_database_code_amcsd 0003601
	4.7917 4.7917 15.8816 90 90 120 R-3
	atom x y z occ Uiso
	Ca 0 0 0 .982 .0511
	Mg 0 0 0 .018 .0511
	Mg 0 0 .5 .982 .0511
	Ca 0 0 .5 .018 .0511
	C 0 0 .2288 .026
	O .2478 -.0476 .2443 .0296
	Download AMC data (View Text File) Download CIF data (View Text File) Download diffraction data (View Text File) View JMOL 3-D Structure
	Dolomite
	Antao S M, Mulder W H, Hassan I, Crichton W A, Parise J B
	American Mineralogist 89 (2004) 1142-1147
	Cation disorder in dolomite, CaMg(CO3)2, and its influence on the
	aragonite+magnesite - dolomite reaction boundary
	Sample: P = 3 GPa, T = 925 K
	_database_code_amcsd 0003602
	4.7925 4.7925 15.9312 90 90 120 R-3
	atom x y z occ Uiso
	Ca 0 0 0 .971 .0579
	Mg 0 0 0 .029 .0579
	Mg 0 0 .5 .971 .0579
	Ca 0 0 .5 .029 .0579
	C 0 0 .2311 .023
	O .2493 -.0472 .2438 .0377
	Download AMC data (View Text File) Download CIF data (View Text File) Download diffraction data (View Text File) View JMOL 3-D Structure
	Dolomite
	Antao S M, Mulder W H, Hassan I, Crichton W A, Parise J B
	American Mineralogist 89 (2004) 1142-1147
	Cation disorder in dolomite, CaMg(CO3)2, and its influence on the
	aragonite+magnesite - dolomite reaction boundary
	Sample: P = 3 GPa, T = 999 K
	_database_code_amcsd 0003603
	4.7938 4.7938 15.9652 90 90 120 R-3
	atom x y z occ Uiso
	Ca 0 0 0 .965 .0591
	Mg 0 0 0 .035 .0591
	Mg 0 0 .5 .965 .0591
	Ca 0 0 .5 .035 .0591
	C 0 0 .2314 .029
	O .2513 -.0452 .2440 .0377
	Download AMC data (View Text File) Download CIF data (View Text File) Download diffraction data (View Text File) View JMOL 3-D Structure
	Dolomite
	Antao S M, Mulder W H, Hassan I, Crichton W A, Parise J B
	American Mineralogist 89 (2004) 1142-1147
	Cation disorder in dolomite, CaMg(CO3)2, and its influence on the
	aragonite+magnesite - dolomite reaction boundary
	Sample: P = 3 GPa, T = 1039 K
	_database_code_amcsd 0003604
	4.7941 4.7941 15.9868 90 90 120 R-3
	atom x y z occ Uiso
	Ca 0 0 0 .975 .0612
	Mg 0 0 0 .025 .0612
	Mg 0 0 .5 .975 .0612
	Ca 0 0 .5 .025 .0612
	C 0 0 .2307 .026
	O .2489 -.0477 .2440 .0398
	Download AMC data (View Text File) Download CIF data (View Text File) Download diffraction data (View Text File) View JMOL 3-D Structure
	Dolomite
	Antao S M, Mulder W H, Hassan I, Crichton W A, Parise J B
	American Mineralogist 89 (2004) 1142-1147
	Cation disorder in dolomite, CaMg(CO3)2, and its influence on the
	aragonite+magnesite - dolomite reaction boundary
	Sample: P = 3 GPa, T = 1074 K
	_database_code_amcsd 0003605
	4.7945 4.7945 16.0087 90 90 120 R-3
	atom x y z occ Uiso
	Ca 0 0 0 .967 .0629
	Mg 0 0 0 .033 .0629
	Mg 0 0 .5 .967 .0629
	Ca 0 0 .5 .033 .0629
	C 0 0 .2303 .024
	O .2506 -.0468 .2442 .0409
	Download AMC data (View Text File) Download CIF data (View Text File) Download diffraction data (View Text File) View JMOL 3-D Structure
	Dolomite
	Antao S M, Mulder W H, Hassan I, Crichton W A, Parise J B
	American Mineralogist 89 (2004) 1142-1147
	Cation disorder in dolomite, CaMg(CO3)2, and its influence on the
	aragonite+magnesite - dolomite reaction boundary
	Sample: P = 3 GPa, T = 1070 K
	_database_code_amcsd 0003606
	4.7942 4.7942 16.0061 90 90 120 R-3
	atom x y z occ Uiso
	Ca 0 0 0 .971 .0628
	Mg 0 0 0 .029 .0628
	Mg 0 0 .5 .971 .0628
	Ca 0 0 .5 .029 .0628
	C 0 0 .2297 .025
	O .2493 -.0471 .2442 .0396
	Download AMC data (View Text File) Download CIF data (View Text File) Download diffraction data (View Text File) View JMOL 3-D Structure
	Dolomite
	Antao S M, Mulder W H, Hassan I, Crichton W A, Parise J B
	American Mineralogist 89 (2004) 1142-1147
	Cation disorder in dolomite, CaMg(CO3)2, and its influence on the
	aragonite+magnesite - dolomite reaction boundary
	Sample: P = 3 GPa, T = 1106 K
	_database_code_amcsd 0003607
	4.7944 4.7944 16.0212 90 90 120 R-3
	atom x y z occ Uiso
	Ca 0 0 0 .949 .0622
	Mg 0 0 0 .051 .0622
	Mg 0 0 .5 .949 .0622
	Ca 0 0 .5 .051 .0622
	C 0 0 .2314 .026
	O .2476 -.0454 .2442 .0420
	Download AMC data (View Text File) Download CIF data (View Text File) Download diffraction data (View Text File) View JMOL 3-D Structure
	Dolomite
	Antao S M, Mulder W H, Hassan I, Crichton W A, Parise J B
	American Mineralogist 89 (2004) 1142-1147
	Cation disorder in dolomite, CaMg(CO3)2, and its influence on the
	aragonite+magnesite - dolomite reaction boundary
	Sample: P = 3 GPa, T = 1142 K
	_database_code_amcsd 0003608
	4.7956 4.7956 16.0405 90 90 120 R-3
	atom x y z occ Uiso
	Ca 0 0 0 .938 .0602
	Mg 0 0 0 .062 .0602
	Mg 0 0 .5 .938 .0602
	Ca 0 0 .5 .062 .0602
	C 0 0 .2410 .067
	O .2498 -.0367 .2457 .0567
	Download AMC data (View Text File) Download CIF data (View Text File) Download diffraction data (View Text File) View JMOL 3-D Structure
	Dolomite
	Antao S M, Mulder W H, Hassan I, Crichton W A, Parise J B
	American Mineralogist 89 (2004) 1142-1147
	Cation disorder in dolomite, CaMg(CO3)2, and its influence on the
	aragonite+magnesite - dolomite reaction boundary
	Sample: P = 3 GPa, T = 1171 K
	_database_code_amcsd 0003609
	4.7965 4.7965 16.0559 90 90 120 R-3
	atom x y z occ Uiso
	Ca 0 0 0 .944 .0655
	Mg 0 0 0 .056 .0655
	Mg 0 0 .5 .944 .0655
	Ca 0 0 .5 .056 .0655
	C 0 0 .2300 .025
	O .2471 -.0468 .2444 .0440
	Download AMC data (View Text File) Download CIF data (View Text File) Download diffraction data (View Text File) View JMOL 3-D Structure
	Dolomite
	Antao S M, Mulder W H, Hassan I, Crichton W A, Parise J B
	American Mineralogist 89 (2004) 1142-1147
	Cation disorder in dolomite, CaMg(CO3)2, and its influence on the
	aragonite+magnesite - dolomite reaction boundary
	Sample: P = 3 GPa, T = 1205 K
	_database_code_amcsd 0003610
	4.7985 4.7985 16.0815 90 90 120 R-3
	atom x y z occ Uiso
	Ca 0 0 0 .923 .0915
	Mg 0 0 0 .077 .0915
	Mg 0 0 .5 .923 .0915
	Ca 0 0 .5 .077 .0915
	C 0 0 .2416 .121
	O .2436 -.0386 .2463 .0861
	Download AMC data (View Text File) Download CIF data (View Text File) Download diffraction data (View Text File) View JMOL 3-D Structure
	Dolomite
	Antao S M, Mulder W H, Hassan I, Crichton W A, Parise J B
	American Mineralogist 89 (2004) 1142-1147
	Cation disorder in dolomite, CaMg(CO3)2, and its influence on the
	aragonite+magnesite - dolomite reaction boundary
	Sample: P = 3 GPa, T = 1234 K
	_database_code_amcsd 0003611
	4.8009 4.8009 16.1069 90 90 120 R-3
	atom x y z occ Uiso
	Ca 0 0 0 .917 .1181
	Mg 0 0 0 .083 .1181
	Mg 0 0 .5 .917 .1181
	Ca 0 0 .5 .083 .1181
	C 0 0 .2548 .091
	O .2374 -.0422 .2396 .1005
	Download AMC data (View Text File) Download CIF data (View Text File) Download diffraction data (View Text File) View JMOL 3-D Structure
	Dolomite
	Antao S M, Mulder W H, Hassan I, Crichton W A, Parise J B
	American Mineralogist 89 (2004) 1142-1147
	Cation disorder in dolomite, CaMg(CO3)2, and its influence on the
	aragonite+magnesite - dolomite reaction boundary
	Sample: P = 3 GPa, T = 1265 K
	_database_code_amcsd 0003612
	4.8039 4.8039 16.1397 90 90 120 R-3
	atom x y z occ Uiso
	Ca 0 0 0 .9 .1376
	Mg 0 0 0 .1 .1376
	Mg 0 0 .5 .9 .1376
	Ca 0 0 .5 .1 .1376
	C 0 0 .2516 .079
	O .2408 -.0431 .2404 .1126
	Download AMC data (View Text File) Download CIF data (View Text File) Download diffraction data (View Text File) View JMOL 3-D Structure
	Dolomite
	Antao S M, Mulder W H, Hassan I, Crichton W A, Parise J B
	American Mineralogist 89 (2004) 1142-1147
	Cation disorder in dolomite, CaMg(CO3)2, and its influence on the
	aragonite+magnesite - dolomite reaction boundary
	Sample: P = 3 GPa, T = 1292 K
	_database_code_amcsd 0003613
	4.8035 4.8035 16.1468 90 90 120 R-3
	atom x y z occ Uiso
	Ca 0 0 0 .878 .1483
	Mg 0 0 0 .122 .1483
	Mg 0 0 .5 .878 .1483
	Ca 0 0 .5 .122 .1483
	C 0 0 .2564 .104
	O .2365 -.0396 .2402 .1329
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	Dolomite
	Antao S M, Mulder W H, Hassan I, Crichton W A, Parise J B
	American Mineralogist 89 (2004) 1142-1147
	Cation disorder in dolomite, CaMg(CO3)2, and its influence on the
	aragonite+magnesite - dolomite reaction boundary
	Sample: P = 3 GPa, T = 1320 K
	_database_code_amcsd 0003614
	4.8055 4.8055 16.1791 90 90 120 R-3
	atom x y z occ Uiso
	Ca 0 0 0 .872 .1317
	Mg 0 0 0 .128 .1317
	Mg 0 0 .5 .872 .1317
	Ca 0 0 .5 .128 .1317
	C 0 0 .2509 .071
	O .2408 -.0407 .2408 .1114
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	Dolomite
	Antao S M, Mulder W H, Hassan I, Crichton W A, Parise J B
	American Mineralogist 89 (2004) 1142-1147
	Cation disorder in dolomite, CaMg(CO3)2, and its influence on the
	aragonite+magnesite - dolomite reaction boundary
	Sample: P = 3 GPa, T = 1346 K
	_database_code_amcsd 0003615
	4.8111 4.8111 16.2511 90 90 120 R-3
	atom x y z occ Uiso
	Ca 0 0 0 .83 .1387
	Mg 0 0 0 .17 .1387
	Mg 0 0 .5 .83 .1387
	Ca 0 0 .5 .17 .1387
	C 0 0 .2554 .128
	O .2385 -.0344 .2410 .1386
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	Dolomite
	Antao S M, Mulder W H, Hassan I, Crichton W A, Parise J B
	American Mineralogist 89 (2004) 1142-1147
	Cation disorder in dolomite, CaMg(CO3)2, and its influence on the
	aragonite+magnesite - dolomite reaction boundary
	Sample: P = 3 GPa, T = 1362 K
	_database_code_amcsd 0003616
	4.8084 4.8084 16.2802 90 90 120 R-3
	atom x y z occ Uiso
	Ca 0 0 0 .865 .137
	Mg 0 0 0 .135 .137
	Mg 0 0 .5 .865 .137
	Ca 0 0 .5 .135 .137
	C 0 0 .2503 .112
	O .2457 -.0357 .2394 .109
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	Dolomite
	Antao S M, Mulder W H, Hassan I, Crichton W A, Parise J B
	American Mineralogist 89 (2004) 1142-1147
	Cation disorder in dolomite, CaMg(CO3)2, and its influence on the
	aragonite+magnesite - dolomite reaction boundary
	Sample: P = 3 GPa, T = 1394 K
	_database_code_amcsd 0003617
	4.8090 4.8090 16.2621 90 90 120 R-3
	atom x y z occ Uiso
	Ca 0 0 0 .832 .102
	Mg 0 0 0 .168 .102
	Mg 0 0 .5 .832 .102
	Ca 0 0 .5 .168 .102
	C 0 0 .2355 .121
	O .2407 -.0350 .2431 .102
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	Dolomite
	Antao S M, Mulder W H, Hassan I, Crichton W A, Parise J B
	American Mineralogist 89 (2004) 1142-1147
	Cation disorder in dolomite, CaMg(CO3)2, and its influence on the
	aragonite+magnesite - dolomite reaction boundary
	Sample: P = 3 GPa, T = 1400 K
	_database_code_amcsd 0003618
	4.8089 4.8089 16.2901 90 90 120 R-3
	atom x y z occ Uiso
	Ca 0 0 0 .772 .1204
	Mg 0 0 0 .228 .1204
	Mg 0 0 .5 .772 .1204
	Ca 0 0 .5 .228 .1204
	C 0 0 .2418 .207
	O .2533 -.0347 .2439 .1618
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	Dolomite
	Antao S M, Mulder W H, Hassan I, Crichton W A, Parise J B
	American Mineralogist 89 (2004) 1142-1147
	Cation disorder in dolomite, CaMg(CO3)2, and its influence on the
	aragonite+magnesite - dolomite reaction boundary
	Sample: P = 3 GPa, T = 1443 K
	_database_code_amcsd 0003619
	4.8081 4.8081 16.2756 90 90 120 R-3
	atom x y z occ Uiso
	Ca 0 0 0 .613 .179
	Mg 0 0 0 .387 .179
	Mg 0 0 .5 .613 .179
	Ca 0 0 .5 .387 .179
	C 0 0 .2394 .198
	O .2424 -.0483 .2463 .1630
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	Dolomite
	Antao S M, Mulder W H, Hassan I, Crichton W A, Parise J B
	American Mineralogist 89 (2004) 1142-1147
	Cation disorder in dolomite, CaMg(CO3)2, and its influence on the
	aragonite+magnesite - dolomite reaction boundary
	Sample: P = 3 GPa, T = 1466 K
	_database_code_amcsd 0003620
	4.8072 4.8072 16.3354 90 90 120 R-3
	atom x y z occ Uiso
	Ca 0 0 0 .562 .278
	Mg 0 0 0 .438 .278
	Mg 0 0 .5 .562 .278
	Ca 0 0 .5 .438 .278
	C 0 0 .246 .374
	O .2384 -.0290 .2482 .246
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	CaSO4
	Crichton W A, Parise J B, Antao S M, Grzechnik A
	American Mineralogist 90 (2005) 22-27
	Evidence for monazite-, barite-, and AgMnO4 (distorted barite)-type structures of CaSO4
	at high pressure and temperature
	Sample: P = 11.8 GPa
	_database_code_amcsd 0003661
	6.3769 6.6439 6.1667 90 102.220 90 P2_1/n
	atom x y z Uiso
	Ca .2685 .1592 .0981 .010
	S .3036 .1664 .6278 .010
	O1 .2488 .0003 .4401 .025
	O2 .3573 .3480 .4915 .025
	O3 .4745 .1197 .7932 .025
	O4 .1192 .2202 .7110 .025
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	CaSO4
	Crichton W A, Parise J B, Antao S M, Grzechnik A
	American Mineralogist 90 (2005) 22-27
	Evidence for monazite-, barite-, and AgMnO4 (distorted barite)-type structures of CaSO4
	at high pressure and temperature
	Sample: P = 21 GPa, T = 1450 K
	_database_code_amcsd 0003662
	6.3365 7.5347 4.9532 90 90 90 Pbnm
	atom x y z Uiso
	Ca .1696 .1812 .25 .0298
	S .8166 .5606 .25 .0452
	O1 .5675 .8898 .25 .0334
	O2 .5341 .2141 .25 .0334
	O3 .3193 .4287 .9823 .0334
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	Magnesioferrite
	Antao S M, Hassan I, Parise J B
	American Mineralogist 90 (2005) 219-228
	Cation ordering in magnesioferrite, MgFe2O4, to 982 C using in situ synchrotron X-ray powder diffraction
	Sample: on heating T = 28 C
	_database_code_amcsd 0003675
	8.39704 8.39704 8.39704 90 90 90 *Fd3m
	.125 .125 .125
	atom x y z occ Uiso
	FeT .125 .125 .125 .841 .0011
	MgT .125 .125 .125 .159 .0011
	FeO .5 .5 .5 .5795 .0022
	MgO .5 .5 .5 .4205 .0022
	O .2548 .2548 .2548 .0052
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	Magnesioferrite
	Antao S M, Hassan I, Parise J B
	American Mineralogist 90 (2005) 219-228
	Cation ordering in magnesioferrite, MgFe2O4, to 982 C using
	in situ synchrotron X-ray powder diffraction
	Sample: on heating T = 47 C
	_database_code_amcsd 0003676
	8.39769 8.39769 8.39769 90 90 90 *Fd3m
	.125 .125 .125
	atom x y z occ Uiso
	FeT .125 .125 .125 .84 .0020
	MgT .125 .125 .125 .16 .0020
	FeO .5 .5 .5 .58 .0032
	MgO .5 .5 .5 .42 .0032
	O .2550 .2550 .2550 .0053
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	Magnesioferrite
	Antao S M, Hassan I, Parise J B
	American Mineralogist 90 (2005) 219-228
	Cation ordering in magnesioferrite, MgFe2O4, to 982 C using
	in situ synchrotron X-ray powder diffraction
	Sample: on heating T = 105 C
	_database_code_amcsd 0003677
	8.40360 8.40360 8.40360 90 90 90 *Fd3m
	.125 .125 .125
	atom x y z occ Uiso
	FeT .125 .125 .125 .839 .0025
	MgT .125 .125 .125 .161 .0025
	FeO .5 .5 .5 .5805 .0040
	MgO .5 .5 .5 .4195 .0040
	O .2548 .2548 .2548 .0066
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	Magnesioferrite
	Antao S M, Hassan I, Parise J B
	American Mineralogist 90 (2005) 219-228
	Cation ordering in magnesioferrite, MgFe2O4, to 982 C using
	in situ synchrotron X-ray powder diffraction
	Sample: on heating T = 143 C
	_database_code_amcsd 0003678
	8.40578 8.40578 8.40578 90 90 90 *Fd3m
	.125 .125 .125
	atom x y z occ Uiso
	FeT .125 .125 .125 .839 .0030
	MgT .125 .125 .125 .161 .0030
	FeO .5 .5 .5 .5805 .0047
	MgO .5 .5 .5 .4195 .0047
	O .2549 .2549 .2549 .0070
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	Magnesioferrite
	Antao S M, Hassan I, Parise J B
	American Mineralogist 90 (2005) 219-228
	Cation ordering in magnesioferrite, MgFe2O4, to 982 C using
	in situ synchrotron X-ray powder diffraction
	Sample: on heating T = 200 C
	_database_code_amcsd 0003679
	8.41019 8.41019 8.41019 90 90 90 *Fd3m
	.125 .125 .125
	atom x y z occ Uiso
	FeT .125 .125 .125 .839 .0035
	MgT .125 .125 .125 .161 .0035
	FeO .5 .5 .5 .5805 .0054
	MgO .5 .5 .5 .4195 .0054
	O .2549 .2549 .2549 .0074
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	Magnesioferrite
	Antao S M, Hassan I, Parise J B
	American Mineralogist 90 (2005) 219-228
	Cation ordering in magnesioferrite, MgFe2O4, to 982 C using
	in situ synchrotron X-ray powder diffraction
	Sample: on heating T = 257 C
	_database_code_amcsd 0003680
	8.41634 8.41634 8.41634 90 90 90 *Fd3m
	.125 .125 .125
	atom x y z occ Uiso
	FeT .125 .125 .125 .839 .0047
	MgT .125 .125 .125 .161 .0047
	FeO .5 .5 .5 .5805 .0066
	MgO .5 .5 .5 .4195 .0066
	O .2550 .2550 .2550 .0082
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	Magnesioferrite
	Antao S M, Hassan I, Parise J B
	American Mineralogist 90 (2005) 219-228
	Cation ordering in magnesioferrite, MgFe2O4, to 982 C using
	in situ synchrotron X-ray powder diffraction
	Sample: on heating T = 295 C
	_database_code_amcsd 0003681
	8.42079 8.42079 8.42079 90 90 90 *Fd3m
	.125 .125 .125
	atom x y z occ Uiso
	FeT .125 .125 .125 .836 .0045
	MgT .125 .125 .125 .164 .0045
	FeO .5 .5 .5 .582 .0070
	MgO .5 .5 .5 .418 .0070
	O .2550 .2550 .2550 .0089
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	Magnesioferrite
	Antao S M, Hassan I, Parise J B
	American Mineralogist 90 (2005) 219-228
	Cation ordering in magnesioferrite, MgFe2O4, to 982 C using
	in situ synchrotron X-ray powder diffraction
	Sample: on heating T = 353 C
	_database_code_amcsd 0003682
	8.42712 8.42712 8.42712 90 90 90 *Fd3m
	.125 .125 .125
	atom x y z occ Uiso
	FeT .125 .125 .125 .838 .0063
	MgT .125 .125 .125 .162 .0063
	FeO .5 .5 .5 .581 .0085
	MgO .5 .5 .5 .419 .0085
	O .2549 .2549 .2549 .0097
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	Magnesioferrite
	Antao S M, Hassan I, Parise J B
	American Mineralogist 90 (2005) 219-228
	Cation ordering in magnesioferrite, MgFe2O4, to 982 C using
	in situ synchrotron X-ray powder diffraction
	Sample: on heating T = 410 C
	_database_code_amcsd 0003683
	8.43043 8.43043 8.43043 90 90 90 *Fd3m
	.125 .125 .125
	atom x y z occ Uiso
	FeT .125 .125 .125 .837 .0057
	MgT .125 .125 .125 .163 .0057
	FeO .5 .5 .5 .5815 .0082
	MgO .5 .5 .5 .4185 .0082
	O .2547 .2547 .2547 .0105
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	Magnesioferrite
	Antao S M, Hassan I, Parise J B
	American Mineralogist 90 (2005) 219-228
	Cation ordering in magnesioferrite, MgFe2O4, to 982 C using
	in situ synchrotron X-ray powder diffraction
	Sample: on heating T = 448 C
	_database_code_amcsd 0003684
	8.43439 8.43439 8.43439 90 90 90 *Fd3m
	.125 .125 .125
	atom x y z occ Uiso
	FeT .125 .125 .125 .839 .0060
	MgT .125 .125 .125 .161 .0060
	FeO .5 .5 .5 .5805 .0089
	MgO .5 .5 .5 .4195 .0089
	O .2546 .2546 .2546 .0111
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	Magnesioferrite
	Antao S M, Hassan I, Parise J B
	American Mineralogist 90 (2005) 219-228
	Cation ordering in magnesioferrite, MgFe2O4, to 982 C using
	in situ synchrotron X-ray powder diffraction
	Sample: on heating T = 505 C
	_database_code_amcsd 0003685
	8.43699 8.43699 8.43699 90 90 90 *Fd3m
	.125 .125 .125
	atom x y z occ Uiso
	FeT .125 .125 .125 .85 .0062
	MgT .125 .125 .125 .15 .0062
	FeO .5 .5 .5 .575 .0092
	MgO .5 .5 .5 .425 .0092
	O .2544 .2544 .2544 .0116
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	Magnesioferrite
	Antao S M, Hassan I, Parise J B
	American Mineralogist 90 (2005) 219-228
	Cation ordering in magnesioferrite, MgFe2O4, to 982 C using
	in situ synchrotron X-ray powder diffraction
	Sample: on heating T = 543 C
	_database_code_amcsd 0003686
	8.43829 8.43829 8.43829 90 90 90 *Fd3m
	.125 .125 .125
	atom x y z occ Uiso
	FeT .125 .125 .125 .861 .0066
	MgT .125 .125 .125 .139 .0066
	FeO .5 .5 .5 .5695 .0098
	MgO .5 .5 .5 .4305 .0098
	O .2544 .2544 .2544 .0122
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