Orthopyroxene
	Domeneghetti M C, Tazzoli V, Ballaran T B, Molin G M
	American Mineralogist 81 (1996) 842-846
	Orthopyroxene from the Serra de Mage meteorite: A structure-refinement procedure
	for a Pbca phase coexisting with a C2/c exsolved phase
	Sample Opx SDM N.13, natural
	_database_code_amcsd 0001805
	18.316 8.907 5.218 90 90 90 Pbca
	atom x y z occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
	SiA .22851 .65945 .5520 .993 .0066 .0063 .0034 -.0006 -.0004 .0003
	AlA .22851 .65945 .5520 .014 .0066 .0063 .0034 -.0006 -.0004 .0003
	SiB .47401 .33650 .7950 .993 .0064 .0058 .0031 .0002 -.0004 -.0001
	AlB .47401 .33650 .7950 .014 .0064 .0058 .0031 .0002 -.0004 -.0001
	O1A .3161 .8380 .0440 .0077 .0086 .0043 -.0002 .0003 .0001
	O1B .5625 .3370 .7957 .0057 .0088 .0045 -.0001 -.0018 .0011
	O2A .3111 .5003 .0539 .0098 .0081 .0067 -.0016 -.0028 .0004
	O2B .4341 .4852 .6976 .0112 .0087 .0071 .0017 .0004 .0017
	O3A .1976 .7686 .3243 .0096 .0124 .0061 .0016 -.0003 .0035
	O3B .4473 .2022 .5935 .0105 .0113 .0067 -.0006 -.0006 -.0030
	Mg1 .37537 .65467 .8743 .897 .0084 .0071 .0035 -.0001 -.0006 .0003
	Fe1 .37537 .65467 .8743 .091 .0084 .0071 .0035 -.0001 -.0006 .0003
	Mn1 .37537 .65467 .8743 .003 .0084 .0071 .0035 -.0001 -.0006 .0003
	Cr1 .37537 .65467 .8743 .004 .0084 .0071 .0035 -.0001 -.0006 .0003
	Ti1 .37537 .65467 .8743 .005 .0084 .0071 .0035 -.0001 -.0006 .0003
	Mg2 .37799 .48326 .36791 .237 .0103 .0096 .0042 -.0012 -.0022 .0000
	Fe2 .37799 .48326 .36791 .704 .0103 .0096 .0042 -.0012 -.0022 .0000
	Mn2 .37799 .48326 .36791 .023 .0103 .0096 .0042 -.0012 -.0022 .0000
	Ca2 .37799 .48326 .36791 .036 .0103 .0096 .0042 -.0012 -.0022 .0000
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	Orthopyroxene
	Domeneghetti M C, Tazzoli V, Ballaran T B, Molin G M
	American Mineralogist 81 (1996) 842-846
	Orthopyroxene from the Serra de Mage meteorite: A structure-refinement
	procedure for a Pbca phase coexisting with a C2/c exsolved phase
	Sample Opx SDM N.7, heated
	_database_code_amcsd 0001806
	18.320 8.917 5.219 90 90 90 Pbca
	atom x y z occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
	SiA .22838 .65955 .5514 .993 .0051 .0056 .0041 -.0007 -.0008 .0001
	AlA .22838 .65955 .5514 .014 .0051 .0056 .0041 -.0007 -.0008 .0001
	SiB .47386 .33637 .7946 .993 .0050 .0049 .0043 .0006 -.0001 .0004
	AlB .47386 .33637 .7946 .014 .0050 .0049 .0043 .0006 -.0001 .0004
	O1A .31602 .8387 .0412 .0064 .0078 .0063 .0001 .0001 -.0001
	O1B .56216 .3379 .7951 .0047 .0087 .0068 -.0001 -.0007 .0003
	O2A .31132 .4996 .0517 .0092 .0076 .0074 -.0017 -.0012 .0020
	O2B .43368 .4840 .6951 .0084 .0090 .0077 .0011 -.0007 .0014
	O3A .19772 .7698 .3246 .0077 .0114 .0074 -.0004 -.0012 .0035
	O3B .44762 .2012 .5940 .0084 .0102 .0075 -.0009 -.0010 -.0030
	Mg1 .37563 .65440 .8726 .764 .0069 .0061 .0052 -.0002 -.0009 .0002
	Fe1 .37563 .65440 .8726 .220 .0069 .0061 .0052 -.0002 -.0009 .0002
	Mn1 .37563 .65440 .8726 .007 .0069 .0061 .0052 -.0002 -.0009 .0002
	Cr1 .37563 .65440 .8726 .004 .0069 .0061 .0052 -.0002 -.0009 .0002
	Ti1 .37563 .65440 .8726 .005 .0069 .0061 .0052 -.0002 -.0009 .0002
	Mg2 .37780 .48378 .36644 .364 .0091 .0096 .0068 -.0011 -.0025 -.0002
	Fe2 .37780 .48378 .36644 .581 .0091 .0096 .0068 -.0011 -.0025 -.0002
	Mn2 .37780 .48378 .36644 .019 .0091 .0096 .0068 -.0011 -.0025 -.0002
	Ca2 .37780 .48378 .36644 .036 .0091 .0096 .0068 -.0011 -.0025 -.0002
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	Staurolite
	Comodi P, Montagnoli M, Zanazzi P F, Ballaran T B
	American Mineralogist 87 (2002) 1164-1171
	Isothermal compression of staurolite: A single-crystal study
	Sample: room pressure
	_database_code_amcsd 0002884
	7.886 16.659 5.671 90 90 90 Ccmm
	atom x y z occ Uiso
	SiT1 .13406 .1660 .25 .94 .0072
	AlT1 .13406 .1660 .25 .06 .0072
	FeT2 .3925 0 .25 .84 .0173
	LiT2 .3925 0 .25 .03 .0173
	ZnT2 .3925 0 .25 .01 .0173
	MnT2 .3925 0 .25 .01 .0173
	AlM1 .5 .1752 0 .97 .0077
	FeM1 .5 .1752 0 .01 .0077
	MgM1 .5 .1752 0 .02 .0077
	AlM2 .2633 .4105 .25 .97 .0086
	FeM2 .2633 .4105 .25 .01 .0086
	MgM2 .2633 .4105 .25 .02 .0086
	AlM3 0 0 0 .87 .008
	MgM3 0 0 0 .13 .008
	FeM4 .5 0 0 .84 .02
	ZnM4 .5 0 0 .01 .02
	LiM4 .5 0 0 .03 .02
	MnM4 .5 0 0 .01 .02
	O1 .2349 0 .9658 .0105
	O2 .2550 .1613 .0153 .0084
	O3 .0016 .0891 .25 .0107
	O4 .0213 .2492 .25 .0086
	O5 .5268 .1001 .25 .0083
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	Staurolite
	Comodi P, Montagnoli M, Zanazzi P F, Ballaran T B
	American Mineralogist 87 (2002) 1164-1171
	Isothermal compression of staurolite: A single-crystal study
	Sample: P = 2.48 GPa
	_database_code_amcsd 0002885
	7.848 16.580 5.641 90 90 90 Ccmm
	atom x y z occ Uiso
	SiT1 .1333 .1665 .25 .94 .0061
	AlT1 .1333 .1665 .25 .06 .0061
	FeT2 .3927 0 .25 .84 .021
	LiT2 .3927 0 .25 .03 .021
	ZnT2 .3927 0 .25 .01 .021
	MnT2 .3927 0 .25 .01 .021
	AlM1 .5 .1755 0 .97 .0047
	FeM1 .5 .1755 0 .01 .0047
	MgM1 .5 .1755 0 .02 .0047
	AlM2 .2636 .4099 .25 .97 .007
	FeM2 .2636 .4099 .25 .01 .007
	MgM2 .2636 .4099 .25 .02 .007
	AlM3 0 0 0 .87 .008
	MgM3 0 0 0 .13 .008
	FeM4 .5 0 0 .84 .001
	ZnM4 .5 0 0 .01 .001
	LiM4 .5 0 0 .03 .001
	MnM4 .5 0 0 .01 .001
	O1 .2342 0 .966 .009
	O2 .2544 .1623 .015 .005
	O3 .0021 .0892 .25 .005
	O4 .0219 .2489 .25 .004
	O5 .5263 .1010 .25 .006
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	Staurolite
	Comodi P, Montagnoli M, Zanazzi P F, Ballaran T B
	American Mineralogist 87 (2002) 1164-1171
	Isothermal compression of staurolite: A single-crystal study
	Sample: P = 4.15 GPa
	_database_code_amcsd 0002886
	7.820 16.510 5.626 90 90 90 Ccmm
	atom x y z occ Uiso
	SiT1 .1339 .1661 .25 .94 .0071
	AlT1 .1339 .1661 .25 .06 .0071
	FeT2 .3925 0 .25 .84 .021
	LiT2 .3925 0 .25 .03 .021
	ZnT2 .3925 0 .25 .01 .021
	MnT2 .3925 0 .25 .01 .021
	AlM1 .5 .1757 0 .97 .006
	FeM1 .5 .1757 0 .01 .006
	MgM1 .5 .1757 0 .02 .006
	AlM2 .2636 .4100 .25 .97 .010
	FeM2 .2636 .4100 .25 .01 .010
	MgM2 .2636 .4100 .25 .02 .010
	AlM3 0 0 0 .87 .005
	MgM3 0 0 0 .13 .005
	FeM4 .5 0 0 .84 .005
	ZnM4 .5 0 0 .01 .005
	LiM4 .5 0 0 .03 .005
	MnM4 .5 0 0 .01 .005
	O1 .235 0 .968 .012
	O2 .2540 .1603 .0147 .010
	O3 .002 .0889 .25 .009
	O4 .022 .2493 .25 .009
	O5 .5276 .1006 .25 .008
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	Staurolite
	Comodi P, Montagnoli M, Zanazzi P F, Ballaran T B
	American Mineralogist 87 (2002) 1164-1171
	Isothermal compression of staurolite: A single-crystal study
	Sample: P = 5.43 GPa
	_database_code_amcsd 0002887
	7.814 16.480 5.617 90 90 90 Ccmm
	atom x y z occ Uiso
	SiT1 .1342 .1667 .25 .94 .006
	AlT1 .1342 .1667 .25 .06 .006
	FeT2 .3926 0 .25 .84 .016
	LiT2 .3926 0 .25 .03 .016
	ZnT2 .3926 0 .25 .01 .016
	MnT2 .3926 0 .25 .01 .016
	AlM1 .5 .1757 0 .97 .008
	FeM1 .5 .1757 0 .01 .008
	MgM1 .5 .1757 0 .02 .008
	AlM2 .2631 .4103 .25 .97 .009
	FeM2 .2631 .4103 .25 .01 .009
	MgM2 .2631 .4103 .25 .02 .009
	AlM3 0 0 0 .87 .009
	MgM3 0 0 0 .13 .009
	FeM4 .5 0 0 .84 .06
	ZnM4 .5 0 0 .01 .06
	LiM4 .5 0 0 .03 .06
	MnM4 .5 0 0 .01 .06
	O1 .235 0 .968 .009
	O2 .2558 .1630 .014 .003
	O3 .001 .087 .25 .003
	O4 .018 .247 .25 .007
	O5 .527 .100 .25 .006
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	Staurolite
	Comodi P, Montagnoli M, Zanazzi P F, Ballaran T B
	American Mineralogist 87 (2002) 1164-1171
	Isothermal compression of staurolite: A single-crystal study
	Sample: P = 6.84 GPa
	_database_code_amcsd 0002888
	7.792 16.465 5.599 90 90 90 Ccmm
	atom x y z occ Uiso
	SiT1 .1335 .1668 .25 .94 .0046
	AlT1 .1335 .1668 .25 .06 .0046
	FeT2 .3935 0 .25 .84 .016
	LiT2 .3935 0 .25 .03 .016
	ZnT2 .3935 0 .25 .01 .016
	MnT2 .3935 0 .25 .01 .016
	AlM1 .5 .1760 0 .97 .008
	FeM1 .5 .1760 0 .01 .008
	MgM1 .5 .1760 0 .02 .008
	AlM2 .2638 .4105 .25 .97 .009
	FeM2 .2638 .4105 .25 .01 .009
	MgM2 .2638 .4105 .25 .02 .009
	AlM3 0 0 0 .87 .009
	MgM3 0 0 0 .13 .009
	FeM4 .5 0 0 .84 .04
	ZnM4 .5 0 0 .01 .04
	LiM4 .5 0 0 .03 .04
	MnM4 .5 0 0 .01 .04
	O1 .236 0 .969 .011
	O2 .2552 .1629 .014 .003
	O3 .0018 .087 .25 .003
	O4 .016 .246 .25 .005
	O5 .526 .099 .25 .004
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	Staurolite
	Comodi P, Montagnoli M, Zanazzi P F, Ballaran T B
	American Mineralogist 87 (2002) 1164-1171
	Isothermal compression of staurolite: A single-crystal study
	Sample: P = 8.74 GPa
	_database_code_amcsd 0002889
	7.779 16.416 5.586 90 90 90 Ccmm
	atom x y z occ Uiso
	SiT1 .1336 .1665 .25 .94 .0069
	AlT1 .1336 .1665 .25 .06 .0069
	FeT2 .3935 0 .25 .84 .018
	LiT2 .3935 0 .25 .03 .018
	ZnT2 .3935 0 .25 .01 .018
	MnT2 .3935 0 .25 .01 .018
	AlM1 .5 .1752 0 .97 .009
	FeM1 .5 .1752 0 .01 .009
	MgM1 .5 .1752 0 .02 .009
	AlM2 .2637 .4098 .25 .97 .0089
	FeM2 .2637 .4098 .25 .01 .0089
	MgM2 .2637 .4098 .25 .02 .0089
	AlM3 0 0 0 .87 .006
	MgM3 0 0 0 .13 .006
	FeM4 .5 0 0 .84 .001
	ZnM4 .5 0 0 .01 .001
	LiM4 .5 0 0 .03 .001
	MnM4 .5 0 0 .01 .001
	O1 .238 0 .970 .009
	O2 .2546 .1614 .0137 .007
	O3 .0019 .0870 .25 .003
	O4 .017 .2472 .25 .009
	O5 .5237 .098 .25 .007
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	Pigeonite
	Nestola F, Tribaudino M, Ballaran T B
	American Mineralogist 89 (2004) 189-196
	High pressure behavior, transformation and crystal structure of synthetic iron-free pigeonite
	Sample: P = 0 GPa
	_database_code_amcsd 0003197
	9.646 8.842 5.201 90 108.35 90 P2_1/c
	atom x y z occ Biso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
	MgM2 .2553 .0174 .2223 .85 1.7 .0210 .0196 .0174 .0043 -.0059 .0042
	CaM2 .2553 .0174 .2223 .15 1.7 .0210 .0196 .0174 .0043 -.0059 .0042
	MgM1 .2509 .6538 .2217 .71
	SiTA .0424 .3409 .2873 .62
	SiTB .5505 .8378 .2329 .65
	O1A .8671 .3394 .178 .78
	O2A .1207 .5016 .324 .79
	O3A .1067 .2738 .600 .80
	O1B .3739 .8398 .128 .79
	O2B .6307 .9852 .381 1.26
	O3B .6047 .7009 .467 1.03
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	Pigeonite
	Nestola F, Tribaudino M, Ballaran T B
	American Mineralogist 89 (2004) 189-196
	High pressure behavior, transformation and crystal structure of synthetic iron-free pigeonite
	Sample: P = 2.6 GPa
	_database_code_amcsd 0003198
	9.546 8.732 5.149 90 108.12 90 P2_1/c
	atom x y z occ Biso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
	MgM2 .2562 .0196 .2202 .85 1.1 .0117 .0192 .0110 .0062 .0053 .0040
	CaM2 .2562 .0196 .2202 .15 1.1 .0117 .0192 .0110 .0062 .0053 .0040
	MgM1 .2504 .6552 .2216 .75
	SiTA .0422 .3415 .2862 .66
	SiTB .5520 .8387 .2281 .72
	O1A .8656 .3394 .182 .79
	O2A .1206 .5034 .319 .7
	O3A .1054 .2748 .600 1.0
	O1B .3735 .8383 .1265 .8
	O2B .6293 .9861 .382 1.3
	O3B .6062 .6986 .458 .9
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	Pigeonite
	Nestola F, Tribaudino M, Ballaran T B
	American Mineralogist 89 (2004) 189-196
	High pressure behavior, transformation and crystal structure of synthetic iron-free pigeonite
	Sample: P = 4.5 GPa
	_database_code_amcsd 0003199
	9.523 8.700 5.136 90 107.80 90 P2_1/c
	atom x y z occ Biso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
	MgM2 .2562 .0204 .2179 .85 1.2 .0150 .0158 .0106 .0020 -.0012 .0052
	CaM2 .2562 .0204 .2179 .15 1.2 .0150 .0158 .0106 .0020 -.0012 .0052
	MgM1 .2514 .6559 .2192 .63
	SiTA .0416 .3424 .2866 .54
	SiTB .5516 .8381 .2289 .57
	O1A .865 .3401 .182 .79
	O2A .1194 .5051 .318 .63
	O3A .1076 .2756 .603 .87
	O1B .3752 .8389 .124 .71
	O2B .6321 .9871 .383 1.03
	O3B .6086 .6961 .455 .87
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	Pigeonite
	Nestola F, Tribaudino M, Ballaran T B
	American Mineralogist 89 (2004) 189-196
	High pressure behavior, transformation and crystal structure of synthetic iron-free pigeonite
	Sample: P = 6.2 GPa
	_database_code_amcsd 0003200
	9.291 8.679 4.963 90 102.22 90 C2/c
	atom x y z occ Biso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
	MgM2 0 .2789 .25 .85 .8 .0093 .0147 .0073 0 .0017 0
	CaM2 0 .2789 .25 .15 .8 .0093 .0147 .0073 0 .0017 0
	MgM1 0 .9065 .25 .55
	SiT .2976 .0918 .2139 .49
	O1 .1214 .0905 .139 .63
	O2 .3764 .2391 .364 .83
	O3 .3546 .0562 .925 .69
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	Edingtonite
	Gatta G D, Ballaran T B, Comodi P, Zanazzi P F
	American Mineralogist 89 (2004) 633-639
	Isothermal equation of state and compressional behavior of tetragonal edingtonite
	Sample at P = 0.0001 GPa in air
	_database_code_amcsd 0003529
	9.5909 9.5909 6.5339 90 90 90 P-42_1m
	atom x y z occ Uiso
	Ba1 .5 .0 .64292 .79 .01583
	Ba2 .5 .0 .5938 .15 .0138
	SiT1 .0 .0 .0 .60 .00933
	AlT1 .0 .0 .0 .40 .00933
	SiT2 -.17347 .09318 .38107 .61 .00934
	AlT2 -.17347 .09318 .38107 .39 .00934
	O1 .17297 .32703 .62436 .01337
	O23 -.04481 .19643 .46501 .01664
	O45 -.13667 .03769 .14424 .01659
	Wat1 .17659 .32341 .1461 .79 .0310
	Wat2 .37786 .12214 -.0251 .98 .0581
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	Edingtonite
	Gatta G D, Ballaran T B, Comodi P, Zanazzi P F
	American Mineralogist 89 (2004) 633-639
	Isothermal equation of state and compressional behavior of tetragonal edingtonite
	Sample at P = 0.0001 GPa in diamond cell
	_database_code_amcsd 0003530
	9.5909 9.5909 6.5339 90 90 90 P-42_1m
	atom x y z occ Uiso
	Ba1 .5 .0 .6448 .76 .0193
	Ba2 .5 .0 .5938 .15 .0269
	SiT1 .0 .0 .0 .60 .0148
	AlT1 .0 .0 .0 .40 .0148
	SiT2 -.17337 .09321 .38132 .61 .01698
	AlT2 -.17337 .09321 .38132 .39 .01698
	O1 .17285 .32715 .6195 .0209
	O23 -.04456 .1945 .4665 .0227
	O45 -.1364 .03823 .1456 .0219
	Wat1 .1786 .3213 .1405 .74 .0376
	Wat2 .3740 .1259 -.0192 .92 .066
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	Edingtonite
	Gatta G D, Ballaran T B, Comodi P, Zanazzi P F
	American Mineralogist 89 (2004) 633-639
	Isothermal equation of state and compressional behavior of tetragonal edingtonite
	Sample at P = 2.285 GPa
	_database_code_amcsd 0003531
	9.4669 9.4669 6.4765 90 90 90 P-42_1m
	atom x y z occ Uiso
	Ba1 .5 .0 .64407 .84 .0156
	Ba2 .5 .0 .599 .04 .035
	SiT1 .0 .0 .0 .60 .0185
	AlT1 .0 .0 .0 .40 .0185
	SiT2 -.17650 .08882 .38125 .61 .01860
	AlT2 -.17650 .08882 .38125 .39 .01860
	O1 .16745 .33255 .6277 .0179
	O23 -.05014 .19435 .4589 .0229
	O45 -.14302 .03088 .1435 .0242
	Wat1 .1793 .3206 .1552 .74 .0160
	Wat2 .3774 .1225 -.0136 .92 .0499
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	Edingtonite
	Gatta G D, Ballaran T B, Comodi P, Zanazzi P F
	American Mineralogist 89 (2004) 633-639
	Isothermal equation of state and compressional behavior of tetragonal edingtonite
	Sample at P = 4.611 GPa
	_database_code_amcsd 0003532
	9.3466 9.3466 6.42705 90 90 90 P-42_1m
	atom x y z occ Uiso
	Ba1 .5 .0 .64515 .89 .01287
	SiT1 .0 .0 .0 .60 .0170
	AlT1 .0 .0 .0 .40 .0170
	SiT2 -.17921 .08614 .38026 .61 .0139
	AlT2 -.17921 .08614 .38026 .39 .0139
	O1 .1588 .3411 .6303 .0153
	O23 -.0508 .1909 .4544 .0236
	O45 -.1480 .0230 .1438 .0203
	Wat1 .1851 .3148 .1613 .74 .0106
	Wat2 .3757 .1243 -.0170 .92 .0446
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	Wadsleyite
	Jacobsen S D, Demouchy S, Frost D J, Ballaran T B, Kung J
	American Mineralogist 90 (2005) 61-70
	A systematic study of OH in hydrous wadsleyite from polarized FTIR spectroscopy and
	single-crystal X-ray diffraction: Oxygen sites for hydrogen storage in Earth's interior
	Sample: ~150 wt ppm H2O
	_database_code_amcsd 0003663
	5.6998 11.4383 8.2573 90 90 90 Imma
	atom x y z Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
	Mg1 0 0 0 .00440 .0047 .0036 .0049 0 0 -.00038
	Mg2 0 .25 .97029 .00437 .0052 .0040 .0039 0 0 0
	Mg3 .25 .12748 .25 .00470 .0042 .0044 .0056 0 -.00087 0
	Si 0 .11978 .61685 .00305 .00302 .00288 .00324 0 0 .00018
	O1 0 .25 .21689 .00441 .0044 .0040 .0048 0 0 0
	O2 0 .25 .71691 .00473 .0066 .0032 .0043 0 0 0
	O3 0 .98983 .25540 .00504 .0057 .0049 .0046 0 0 .0011
	O4 .26133 .12261 .99250 .00473 .0045 .0049 .0048 .0000 .00080 .0001
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	Wadsleyite
	Jacobsen S D, Demouchy S, Frost D J, Ballaran T B, Kung J
	American Mineralogist 90 (2005) 61-70
	A systematic study of OH in hydrous wadsleyite from polarized FTIR spectroscopy and
	single-crystal X-ray diffraction: Oxygen sites for hydrogen storage in Earth's interior
	Sample: ~3200 wt ppm H2O
	_database_code_amcsd 0003664
	5.6941 11.4597 8.2556 90 90 90 Imma
	atom x y z Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
	Mg1 0 0 0 .00647 .0068 .0049 .0077 0 0 .00015
	Mg2 0 .25 .97035 .00547 .0064 .0048 .0052 0 0 0
	Mg3 .25 .12650 .25 .00571 .0050 .0064 .0057 0 -.00072 0
	Si 0 .12011 .61651 .00367 .00348 .00373 .00379 0 0 .00003
	O1 0 .25 .21848 .00600 .0048 .0064 .0068 0 0 0
	O2 0 .25 .71663 .00541 .0077 .0042 .0044 0 0 0
	O3 0 .98934 .25571 .00579 .0068 .0055 .0050 0 0 .0011
	O4 .26098 .12288 .99297 .00559 .0049 .0060 .0058 .0000 .00087 .0001
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	Wadsleyite
	Jacobsen S D, Demouchy S, Frost D J, Ballaran T B, Kung J
	American Mineralogist 90 (2005) 61-70
	A systematic study of OH in hydrous wadsleyite from polarized FTIR spectroscopy and
	single-crystal X-ray diffraction: Oxygen sites for hydrogen storage in Earth's interior
	Sample: ~9600 wt ppm H2O
	_database_code_amcsd 0003665
	5.6890 11.4830 8.2527 90 90 90 Imma
	atom x y z Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
	Mg1 0 0 0 .00804 .0093 .0049 .0099 0 0 .0009
	Mg2 0 .25 .97013 .00584 .0073 .0048 .0054 0 0 0
	Mg3 .25 .12516 .25 .00660 .0054 .0084 .0060 0 -.00077 0
	Si 0 .12033 .61619 .00460 .00479 .00470 .00432 0 0 -.00017
	O1 0 .25 .21995 .00702 .0051 .0084 .0076 0 0 0
	O2 0 .25 .71649 .00622 .0085 .0061 .0040 0 0 0
	O3 0 .98863 .25578 .00663 .0068 .0074 .0058 0 0 .0007
	O4 .26092 .12317 .99359 .00615 .0056 .0067 .0062 .0003 .00071 .0003
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	Levyne-Ca
	Gatta G D, Comodi P, Zanazzi P F, Ballaran T B
	American Mineralogist 90 (2005) 645-652
	Anomalous elastic behavior and high-pressure structural evolution of zeolite levyne
	Locality: Beech Creek, Grant County, Oregon
	P = .0001 GPa uncompressed
	_database_code_amcsd 0003750
	13.335 13.335 22.823 90 90 120 R-3m
	atom x y z occ Uiso
	Ca1 0 0 .1403 .77 .023
	Ca2 0 0 .2844 .23 .059
	K4 0 0 .431 .24 .14
	Na5 0 0 .5 .3 .005
	Si1 .0002 .2323 .07008 .637 .0149
	Al1 .0002 .2323 .07008 .363 .0149
	Si2 .2391 0 .5 .797 .0134
	Al2 .2391 0 .5 .203 .0134
	O1 .0349 .3500 .1081 .0323
	O2 .0915 -.0915 .0835 .028
	O3 .1288 -.1288 -.0919 .030
	O4 .2630 0 0 .033
	O5 .2225 -.2225 .1796 .031
	Wat1 .1533 .0766 .2107 .059
	Wat2 .1218 .243 .2854 .159
	Wat3 .158 .079 .3496 .173
	Wat4 .210 .421 .287 .13 .04
	Download AMC data (View Text File) Download CIF data (View Text File) Download diffraction data (View Text File) View JMOL 3-D Structure
	Levyne-Ca
	Gatta G D, Comodi P, Zanazzi P F, Ballaran T B
	American Mineralogist 90 (2005) 645-652
	Anomalous elastic behavior and high-pressure structural evolution of zeolite levyne
	Locality: Beech Creek, Grant County, Oregon
	P = .79 GPa
	_database_code_amcsd 0003751
	13.196 13.196 22.895 90 90 120 R-3m
	atom x y z occ Uiso
	Ca1 0 0 .136 .65 .026
	Ca2 0 0 .280 .49 .04
	K4 0 0 .437 .28 .01
	Na5 0 0 .5 .4 .08
	Si1 .0004 .2347 .0678 .637 .012
	Al1 .0004 .2347 .0678 .363 .012
	Si2 .2422 0 .5 .797 .006
	Al2 .2422 0 .5 .203 .006
	O1 .028 .348 .1085 .043
	O2 .0976 -.0975 .078 .041
	O3 .1281 -.1281 -.086 .033
	O4 .273 0 0 .029
	O5 .2196 -.2196 .1743 .014
	Wat1 .152 .076 .201 .042
	Wat2 .119 .239 .285 .08
	Wat3 .156 .078 .354 .07
	Wat4 .219 .438 .286 .13 .01
	Download AMC data (View Text File) Download CIF data (View Text File) Download diffraction data (View Text File) View JMOL 3-D Structure
	Levyne-Ca
	Gatta G D, Comodi P, Zanazzi P F, Ballaran T B
	American Mineralogist 90 (2005) 645-652
	Anomalous elastic behavior and high-pressure structural evolution of zeolite levyne
	Locality: Beech Creek, Grant County, Oregon
	P = 3.0 GPa
	_database_code_amcsd 0003752
	13.000 13.000 22.676 90 90 120 R-3m
	atom x y z occ Uiso
	Ca1 0 0 .134 .64 .027
	Ca2 0 0 .276 .64 .033
	K4 0 0 .422 .28 .01
	Na5 0 0 .5 .5 .04
	Si1 .0005 .2365 .0668 .637 .013
	Al1 .0005 .2365 .0668 .363 .013
	Si2 .2438 0 .5 .797 .008
	Al2 .2438 0 .5 .203 .008
	O1 .024 .346 .1092 .079
	O2 .1004 -.1004 .077 .053
	O3 .1269 -.1269 -.083 .039
	O4 .274 0 0 .038
	O5 .2182 -.2182 .1719 .017
	Wat1 .153 .0763 .202 .021
	Wat2 .118 .237 .291 .048
	Wat3 .158 .079 .355 .07
	Wat4 .228 .456 .267 .12 .02
	Download AMC data (View Text File) Download CIF data (View Text File) Download diffraction data (View Text File) View JMOL 3-D Structure
	Levyne-Ca
	Gatta G D, Comodi P, Zanazzi P F, Ballaran T B
	American Mineralogist 90 (2005) 645-652
	Anomalous elastic behavior and high-pressure structural evolution of zeolite levyne
	Locality: Beech Creek, Grant County, Oregon
	P = .0001 GPa decompressed
	_database_code_amcsd 0003753
	13.327 13.327 22.861 90 90 120 R-3m
	atom x y z occ Uiso
	Ca1 0 0 .1364 .77 .031
	Ca2 0 0 .2815 .31 .056
	K4 0 0 .444 .25 .066
	Na5 0 0 .5 .1 .01
	Si1 -.0003 .2335 .06896 .637 .0160
	Al1 -.0003 .2335 .06896 .363 .0160
	Si2 .2399 0 .5 .797 .0145
	Al2 .2399 0 .5 .203 .0145
	O1 .0334 .3500 .1080 .035
	O2 .0925 -.0925 .0816 .032
	O3 .1285 -.1285 -.0899 .035
	O4 .2687 0 0 .034
	O5 .2219 -.2219 .1783 .034
	Wat1 .1528 .0764 .2093 .060
	Wat2 .1207 .241 .2866 .133
	Wat3 .156 .078 .3523 .142
	Wat4 .210 .420 .2871 .24 .028
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	Analcime
	Gatta G D, Nestola F, Ballaran T B
	American Mineralogist 91 (2006) 568-578
	Elastic behavior, phase transition, and pressure induced
	structural evolution of analcime
	Locality: Su Marralzu, Sardinia, Italy
	Sample: P = .0001 GPa in air
	_database_code_amcsd 0004133
	13.7065 13.7065 13.7065 90 90 90 Ia-3d
	atom x y z occ Uiso
	Na .125 0 .25 .570 .036
	Si -.125 .16224 -.08776 .699 .0119
	Al -.125 .16224 -.08776 .301 .0119
	O -.1160 .14526 .03049 .0332
	Wat .125 .125 .125 .092
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	Analcime
	Gatta G D, Nestola F, Ballaran T B
	American Mineralogist 91 (2006) 568-578
	Elastic behavior, phase transition, and pressure induced
	structural evolution of analcime
	Locality: Su Marralzu, Sardinia, Italy
	Sample: P = .0001 GPa in DAC
	_database_code_amcsd 0004134
	13.6999 13.6999 13.6999 90 90 90 Ia-3d
	atom x y z occ Uiso
	Na .125 0 .25 .570 .0374
	Si -.125 .1616 -.0884 .699 .012
	Al -.125 .1616 -.0884 .301 .012
	O -.1148 .1459 .0306 .025
	Wat .125 .125 .125 .091
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	Analcime
	Gatta G D, Nestola F, Ballaran T B
	American Mineralogist 91 (2006) 568-578
	Elastic behavior, phase transition, and pressure induced
	structural evolution of analcime
	Locality: Su Marralzu, Sardinia, Italy
	Sample: P = .91 GPa
	_database_code_amcsd 0004135
	13.6288 13.6288 13.6288 90 90 90 Ia-3d
	atom x y z occ Uiso
	Na .125 0 .25 .570 .0351
	Si -.125 .1617 -.0882 .699 .012
	Al -.125 .1617 -.0882 .301 .012
	O -.1149 .1461 .0314 .035
	Wat .125 .125 .125 .098
	Download AMC data (View Text File) Download CIF data (View Text File) Download diffraction data (View Text File) View JMOL 3-D Structure
	Analcime
	Gatta G D, Nestola F, Ballaran T B
	American Mineralogist 91 (2006) 568-578
	Elastic behavior, phase transition, and pressure induced
	structural evolution of analcime
	Locality: Su Marralzu, Sardinia, Italy
	Sample: P = 1.23 GPa
	_database_code_amcsd 0004136
	13.5574 13.5119 13.5082 89.600 89.162 90.798 P-1
	atom x y z occ Uiso
	Na1 .631 .499 .729 .570 .047
	Na2 .145 .965 .274 .570 .047
	Na3 .864 .484 .229 .570 .047
	Na4 .588 .991 .213 .570 .047
	Na5 .735 .625 .495 .570 .047
	Na6 .767 .849 .997 .570 .047
	Na7 .263 .860 .501 .570 .047
	Na8 .763 .353 .002 .570 .047
	Na9 .483 .771 .618 .570 .047
	Na10 .996 .258 .121 .570 .047
	Na11 .017 .742 .384 .570 .047
	Na12 .492 .754 .118 .570 .047
	Si1 .628 .654 .895 .699 .0023
	Al1 .628 .654 .895 .301 .0023
	Si2 .876 .839 .583 .699 .0023
	Al2 .876 .839 .583 .301 .0023
	Si3 .849 .685 .097 .699 .0023
	Al3 .849 .685 .097 .301 .0023
	Si4 .625 .845 .402 .699 .0023
	Al4 .625 .845 .402 .301 .0023
	Si5 .889 .634 .668 .699 .0023
	Al5 .889 .634 .668 .301 .0023
	Si6 .607 .869 .834 .699 .0023
	Al6 .607 .869 .834 .301 .0023
	Si7 .580 .619 .352 .699 .0023
	Al7 .580 .619 .352 .301 .0023
	Si8 .915 .894 .177 .699 .0023
	Al8 .915 .894 .177 .301 .0023
	Si9 .621 .157 .088 .699 .0023
	Al9 .621 .157 .088 .301 .0023
	Si10 .104 .643 .584 .699 .0023
	Al10 .104 .643 .584 .301 .0023
	Si11 .880 .175 .905 .699 .0023
	Al11 .880 .175 .905 .301 .0023
	Si12 .629 .336 .575 .699 .0023
	Al12 .629 .336 .575 .301 .0023
	Si13 .084 .860 .669 .699 .0023
	Al13 .084 .860 .669 .301 .0023
	Si14 .586 .373 .149 .699 .0023
	Al14 .586 .373 .149 .301 .0023
	Si15 .418 .875 .343 .699 .0023
	Al15 .418 .875 .343 .301 .0023
	Si16 .938 .392 .837 .699 .0023
	Al16 .938 .392 .837 .301 .0023
	Si17 .672 .909 .612 .699 .0023
	Al17 .672 .909 .612 .301 .0023
	Si18 .851 .595 .882 .699 .0023
	Al18 .851 .595 .882 .301 .0023
	Si19 .851 .922 .377 .699 .0023
	Al19 .851 .922 .377 .301 .0023
	Si20 .629 .608 .114 .699 .0023
	Al20 .629 .608 .114 .301 .0023
	Si21 .681 .421 .356 .699 .0023
	Al21 .681 .421 .356 .301 .0023
	Si22 .817 .098 .123 .699 .0023
	Al22 .817 .098 .123 .301 .0023
	Si23 .823 .416 .634 .699 .0023
	Al23 .823 .416 .634 .301 .0023
	Si24 .339 .909 .134 .699 .0023
	Al24 .339 .909 .134 .301 .0023
	O1 .625 .849 .713 .006
	O2 .894 .659 .789 .006
	O3 .926 .881 .298 .006
	O4 .582 .626 .229 .006
	O5 .369 .634 .738 .006
	O6 .887 .151 .213 .006
	O7 .107 .626 .277 .006
	O8 .416 .868 .219 .006
	O9 .608 .859 .525 .006
	O10 .863 .667 .978 .006
	O11 .894 .854 .466 .006
	O12 .586 .643 .007 .006
	O13 .347 .646 .544 .006
	O14 .856 .154 .022 .006
	O15 .120 .612 .469 .006
	O16 .391 .883 .026 .006
	O17 .726 .583 .884 .006
	O18 .787 .908 .631 .006
	O19 .745 .628 .131 .006
	O20 .733 .887 .359 .006
	O21 .707 .109 .155 .006
	O22 .196 .584 .644 .006
	O23 .778 .122 .863 .006
	O24 .713 .362 .660 .006
	O25 .361 .974 .380 .006
	O26 .882 .479 .897 .006
	O27 .859 .043 .389 .006
	O28 .621 .482 .097 .006
	O29 .656 .534 .389 .006
	O30 .857 .986 .132 .006
	O31 .815 .539 .635 .006
	O32 .665 .968 .872 .006
	O33 .839 .726 .608 .006
	O34 .659 .772 .883 .006
	O35 .622 .725 .395 .006
	O36 .858 .798 .134 .006
	O37 .123 .763 .606 .006
	O38 .620 .279 .079 .006
	O39 .591 .221 .583 .006
	O40 .884 .296 .897 .006
	O41 .532 .624 .826 .006
	O42 .963 .872 .662 .006
	O43 .062 .381 .846 .006
	O44 .536 .908 .359 .006
	O45 .484 .877 .853 .006
	O46 .997 .604 .628 .006
	O47 .031 .888 .138 .006
	O48 .532 .405 .604 .006
	Wat1 .603 .650 .607 .047
	Wat2 .099 .079 .119 .047
	Wat3 .867 .637 .369 .047
	Wat4 .606 .880 .109 .047
	Wat5 .385 .921 .637 .047
	Wat6 .874 .359 .134 .047
	Wat7 .158 .843 .357 .047
	Wat8 .654 .380 .861 .047
	Download AMC data (View Text File) Download CIF data (View Text File) Download diffraction data (View Text File) View JMOL 3-D Structure
	Analcime
	Gatta G D, Nestola F, Ballaran T B
	American Mineralogist 91 (2006) 568-578
	Elastic behavior, phase transition, and pressure induced
	structural evolution of analcime
	Locality: Su Marralzu, Sardinia, Italy
	Sample: P = 2.12 GPa
	_database_code_amcsd 0004137
	13.4464 13.3657 13.3449 89.691 88.152 90.034 P-1
	atom x y z occ Uiso
	Na1 .550 .488 .717 .570 .04
	Na2 .123 .978 .256 .570 .04
	Na3 .855 .502 .238 .570 .04
	Na4 .579 .966 .222 .570 .04
	Na5 .750 .634 .498 .570 .04
	Na6 .768 .861 .002 .570 .04
	Na7 .266 .892 .504 .570 .04
	Na8 .768 .345 .998 .570 .04
	Na9 .496 .764 .621 .570 .04
	Na10 .991 .268 .111 .570 .04
	Na11 .030 .769 .396 .570 .04
	Na12 .476 .736 .117 .570 .04
	Si1 .629 .641 .903 .699 .002
	Al1 .629 .641 .903 .301 .002
	Si2 .877 .844 .577 .699 .002
	Al2 .877 .844 .577 .301 .002
	Si3 .854 .667 .101 .699 .002
	Al3 .854 .667 .101 .301 .002
	Si4 .640 .824 .385 .699 .002
	Al4 .640 .824 .385 .301 .002
	Si5 .883 .634 .663 .699 .002
	Al5 .883 .634 .663 .301 .002
	Si6 .612 .860 .815 .699 .002
	Al6 .612 .860 .815 .301 .002
	Si7 .574 .598 .348 .699 .002
	Al7 .574 .598 .348 .301 .002
	Si8 .906 .899 .163 .699 .002
	Al8 .906 .899 .163 .301 .002
	Si9 .605 .143 .082 .699 .002
	Al9 .605 .143 .082 .301 .002
	Si10 .112 .652 .604 .699 .002
	Al10 .112 .652 .604 .301 .002
	Si11 .886 .164 .919 .699 .002
	Al11 .886 .164 .919 .301 .002
	Si12 .636 .333 .579 .699 .002
	Al12 .636 .333 .579 .301 .002
	Si13 .072 .863 .659 .699 .002
	Al13 .072 .863 .659 .301 .002
	Si14 .594 .370 .157 .699 .002
	Al14 .594 .370 .157 .301 .002
	Si15 .426 .881 .335 .699 .002
	Al15 .426 .881 .335 .301 .002
	Si16 .951 .379 .820 .699 .002
	Al16 .951 .379 .820 .301 .002
	Si17 .666 .908 .607 .699 .002
	Al17 .666 .908 .607 .301 .002
	Si18 .853 .584 .886 .699 .002
	Al18 .853 .584 .886 .301 .002
	Si19 .859 .918 .368 .699 .002
	Al19 .859 .918 .368 .301 .002
	Si20 .628 .594 .121 .699 .002
	Al20 .628 .594 .121 .301 .002
	Si21 .682 .391 .362 .699 .002
	Al21 .682 .391 .362 .301 .002
	Si22 .818 .099 .148 .699 .002
	Al22 .818 .099 .148 .301 .002
	Si23 .831 .420 .621 .699 .002
	Al23 .831 .420 .621 .301 .002
	Si24 .319 .926 .141 .699 .002
	Al24 .319 .926 .141 .301 .002
	O1 .615 .837 .697 .005
	O2 .885 .649 .784 .005
	O3 .930 .872 .280 .005
	O4 .555 .602 .226 .005
	O5 .368 .664 .732 .005
	O6 .894 .147 .222 .005
	O7 .094 .620 .292 .005
	O8 .398 .871 .215 .005
	O9 .625 .848 .505 .005
	O10 .888 .644 .986 .005
	O11 .925 .881 .468 .005
	O12 .593 .656 .021 .005
	O13 .328 .682 .538 .005
	O14 .856 .160 .042 .005
	O15 .112 .612 .484 .005
	O16 .368 .909 .026 .005
	O17 .730 .571 .901 .005
	O18 .784 .914 .619 .005
	O19 .740 .638 .135 .005
	O20 .739 .888 .343 .005
	O21 .695 .116 .162 .005
	O22 .195 .595 .661 .005
	O23 .794 .124 .860 .005
	O24 .724 .368 .654 .005
	O25 .378 .981 .388 .005
	O26 .904 .473 .890 .005
	O27 .865 .039 .379 .005
	O28 .640 .472 .105 .005
	O29 .640 .503 .382 .005
	O30 .838 .984 .117 .005
	O31 .824 .538 .626 .005
	O32 .686 .952 .847 .005
	O33 .839 .727 .595 .005
	O34 .654 .763 .882 .005
	O35 .643 .702 .365 .005
	O36 .870 .791 .111 .005
	O37 .114 .771 .590 .005
	O38 .606 .268 .085 .005
	O39 .621 .212 .599 .005
	O40 .918 .279 .887 .005
	O41 .528 .611 .845 .005
	O42 .952 .865 .672 .005
	O43 .071 .394 .822 .005
	O44 .550 .884 .329 .005
	O45 .505 .893 .870 .005
	O46 .005 .602 .646 .005
	O47 .018 .911 .108 .005
	O48 .534 .403 .584 .005
	Wat1 .586 .585 .607 .04
	Wat2 .099 .107 .113 .04
	Wat3 .893 .623 .388 .04
	Wat4 .617 .872 .087 .04
	Wat5 .379 .913 .634 .04
	Wat6 .884 .395 .131 .04
	Wat7 .162 .843 .365 .04
	Wat8 .655 .366 .863 .04
	Download AMC data (View Text File) Download CIF data (View Text File) Download diffraction data (View Text File) View JMOL 3-D Structure
	Analcime
	Gatta G D, Nestola F, Ballaran T B
	American Mineralogist 91 (2006) 568-578
	Elastic behavior, phase transition, and pressure induced
	structural evolution of analcime
	Locality: Su Marralzu, Sardinia, Italy
	Sample: P = 5.04 GPa
	_database_code_amcsd 0004138
	13.1605 13.0149 13.0335 90.178 86.849 88.601 P-1
	atom x y z occ Uiso
	Na1 .582 .453 .755 .570 .04
	Na2 .134 .007 .245 .570 .04
	Na3 .906 .504 .215 .570 .04
	Na4 .653 .985 .196 .570 .04
	Na5 .750 .627 .504 .570 .04
	Na6 .759 .875 .998 .570 .04
	Na7 .267 .867 .500 .570 .04
	Na8 .766 .384 .997 .570 .04
	Na9 .496 .746 .605 .570 .04
	Na10 .983 .269 .113 .570 .04
	Na11 .037 .745 .389 .570 .04
	Na12 .475 .737 .096 .570 .04
	Si1 .632 .636 .904 .699 .002
	Al1 .632 .636 .904 .301 .002
	Si2 .876 .847 .575 .699 .002
	Al2 .876 .847 .575 .301 .002
	Si3 .839 .691 .107 .699 .002
	Al3 .839 .691 .107 .301 .002
	Si4 .640 .831 .378 .699 .002
	Al4 .640 .831 .378 .301 .002
	Si5 .878 .626 .672 .699 .002
	Al5 .878 .626 .672 .301 .002
	Si6 .624 .837 .811 .699 .002
	Al6 .624 .837 .811 .301 .002
	Si7 .574 .599 .356 .699 .002
	Al7 .574 .599 .356 .301 .002
	Si8 .907 .907 .153 .699 .002
	Al8 .907 .907 .153 .301 .002
	Si9 .602 .149 .088 .699 .002
	Al9 .602 .149 .088 .301 .002
	Si10 .112 .622 .606 .699 .002
	Al10 .112 .622 .606 .301 .002
	Si11 .883 .171 .926 .699 .002
	Al11 .883 .171 .926 .301 .002
	Si12 .637 .317 .578 .699 .002
	Al12 .637 .317 .578 .301 .002
	Si13 .079 .864 .642 .699 .002
	Al13 .079 .864 .642 .301 .002
	Si14 .579 .360 .166 .699 .002
	Al14 .579 .360 .166 .301 .002
	Si15 .434 .881 .319 .699 .002
	Al15 .434 .881 .319 .301 .002
	Si16 .959 .382 .808 .699 .002
	Al16 .959 .382 .808 .301 .002
	Si17 .642 .903 .599 .699 .002
	Al17 .642 .903 .599 .301 .002
	Si18 .841 .586 .891 .699 .002
	Al18 .841 .586 .891 .301 .002
	Si19 .863 .918 .368 .699 .002
	Al19 .863 .918 .368 .301 .002
	Si20 .622 .582 .129 .699 .002
	Al20 .622 .582 .129 .301 .002
	Si21 .681 .387 .365 .699 .002
	Al21 .681 .387 .365 .301 .002
	Si22 .807 .137 .157 .699 .002
	Al22 .807 .137 .157 .301 .002
	Si23 .829 .416 .624 .699 .002
	Al23 .829 .416 .624 .301 .002
	Si24 .312 .939 .134 .699 .002
	Al24 .312 .939 .134 .301 .002
	O1 .629 .818 .687 .004
	O2 .894 .658 .795 .004
	O3 .938 .885 .270 .004
	O4 .546 .596 .235 .004
	O5 .374 .671 .724 .004
	O6 .897 .165 .236 .004
	O7 .083 .633 .309 .004
	O8 .387 .871 .207 .004
	O9 .606 .859 .492 .004
	O10 .882 .652 .992 .004
	O11 .912 .835 .449 .004
	O12 .572 .624 .023 .004
	O13 .314 .696 .542 .004
	O14 .840 .191 .044 .004
	O15 .130 .568 .494 .004
	O16 .357 .909 .019 .004
	O17 .724 .553 .891 .004
	O18 .770 .917 .587 .004
	O19 .732 .637 .145 .004
	O20 .750 .877 .335 .004
	O21 .685 .138 .179 .004
	O22 .201 .587 .672 .004
	O23 .803 .105 .867 .004
	O24 .723 .358 .652 .004
	O25 .402 .988 .380 .004
	O26 .925 .489 .871 .004
	O27 .853 .040 .402 .004
	O28 .642 .459 .120 .004
	O29 .642 .504 .399 .004
	O30 .837 .011 .142 .004
	O31 .804 .532 .669 .004
	O32 .694 .938 .836 .004
	O33 .848 .733 .617 .004
	O34 .673 .754 .893 .004
	O35 .645 .704 .364 .004
	O36 .841 .816 .105 .004
	O37 .093 .749 .591 .004
	O38 .597 .277 .066 .004
	O39 .626 .195 .601 .004
	O40 .914 .286 .881 .004
	O41 .544 .614 .824 .004
	O42 .962 .905 .642 .004
	O43 .081 .345 .805 .004
	O44 .561 .885 .298 .004
	O45 .503 .875 .848 .004
	O46 .994 .575 .645 .004
	O47 .015 .907 .080 .004
	O48 .532 .383 .576 .004
	Wat1 .590 .582 .616 .04
	Wat2 .089 .121 .099 .04
	Wat3 .911 .605 .402 .04
	Wat4 .614 .860 .081 .04
	Wat5 .393 .909 .635 .04
	Wat6 .889 .406 .116 .04
	Wat7 .159 .856 .373 .04
	Wat8 .658 .334 .861 .04
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	Enstatite
	Nestola F, Gatta G D, Ballaran T B
	American Mineralogist 91 (2006) 809-815
	The effect of Ca substitution on the elastic and
	structural behavior of orthoenstatite
	Locality: synthetic sample
	Sample: P = 0.0001 GPa
	_database_code_amcsd 0004153
	18.2588 8.8229 5.1899 90 90 90 Pbca
	atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
	MgM2 .37693 .48481 .36233 .93 .0102 .0098 .0122 .0085 -.0026 -.0016 -.0016
	CaM2 .37693 .48481 .36233 .07 .0102 .0098 .0122 .0085 -.0026 -.0016 -.0016
	MgM1 .37569 .65408 .8681 .0067 .0074 .0067 .0061 -.0000 -.0007 .0004
	SiA .27146 .34153 .04929 .0055
	SiB .47419 .33778 .7968 .0055
	O1A .18349 .3397 .0365 .0067
	O2A .31076 .5022 .0436 .0082
	O3A .30291 .2246 .8286 .0088
	O1B .56276 .3400 .7987 .0069
	O2B .43337 .4842 .6921 .0100
	O3B .44767 .1986 .5991 .0086
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	Enstatite
	Nestola F, Gatta G D, Ballaran T B
	American Mineralogist 91 (2006) 809-815
	The effect of Ca substitution on the elastic and
	structural behavior of orthoenstatite
	Locality: synthetic sample
	Sample: P = 1.76 GPa
	_database_code_amcsd 0004154
	18.201 8.768 5.154 90 90 90 Pbca
	atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
	MgM2 .3768 .4829 .3597 .93 .014 .012 .013 .016 -.003 -.004 -.005
	CaM2 .3768 .4829 .3597 .07 .014 .012 .013 .016 -.003 -.004 -.005
	MgM1 .3762 .6560 .8650 .007 .008 .005 .009 .002 -.001 -.000
	SiA .2710 .3411 .0448 .0064
	SiB .4740 .3376 .7999 .0064
	O1A .1830 .3406 .0340 .005
	O2A .3102 .5041 .0368 .007
	O3A .3035 .2255 .8270 .005
	O1B .5619 .3396 .8023 .010
	O2B .4337 .4864 .6852 .009
	O3B .4472 .1970 .6067 .009
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	Enstatite
	Nestola F, Gatta G D, Ballaran T B
	American Mineralogist 91 (2006) 809-815
	The effect of Ca substitution on the elastic and
	structural behavior of orthoenstatite
	Locality: synthetic sample
	Sample: P = 3.36 GPa
	_database_code_amcsd 0004155
	18.093 8.750 5.127 90 90 90 Pbca
	atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
	MgM2 .3772 .4823 .3548 .93 .010 .008 .013 .009 -.003 .001 -.006
	CaM2 .3772 .4823 .3548 .07 .010 .008 .013 .009 -.003 .001 -.006
	MgM1 .3758 .6558 .8619 .008 .006 .009 .007 -.001 -.00 .004
	SiA .2710 .3427 .0428 .0057
	SiB .4736 .3382 .8019 .0070
	O1A .1824 .3398 .0278 .007
	O2A .3099 .5042 .0344 .009
	O3A .3030 .2255 .8201 .007
	O1B .5625 .3396 .8059 .010
	O2B .4337 .4846 .6886 .006
	O3B .4467 .1945 .6052 .010
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	Enstatite
	Nestola F, Gatta G D, Ballaran T B
	American Mineralogist 91 (2006) 809-815
	The effect of Ca substitution on the elastic and
	structural behavior of orthoenstatite
	Locality: synthetic sample
	Sample: P = 3.94 GPa
	_database_code_amcsd 0004156
	18.108 8.7215 5.120 90 90 90 Pbca
	atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
	MgM2 .3772 .4828 .3549 .93 .0112 .004 .013 .016 .004 -.002 -.003
	CaM2 .3772 .4828 .3549 .07 .0112 .004 .013 .016 .004 -.002 -.003
	MgM1 .3761 .6564 .8616 .0079 .004 .006 .013 -.004 -.000 .002
	SiA .2711 .3423 .0408 .0054
	SiB .4739 .3388 .8008 .0061
	O1A .1826 .3409 .0298 .009
	O2A .3097 .5068 .0371 .008
	O3A .3036 .2258 .8208 .006
	O1B .5618 .3396 .8011 .007
	O2B .4327 .4856 .6908 .008
	O3B .4459 .1942 .6057 .006
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	Enstatite
	Nestola F, Gatta G D, Ballaran T B
	American Mineralogist 91 (2006) 809-815
	The effect of Ca substitution on the elastic and
	structural behavior of orthoenstatite
	Locality: synthetic sample
	Sample: P = 6.25 GPa
	_database_code_amcsd 0004157
	18.022 8.6578 5.085 90 90 90 Pbca
	atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
	MgM2 .3779 .4811 .3530 .93 .012 .009 .012 .014 .001 .003 -.005
	CaM2 .3779 .4811 .3530 .07 .012 .009 .012 .014 .001 .003 -.005
	MgM1 .3762 .6566 .8576 .007 .008 .006 .006 -.001 -.003 .005
	SiA .2705 .3437 .0376 .0051
	SiB .4736 .3382 .8042 .0064
	O1A .1821 .3407 .0237 .007
	O2A .3092 .5057 .0355 .003
	O3A .3035 .2218 .8147 .008
	O1B .5628 .3395 .8134 .010
	O2B .4332 .4847 .6861 .006
	O3B .4458 .1917 .6085 .013
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	Ca.2Sr.8Al2Si2O8
	Benna P, Nestola F, Ballaran T B, Balic-Zunic T, Lundegaard L F, Bruno E
	American Mineralogist 92 (2007) 1190-1199
	The high-pressure structural configurations of Ca0.2Sr0.8Al2Si2O8 feldspar:
	The I-1-I2/c and I2/c-P2_1/c phase transitions
	Sample: P = 0.0001 GPa
	_database_code_amcsd 0004407
	8.370 12.967 14.262 90.58 115.55 90.44 I-1
	atom x y z occ Uiso
	Ca0 .2691 .0001 .0669 .2 .015
	Sr0 .2691 .0001 .0669 .8 .015
	Caz .2676 .0064 .5636 .2 .009
	Srz .2676 .0064 .5636 .8 .009
	Si100 .0070 .1710 .1070 .008
	Al10z .0023 .1759 .6156 .009
	Al1m0 .0030 .8182 .1179 .009
	Si1mz .0062 .8246 .6088 .011
	Al200 .6920 .1197 .1675 .009
	Si20z .6827 .1124 .6687 .012
	Si2m0 .6839 .8847 .1745 .011
	Al2mz .6933 .8792 .6722 .010
	OA10 .0069 .1305 .9998 .015
	OA1z .9948 .1283 .4969 .015
	OA20 .5885 .9997 .1420 .017
	OA2z .5875 .0002 .6414 .012
	OB00 .8260 .1224 .1011 .014
	OB0z .8078 .1189 .6073 .015
	OBm0 .8071 .8698 .1151 .019
	OBmz .8263 .8658 .6077 .015
	OC00 .0162 .2951 .1241 .020
	OC0z .0188 .3081 .6372 .020
	OCm0 .0137 .6886 .1248 .021
	OCmz .0094 .6979 .6119 .015
	OD00 .1856 .1182 .1939 .016
	OD0z .1973 .1093 .7004 .020
	ODm0 .1976 .8779 .2070 .012
	ODmz .1871 .8716 .6986 .018
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	Ca.2Sr.8Al2Si2O8
	Benna P, Nestola F, Ballaran T B, Balic-Zunic T, Lundegaard L F, Bruno E
	American Mineralogist 92 (2007) 1190-1199
	The high-pressure structural configurations of Ca0.2Sr0.8Al2Si2O8 feldspar:
	The I-1-I2/c and I2/c-P2_1/c phase transitions
	Sample: P = 3.2 GPa
	_database_code_amcsd 0004408
	8.256 12.842 14.088 90.51 115.38 90.88 I-1
	atom x y z occ Uiso
	Ca0 .2675 .0033 .0674 .2 .019
	Sr0 .2675 .0033 .0674 .8 .019
	Caz .2662 .0059 .5645 .2 .013
	Srz .2662 .0059 .5645 .8 .013
	Si100 .0023 .1691 .1061 .010
	Al10z .9992 .1725 .6154 .009
	Al1m0 .9985 .8182 .1176 .011
	Si1mz .0016 .8193 .6084 .009
	Al200 .6881 .1198 .1674 .010
	Si20z .6790 .1105 .6678 .011
	Si2m0 .6793 .8841 .1751 .010
	Al2mz .6883 .8765 .6724 .010
	OA10 .0031 .1260 .9972 .013
	OA1z .9964 .1336 .4981 .014
	OA20 .5829 .9929 .1433 .019
	OA2z .5829 .9972 .6450 .018
	OB00 .8209 .1125 .0991 .019
	OB0z .7996 .1188 .6028 .017
	OBm0 .8018 .8642 .1127 .017
	OBmz .8210 .8674 .6068 .017
	OC00 .0043 .2967 .1214 .012
	OC0z .0116 .3035 .6397 .017
	OCm0 .0072 .6864 .1228 .019
	OCmz .9987 .6913 .6116 .018
	OD00 .1860 .1209 .1925 .015
	OD0z .1966 .1167 .7001 .018
	ODm0 .1977 .8768 .2084 .017
	ODmz .1877 .8713 .6994 .017
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	Ca.2Sr.8Al2Si2O8
	Benna P, Nestola F, Ballaran T B, Balic-Zunic T, Lundegaard L F, Bruno E
	American Mineralogist 92 (2007) 1190-1199
	The high-pressure structural configurations of Ca0.2Sr0.8Al2Si2O8 feldspar:
	The I-1-I2/c and I2/c-P2_1/c phase transitions
	Sample: P = 4.4 GPa
	_database_code_amcsd 0004409
	8.209 12.780 14.009 90 115.27 90 I2/c
	atom x y z occ Uiso
	Ca .2672 -.0005 .0671 .2 .029
	Sr .2672 -.0005 .0671 .8 .029
	Si10 .9993 .1743 .1071 .037
	Al1z .9964 .1785 .6169 .033
	Al20 .6870 .1198 .1703 .035
	Si2z .6794 .1125 .6721 .036
	OA1 .0019 .1267 .9978 .038
	OA2 .5857 .9950 .1473 .046
	OB0 .8185 .1205 .1025 .042
	OBz .7976 .1255 .6075 .044
	OC0 .0012 .3004 .1177 .047
	OCz .0051 .3135 .6311 .056
	OD0 .1864 .1248 .1975 .047
	ODz .1932 .1207 .7052 .048
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	Ca.2Sr.8Al2Si2O8
	Benna P, Nestola F, Ballaran T B, Balic-Zunic T, Lundegaard L F, Bruno E
	American Mineralogist 92 (2007) 1190-1199
	The high-pressure structural configurations of Ca0.2Sr0.8Al2Si2O8 feldspar:
	The I-1-I2/c and I2/c-P2_1/c phase transitions
	Sample: P = 6.2 GPa
	_database_code_amcsd 0004410
	8.128 12.671 13.866 90 114.98 90 I2/c
	atom x y z occ Uiso
	Ca .2654 .0009 .0685 .2 .043
	Sr .2654 .0009 .0685 .8 .043
	Si10 .9955 .1773 .1070 .044
	Al1z .9933 .1755 .6176 .043
	Al20 .6844 .1243 .1707 .041
	Si2z .6748 .1131 .6720 .044
	OA1 .0027 .1293 .9981 .034
	OA2 .5812 .0033 .1482 .055
	OB0 .8186 .1180 .1045 .060
	OBz .7940 .1171 .6048 .054
	OC0 .9884 .3034 .1141 .054
	OCz .9955 .3115 .6267 .055
	OD0 .1832 .1249 .1943 .054
	ODz .1915 .1171 .7020 .056
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	Ca.2Sr.8Al2Si2O8
	Benna P, Nestola F, Ballaran T B, Balic-Zunic T, Lundegaard L F, Bruno E
	American Mineralogist 92 (2007) 1190-1199
	The high-pressure structural configurations of Ca0.2Sr0.8Al2Si2O8 feldspar:
	The I-1-I2/c and I2/c-P2_1/c phase transitions
	Sample: P = 7.4 GPa
	_database_code_amcsd 0004411
	8.116 12.410 13.728 90 114.19 90 P2_1/c
	atom x y z occ Uiso
	Ca0 .5393 .2571 .3142 .2 .015
	Sr0 .5393 .2571 .3142 .8 .015
	Cai .0120 .7417 .8229 .2 .015
	Sri .0120 .7417 .8229 .8 .015
	Si100 .2475 .4267 .3635 .012
	Si10i .7281 .9395 .8447 .012
	Al1z0 .2520 .4135 .8732 .014
	Al1zi .7399 .9518 .3602 .010
	Al200 .9410 .3890 .4291 .011
	Al20i .4274 .8679 .9164 .011
	Si2z0 .9393 .3521 .9351 .012
	Si2zi .4207 .8726 .4235 .012
	OA10 .2652 .3856 .2532 .013
	OA1i .7568 .8757 .7506 .019
	OA20 .8621 .2711 .4515 .025
	OA2i .3275 .7406 .8725 .023
	OB00 .0638 .3729 .3516 .019
	OB0i .5478 .8832 .8410 .027
	OBz0 .0571 .3506 .8671 .023
	OBzi .5575 .8982 .3700 .027
	OC00 .2373 .5578 .3785 .021
	OC0i .7217 .0710 .8394 .029
	OCz0 .2521 .5498 .8946 .025
	OCzi .7545 .0951 .3674 .018
	OD00 .4333 .3764 .4524 .025
	OD0i .9077 .9128 .9466 .039
	ODz0 .4647 .3613 .9510 .018
	ODzi .9423 .8911 .4473 .018
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	Jadeite
	Nestola F, Tribaudino M, Ballaran T B, Liebske C, Bruno M
	American Mineralogist 92 (2007) 1492-1501
	The crystal structures of pyroxenes along the jadeite - hedenbergite and
	jadeite - aegirine joins
	Locality: synthetic
	Sample: Jd100Ae0
	_database_code_amcsd 0004445
	9.4278 8.5651 5.2262 90 107.624 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)
	NaM2 0 .3002 .25 .0108 .0146 .0075 .0090 0 -.0006 0
	AlM1 0 .90604 .25 .0043 .0048 .0044 .0042 0 .0012 0
	SiT .29072 .09342 .22822 .00383 .0039 .0040 .0041 -.0003 .0010 -.0004
	O1 .1092 .0760 .1284 .0049 .0043 .0053 .0054 -.0004 .0009 -.0003
	O2 .3610 .2634 .2935 .0070 .0076 .0052 .0084 -.0020 .0022 -.0004
	O3 .3536 .0071 .0067 .0065 .0059 .0083 .0059 .0006 .0013 -.0025
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	Jadeite
	Nestola F, Tribaudino M, Ballaran T B, Liebske C, Bruno M
	American Mineralogist 92 (2007) 1492-1501
	The crystal structures of pyroxenes along the jadeite - hedenbergite and
	jadeite - aegirine joins
	Locality: synthetic
	Sample: Jd74Ae26
	_database_code_amcsd 0004446
	9.4781 8.6180 5.2449 90 107.570 90 C2/c
	atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
	NaM2 0 .30029 .25 .0114 .0143 .0076 .0094 0 -.0008 0
	AlM1 0 .90369 .25 .74 .00494 .0050 .0047 .0050 0 .0012 0
	Fe3+M1 0 .90369 .25 .26 .00494 .0050 .0047 .0050 0 .0012 0
	SiT .29055 .09232 .22978 .00443 .0042 .0046 .0045 -.00024 .00125 -.00023
	O1 .11032 .07663 .1303 .0063 .0046 .0069 .0070 .0001 .0014 -.0001
	O2 .36029 .26139 .2952 .0078 .0094 .0052 .0085 -.0019 .0027 -.0007
	O3 .35324 .00755 .0075 .0068 .0062 .0085 .0057 .0001 .0019 -.0021
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	Aegirine
	Nestola F, Tribaudino M, Ballaran T B, Liebske C, Bruno M
	American Mineralogist 92 (2007) 1492-1501
	The crystal structures of pyroxenes along the jadeite - hedenbergite and
	jadeite - aegirine joins
	Locality: synthetic
	Sample: Jd35Ae65
	_database_code_amcsd 0004447
	9.5663 8.7040 5.2733 90 107.600 90 C2/c
	atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
	NaM2 0 .29844 .25 .0118 .0140 .0095 .0086 0 -.0014 0
	AlM1 0 .90134 .25 .35 .00542 .0053 .0053 .0054 0 .00117 0
	Fe3+M1 0 .90134 .25 .65 .00542 .0053 .0053 .0054 0 .00117 0
	SiT .29075 .09083 .23362 .00500 .0046 .0053 .0051 -.00007 .00150 -.00021
	O1 .11233 .07785 .1345 .0078 .0052 .0086 .0094 .0006 .0018 -.0002
	O2 .35929 .25862 .2992 .0096 .0118 .0061 .0109 -.0020 .0033 -.0010
	O3 .35289 .00802 .0111 .0078 .0065 .0104 .0064 .0008 .0018 -.0021
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	Aegirine
	Nestola F, Tribaudino M, Ballaran T B, Liebske C, Bruno M
	American Mineralogist 92 (2007) 1492-1501
	The crystal structures of pyroxenes along the jadeite - hedenbergite and
	jadeite - aegirine joins
	Locality: synthetic
	Sample: Jd0Ae100
	_database_code_amcsd 0004448
	9.6623 8.8000 5.2956 90 107.579 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)
	NaM2 0 .2961 .25 .0116 .0132 .0125 .0062 0 -.0031 .0000
	Fe3+M1 0 .89921 .25 .0049 .0052 .0046 .0051 0 .00039 0
	SiT .29115 .08942 .23765 .0049 .0046 .0047 .0054 -.0006 .0006 -.00022
	O1 .1146 .0789 .1393 .0067 .0052 .0080 .0070 -.0001 .0006 .0011
	O2 .3591 .2556 .3032 .0097 .0107 .0063 .0125 -.0033 .0033 -.0014
	O3 .3526 .0080 .0146 .0079 .0068 .0107 .0063 .000 .0009 -.0029
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	Jadeite
	Nestola F, Tribaudino M, Ballaran T B, Liebske C, Bruno M
	American Mineralogist 92 (2007) 1492-1501
	The crystal structures of pyroxenes along the jadeite - hedenbergite and
	jadeite - aegirine joins
	Locality: synthetic
	Sample: Jd53Hd47
	_database_code_amcsd 0004449
	9.6031 8.7735 5.2656 90 106.725 90 C2/c
	atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
	NaM2 0 .30094 .25 .53 .0124 .0165 .0093 .0090 0 -.0001 0
	CaM2 0 .30094 .25 .47 .0124 .0165 .0093 .0090 0 -.0001 0
	FeM2' 0 .257 .25 .03 .007
	AlM1 0 .90504 .25 .52 .0074 .0075 .0080 .0065 0 .0019 0
	Fe2+M1 0 .90504 .25 .48 .0074 .0075 .0080 .0065 0 .0019 0
	SiT .28845 .09209 .22982 .0066 .0068 .0077 .0056 .0003 .0025 -.0011
	O1 .1126 .0808 .1366 .0143 .0069 .0191 .0168 .0024 .0030 -.0046
	O2 .3600 .2554 .3079 .0131 .0190 .0095 .0102 -.0004 .0032 -.0012
	O3 .3518 .0133 .0013 .0098 .0090 .0128 .0080 .0010 .0033 -.0022
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	Hedenbergite
	Nestola F, Tribaudino M, Ballaran T B, Liebske C, Bruno M
	American Mineralogist 92 (2007) 1492-1501
	The crystal structures of pyroxenes along the jadeite - hedenbergite and
	jadeite - aegirine joins
	Locality: synthetic
	Sample: Jd24Hde76
	_database_code_amcsd 0004450
	9.7340 8.9103 5.2682 90 105.904 90 C2/c
	atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
	NaM2 0 .30061 .25 .24 .0114 .0137 .0090 .0092 0 -.0005 0
	CaM2 0 .30061 .25 .76 .0114 .0137 .0090 .0092 0 -.0005 0
	AlM1 0 .90603 .25 .24 .0075 .0074 .0073 .0071 0 .0009 0
	Fe2+M1 0 .90603 .25 .76 .0075 .0074 .0073 .0071 0 .0009 0
	SiT .28782 .09199 .2317 .0069 .0064 .0082 .0060 .0002 .0017 -.0006
	O1 .1165 .0853 .1451 .0142 .0095 .0203 .0129 .0016 .0031 -.0028
	O2 .3609 .2510 .3166 .0136 .0201 .0091 .0112 -.0007 .0035 -.0006
	O3 .3510 .0160 -.0016 .0099 .0094 .0128 .0076 .0002 .0026 -.0027
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	Hedenbergite
	Nestola F, Tribaudino M, Ballaran T B, Liebske C, Bruno M
	American Mineralogist 92 (2007) 1492-1501
	The crystal structures of pyroxenes along the jadeite - hedenbergite and
	jadeite - aegirine joins
	Locality: synthetic
	Sample: Jd0Hd100
	_database_code_amcsd 0004451
	9.8447 9.0234 5.2509 90 104.862 90 C2/c
	atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
	CaM2 0 .30034 .25 .99 .00873 .0104 .0073 .0073 0 .0001 0
	FeM2' 0 .242 .25 .01 .0065
	Fe2+M1 0 .90741 .25 .00635 .0067 .0058 .0063 0 .0011 0
	SiT .28786 .09244 .23259 .0050 .0050 .0052 .0048 -.0002 .0012 -.0004
	O1 .1194 .0901 .1519 .0074 .0056 .0093 .0072 .0001 .0016 .0000
	O2 .3630 .2465 .3237 .0097 .0122 .0068 .0096 .0029 .0019 -.0010
	O3 .3502 .0198 -.0066 .0079 .0067 .0100 .0070 -.0001 .0017 -.0024
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	Orthopyroxene
	Nestola F, Ballaran T B, Balic-Zunic T, Secco L, Dal Negro A
	American Mineralogist 93 (2008) 644-652
	The high-pressure behavior of an Al- and Fe-rich natural orthopyroxene
	Sample: P = 0 GPa, in air
	_database_code_amcsd 0004556
	18.2889 8.8662 5.2175 90 90 90 Pbca
	atom x y z occ Uiso
	Fe2+M2 .37965 .48140 .36168 .818 .0084
	MgM2 .37965 .48140 .36168 .156 .0084
	CaM2 .37965 .48140 .36168 .010 .0084
	MnM2 .37965 .48140 .36168 .016 .0084
	Fe2+M1 .37580 .65423 .8690 .081 .0074
	MgM1 .37580 .65423 .8690 .767 .0074
	AlM1 .37580 .65423 .8690 .084 .0074
	Fe3+M1 .37580 .65423 .8690 .068 .0074
	SiTA .27129 .34091 .0482 .0056
	SiTB .47336 .33616 .8012 .848 .0060
	AlTB .47336 .33616 .8012 .152 .0060
	O1A .18322 .3375 .0412 .0081
	O2A .31104 .5017 .0506 .0092
	O3A .30213 .2314 -.1800 .0090
	O1B .56311 .3355 .8031 .0082
	O2B .43341 .4855 .6953 .0096
	O3B .44655 .3027 .1038 .0101
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	Orthopyroxene
	Nestola F, Ballaran T B, Balic-Zunic T, Secco L, Dal Negro A
	American Mineralogist 93 (2008) 644-652
	The high-pressure behavior of an Al- and Fe-rich natural orthopyroxene
	Sample: P = 0 GPa, in air, same # of reflections as DAC crystal
	_database_code_amcsd 0004557
	18.2889 8.8662 5.2175 90 90 90 Pbca
	atom x y z occ Uiso
	Fe2+M2 .37962 .48150 .3618 .818 .0086
	MgM2 .37962 .48150 .3618 .156 .0086
	CaM2 .37962 .48150 .3618 .010 .0086
	MnM2 .37962 .48150 .3618 .016 .0086
	Fe2+M1 .37582 .65443 .86913 .081 .0066
	MgM1 .37582 .65443 .86913 .767 .0066
	AlM1 .37582 .65443 .86913 .084 .0066
	Fe3+M1 .37582 .65443 .86913 .068 .0066
	SiTA .27142 .3411 .0480 .00564
	SiTB .47330 .3366 .8012 .848 .0059
	AlTB .47330 .3366 .8012 .152 .0059
	O1A .1832 .3382 .0405 .0079
	O2A .3111 .5014 .0514 .0097
	O3A .3021 .2317 -.1798 .0090
	O1B .5631 .3350 .8033 .0087
	O2B .4335 .4851 .6953 .0088
	O3B .4466 .3026 .1044 .0114
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	Orthopyroxene
	Nestola F, Ballaran T B, Balic-Zunic T, Secco L, Dal Negro A
	American Mineralogist 93 (2008) 644-652
	The high-pressure behavior of an Al- and Fe-rich natural orthopyroxene
	Sample: P = 0.163 GPa
	_database_code_amcsd 0004558
	18.2804 8.8601 5.2161 90 90 90 Pbca
	atom x y z occ Uiso
	Fe2+M2 .37962 .4811 .3614 .818 .0110
	MgM2 .37962 .4811 .3614 .156 .0110
	CaM2 .37962 .4811 .3614 .010 .0110
	MnM2 .37962 .4811 .3614 .016 .0110
	Fe2+M1 .37577 .6542 .8687 .081 .0110
	MgM1 .37577 .6542 .8687 .767 .0110
	AlM1 .37577 .6542 .8687 .084 .0110
	Fe3+M1 .37577 .6542 .8687 .068 .0110
	SiTA .27140 .3406 .0479 .0058
	SiTB .47332 .3361 .8030 .848 .0068
	AlTB .47332 .3361 .8030 .152 .0068
	O1A .1830 .3370 .0401 .0086
	O2A .3112 .5012 .0502 .0096
	O3A .3021 .2326 -.181 .0086
	O1B .5626 .3351 .8044 .0096
	O2B .4335 .4857 .6913 .0108
	O3B .4464 .3030 .1008 .0094
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	Orthopyroxene
	Nestola F, Ballaran T B, Balic-Zunic T, Secco L, Dal Negro A
	American Mineralogist 93 (2008) 644-652
	The high-pressure behavior of an Al- and Fe-rich natural orthopyroxene
	Sample: P = 1.715 GPa
	_database_code_amcsd 0004559
	18.2192 8.8111 5.1965 90 90 90 Pbca
	atom x y z occ Uiso
	Fe2+M2 .37964 .4803 .3588 .818 .0109
	MgM2 .37964 .4803 .3588 .156 .0109
	CaM2 .37964 .4803 .3588 .010 .0109
	MnM2 .37964 .4803 .3588 .016 .0109
	Fe2+M1 .37578 .6552 .8664 .081 .0103
	MgM1 .37578 .6552 .8664 .767 .0103
	AlM1 .37578 .6552 .8664 .084 .0103
	Fe3+M1 .37578 .6552 .8664 .068 .0103
	SiTA .27127 .3410 .0448 .0064
	SiTB .47318 .3365 .8037 .848 .0066
	AlTB .47318 .3365 .8037 .152 .0066
	O1A .1832 .3370 .0370 .009
	O2A .3107 .5028 .0452 .010
	O3A .3026 .2325 -.185 .009
	O1B .5624 .3352 .8072 .008
	O2B .4337 .4868 .6926 .012
	O3B .4460 .3043 .1032 .010
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	Orthopyroxene
	Nestola F, Ballaran T B, Balic-Zunic T, Secco L, Dal Negro A
	American Mineralogist 93 (2008) 644-652
	The high-pressure behavior of an Al- and Fe-rich natural orthopyroxene
	Sample: P = 3.947 GPa
	_database_code_amcsd 0004560
	18.1427 8.7460 5.1716 90 90 90 Pbca
	atom x y z occ Uiso
	Fe2+M2 .37963 .4792 .3568 .818 .0100
	MgM2 .37963 .4792 .3568 .156 .0100
	CaM2 .37963 .4792 .3568 .010 .0100
	MnM2 .37963 .4792 .3568 .016 .0100
	Fe2+M1 .37582 .6559 .8644 .081 .0099
	MgM1 .37582 .6559 .8644 .767 .0099
	AlM1 .37582 .6559 .8644 .084 .0099
	Fe3+M1 .37582 .6559 .8644 .068 .0099
	SiTA .27112 .3418 .0403 .0061
	SiTB .47292 .3367 .8048 .848 .0064
	AlTB .47292 .3367 .8048 .152 .0064
	O1A .1825 .3373 .0338 .009
	O2A .3099 .5053 .0423 .011
	O3A .3027 .2330 -.188 .008
	O1B .5625 .3351 .8069 .008
	O2B .4340 .4879 .6916 .011
	O3B .4453 .3058 .1077 .009
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	Orthopyroxene
	Nestola F, Ballaran T B, Balic-Zunic T, Secco L, Dal Negro A
	American Mineralogist 93 (2008) 644-652
	The high-pressure behavior of an Al- and Fe-rich natural orthopyroxene
	Sample: P = 8.033 GPa
	_database_code_amcsd 0004561
	18.0221 8.6456 5.1327 90 90 90 Pbca
	atom x y z occ Uiso
	Fe2+M2 .37954 .4777 .3544 .818 .0089
	MgM2 .37954 .4777 .3544 .156 .0089
	CaM2 .37954 .4777 .3544 .010 .0089
	MnM2 .37954 .4777 .3544 .016 .0089
	Fe2+M1 .37601 .6572 .8612 .081 .0094
	MgM1 .37601 .6572 .8612 .767 .0094
	AlM1 .37601 .6572 .8612 .084 .0094
	Fe3+M1 .37601 .6572 .8612 .068 .0094
	SiTA .27097 .3430 .0350 .0056
	SiTB .47284 .3374 .8057 .848 .0063
	AlTB .47284 .3374 .8057 .152 .0063
	O1A .1821 .3376 .0286 .008
	O2A .3090 .5085 .0390 .010
	O3A .3037 .2328 -.195 .008
	O1B .5625 .3355 .8118 .009
	O2B .4344 .4897 .6886 .011
	O3B .4447 .3066 .1090 .009
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	Orthopyroxene
	Nestola F, Ballaran T B, Balic-Zunic T, Secco L, Dal Negro A
	American Mineralogist 93 (2008) 644-652
	The high-pressure behavior of an Al- and Fe-rich natural orthopyroxene
	Sample: P = 9.562 GPa
	_database_code_amcsd 0004562
	17.9770 8.6100 5.1227 90 90 90 Pbca
	atom x y z occ Uiso
	Fe2+M2 .37946 .4772 .3536 .818 .0085
	MgM2 .37946 .4772 .3536 .156 .0085
	CaM2 .37946 .4772 .3536 .010 .0085
	MnM2 .37946 .4772 .3536 .016 .0085
	Fe2+M1 .3762 .6579 .8598 .081 .0095
	MgM1 .3762 .6579 .8598 .767 .0095
	AlM1 .3762 .6579 .8598 .084 .0095
	Fe3+M1 .3762 .6579 .8598 .068 .0095
	SiTA .2709 .3431 .0337 .0058
	SiTB .4728 .3375 .8059 .848 .0064
	AlTB .4728 .3375 .8059 .152 .0064
	O1A .1819 .3376 .0312 .006
	O2A .3088 .5093 .0368 .010
	O3A .3037 .2336 -.197 .009
	O1B .5627 .3352 .8118 .008
	O2B .4347 .4898 .6876 .011
	O3B .4447 .3072 .1107 .008
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	Jadeite
	Nestola F, Ballaran T B, Liebske C, Thompson R, Downs R T
	American Mineralogist 93 (2008) 1005-1013
	The effect of the hedenbergitic substitution on the compressibility
	of jadeite
	Locality: Synthetic
	Sample: Jd0Hd100 at P = 0 GPa
	_database_code_amcsd 0004600
	9.8447 9.0234 5.2509 90 104.862 90 C2/c
	atom x y z Uiso
	CaM2 0 .3001 .25 .0083
	Fe2+M1 0 .90740 .25 .0065
	SiT .2877 .09253 .2325 .0052
	O1 .1193 .0907 .1522 .0083
	O2 .3624 .2464 .3245 .0089
	O3 .3502 .0195 .9938 .0090
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	Jadeite
	Nestola F, Ballaran T B, Liebske C, Thompson R, Downs R T
	American Mineralogist 93 (2008) 1005-1013
	The effect of the hedenbergitic substitution on the compressibility
	of jadeite
	Locality: Synthetic
	Sample: Jd0Hd100 at P = 3.80 GPa
	_database_code_amcsd 0004601
	9.7553 8.8998 5.1923 90 104.290 90 C2/c
	atom x y z Uiso
	CaM2 0 .3021 .25 .0096
	Fe2+M1 0 .9086 .25 .0086
	SiT .2878 .0936 .2314 .0061
	O1 .1201 .0911 .1522 .0092
	O2 .3621 .2496 .3262 .013
	O3 .3519 .0226 .9885 .010
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	Jadeite
	Nestola F, Ballaran T B, Liebske C, Thompson R, Downs R T
	American Mineralogist 93 (2008) 1005-1013
	The effect of the hedenbergitic substitution on the compressibility
	of jadeite
	Locality: Synthetic
	Sample: Jd100Hd0, P = 0 GPa
	_database_code_amcsd 0004602
	9.4278 8.5651 5.2262 90 107.624 90 C2/c
	atom x y z Uiso
	NaM2 0 .3002 .25 .0086
	AlM1 0 .9061 .25 .0049
	SiT .2902 .0935 .2281 .0045
	O1 .1112 .0757 .1293 .0056
	O2 .3602 .2634 .2939 .0072
	O3 .3534 .0071 1.0066 .0075
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	Jadeite
	Nestola F, Ballaran T B, Liebske C, Thompson R, Downs R T
	American Mineralogist 93 (2008) 1005-1013
	The effect of the hedenbergitic substitution on the compressibility
	of jadeite
	Locality: Synthetic
	Sample: Jd100Hd0, P = 3.14 GPa
	_database_code_amcsd 0004603
	9.3488 8.5013 5.1856 90 107.345 90 C2/c
	atom x y z Uiso
	NaM2 0 .3019 .25 .0110
	AlM1 0 .9076 .25 .0059
	SiT .2905 .0941 .2288 .0050
	O1 .1090 .0782 .1291 .006
	O2 .3603 .2652 .2976 .007
	O3 .3555 .0099 1.0052 .008
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	Jadeite
	Nestola F, Ballaran T B, Liebske C, Thompson R, Downs R T
	American Mineralogist 93 (2008) 1005-1013
	The effect of the hedenbergitic substitution on the compressibility
	of jadeite
	Locality: Synthetic
	Sample: Jd100Hd0, P = 8.31 GPa
	_database_code_amcsd 0004604
	9.2411 8.4053 5.1236 90 106.906 90 C2/c
	atom x y z Uiso
	NaM2 0 .3041 .25 .0091
	AlM1 0 .9082 .25 .0053
	SiT .2908 .0949 .2294 .0055
	O1 .1093 .0784 .1309 .0046
	O2 .3596 .2674 .3027 .008
	O3 .3566 .0146 1.0009 .007
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	Jadeite
	Nestola F, Ballaran T B, Liebske C, Thompson R, Downs R T
	American Mineralogist 93 (2008) 1005-1013
	The effect of the hedenbergitic substitution on the compressibility
	of jadeite
	Locality: Synthetic
	Sample: Jd24Hd76, P = 0 GPa
	_database_code_amcsd 0004605
	9.7340 8.9103 5.2682 90 105.904 90 C2/c
	atom x y z occ Uiso
	NaM2 0 .3006 .25 .24 .0094
	CaM2 0 .3006 .25 .76 .0094
	AlM1 0 .9059 .25 .24 .0077
	Fe2+M1 0 .9059 .25 .76 .0077
	SiT .2883 .0920 .2315 .0077
	O1 .1146 .0855 .1454 .0163
	O2 .3610 .2508 .3167 .0107
	O3 .3496 .0158 .9987 .0108
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	Hedenbergite
	Nestola F, Ballaran T B, Liebske C, Thompson R, Downs R T
	American Mineralogist 93 (2008) 1005-1013
	The effect of the hedenbergitic substitution on the compressibility
	of jadeite
	Locality: Synthetic
	Sample: Jd24Hd76, P = 3.87 GPa
	_database_code_amcsd 0004606
	9.6410 8.7920 5.2122 90 105.391 90 C2/c
	atom x y z occ Uiso
	NaM2 0 .3019 .25 .24 .012
	CaM2 0 .3019 .25 .76 .012
	AlM1 0 .9056 .25 .24.0061
	Fe2+M1 0 .9056 .25 .76.0061
	SiT .2885 .0927 .2317 .010
	O1 .1167 .086 .1482 .014
	O2 .3602 .2539 .320 .019
	O3 .3540 .0200 .9946 .008
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	Hedenbergite
	Nestola F, Ballaran T B, Liebske C, Thompson R, Downs R T
	American Mineralogist 93 (2008) 1005-1013
	The effect of the hedenbergitic substitution on the compressibility
	of jadeite
	Locality: Synthetic
	Sample: Jd24Hd76, P = 8.76 GPa
	_database_code_amcsd 0004607
	9.5525 8.6648 5.1550 90 104.972 90 C2/c
	atom x y z occ Uiso
	NaM2 0 .305 .25 .24 .012
	CaM2 0 .305 .25 .76 .012
	AlM1 0 .908 .25 .24 .007
	Fe2+M1 0 .908 .25 .76 .007
	SiT .2883 .0946 .2309 .012
	O1 .1155 .089 .146 .014
	O2 .359 .2583 .323 .021
	O3 .3550 .023 .989 .011
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	Jadeite
	Nestola F, Ballaran T B, Liebske C, Thompson R, Downs R T
	American Mineralogist 93 (2008) 1005-1013
	The effect of the hedenbergitic substitution on the compressibility
	of jadeite
	Locality: Synthetic
	Sample: Jd53Hd47, P = 0 GPa
	_database_code_amcsd 0004608
	9.6031 8.7735 5.2656 90 106.725 90 C2/c
	atom x y z occ Uiso
	NaM2 0 .3008 .25 .53 .0133
	CaM2 0 .3008 .25 .47 .0133
	AlM1 0 .9050 .25 .52 .0079
	Fe2+M1 0 .9050 .25 .48 .0079
	SiT .2883 .0922 .2298 .0078
	O1 .1122 .0802 .1365 .0189
	O2 .3593 .2556 .3088 .0112
	O3 .3525 .0128 1.0011 .0113
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	Jadeite
	Nestola F, Ballaran T B, Liebske C, Thompson R, Downs R T
	American Mineralogist 93 (2008) 1005-1013
	The effect of the hedenbergitic substitution on the compressibility
	of jadeite
	Locality: Synthetic
	Sample: Jd53Hd47, P = 3.65 GPa
	_database_code_amcsd 0004609
	9.5135 8.6765 5.2158 90 106.317 90 C2/c
	atom x y z occ Uiso
	NaM2 0 .3024 .25 .53 .011
	CaM2 0 .3024 .25 .47 .011
	AlM1 0 .9061 .25 .52 .0087
	Fe2+M1 0 .9061 .25 .48 .0087
	SiT .2886 .0920 .2301 .0068
	O1 .1145 .0817 .1369 .015
	O2 .3591 .2571 .3093 .013
	O3 .3529 .0166 .9982 .009
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	Jadeite
	Nestola F, Ballaran T B, Liebske C, Thompson R, Downs R T
	American Mineralogist 93 (2008) 1005-1013
	The effect of the hedenbergitic substitution on the compressibility
	of jadeite
	Locality: Synthetic
	Sample: Jd53Hd47, P = 6.09 GPa
	_database_code_amcsd 0004610
	9.4632 8.6170 5.1857 90 106.097 90 C2/c
	atom x y z occ Uiso
	NaM2 0 .3046 .25 .53 .012
	CaM2 0 .3046 .25 .47 .012
	AlM1 0 .9066 .25 .52 .0068
	Fe2+M1 0 .9066 .25 .48 .0068
	SiT .2888 .0928 .2300 .0074
	O1 .1125 .0825 .1366 .014
	O2 .3588 .2589 .3124 .012
	O3 .3544 .0188 .9967 .011
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	Leucite
	Gatta G D, Rotiroti N, Ballaran T B, Pavese A
	American Mineralogist 93 (2008) 1588-1596
	Leucite at high pressure: Elastic behavior, phase stability,
	and petrological implications
	Locality: Sabatini volcanic district, Lazium, Italy
	Note: P = 0.0001 GPa in air
	_database_code_amcsd 0004673
	13.084 13.084 13.784 90 90 90 *I4_1/a
	0 .25 .125
	atom x y z occ Uiso
	KK .3659 .3643 .1144 .948 .0642
	NaK .3659 .3643 .1144 .026 .0642
	FeT1 .0576 .3964 .1666 .003 .0242
	AlT1 .0576 .3964 .1666 .330 .0242
	SiT1 .0576 .3964 .1666 .667 .0242
	FeT2 .1678 .6114 .1284 .003 .0244
	AlT2 .1678 .6114 .1284 .330 .0244
	SiT2 .1678 .6114 .1284 .667 .0244
	FeT3 .3922 .6419 .0860 .003 .0237
	AlT3 .3922 .6419 .0860 .330 .0237
	SiT3 .3922 .6419 .0860 .667 .0237
	O1 .1328 .3144 .1105 .040
	O2 .0918 .5115 .1311 .036
	O3 .1460 .6806 .2274 .032
	O4 .1341 .6856 .0367 .036
	O5 .2896 .5752 .1201 .032
	O6 .4828 .6177 .1666 .031
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	Leucite
	Gatta G D, Rotiroti N, Ballaran T B, Pavese A
	American Mineralogist 93 (2008) 1588-1596
	Leucite at high pressure: Elastic behavior, phase stability,
	and petrological implications
	Locality: Sabatini volcanic district, Lazium, Italy
	Note: P = 0.0001 GPa in diamond cell
	_database_code_amcsd 0004674
	13.097 13.097 13.755 90 90 90 *I4_1/a
	0 .25 .125
	atom x y z occ Uiso
	KK .36444 .3632 .1146 .948 .063
	NaK .36444 .3632 .1146 .026 .063
	FeT1 .0586 .3966 .1668 .003 .012
	AlT1 .0586 .3966 .1668 .330 .012
	SiT1 .0586 .3966 .1668 .667 .012
	FeT2 .1683 .6101 .1281 .003 .012
	AlT2 .1683 .6101 .1281 .330 .012
	SiT2 .1683 .6101 .1281 .667 .012
	FeT3 .3925 .6417 .0870 .003 .012
	AlT3 .3925 .6417 .0870 .330 .012
	SiT3 .3925 .6417 .0870 .667 .012
	O1 .1342 .3125 .1114 .020
	O2 .0886 .5107 .1284 .020
	O3 .1441 .6773 .2274 .020
	O4 .1320 .6837 .0363 .020
	O5 .2899 .5756 .1221 .020
	O6 .4839 .6179 .1665 .020
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	Leucite
	Gatta G D, Rotiroti N, Ballaran T B, Pavese A
	American Mineralogist 93 (2008) 1588-1596
	Leucite at high pressure: Elastic behavior, phase stability,
	and petrological implications
	Locality: Sabatini volcanic district, Lazium, Italy
	Note: P = 0.38 GPa
	_database_code_amcsd 0004675
	13.053 13.053 13.732 90 90 90 *I4_1/a
	0 .25 .125
	atom x y z occ Uiso
	KK .3660 .3648 .1149 .948 .052
	NaK .3660 .3648 .1149 .026 .052
	FeT1 .0569 .3970 .1669 .003 .0094
	AlT1 .0569 .3970 .1669 .330 .0094
	SiT1 .0569 .3970 .1669 .667 .0094
	FeT2 .1690 .6105 .1273 .003 .0094
	AlT2 .1690 .6105 .1273 .330 .0094
	SiT2 .1690 .6105 .1273 .667 .0094
	FeT3 .3926 .6414 .0864 .003 .0094
	AlT3 .3926 .6414 .0864 .330 .0094
	SiT3 .3926 .6414 .0864 .667 .0094
	O1 .1308 .3137 .1103 .016
	O2 .0900 .5114 .1295 .016
	O3 .1438 .6794 .2261 .016
	O4 .1279 .6851 .0358 .016
	O5 .2896 .5725 .1197 .016
	O6 .4838 .6149 .1659 .016
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	Leucite
	Gatta G D, Rotiroti N, Ballaran T B, Pavese A
	American Mineralogist 93 (2008) 1588-1596
	Leucite at high pressure: Elastic behavior, phase stability,
	and petrological implications
	Locality: Sabatini volcanic district, Lazium, Italy
	Note: P = 1.20 GPa
	_database_code_amcsd 0004676
	12.955 12.955 13.684 90 90 90 *I4_1/a
	0 .25 .125
	atom x y z occ Uiso
	KK .3650 .3640 .1156 .948 .050
	NaK .3650 .3640 .1156 .026 .050
	FeT1 .0552 .3971 .1679 .003 .011
	AlT1 .0552 .3971 .1679 .330 .011
	SiT1 .0552 .3971 .1679 .667 .011
	FeT2 .1672 .6130 .1281 .003 .011
	AlT2 .1672 .6130 .1281 .330 .011
	SiT2 .1672 .6130 .1281 .667 .011
	FeT3 .3920 .6399 .0875 .003 .011
	AlT3 .3920 .6399 .0875 .330 .011
	SiT3 .3920 .6399 .0875 .667 .011
	O1 .1325 .3154 .1119 .016
	O2 .0884 .5126 .1311 .016
	O3 .1466 .6832 .2277 .016
	O4 .1314 .6876 .0359 .016
	O5 .2875 .5713 .1209 .016
	O6 .4843 .6156 .1678 .016
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	Leucite
	Gatta G D, Rotiroti N, Ballaran T B, Pavese A
	American Mineralogist 93 (2008) 1588-1596
	Leucite at high pressure: Elastic behavior, phase stability,
	and petrological implications
	Locality: Sabatini volcanic district, Lazium, Italy
	Note: P = 1.77 GPa
	_database_code_amcsd 0004677
	12.891 12.891 13.653 90 90 90 *I4_1/a
	0 .25 .125
	atom x y z occ Uiso
	KK .3648 .3636 .1171 .948 .043
	NaK .3648 .3636 .1171 .026 .043
	FeT1 .0543 .3994 .1670 .003 .012
	AlT1 .0543 .3994 .1670 .330 .012
	SiT1 .0543 .3994 .1670 .667 .012
	FeT2 .1663 .6132 .1289 .003 .012
	AlT2 .1663 .6132 .1289 .330 .012
	SiT2 .1663 .6132 .1289 .667 .012
	FeT3 .3921 .6401 .0867 .003 .012
	AlT3 .3921 .6401 .0867 .330 .012
	SiT3 .3921 .6401 .0867 .667 .012
	O1 .1339 .3174 .1118 .019
	O2 .0859 .5147 .1290 .019
	O3 .1479 .6847 .2280 .019
	O4 .1325 .6907 .0372 .019
	O5 .2873 .5714 .1178 .019
	O6 .4823 .6180 .1704 .019
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	Leucite
	Gatta G D, Rotiroti N, Ballaran T B, Pavese A
	American Mineralogist 93 (2008) 1588-1596
	Leucite at high pressure: Elastic behavior, phase stability,
	and petrological implications
	Locality: Sabatini volcanic district, Lazium, Italy
	Note: P = .0001 GPa in air after decompression
	_database_code_amcsd 0004678
	13.073 13.073 13.731 90 90 90 *I4_1/a
	0 .25 .125
	atom x y z occ Uiso
	KK .36560 .3642 .1138 .948 .0498
	NaK .36560 .3642 .1138 .026 .0498
	FeT1 .0574 .3964 .1669 .003 .0109
	AlT1 .0574 .3964 .1669 .330 .0109
	SiT1 .0574 .3964 .1669 .667 .0109
	FeT2 .1674 .6115 .1281 .003 .0101
	AlT2 .1674 .6115 .1281 .330 .0101
	SiT2 .1674 .6115 .1281 .667 .0101
	FeT3 .3925 .6417 .08628 .003 .0102
	AlT3 .3925 .6417 .08628 .330 .0102
	SiT3 .3925 .6417 .08628 .667 .0102
	O1 .1320 .3146 .1101 .0270
	O2 .0914 .5111 .1309 .0237
	O3 .1455 .6804 .2272 .0173
	O4 .1334 .6851 .0360 .0217
	O5 .2893 .5760 .1205 .0197
	O6 .4836 .6173 .1668 .0176
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	Pigeonite
	Alvaro M, Nestola F, Ballaran T B, Camara F, Domeneghetti M C, Tazzoli V
	American Mineralogist 95 (2010) 300-311
	High-pressure phase transition of a natural pigeonite
	Locality: Parana, Brazil
	Note: P = 0.0001 GPa
	_database_code_amcsd 0005003
	9.749 8.937 5.246 90 108.49 90 P2_1/c
	atom x y z occ Uiso
	FeA .2505 .6546 .2322 .253 .0104
	MgA .2505 .6546 .2322 .747 .0104
	FeB .2558 .0177 .2294 .755 .0135
	MgB .2558 .0177 .2294 .124 .0135
	CaB .246 .039 .264 .121 .03
	SiA .0428 .3400 .2745 .99 .0086
	AlA .0428 .3400 .2745 .01 .0086
	SiB .5482 .8383 .2384 .99 .0089
	AlB .5482 .8383 .2384 .01 .0089
	O1A .867 .3374 .168 .008
	O1B .373 .8373 .133 .009
	O2A .118 .4971 .330 .012
	O2B .633 .9886 .372 .017
	O3A .100 .2599 .572 .020
	O3B .607 .7130 .484 .016
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	Pigeonite
	Alvaro M, Nestola F, Ballaran T B, Camara F, Domeneghetti M C, Tazzoli V
	American Mineralogist 95 (2010) 300-311
	High-pressure phase transition of a natural pigeonite
	Locality: Parana, Brazil
	Note: P = 0.047 GPa
	_database_code_amcsd 0005004
	9.722 8.941 5.247 90 108.5 90 P2_1/c
	atom x y z occ Uiso
	FeA .2514 .6549 .2331 .253 .0113
	MgA .2514 .6549 .2331 .747 .0113
	FeB .2564 .0188 .2300 .755 .0142
	MgB .2564 .0188 .2300 .124 .0142
	CaB .252 .027 .283 .121 .03
	SiA .0432 .3401 .2748 .99 .0100
	AlA .0432 .3401 .2748 .01 .0100
	SiB .5477 .8377 .2385 .99 .0083
	AlB .5477 .8377 .2385 .01 .0083
	O1A .869 .3378 .170 .012
	O1B .371 .8379 .133 .009
	O2A .123 .4987 .333 .011
	O2B .628 .9868 .367 .020
	O3A .104 .2621 .574 .020
	O3B .606 .7128 .484 .018
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	Pigeonite
	Alvaro M, Nestola F, Ballaran T B, Camara F, Domeneghetti M C, Tazzoli V
	American Mineralogist 95 (2010) 300-311
	High-pressure phase transition of a natural pigeonite
	Locality: Parana, Brazil
	Note: P = 0.984 GPa
	_database_code_amcsd 0005005
	9.701 8.887 5.226 90 108.38 90 P2_1/c
	atom x y z occ Uiso
	FeA .2520 .6560 .2328 .253 .0115
	MgA .2520 .6560 .2328 .747 .0115
	FeB .2559 .0206 .2280 .755 .0140
	MgB .2559 .0206 .2280 .124 .0140
	CaB .248 .016 .281 .121 .03
	SiA .0428 .3411 .2747 .99 .0106
	AlA .0428 .3411 .2747 .01 .0106
	SiB .5489 .8370 .2375 .99 .0088
	AlB .5489 .8370 .2375 .01 .0088
	O1A .870 .3409 .170 .010
	O1B .372 .8375 .132 .010
	O2A .123 .4999 .333 .009
	O2B .627 .989 .368 .019
	O3A .105 .260 .576 .021
	O3B .606 .711 .478 .017
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	Pigeonite
	Alvaro M, Nestola F, Ballaran T B, Camara F, Domeneghetti M C, Tazzoli V
	American Mineralogist 95 (2010) 300-311
	High-pressure phase transition of a natural pigeonite
	Locality: Parana, Brazil
	Note: P = 1.794 GPa
	_database_code_amcsd 0005006
	9.659 8.877 5.218 90 108.09 90 P2_1/c
	atom x y z occ Uiso
	FeA .2513 .6559 .2305 .253 .0108
	MgA .2513 .6559 .2305 .747 .0108
	FeB .2564 .0205 .2272 .755 .0134
	MgB .2564 .0205 .2272 .124 .0134
	CaB .250 .033 .279 .121 .03
	SiA .0426 .3416 .2736 .99 .0097
	AlA .0426 .3416 .2736 .01 .0097
	SiB .5492 .8382 .2360 .99 .0085
	AlB .5492 .8382 .2360 .01 .0085
	O1A .868 .3380 .169 .009
	O1B .373 .8385 .133 .010
	O2A .123 .5002 .333 .013
	O2B .627 .9894 .370 .015
	O3A .102 .260 .572 .024
	O3B .605 .709 .475 .020
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	Pigeonite
	Alvaro M, Nestola F, Ballaran T B, Camara F, Domeneghetti M C, Tazzoli V
	American Mineralogist 95 (2010) 300-311
	High-pressure phase transition of a natural pigeonite
	Locality: Parana, Brazil
	Note: P = 3.167 GPa
	_database_code_amcsd 0005007
	9.621 8.827 5.199 90 107.82 90 P2_1/c
	atom x y z occ Uiso
	FeA .2509 .6565 .2286 .253 .0103
	MgA .2509 .6565 .2286 .747 .0103
	FeB .2573 .0219 .2245 .755 .0120
	MgB .2573 .0219 .2245 .124 .0120
	CaB .238 .033 .256 .121 .03
	SiA .0412 .3417 .2732 .99 .0099
	AlA .0412 .3417 .2732 .01 .0099
	SiB .5499 .8378 .2332 .99 .0071
	AlB .5499 .8378 .2332 .01 .0071
	O1A .8676 .3400 .171 .010
	O1B .3742 .8373 .131 .009
	O2A .1200 .5035 .330 .009
	O2B .6259 .9876 .370 .015
	O3A .104 .2623 .573 .022
	O3B .6070 .7059 .470 .015
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	Pigeonite
	Alvaro M, Nestola F, Ballaran T B, Camara F, Domeneghetti M C, Tazzoli V
	American Mineralogist 95 (2010) 300-311
	High-pressure phase transition of a natural pigeonite
	Locality: Parana, Brazil
	Note: P = 3.172 GPa
	_database_code_amcsd 0005008
	9.622 8.861 5.181 90 107.92 90 P2_1/c
	atom x y z occ Uiso
	FeA .2505 .6563 .2284 .253 .0100
	MgA .2505 .6563 .2284 .747 .0100
	FeB .2562 .0218 .2234 .755 .0111
	MgB .2562 .0218 .2234 .124 .0111
	CaB .251 .028 .277 .121 .03
	SiA .0418 .3417 .2740 .99 .0086
	AlA .0418 .3417 .2740 .01 .0086
	SiB .5497 .8380 .2334 .99 .0079
	AlB .5497 .8380 .2334 .01 .0079
	O1A .8668 .3381 .171 .008
	O1B .3741 .8374 .131 .008
	O2A .1187 .5021 .329 .012
	O2B .628 .9878 .371 .013
	O3A .103 .2616 .575 .020
	O3B .607 .7055 .471 .013
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	Pigeonite
	Alvaro M, Nestola F, Ballaran T B, Camara F, Domeneghetti M C, Tazzoli V
	American Mineralogist 95 (2010) 300-311
	High-pressure phase transition of a natural pigeonite
	Locality: Parana, Brazil
	Note: P = 3.587 GPa
	_database_code_amcsd 0005009
	9.518 8.804 5.056 90 104.04 90 C2/c
	atom x y z occ Uiso
	FeA 0 .9063 .25 .253 .0096
	MgA 0 .9063 .25 .747 .0096
	FeB 0 .2775 .25 .755 .0150
	MgB 0 .2775 .25 .124 .0150
	CaB 0 .2775 .25 .121 .0150
	Si .2957 .0905 .2240 .0075
	Al .2957 .0905 .2240 .0075
	O1 .1221 .0895 .1431 .010
	O2 .3741 .2400 .3598 .012
	O3 .3521 .0485 .948 .015
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	Pigeonite
	Alvaro M, Nestola F, Ballaran T B, Camara F, Domeneghetti M C, Tazzoli V
	American Mineralogist 95 (2010) 300-311
	High-pressure phase transition of a natural pigeonite
	Locality: Parana, Brazil
	Note: P = 3.649 GPa
	_database_code_amcsd 0005010
	9.494 8.818 5.060 90 104.11 90 C2/c
	atom x y z occ Uiso
	FeA 0 .9064 .25 .253 .0098
	MgA 0 .9064 .25 .747 .0098
	FeB 0 .2779 .25 .755 .0157
	MgB 0 .2779 .25 .124 .0157
	CaB 0 .2779 .25 .121 .0157
	Si .2956 .0905 .2237 .99 .0081
	Al .2956 .0905 .2237 .01 .0081
	O1 .1216 .0893 .143 .001
	O2 .3732 .2395 .360 .012
	O3 .3517 .0496 .945 .015
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	Pigeonite
	Alvaro M, Nestola F, Ballaran T B, Camara F, Domeneghetti M C, Tazzoli V
	American Mineralogist 95 (2010) 300-311
	High-pressure phase transition of a natural pigeonite
	Locality: Parana, Brazil
	Note: P = 6.409 GPa
	_database_code_amcsd 0005011
	9.434 8.745 5.014 90 103.44 90 C2/c
	atom x y z occ Uiso
	FeA 0 .9072 .25 .253 .0108
	MgA 0 .9072 .25 .747 .0108
	FeB 0 .2792 .25 .755 .0146
	MgB 0 .2792 .25 .124 .0146
	CaB 0 .2792 .25 .121 .0146
	Si .2957 .0912 .2207 .99 .0084
	Al .2957 .0912 .2207 .01 .0084
	O1 .1209 .0891 .141 .009
	O2 .3738 .2408 .359 .012
	O3 .3527 .0509 .939 .015
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	Pigeonite
	Alvaro M, Nestola F, Ballaran T B, Camara F, Domeneghetti M C, Tazzoli V
	American Mineralogist 95 (2010) 300-311
	High-pressure phase transition of a natural pigeonite
	Locality: Parana, Brazil
	Note: P = 7.762 GPa
	_database_code_amcsd 0005012
	9.402 8.716 4.996 90 103.28 90 C2/c
	atom x y z occ Uiso
	FeA 0 .9077 .25 .253 .0113
	MgA 0 .9077 .25 .747 .0113
	FeB 0 .2797 .25 .755 .0148
	MgB 0 .2797 .25 .124 .0148
	CaB 0 .2797 .25 .121 .0148
	Si .2959 .0911 .2203 .99 .0090
	Al .2959 .0911 .2203 .01 .0090
	O1 .1218 .0889 .142 .008
	O2 .3739 .2411 .360 .013
	O3 .3517 .0523 .936 .015
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	Pigeonite
	Alvaro M, Nestola F, Ballaran T B, Camara F, Domeneghetti M C, Tazzoli V
	American Mineralogist 95 (2010) 300-311
	High-pressure phase transition of a natural pigeonite
	Locality: Parana, Brazil
	Note: P = 9.405 GPa
	_database_code_amcsd 0005013
	9.366 8.682 4.974 90 103.09 90 C2/c
	atom x y z occ Uiso
	FeA 0 .9080 .25 .253 .011
	MgA 0 .9080 .25 .747 .011
	FeB 0 .2805 .25 .755 .014
	MgB 0 .2805 .25 .124 .014
	CaB 0 .2805 .25 .121 .014
	Si .2954 .0911 .2188 .99 .0083
	Al .2954 .0911 .2188 .01 .0083
	O1 .1217 .0890 .139 .007
	O2 .3732 .2428 .361 .010
	O3 .352 .0523 .935 .013
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	Topaz
	Gatta G D, Nestola F, Ballaran T B
	Physics and Chemistry of Minerals 33 (2006) 235-242
	Elastic behaviour and structural evolution
	of topaz at high pressure
	Locality: Ouro Preto, Minas Gerias, Brazil
	Sample: P = .0001 GPa
	_database_code_amcsd 0009026
	4.6627 8.8343 8.3867 90 90 90 Pbnm
	atom x y z Uiso
	Al .9047 .1309 .0817 .0053
	Si .4005 .9409 .25 .0044
	O1 .7963 .5321 .25 .0057
	O2 .4531 .7559 .25 .0035
	O3 .7904 .0108 .9069 .0064
	FO .9006 .7533 .0599 .0117
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	Topaz
	Gatta G D, Nestola F, Ballaran T B
	Physics and Chemistry of Minerals 33 (2006) 235-242
	Elastic behaviour and structural evolution
	of topaz at high pressure
	Locality: Ouro Preto, Minas Gerias, Brazil
	Sample: P = 3.14 GPa
	_database_code_amcsd 0009027
	4.6325 8.7938 8.3254 90 90 90 Pbnm
	atom x y z Uiso
	Al .9047 .1307 .0816 .0053
	Si .4009 .9407 .25 .0041
	O1 .7919 .5295 .25 .0044
	O2 .4471 .7547 .25 .0057
	O3 .7876 .0101 .9080 .0053
	FO .9021 .7529 .0625 .0129
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	Topaz
	Gatta G D, Nestola F, Ballaran T B
	Physics and Chemistry of Minerals 33 (2006) 235-242
	Elastic behaviour and structural evolution
	of topaz at high pressure
	Locality: Ouro Preto, Minas Gerias, Brazil
	Sample: P = 5.79 GPa
	_database_code_amcsd 0009028
	4.6071 8.7614 8.2765 90 90 90 Pbnm
	atom x y z Uiso
	Al .9064 .1309 .0811 .0055
	Si .4023 .9404 .25 .0047
	O1 .7884 .5295 .25 .0046
	O2 .4482 .7555 .25 .0047
	O3 .7856 .0094 .9092 .0059
	FO .9046 .7531 .0637 .0110
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	Topaz
	Gatta G D, Nestola F, Ballaran T B
	Physics and Chemistry of Minerals 33 (2006) 235-242
	Elastic behaviour and structural evolution
	of topaz at high pressure
	Locality: Ouro Preto, Minas Gerias, Brazil
	Sample: P = 8.39 GPa
	_database_code_amcsd 0009029
	4.5841 8.7308 8.2316 90 90 90 Pbnm
	atom x y z Uiso
	Al .9069 .1313 .0807 .0041
	Si .4016 .9413 .25 .0041
	O1 .7882 .5276 .25 .0037
	O2 .4490 .7546 .25 .0037
	O3 .7845 .0086 .9094 .0037
	FO .9075 .7531 .0653 .0112
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	Magnetite
	Gatta G D, Kantor I, Ballaran T B, Dubrovinsky L, McCammon C
	Physics and Chemistry of Minerals 34 (2007) 627-635
	Effect of non-hydrostatic conditions on the elastic behaviour of magnetite:
	an in situ single-crystal X-ray diffraction study
	Locality: synthetic
	Sample: P = 0.0001 GPa, T = 293 K
	_database_code_amcsd 0009109
	8.3950 8.3950 8.3950 90 90 90 *Fd-3m
	.125 .125 .125
	atom x y z Uiso
	FeT .125 .125 .125 .0063
	FeM .5 .5 .5 .0081
	O .2546 .2546 .2546 .0072
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	Magnetite
	Gatta G D, Kantor I, Ballaran T B, Dubrovinsky L, McCammon C
	Physics and Chemistry of Minerals 34 (2007) 627-635
	Effect of non-hydrostatic conditions on the elastic behaviour of magnetite:
	an in situ single-crystal X-ray diffraction study
	Locality: synthetic
	Sample: P = 4.99 GPa, T = 293 K
	_database_code_amcsd 0009110
	8.3198 8.3198 8.3198 90 90 90 *Fd-3m
	.125 .125 .125
	atom x y z Uiso
	FeT .125 .125 .125 .0087
	FeM .5 .5 .5 .0078
	O .2541 .2541 .2541 .0054
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	Magnetite
	Gatta G D, Kantor I, Ballaran T B, Dubrovinsky L, McCammon C
	Physics and Chemistry of Minerals 34 (2007) 627-635
	Effect of non-hydrostatic conditions on the elastic behaviour of magnetite:
	an in situ single-crystal X-ray diffraction study
	Locality: synthetic
	Sample: P = 9.21 GPa, T = 293 K
	_database_code_amcsd 0009111
	8.2634 8.2634 8.2634 90 90 90 *Fd-3m
	.125 .125 .125
	atom x y z Uiso
	FeT .125 .125 .125 .0085
	FeM .5 .5 .5 .0079
	O .2540 .2540 .2540 .0048
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