Ussingite
	Rossi G, Tazzoli V, Ungaretti L
	American Mineralogist 59 (1974) 335-340
	The crystal structure of ussingite
	_database_code_amcsd 0000399
	7.256 7.686 8.683 90.75 99.75 122.48 P-1
	atom x y z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3)
	Al .2422 .0457 .8551 .003788 .004469 .002458 .002209 .000854 .000758
	Si1 .2463 .1935 .3626 .003623 .003823 .002521 .001822 .000658 .000437
	Si2 .3203 .4147 .6924 .004717 .004041 .002127 .001943 .000971 .000672
	Si3 .7014 .1041 .8129 .003229 .005076 .002433 .002751 .001687 .001026
	Na1 .1759 .3924 .0555 .014721 .011833 .005361 .008533 .001534 .000218
	Na2 .8214 .2342 .4421 .015378 .010061 .004644 .007916 .002133 .001652
	H .979 .405 .765
	O1 .0021 .1358 .2792 .006931 .007376 .006091 .003748 .001057 -.000105
	O2 .1419 .4749 .6515 .008921 .010164 .006054 .006000 .002304 .002923
	O3 .2767 -.0021 .3473 .009870 .007111 .003092 .005536 .001337 .000749
	O4 .3010 .2970 .8489 .008492 .006090 .003114 .003636 .001210 .000598
	O5 .4442 .0224 .7955 .007278 .009345 .005575 .004941 .001388 .000767
	O6 .4231 .3818 .2768 .007218 .007946 .004085 .002534 .001959 .001688
	O7 .7980 .0344 .9625 .013162 .014394 .003821 .009997 .002274 .002850
	O8 .8580 .3557 .8210 .008932 .006853 .006657 .002768 .003279 .000000
	O9 .2973 .2604 .5485 .015887 .009418 .002871 .007275 .001241 .000647
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	Ancylite-(Ce)
	dal Negro A, Rossi G, Tazzoli V
	American Mineralogist 60 (1975) 280-284
	The crystal structure of ancylite, (RE)x(Ca,Sr)2-x(CO3)2(OH)x(2-x)H2O
	Locality: Mont St. Hilaire, Quebec, Canada
	_database_code_amcsd 0000454
	5.03 8.52 7.29 90 90 90 Pmcn
	atom x y z occ Biso B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3)
	Ce .25 .3399 .6476 .41 .80 .0083 .0025 .0039 0 0 -.0002
	La .25 .3399 .6476 .28 .80 .0083 .0025 .0039 0 0 -.0002
	Sr .25 .3399 .6476 .20 .80 .0083 .0025 .0039 0 0 -.0002
	Ca .25 .3399 .6476 .11 .80 .0083 .0025 .0039 0 0 -.0002
	C .75 .1905 .8099 .79 .0083 .0011 .0056 0 0 .0011
	O1 .75 .3181 .7210 1.81 .0160 .0052 .0108 0 0 .0037
	O2 .5297 .1218 .8520 1.55 .0123 .0055 .0085 -.0017 .0008 .0006
	OH3 .25 .4135 .9749 .69 2.43 .0318 .0093 .0063 0 0 .0038
	Wat3 .25 .4135 .9749 .31 2.43 .0318 .0093 .0063 0 0 .0038
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	Lithidionite
	Pozas J M M, Rossi G, Tazzoli V
	American Mineralogist 60 (1975) 471-474
	Re-examination and crystal structure analysis of litidionite
	_database_code_amcsd 0000464
	9.800 8.010 6.970 114.1 99.5 105.6 P-1
	atom x y z Biso B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3)
	K .0038 .2033 .3348 1.58 .005340 .005423 .012209 .001408 .002489 .003093
	Na .4090 .1295 .6633 1.57 .004459 .010439 .008062 .001432 .002706 .004216
	Cu .4122 .1287 .1624 .74 .001786 .004830 .004531 .000565 .000710 .002641
	Si1 .8593 .1742 .8119 .65 .001533 .004668 .004995 .001086 .001283 .002761
	Si2 .7222 .3545 .5664 .66 .002878 .003507 .003055 .000887 .001167 .001925
	Si3 .2110 .2877 .9582 .59 .002198 .003139 .003762 .001234 .001155 .001571
	Si4 .7256 .3825 .1557 .68 .002980 .003758 .003328 .000718 .001287 .002263
	O1 .5682 .2072 .0323 1.25 .003331 .007957 .005251 -.000245 .000198 .003200
	O2 .2716 .1161 .9166 1.04 .003887 .005760 .007700 .002986 .001632 .003833
	O3 .8535 .3320 .0452 1.22 .003722 .005574 .007298 .000845 .001585 .001732
	O4 .0302 .1851 .8549 1.64 .001777 .005987 .017376 .001499 -.000100 .002388
	O5 .2521 .0432 .2803 1.34 .004219 .006424 .010182 .001112 .003272 .003990
	O6 .7943 .4314 .4102 1.20 .003699 .008258 .005115 .000223 .000554 .004353
	O7 .5561 .2017 .4459 1.30 .002919 .009372 .006857 -.000004 .000899 .004652
	O8 .2562 .4471 .2155 1.76 .009178 .008213 .005731 .004616 .002535 .002637
	O9 .8331 .2535 .6323 1.30 .005585 .009502 .007220 .004201 .003383 .006148
	O10 .2716 .4072 .8286 1.61 .008394 .006952 .014613 .005080 .007536 .008123
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	Lanthanite-(Ce)
	Dal Negro A, Rossi G, Tazzoli V
	American Mineralogist 62 (1977) 142-146
	The crystal structure of lanthanite
	Locality: Bastnas mine, Vastmanland, Sweden
	_database_code_amcsd 0000559
	9.504 16.943 8.937 90 90 90 Pbnb
	atom x y z occ Biso
	La1 .25 .25037 .75 .5 .84 .00145 .00109 .00235 0 .00026 0
	Ce1 .25 .25037 .75 .5 .84 .00145 .00109 .00235 0 .00026 0
	La2 .25 .28122 .25 .5 .79 .00138 .00093 .00251 0 .00014 0
	Ce2 .25 .28122 .25 .5 .79 .00138 .00093 .00251 0 .00014 0
	C1 .25 .10660 .25 1.82 .00674 .00094 .00618 0 -.00158 0
	C2 .4975 .71650 .5428 1.23 .00304 .00123 .00365 .00012 .00020 -.00000
	H11 .686 .044 .653 6.49
	H12 .641 .096 .512 6.06
	H21 .334 .134 .506 4.04
	H22 .252 .081 .618 8.09
	H31 .379 .423 .745 4.55
	H32 .515 .134 .324 5.54
	O1 .25 .03400 .25 5.44 .02223 .00149 .02018 0 -.01162 0
	O2 .3423 .14690 .3232 1.40 .00392 .00144 .00346 -.00026 -.00026 -.00018
	O3 .5072 .79480 .1875 1.56 .00301 .00195 .00421 -.00010 -.00052 -.00085
	O4 .6164 .76200 .9791 1.72 .00316 .00223 .00460 .00059 .00026 -.00050
	O5 .3845 .79190 .9770 1.66 .00301 .00222 .00403 -.00043 -.00149 .00003
	OW1 .1478 .40590 .3781 2.61 .01139 .00180 .00511 -.00052 .00241 -.00048
	OW2 .6773 .37840 .1140 2.16 .00804 .00206 .00376 -.00001 .00026 -.00010
	OW3 .8837 .12090 .1844 1.88 .00328 .00170 .00785 -.00004 .00091 -.00011
	Wat4 .6089 .49570 .3874 5.31 .01573 .00363 .01873 .00345 .00518 .00397
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	Whewellite
	Tazzoli V, Domeneghetti M C
	American Mineralogist 65 (1980) 327-334
	The crystal structures of whewellite and weddellite: re-examination and
	comparison
	_database_code_amcsd 0000776
	6.290 14.583 10.116 90 109.46 90 P2_1/c
	atom x y z occ Biso B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3)
	Ca1 .9676 .1243 .0546 0.67 .00615 .00080 .00151 .00015 .00164 .00004
	Ca2 .9968 .1236 .4357 0.66 .00600 .00084 .00145 -.00001 .00161 -.00001
	C1 .9832 .3201 .2452 0.80 .00875 .00038 .00251 -.00023 .00210 .00007
	C2 .0009 .4270 .2492 0.77 .00756 .00098 .00143 -.00001 .00186 -.00011
	C3 .5189 .1266 .1812 1.07 .00592 .00177 .00256 -.00010 .00170 -.00004
	C4 .4505 .1173 .3131 1.08 .00630 .00190 .00237 -.00010 .00207 -.00002
	O1 .9756 .2826 .1322 1.16 .01518 .00091 .00211 -.00028 .00334 -.00027
	O2 .0066 .4659 .1395 1.14 .01471 .00086 .00231 -.00017 .00361 .00015
	O3 .9799 .2819 .3550 1.17 .01596 .00088 .00213 -.00040 .00348 .00004
	O4 .0073 .4658 .3614 1.21 .01574 .00091 .00242 -.00040 .00364 -.00037
	O5 .3614 .1418 .0690 2.20 .00672 .00553 .00262 .00067 .00137 .00094
	O6 .7245 .1227 .1974 1.16 .00601 .00219 .00259 .00025 .00214 .00014
	O7 .2438 .1229 .2957 1.31 .00490 .00268 .00293 .00002 .00190 -.00014
	O8 .6073 .1068 .4264 2.24 .00661 .00577 .00254 .00087 .00160 .00053
	H11 .4870 .3720 .0510 .85 5.00
	H21 .5100 .3640 .4260 .86 5.00
	H22 .5300 .3670 .3200 .86 5.00
	OW1 .3932 .3459 .1022 .85 1.81 .01124 .00317 .00358 .00052 .00298 .00099
	OW2 .5913 .3829 .3908 .86 4.48 .00834 .01332 .00280 -.00019 .00196 -.00091
	OW10 .388 .396 .099 .15 1.8
	OW20 .584 .409 .392 .14 4.5
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	Weddellite
	Tazzoli V, Domeneghetti M C
	American Mineralogist 65 (1980) 327-334
	The crystal structures of whewellite and weddellite: re-examination and
	comparison
	_database_code_amcsd 0000777
	12.371 12.371 7.357 90 90 90 I4/m
	atom x y z occ Biso B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3)
	C .4464 .2415 .1053 1.23 .00182 .00263 .00440 .00018 .00006 -.00019
	Ca .1993 .3011 0 0.97 .00175 .00159 .00395 .00011 0 0
	O1 .3564 .2458 .1829 1.46 .00184 .00367 .00477 .00041 .00048 .00020
	O2 .2355 .4634 .1799 2.79 .00981 .00187 .00564 -.00035 -.00133 .00067
	OW1 .1490 .1145 0 2.75 .00780 .00270 .00843 -.00059 0 0
	OW2 .0192 .3841 0 2.97 .00378 .00633 .01221 .00159 0 0
	Wat3 0 0 .683 .58 7.20 .01062 .01062 .03972 0 0 0
	Wat30 0 0 .240 .17 7.00
	H1 .166 .071 .105 5
	H2 .350 .018 .115 5
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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.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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	Cordierite
	Malcherek T, Domeneghetti M C, Tazzoli V, Ottolini L, McCammon C A, Carpenter M A
	American Mineralogist 86 (2001) 66-79
	Structural properties of ferromagnesian cordierites
	Sample: 1997-1 SE-India
	_database_code_amcsd 0002605
	17.0568 9.7154 9.3472 90 90 90 Cccm
	atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
	MgM .33743 0 .25 .992 .00625 .00522 .00607 .00745 0 0 -.00008
	FeM .33743 0 .25 .008 .00625 .00522 .00607 .00745 0 0 -.00008
	AlT11 .25 .25 .25015 .991 .00553 .00656 .00502 .00499 .00136 0 0
	FeT11 .25 .25 .25015 .009 .00553 .00656 .00502 .00499 .00136 0 0
	SiT16 0 .5 .25 .00448 .00371 .00561 .00412 0 0 0
	SiT21 .19266 .07779 0 .00405 .00428 .00351 .00436 .00028 0 0
	SiT23 .13516 -.23754 0 .00414 .00377 .00421 .00444 -.00059 0 0
	AlT26 .05091 .30795 0 .00440 .00358 .00488 .00472 .00051 0 0
	O11 .24743 -.10271 .35880 .00722 .00886 .00655 .00625 -.00073 .00279 -.00107
	O16 .06242 -.41629 .34900 .00711 .00573 .00903 .00657 -.00088 .00020 -.00312
	O13 -.17328 -.31056 .35852 .00731 .00789 .00773 .00630 .00127 -.00202 -.00221
	O26 .04309 -.24797 0 .01146 .00437 .01486 .01515 -.00198 0 0
	O21 .12243 .18464 0 .01089 .00839 .00916 .01514 .00508 0 0
	O23 .16455 -.07972 0 .01064 .01244 .00471 .01477 -.00266 0 0
	WatCh1 0 0 .25 .54 .193 .362 .134 .084 0 0 0
	NaCh2 0 0 0 .044 .029 .017 .025 .046 .003 0 0
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	Cordierite
	Malcherek T, Domeneghetti M C, Tazzoli V, Ottolini L, McCammon C A, Carpenter M A
	American Mineralogist 86 (2001) 66-79
	Structural properties of ferromagnesian cordierites
	Sample: 126231 Tanzania
	_database_code_amcsd 0002606
	17.0645 9.7281 9.3515 90 90 90 Cccm
	atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
	MgM .33736 0 .25 .917 .00639 .00543 .00592 .00782 0 0 -.00016
	FeM .33736 0 .25 .083 .00639 .00543 .00592 .00782 0 0 -.00016
	AlT11 .25 .25 .25020 .985 .00585 .00694 .00534 .00529 .00145 0 0
	FeT11 .25 .25 .25020 .015 .00585 .00694 .00534 .00529 .00145 0 0
	SiT16 0 .5 .25 .992 .00492 .00428 .00596 .00450 0 0 0
	FeT16 0 .5 .25 .008 .00492 .00428 .00596 .00450 0 0 0
	SiT21 .19258 .07786 0 .00421 .00451 .00355 .00457 .00025 0 0
	SiT23 .13513 -.23727 0 .00435 .00395 .00443 .00467 -.00055 0 0
	AlT26 .05091 .30800 0 .00453 .00388 .00489 .00481 .00046 0 0
	O11 .24727 -.10284 .35879 .00783 .00980 .00692 .00676 -.00046 .00322 -.00096
	O16 .06223 -.41618 .34898 .00748 .00634 .00913 .00696 -.00072 .00027 -.00314
	O13 -.17310 -.31010 .35851 .00800 .00805 .00859 .00735 .00131 -.00190 -.00240
	O26 .04303 -.24727 0 .01158 .00442 .01468 .01565 -.00236 0 0
	O21 .12227 .18445 0 .01156 .00934 .00969 .01564 .00528 0 0
	O23 .16444 -.07961 0 .01104 .01240 .00450 .01620 -.00292 0 0
	WatCh1 0 0 .25 .38 .161
	NaCh2 0 0 0 .084 .038 .038 .022 .053 0 0 0
	CCh1c 0 0 .25 .192 .031
	OCh1x .05953 0 .25 .192 .082
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	Cordierite
	Malcherek T, Domeneghetti M C, Tazzoli V, Ottolini L, McCammon C A, Carpenter M A
	American Mineralogist 86 (2001) 66-79
	Structural properties of ferromagnesian cordierites
	Sample: Zimbabwe
	_database_code_amcsd 0002607
	17.0807 9.7307 9.3427 90 90 90 Cccm
	atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
	MgM .33745 0 .25 .876 .00657 .00575 .00559 .00837 0 0 -.00009
	FeM .33745 0 .25 .124 .00657 .00575 .00559 .00837 0 0 -.00009
	AlT11 .25 .25 .25012 .982 .00600 .00738 .00503 .00560 .00127 0 0
	FeT11 .25 .25 .25012 .018 .00600 .00738 .00503 .00560 .00127 0 0
	SiT16 0 .5 .25 .00470 .00434 .00526 .00448 0 0 0
	SiT21 .19236 .07792 0 .00428 .00476 .00317 .00492 .00015 0 0
	SiT23 .13511 -.23720 0 .00436 .00416 .00385 .00506 -.00064 0 0
	AlT26 .05075 .30775 0 .00453 .00416 .00446 .00496 .00045 0 0
	O11 .24702 -.10287 .35867 .00782 .01023 .00631 .00693 -.00084 .00305 -.00113
	O16 .06219 -.41604 .34894 .00748 .00687 .00863 .00695 -.00100 .00019 -.00318
	O13 -.17324 -.30991 .35840 .00773 .00830 .00791 .00700 .00123 -.00196 -.00236
	O26 .04317 -.24805 0 .01142 .00459 .01426 .01542 -.00204 0 0
	O21 .12222 .18444 0 .01126 .00924 .00928 .01526 .00504 0 0
	O23 .16426 -.07955 0 .01093 .01268 .00471 .01542 -.00320 0 0
	WatCh1 0 0 .25 .39 .161 .298 .133 .052 0 0 0
	NaCh2 0 0 0 .052 .025 .021 .010 .044 -.003 0 0
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	Cordierite
	Malcherek T, Domeneghetti M C, Tazzoli V, Ottolini L, McCammon C A, Carpenter M A
	American Mineralogist 86 (2001) 66-79
	Structural properties of ferromagnesian cordierites
	Sample: 1960728, Orijarvi, Finland
	_database_code_amcsd 0002608
	17.0994 9.7358 9.3360 90 90 90 Cccm
	atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
	MgM .33750 0 .25 .802 .00647 .00534 .00578 .00830 0 0 -.00006
	FeM .33750 0 .25 .198 .00647 .00534 .00578 .00830 0 0 -.00006
	AlT11 .25 .25 .25009 .986 .00589 .00701 .00551 .00516 .00129 0 0
	FeT11 .25 .25 .25009 .014 .00589 .00701 .00551 .00516 .00129 0 0
	SiT16 0 .5 .25 .00483 .00427 .00568 .00456 0 0 0
	SiT21 .19217 .07803 0 .00431 .00448 .00364 .00481 .00034 0 0
	SiT23 .13511 -.23680 0 .00436 .00385 .00446 .00477 -.00062 0 0
	AlT26 .05062 .30761 0 .00460 .00390 .00473 .00518 .00048 0 0
	O11 .24680 -.10308 .35863 .00768 .00961 .00668 .00675 -.00057 .00306 -.00109
	O16 .06207 -.41588 .34889 .00767 .00641 .00900 .00759 -.00123 .00053 -.00326
	O13 -.17331 -.30949 .35834 .00768 .00797 .00850 .00659 .00141 -.00186 -.00213
	O26 .04329 -.24819 0 .01161 .00400 .01531 .01552 -.00219 0 0
	O21 .12211 .18473 0 .01148 .00873 .00923 .01647 .00520 0 0
	O23 .16429 -.07925 0 .01124 .01282 .00443 .01646 -.00260 0 0
	WatCh1 0 0 .25 .50 .246 .599 .094 .045 0 0 0
	NaCh2 0 0 0 .046 .039 .027 .032 .058 .007 0 0
	Download AMC data (View Text File) Download CIF data (View Text File) Download diffraction data (View Text File) View JMOL 3-D Structure
	Cordierite
	Malcherek T, Domeneghetti M C, Tazzoli V, Ottolini L, McCammon C A, Carpenter M A
	American Mineralogist 86 (2001) 66-79
	Structural properties of ferromagnesian cordierites
	Sample: 85131, Mt Bity, Madagaskar
	_database_code_amcsd 0002609
	17.0987 9.7388 9.3347 90 90 90 Cccm
	atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
	MgM .33746 0 .25 .807 .00652 .00541 .00571 .00843 0 0 -.00003
	FeM .33746 0 .25 .193 .00652 .00541 .00571 .00843 0 0 -.00003
	AlT11 .25 .25 .25009 .981 .00610 .00722 .00557 .00550 .00132 0 0
	FeT11 .25 .25 .25009 .019 .00610 .00722 .00557 .00550 .00132 0 0
	SiT16 0 .5 .25 .992 .00498 .00449 .00574 .00469 0 0 0
	FeT16 0 .5 .25 .008 .00498 .00449 .00574 .00469 0 0 0
	SiT21 .19213 .07807 0 .00426 .00444 .00343 .00491 .00022 0 0
	SiT23 .13511 -.23686 0 .00433 .00378 .00431 .00491 -.00060 0 0
	AlT26 .05064 .30764 0 .00455 .00384 .00477 .00503 .00057 0 0
	O11 .24677 -.10308 .35865 .00781 .00994 .00659 .00690 -.00061 .00318 -.00100
	O16 .06208 -.41594 .34889 .00768 .00671 .00907 .00725 -.00127 .00034 -.00338
	O13 -.17326 -.30947 .35835 .00776 .00818 .00812 .00699 .00133 -.00207 -.00238
	O26 .04321 -.24788 0 .01167 .00412 .01461 .01629 -.00206 0 0
	O21 .12197 .18448 0 .01145 .00902 .00926 .01608 .00543 0 0
	O23 .16417 -.07919 0 .01105 .01252 .00480 .01581 -.00288 0 0
	WatCh1 0 0 .25 .55 .195 .359 .154 .071 0 0 0
	NaCh2 0 0 0 .056 .037 .051 .016 .044 -.001 0 0
	Download AMC data (View Text File) Download CIF data (View Text File) Download diffraction data (View Text File) View JMOL 3-D Structure
	Cordierite
	Malcherek T, Domeneghetti M C, Tazzoli V, Ottolini L, McCammon C A, Carpenter M A
	American Mineralogist 86 (2001) 66-79
	Structural properties of ferromagnesian cordierites
	Sample: g13994, Dolny Bory , Czech Republic
	_database_code_amcsd 0002610
	17.2232 9.8261 9.2989 90 90 90 Cccm
	atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
	MgM .33698 0 .25 .077 .00741 .00592 .00639 .00991 0 0 -.00012
	FeM .33698 0 .25 .888 .00741 .00592 .00639 .00991 0 0 -.00012
	LiM .33698 0 .25 .035 .00741 .00592 .00639 .00991 0 0 -.00012
	AlT11 .25 .25 .25007 .984 .00688 .00783 .00652 .00628 .00109 0 0
	FeT11 .25 .25 .25007 .016 .00688 .00783 .00652 .00628 .00109 0 0
	SiT16 0 .5 .25 .995 .00582 .00516 .00662 .00569 0 0 0
	FeT16 0 .5 .25 .005 .00582 .00516 .00662 .00569 0 0 0
	SiT21 .19001 .07904 0 .00482 .00496 .00369 .00579 .00020 0 0
	SiT23 .13473 -.23442 0 .00499 .00413 .00495 .00588 -.00057 0 0
	AlT26 .04982 .30742 0 .00521 .00422 .00550 .00592 .00074 0 0
	O11 .24419 -.10452 .35794 .00863 .01087 .00734 .00767 -.00070 .00259 -.00097
	O16 .06097 -.41472 .34885 .00876 .00756 .01013 .00860 -.00108 .00066 -.00378
	O13 -.17306 -.30569 .35772 .00890 .00898 .00967 .00805 .00173 -.00210 -.00195
	O26 .04325 -.24690 0 .01325 .00514 .01685 .01778 -.00246 0 0
	O21 .11960 .18377 0 .01295 .01000 .01069 .01817 .00668 0 0
	O23 .16227 -.07697 0 .01283 .01451 .00531 .01868 -.00327 0 0
	WatCh1 0 0 .25 .43 .078 .129 .057 .047 0 0 0
	NaCh2 0 0 0 .162 .026 .027 .011 .040 -.001 0 0
	Download AMC data (View Text File) Download CIF data (View Text File) Download diffraction data (View Text File) View JMOL 3-D Structure
	Cordierite
	Malcherek T, Domeneghetti M C, Tazzoli V, Ottolini L, McCammon C A, Carpenter M A
	American Mineralogist 86 (2001) 66-79
	Structural properties of ferromagnesian cordierites
	Sample: 1997-1 SE-India, T = 900 C, t = 24 h, in air
	_database_code_amcsd 0002611
	17.071 9.717 9.3479 90 90 90 Cccm
	atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
	MgM .33748 0 .25 .988 .00620 .00553 .00583 .00723 0 0 -.00005
	FeM .33748 0 .25 .012 .00620 .00553 .00583 .00723 0 0 -.00005
	AlT11 .25 .25 .25011 .988 .00525 .00645 .00477 .00454 .00143 0 0
	FeT11 .25 .25 .25011 .012 .00525 .00645 .00477 .00454 .00143 0 0
	SiT16 0 .5 .25 .994 .00438 .00389 .00539 .00386 0 0 0
	FeT16 0 .5 .25 .006 .00438 .00389 .00539 .00386 0 0 0
	SiT21 .19262 .07779 0 .00376 .00420 .00319 .00389 .00015 0 0
	SiT23 .13516 -.23764 0 .00385 .00380 .00386 .00389 -.00056 0 0
	AlT26 .05083 .30787 0 .00403 .00346 .00450 .00412 .00045 0 0
	O11 .24734 -.10261 .35881 .00700 .00862 .00636 .00601 -.00064 .00274 -.00101
	O16 .06241 -.41623 .34899 .00679 .00579 .00850 .00610 -.00076 .00014 -.00307
	O13 -.17334 -.31051 .35846 .00703 .00782 .00728 .00600 .00132 -.00183 -.00222
	O26 .04329 -.24896 0 .01068 .00446 .01368 .01391 -.00173 0 0
	O21 .12251 .18478 0 .01048 .00807 .00902 .01434 .00508 0 0
	O23 .16447 -.07972 0 .01032 .01155 .00438 .01502 -.00290 0 0
	NaCh2 0 0 0 .067 .124 .061 .047 .263 -.007 0 0
	Download AMC data (View Text File) Download CIF data (View Text File) Download diffraction data (View Text File) View JMOL 3-D Structure
	Cordierite
	Malcherek T, Domeneghetti M C, Tazzoli V, Ottolini L, McCammon C A, Carpenter M A
	American Mineralogist 86 (2001) 66-79
	Structural properties of ferromagnesian cordierites
	Sample:126231 Tanzania, T = 900 C, t = 24h
	_database_code_amcsd 0002612
	17.089 9.729 9.350 90 90 90 Cccm
	atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
	MgM .33750 0 .25 .908 .00648 .00540 .00611 .00793 0 0 -.00006
	FeM .33750 0 .25 .092 .00648 .00540 .00611 .00793 0 0 -.00006
	AlT11 .25 .25 .25014 .988 .00580 .00670 .00535 .00535 .00131 0 0
	FeT11 .25 .25 .25014 .012 .00580 .00670 .00535 .00535 .00131 0 0
	SiT16 0 .5 .25 .00468 .00400 .00567 .00437 0 0 0
	SiT21 .19241 .07782 0 .00419 .00441 .00368 .00449 .00023 0 0
	SiT23 .13509 -.23748 0 .00427 .00377 .00443 .00460 -.00061 0 0
	AlT26 .05078 .30787 0 .00452 .00375 .00500 .00479 .00057 0 0
	O11 .24706 -.10275 .35876 .00777 .00958 .00707 .00666 -.00055 .00302 -.00077
	O16 .06229 -.41607 .34893 .00745 .00620 .00912 .00703 -.00095 .00024 -.00316
	O13 -.17325 -.31013 .35842 .00779 .00792 .00847 .00698 .00127 -.00208 -.00236
	O26 .04320 -.24863 0 .01139 .00439 .01494 .01484 -.00221 0 0
	O21 .12219 .18450 0 .01137 .00940 .00971 .01499 .00563 0 0
	O23 .16419 -.07953 0 .01107 .01253 .00486 .01582 -.00307 0 0
	NaCh2 0 0 0 .086 .066 .051 .019 .128 0 0 0
	Download AMC data (View Text File) Download CIF data (View Text File) Download diffraction data (View Text File) View JMOL 3-D Structure
	Cordierite
	Malcherek T, Domeneghetti M C, Tazzoli V, Ottolini L, McCammon C A, Carpenter M A
	American Mineralogist 86 (2001) 66-79
	Structural properties of ferromagnesian cordierites
	Sample: Zimbabwe, T = 900 C, t = 24h
	_database_code_amcsd 0002613
	17.096 9.729 9.342 90 90 90 Cccm
	atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
	MgM .33748 0 .25 .875 .00678 .00577 .00613 .00845 0 0 -.00005
	FeM .33748 0 .25 .125 .00678 .00577 .00613 .00845 0 0 -.00005
	AlT11 .25 .25 .25010 .992 .00599 .00705 .00535 .00557 .00109 0 0
	FeT11 .25 .25 .25010 .008 .00599 .00705 .00535 .00557 .00109 0 0
	SiT16 0 .5 .25 .00505 .00445 .00583 .00485 0 0 0
	SiT21 .19230 .07793 0 .00452 .00485 .00374 .00496 .00013 0 0
	SiT23 .13508 -.23728 0 .00458 .00412 .00452 .00511 -.00066 0 0
	AlT26 .05070 .30776 0 .00480 .00415 .00506 .00520 .00055 0 0
	O11 .24692 -.10287 .35864 .00804 .01004 .00697 .00712 -.00056 .00295 -.00089
	O16 .06223 -.41597 .34892 .00770 .00654 .00914 .00742 -.00100 .00020 -.00321
	O13 -.17333 -.30993 .35840 .00806 .00815 .00864 .00738 .00122 -.00198 -.00233
	O26 .04327 -.24890 0 .01181 .00482 .01511 .01550 -.00210 0 0
	O21 .12214 .18465 0 .01157 .00947 .00961 .01564 .00524 0 0
	O23 .16414 -.07939 0 .01133 .01299 .00505 .01596 -.00297 0 0
	NaCh2 0 0 0 .074 .083 .058 .019 .171 .002 0 0
	Download AMC data (View Text File) Download CIF data (View Text File) Download diffraction data (View Text File) View JMOL 3-D Structure
	Cordierite
	Malcherek T, Domeneghetti M C, Tazzoli V, Ottolini L, McCammon C A, Carpenter M A
	American Mineralogist 86 (2001) 66-79
	Structural properties of ferromagnesian cordierites
	Sample: 85131, Mt. Bity, Madagaskar, T = 900 C, t = 24 h
	_database_code_amcsd 0002614
	17.1135 9.7359 9.3330 90 90 90 Cccm
	atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
	MgM .33754 0 .25 .810 .00665 .00529 .00583 .00883 0 0 -.00007
	FeM .33754 0 .25 .190 .00665 .00529 .00583 .00883 0 0 -.00007
	AlT11 .25 .25 .25009 .988 .00603 .00679 .00547 .00583 .00110 0 0
	FeT11 .25 .25 .25009 .012 .00603 .00679 .00547 .00583 .00110 0 0
	SiT16 0 .5 .25 .00498 .00446 .00556 .00491 0 0 0
	SiT21 .19202 .07808 0 .00445 .00460 .00341 .00536 .00023 0 0
	SiT23 .13512 -.23696 0 .00453 .00379 .00429 .00550 -.00069 0 0
	AlT26 .05050 .30757 0 .00468 .00388 .00466 .00549 .00055 0 0
	O11 .24663 -.10299 .35858 .00788 .00981 .00661 .00722 -.00081 .00297 -.00070
	O16 .06211 -.41584 .34883 .00781 .00660 .00914 .00769 -.00090 .00007 -.00335
	O13 -.17333 -.30942 .35828 .00805 .00814 .00844 .00757 .00142 -.00212 -.00216
	O26 .04344 -.24918 0 .01148 .00440 .01414 .01591 -.00190 0 0
	O21 .12205 .18480 0 .01152 .00932 .00952 .01572 .00541 0 0
	O23 .16401 -.07922 0 .01139 .01268 .00504 .01644 -.00301 0 0
	NaCh2 0 0 0 .052 .083 .039 .016 .193 .008 0 0
	Download AMC data (View Text File) Download CIF data (View Text File) Download diffraction data (View Text File) View JMOL 3-D Structure
	Cordierite
	Malcherek T, Domeneghetti M C, Tazzoli V, Ottolini L, McCammon C A, Carpenter M A
	American Mineralogist 86 (2001) 66-79
	Structural properties of ferromagnesian cordierites
	Sample: 1960728 Orijarvi, Finland, T = 900 C, t = 24 h
	_database_code_amcsd 0002615
	17.119 9.735 9.334 90 90 90 Cccm
	atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
	MgM .33754 0 .25 .791 .00663 .00556 .00583 .00851 0 0 -.00010
	FeM .33754 0 .25 .209 .00663 .00556 .00583 .00851 0 0 -.00010
	AlT11 .25 .25 .25007 .987 .00593 .00688 .00542 .00548 .00128 0 0
	FeT11 .25 .25 .25007 .013 .00593 .00688 .00542 .00548 .00128 0 0
	SiT16 0 .5 .25 .991 .00523 .00490 .00585 .00493 0 0 0
	FeT16 0 .5 .25 .009 .00523 .00490 .00585 .00493 0 0 0
	SiT21 .19202 .07809 0 .00431 .00439 .00352 .00503 .00019 0 0
	SiT23 .13506 -.23699 0 .00444 .00396 .00431 .00505 -.00065 0 0
	AlT26 .05054 .30758 0 .00462 .00387 .00491 .00507 .00072 0 0
	O11 .24663 -.10297 .35844 .00778 .00960 .00669 .00705 -.00072 .00285 -.00101
	O16 .06210 -.41591 .34889 .00770 .00663 .00902 .00745 -.00124 .00022 -.00324
	O13 -.17335 -.30947 .35823 .00771 .00786 .00809 .00720 .00128 -.00202 -.00224
	O26 .04345 -.24929 0 .01136 .00438 .01457 .01513 -.00166 0 0
	O21 .12212 .18498 0 .01142 .00891 .00956 .01579 .00495 0 0
	O23 .16405 -.07917 0 .01092 .01250 .00473 .01554 -.00299 0 0
	NaCh2 0 0 0 .038 .182 .077 .027 .444 -.005 0 0
	Download AMC data (View Text File) Download CIF data (View Text File) Download diffraction data (View Text File) View JMOL 3-D Structure
	Cordierite
	Malcherek T, Domeneghetti M C, Tazzoli V, Ottolini L, McCammon C A, Carpenter M A
	American Mineralogist 86 (2001) 66-79
	Structural properties of ferromagnesian cordierites
	Sample: Great Bear Lake, T = 900 C, t = 24 h
	_database_code_amcsd 0002616
	17.132 9.744 9.330 90 90 90 Cccm
	atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
	MgM .33757 0 .25 .725 .00649 .00515 .00551 .00881 0 0 -.00006
	FeM .33757 0 .25 .275 .00649 .00515 .00551 .00881 0 0 -.00006
	AlT11 .25 .25 .25004 .988 .00593 .00693 .00521 .00566 .00117 0 0
	FeT11 .25 .25 .25004 .012 .00593 .00693 .00521 .00566 .00117 0 0
	SiT16 0 .5 .25 .993 .00510 .00474 .00554 .00501 0 0 0
	FeT16 0 .5 .25 .007 .00510 .00474 .00554 .00501 0 0 0
	SiT21 .19183 .07819 0 .00423 .00443 .00322 .00504 .00031 0 0
	SiT23 .13504 -.23677 0 .00446 .00403 .00415 .00521 -.00069 0 0
	AlT26 .05045 .30737 0 .00460 .00392 .00449 .00540 .00048 0 0
	O11 .24639 -.10313 .35861 .00783 .00972 .00645 .00731 -.00039 .00326 -.00093
	O16 .06192 -.41565 .34876 .00779 .00646 .00872 .00818 -.00131 .00060 -.00348
	O13 -.17331 -.30913 .35824 .00780 .00758 .00855 .00725 .00154 -.00208 -.00238
	O26 .04336 -.24898 0 .01162 .00402 .01466 .01619 -.00202 0 0
	O21 .12195 .18469 0 .01120 .00861 .00958 .01542 .00524 0 0
	O23 .16388 -.07901 0 .01115 .01249 .00477 .01618 -.00287 0 0
	NaCh2 0 0 0 .021 .011
	Download AMC data (View Text File) Download CIF data (View Text File) Download diffraction data (View Text File) View JMOL 3-D Structure
	Cordierite
	Malcherek T, Domeneghetti M C, Tazzoli V, Ottolini L, McCammon C A, Carpenter M A
	American Mineralogist 86 (2001) 66-79
	Structural properties of ferromagnesian cordierites
	Sample: 94755, Tincup mining district, Wyoming, T = 900 C, t = 24 h
	_database_code_amcsd 0002617
	17.138 9.751 9.328 90 90 90 Cccm
	atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
	MgM .33744 0 .25 .771 .00715 .00625 .00679 .00841 0 0 -.00009
	FeM .33744 0 .25 .289 .00715 .00625 .00679 .00841 0 0 -.00009
	AlT11 .25 .25 .25005 .995 .00635 .00786 .00628 .00490 .00114 0 0
	FeT11 .25 .25 .25005 .005 .00635 .00786 .00628 .00490 .00114 0 0
	SiT16 0 .5 .25 .00564 .00577 .00657 .00457 0 0 0
	SiT21 .19161 .07831 0 .00500 .00566 .00460 .00475 .00019 0 0
	SiT23 .13501 -.23658 0 .00502 .00486 .00543 .00478 -.00056 0 0
	AlT26 .05037 .30762 0 .00522 .00482 .00606 .00480 .00071 0 0
	O11 .24616 -.10329 .35854 .00859 .01134 .00811 .00633 -.00059 .00313 -.00083
	O16 .06194 -.41571 .34891 .00862 .00815 .01047 .00725 -.00150 .00079 -.00322
	O13 -.17335 -.30888 .35817 .00872 .00940 .00972 .00702 .00136 -.00228 -.00231
	O26 .04342 -.24893 0 .01254 .00600 .01612 .01551 -.00234 0 0
	O21 .12162 .18469 0 .01254 .01122 .01063 .01578 .00557 0 0
	O23 .16365 -.07891 0 .01218 .01390 .00634 .01630 -.00294 0 0
	NaCh2 0 0 0 .066 .090 .041 .016 .212 .007 0 0
	Download AMC data (View Text File) Download CIF data (View Text File) Download diffraction data (View Text File) View JMOL 3-D Structure
	Cordierite
	Malcherek T, Domeneghetti M C, Tazzoli V, Ottolini L, McCammon C A, Carpenter M A
	American Mineralogist 86 (2001) 66-79
	Structural properties of ferromagnesian cordierites
	Sample: 111249, Cerro del Hoyazo, Spain, T = 900 C, t = 24 h
	_database_code_amcsd 0002618
	17.172 9.7660 9.3142 90 90 90 Cccm
	atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
	MgM .33741 0 .25 .494 .00707 .00608 .00663 .00851 0 0 .00006
	FeM .33741 0 .25 .506 .00707 .00608 .00663 .00851 0 0 .00006
	AlT11 .25 .25 .25008 .991 .00612 .00773 .00588 .00475 .00122 0 0
	FeT11 .25 .25 .25008 .009 .00612 .00773 .00588 .00475 .00122 0 0
	SiT16 0 .5 .25 .00525 .00537 .00642 .00397 0 0 0
	SiT21 .19126 .07847 0 .00474 .00598 .00378 .00447 .00017 0 0
	SiT23 .13492 -.23598 0 .00466 .00480 .00474 .00445 -.00079 0 0
	AlT26 .05011 .30707 0 .00461 .00390 .00583 .00411 .00069 0 0
	O11 .24562 -.10360 .35846 .00835 .01087 .00784 .00635 -.00043 .00291 -.00139
	O16 .06161 -.41513 .34874 .00846 .00806 .00975 .00757 -.00124 -.00017 -.00298
	O13 -.17332 -.30819 .35802 .00826 .00919 .00940 .00619 .00139 -.00217 -.00218
	O26 .04360 -.24862 0 .01233 .00587 .01590 .01521 -.00263 0 0
	O21 .12127 .18444 0 .01236 .01118 .01014 .01577 .00532 0 0
	O23 .16337 -.07837 0 .01219 .01552 .00576 .01530 -.00341 0 0
	NaCh2 0 0 0 .037 .055
	Download AMC data (View Text File) Download CIF data (View Text File) Download diffraction data (View Text File) View JMOL 3-D Structure
	Pigeonite
	Camara F, Carpenter M A, Domeneghetti M C, Tazzoli V
	American Mineralogist 88 (2003) 1115-1128
	Coupling between non-convergent ordering and transition temperature
	in the C2/c - P2_1/c phase transition in pigeonite
	Sample: BTS-308 n.17-1, before heat treatment
	_database_code_amcsd 0003147
	9.716 8.946 5.252 90 108.49 90 P2_1/c
	atom x y z Uiso occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
	O1A -.1326 .3381 .1688 .008 .005 .008 .010 .000 .002 .000
	O1b .3736 .8364 .1344 .008 .006 .008 .010 .001 .002 .000
	O2A .1218 .4994 .3324 .010 .011 .007 .013 -.002 .005 -.001
	O2B .6288 .9879 .3726 .014 .014 .010 .020 -.007 .009 -.007
	O3A .1043 .2391 .0765 .018 .007 .024 .022 -.001 .004 0
	O3B .6050 .7097 .4808 .013 .007 .019 .013 .001 .003 .008
	SiA .0426 .3405 .2761 .006 .005 .005 .010 -.001 .003 -.001
	SiB .5494 .8374 .2386 .006 .005 .005 .007 -.001 .003 -.001
	MgM1 .2504 .6547 .2319 .006 .7595 .006 .006 .007 .000 .002 .000
	FeM1 .2504 .6547 .2319 .006 .2155 .006 .006 .007 .000 .002 .000
	MnM1 .2504 .6547 .2319 .006 .0070 .006 .006 .007 .000 .002 .000
	CaM2 .2552 .0190 .2294 .011 .1950 .008 .015 .007 .001 .000 .002
	MgM2 .2552 .0190 .2294 .011 .1624 .008 .015 .007 .001 .000 .002
	FeM2 .2552 .0190 .2294 .011 .6222 .008 .015 .007 .001 .000 .002
	MnM2 .2552 .0190 .2294 .011 .0204 .008 .015 .007 .001 .000 .002
	Download AMC data (View Text File) Download CIF data (View Text File) Download diffraction data (View Text File) View JMOL 3-D Structure
	Pigeonite
	Camara F, Carpenter M A, Domeneghetti M C, Tazzoli V
	American Mineralogist 88 (2003) 1115-1128
	Coupling between non-convergent ordering and transition temperature
	in the C2/c - P2_1/c phase transition in pigeonite
	Sample: BTS-308 n.17-2, after heating at 700 deg C
	_database_code_amcsd 0003148
	9.708 8.941 5.244 90 108.52 90 P2_1/c
	atom x y z Uiso occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
	O1A -.1327 .3384 .1699 .008 .005 .009 .009 .000 .002 .000
	O1b .3737 .8368 .1339 .008 .006 .010 .009 .000 .002 .000
	O2A .1217 .4995 .3318 .010 .011 .007 .012 -.003 .005 -.001
	O2B .6293 .9875 .3740 .014 .014 .010 .020 -.006 .010 -.007
	O3A .1043 .2375 .0795 .016 .008 .021 .019 -.001 .004 0
	O3B .6051 .7086 .4795 .013 .007 .019 .012 .001 .003 .008
	SiA .0426 .3404 .2775 .006 .005 .006 .009 -.001 .003 -.001
	SiB .5496 .8374 .2380 .006 .005 .006 .007 -.001 .002 -.001
	MgM1 .2504 .6546 .2311 .006 .7283 .006 .006 .007 .000 .002 .000
	FeM1 .2504 .6546 .2311 .006 .2458 .006 .006 .007 .000 .002 .000
	MnM1 .2504 .6546 .2311 .006 .0079 .006 .006 .007 .000 .002 .000
	CaM2 .2553 .0188 .2286 .011 .1953 .008 .015 .007 .001 .000 .002
	MgM2 .2553 .0188 .2286 .011 .1974 .008 .015 .007 .001 .000 .002
	FeM2 .2553 .0188 .2286 .011 .5879 .008 .015 .007 .001 .000 .002
	MnM2 .2553 .0188 .2286 .011 .0194 .008 .015 .007 .001 .000 .002
	Download AMC data (View Text File) Download CIF data (View Text File) Download diffraction data (View Text File) View JMOL 3-D Structure
	Pigeonite
	Camara F, Carpenter M A, Domeneghetti M C, Tazzoli V
	American Mineralogist 88 (2003) 1115-1128
	Coupling between non-convergent ordering and transition temperature
	in the C2/c - P2_1/c phase transition in pigeonite
	Sample: BTS-308 n.17-3, after heating at 750 deg C
	_database_code_amcsd 0003149
	9.707 8.941 5.247 90 108.48 90 P2_1/c
	atom x y z Uiso occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
	O1A -.1326 .3385 .1699 .008 .006 .010 .009 .000 .002 .000
	O1b .3738 .8369 .1343 .009 .006 .010 .010 .000 .002 .000
	O2A .1217 .4996 .3316 .011 .012 .007 .013 -.003 .005 -.001
	O2B .6293 .9874 .3737 .014 .014 .011 .020 -.006 .010 -.007
	O3A .1045 .2372 .0799 .017 .009 .022 .018 -.001 .004 0
	O3B .6050 .7086 .4791 .014 .008 .020 .013 .001 .003 .008
	SiA .0427 .3404 .2776 .007 .006 .006 .010 -.001 .003 -.001
	SiB .5496 .8374 .2382 .007 .006 .006 .008 -.001 .003 -.001
	MgM1 .2504 .6546 .2310 .007 .7159 .007 .006 .008 .009 .000 .002
	FeM1 .2504 .6546 .2310 .007 .2544 .007 .006 .008 .009 .000 .002
	MnM1 .2504 .6546 .2310 .007 .0082 .007 .006 .008 .009 .000 .002
	CaM2 .2554 .0188 .2286 .011 .1953 .009 .016 .008 .002 .001 .002
	MgM2 .2554 .0188 .2286 .011 .2049 .009 .016 .008 .002 .001 .002
	FeM2 .2554 .0188 .2286 .011 .5807 .009 .016 .008 .002 .001 .002
	MnM2 .2554 .0188 .2286 .011 .0191 .009 .016 .008 .002 .001 .002
	Download AMC data (View Text File) Download CIF data (View Text File) Download diffraction data (View Text File) View JMOL 3-D Structure
	Pigeonite
	Camara F, Carpenter M A, Domeneghetti M C, Tazzoli V
	American Mineralogist 88 (2003) 1115-1128
	Coupling between non-convergent ordering and transition temperature
	in the C2/c - P2_1/c phase transition in pigeonite
	Sample: BTS-308 n.17-4, after heating at 800 deg C
	_database_code_amcsd 0003150
	9.707 8.943 5.246 90 108.47 90 P2_1/c
	atom x y z Uiso occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
	O1A -.1326 .3386 .1705 .008 .005 .009 .008 .000 .002 .000
	O1b .3738 .8369 .1341 .008 .006 .009 .009 .001 .002 .000
	O2A .1217 .4995 .3315 .010 .012 .007 .012 -.003 .005 -.001
	O2B .6294 .9874 .3741 .013 .014 .011 .019 -.006 .010 -.007
	O3A .1041 .2370 .0802 .016 .008 .021 .018 -.001 .004 0
	O3B .6049 .7084 .4791 .013 .007 .019 .012 .001 .003 .007
	SiA .0426 .3404 .2780 .006 .005 .006 .008 -.001 .003 -.001
	SiB .5497 .8373 .2380 .006 .006 .006 .007 -.001 .002 -.001
	MgM1 .2505 .6546 .2307 .006 .7108 .007 .006 .006 .000 .002 .000
	FeM1 .2505 .6546 .2307 .006 .2626 .007 .006 .006 .000 .002 .000
	MnM1 .2505 .6546 .2307 .006 .0085 .007 .006 .006 .000 .002 .000
	CaM2 .2554 .0187 .2283 .011 .1935 .009 .015 .007 .002 .001 .002
	MgM2 .2554 .0187 .2283 .011 .2188 .009 .015 .007 .002 .001 .002
	FeM2 .2554 .0187 .2283 .011 .5668 .009 .015 .007 .002 .001 .002
	MnM2 .2554 .0187 .2283 .011 .0189 .009 .015 .007 .002 .001 .002
	Download AMC data (View Text File) Download CIF data (View Text File) Download diffraction data (View Text File) View JMOL 3-D Structure
	Pigeonite
	Camara F, Carpenter M A, Domeneghetti M C, Tazzoli V
	American Mineralogist 88 (2003) 1115-1128
	Coupling between non-convergent ordering and transition temperature
	in the C2/c - P2_1/c phase transition in pigeonite
	Sample: BTS-308 n.17-5, after heating at 850 deg C
	_database_code_amcsd 0003151
	9.711 8.944 5.249 90 108.49 90 P2_1/c
	atom x y z Uiso occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
	O1A -.1324 .3385 .1710 .008 .007 .009 .009 .001 .002 .000
	O1b .3738 .8371 .1334 .008 .007 .009 .009 .000 .002 -.001
	O2A .1216 .4995 .3307 .010 .013 .007 .012 -.003 .007 -.001
	O2B .6287 .9875 .3729 .014 .013 .011 .021 -.004 .010 -.006
	O3A .1041 .2369 .0802 .014 .007 .018 .016 -.002 .003 -.009
	O3B .6047 .7089 .4800 .012 .009 .016 .012 .001 .003 .006
	SiA .0426 .3404 .2783 .006 .005 .006 .008 -.001 .003 -.001
	SiB .5497 .8372 .2379 .006 .006 .006 .007 -.001 .003 -.001
	MgM1 .2504 .6545 .2304 .007 .6900 .007 .006 .006 .000 .002 .000
	FeM1 .2504 .6545 .2304 .007 .2784 .007 .006 .006 .000 .002 .000
	MnM1 .2504 .6545 .2304 .007 .0087 .007 .006 .006 .000 .002 .000
	CaM2 .2554 .0191 .2282 .011 .1787 .010 .016 .007 .002 .001 .003
	MgM2 .2554 .0191 .2282 .011 .2310 .010 .016 .007 .002 .001 .003
	FeM2 .2554 .0191 .2282 .011 .5720 .010 .016 .007 .002 .001 .003
	MnM2 .2554 .0191 .2282 .011 .0183 .010 .016 .007 .002 .001 .003
	Download AMC data (View Text File) Download CIF data (View Text File) Download diffraction data (View Text File) View JMOL 3-D Structure
	Pigeonite
	Camara F, Carpenter M A, Domeneghetti M C, Tazzoli V
	American Mineralogist 88 (2003) 1115-1128
	Coupling between non-convergent ordering and transition temperature
	in the C2/c - P2_1/c phase transition in pigeonite
	Sample: BTS-308 n.17-6, after the final in situ run to 500 deg C
	_database_code_amcsd 0003152
	9.718 8.951 5.250 90 108.50 90 P2_1/c
	atom x y z Uiso occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
	O1A -.1326 .3384 .1704 .007 .006 .009 .007 -.001 .002 .000
	O1b .3734 .8374 .1339 .007 .006 .007 .007 .002 .002 .001
	O2A .1220 .4997 .3315 .009 .013 .006 .011 -.005 .006 .001
	O2B .6281 .9868 .3717 .014 .013 .010 .020 -.006 .008 -.004
	O3A .1041 .2370 .0798 .012 .006 .014 .014 .000 .001 -.008
	O3B .6043 .7098 .4800 .011 .006 .017 .010 .001 .002 .005
	SiA .0424 .3407 .2780 .006 .004 .005 .008 -.001 .002 -.002
	SiB .5498 .8370 .2377 .005 .005 .004 .007 .000 .002 .000
	MgM1 .2505 .6546 .2303 .006 .7010 .006 .005 .006 -.001 .001 -.001
	FeM1 .2505 .6546 .2303 .006 .2736 .006 .005 .006 -.001 .001 -.001
	MnM1 .2505 .6546 .2303 .006 .0086 .006 .005 .006 -.001 .001 -.001
	CaM2 .2554 .0194 .2281 .011 .1803 .009 .015 .007 .002 -.001 .002
	MgM2 .2554 .0194 .2281 .011 .2406 .009 .015 .007 .002 -.001 .002
	FeM2 .2554 .0194 .2281 .011 .5607 .009 .015 .007 .002 -.001 .002
	MnM2 .2554 .0194 .2281 .011 .0184 .009 .015 .007 .002 -.001 .002
	Download AMC data (View Text File) Download CIF data (View Text File) Download diffraction data (View Text File) View JMOL 3-D Structure
	Pigeonite
	Domeneghetti M C, Zema M, Tazzoli V
	American Mineralogist 90 (2005) 1816-1823
	Kinetics of Fe2+-Mg order-disorder in P2_1/c pigeonite
	Locality: Parana, Brazil
	Sample: N.35, untreated
	_database_code_amcsd 0003962
	9.7071 8.9435 5.2481 90 108.483 90 P2_1/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)
	MgM2A .255192 .017045 .228309 .1437 .010112 .011311 .007101 .000456 .000647 .001611
	FeM2A .255192 .017045 .228309 .6362 .010112 .011311 .007101 .000456 .000647 .001611
	CaM2A .255192 .017045 .228309 .0784 .010112 .011311 .007101 .000456 .000647 .001611
	MnM2A .255192 .017045 .228309 .0259 .010112 .011311 .007101 .000456 .000647 .001611
	NaM2A .255192 .017045 .228309 .0030 .010112 .011311 .007101 .000456 .000647 .001611
	CaM2B .254036 .049506 .249442 .1128 .011423
	MgM1 .250490 .654727 .232121 .7764 .008018 .006763 .007727 .000121 .002449 .000458
	Fe2+M1 .250490 .654727 .232121 .1960 .008018 .006763 .007727 .000121 .002449 .000458
	Fe3+M1 .250490 .654727 .232121 .0147 .008018 .006763 .007727 .000121 .002449 .000458
	TiM1 .250490 .654727 .232121 .0101 .008018 .006763 .007727 .000121 .002449 .000458
	MnM1 .250490 .654727 .232121 .0027 .008018 .006763 .007727 .000121 .002449 .000458
	SiA .042638 .340507 .275819 .006146 .006198 .009999 -.000581 .003367 -.000616
	SiB .549269 .837496 .238663 .9840 .006599 .006249 .007780 -.001068 .002828 -.000944
	AlB .549269 .837496 .238663 .0160 .006599 .006249 .007780 -.001068 .002828 -.000944
	O1A .867633 .338142 .168299 .006561 .009023 .009713 .000532 .002613 .000062
	O2A .121624 .499486 .332181 .012521 .008224 .013628 -.003275 .005907 -.001811
	O3A .104270 .261080 .576279 .009289 .023267 .021057 .000787 .004399 .014429
	O1B .373603 .836609 .134765 .007080 .009612 .009962 .000376 .002903 -.000022
	O2B .628732 .987868 .372233 .014739 .011594 .021224 -.006085 .010302 -.007512
	O3B .604937 .709499 .481649 .008494 .021313 .012807 .000717 .003991 .007685
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	Pigeonite
	Domeneghetti M C, Zema M, Tazzoli V
	American Mineralogist 90 (2005) 1816-1823
	Kinetics of Fe2+-Mg order-disorder in P2_1/c pigeonite
	Locality: Parana, Brazil
	Sample: N.35, annealed at T = 700 C for t = 10 min
	_database_code_amcsd 0003963
	9.7093 8.9417 5.2479 90 108.507 90 P2_1/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)
	MgM2A .255175 .016824 .228003 .1519 .009804 .010982 .006652 .000330 .000634 .001771
	FeM2A .255175 .016824 .228003 .6279 .009804 .010982 .006652 .000330 .000634 .001771
	CaM2A .255175 .016824 .228003 .0685 .009804 .010982 .006652 .000330 .000634 .001771
	MnM2A .255175 .016824 .228003 .0256 .009804 .010982 .006652 .000330 .000634 .001771
	NaM2A .255175 .016824 .228003 .0031 .009804 .010982 .006652 .000330 .000634 .001771
	CaM2B .254366 .048966 .251399 .1230 .011947
	MgM1 .250449 .654666 .232018 .7705 .007892 .006868 .007510 .000123 .002515 .000322
	Fe2+M1 .250449 .654666 .232018 .2019 .007892 .006868 .007510 .000123 .002515 .000322
	Fe3+M1 .250449 .654666 .232018 .0146 .007892 .006868 .007510 .000123 .002515 .000322
	TiM1 .250449 .654666 .232018 .0102 .007892 .006868 .007510 .000123 .002515 .000322
	MnM1 .250449 .654666 .232018 .0028 .007892 .006868 .007510 .000123 .002515 .000322
	SiA .042724 .340569 .276099 .005954 .006368 .010041 -.000484 .003389 -.000737
	SiB .549302 .837437 .238780 .9840 .006294 .006299 .007849 -.001011 .002728 -.000871
	AlB .549302 .837437 .238780 .0160 .006294 .006299 .007849 -.001011 .002728 -.000871
	O1A .867648 .338212 .168308 .006543 .009127 .009852 .000145 .002670 -.000147
	O2A .121580 .499459 .332112 .012883 .008605 .013443 -.003279 .006090 -.001640
	O3A .104147 .260814 .575613 .008351 .023596 .021535 .000707 .004262 .015074
	O1B .373643 .836670 .134859 .007149 .009144 .010226 .000213 .003312 -.000106
	O2B .628662 .987816 .372068 .014679 .011356 .021234 -.005953 .010112 -.007620
	O3B .604880 .709521 .481878 .007746 .019677 .013302 .000738 .003369 .007742
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	Pigeonite
	Domeneghetti M C, Zema M, Tazzoli V
	American Mineralogist 90 (2005) 1816-1823
	Kinetics of Fe2+-Mg order-disorder in P2_1/c pigeonite
	Locality: Parana, Brazil
	Sample: N.35, annealed at T = 700 C for t = 20 min
	_database_code_amcsd 0003964
	9.7057 8.9396 5.2453 90 108.478 90 P2_1/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)
	MgM2A .255195 .016378 .227770 .1539 .009633 .010408 .006359 .000099 .000355 .001719
	FeM2A .255195 .016378 .227770 .6259 .009633 .010408 .006359 .000099 .000355 .001719
	CaM2A .255195 .016378 .227770 .0417 .009633 .010408 .006359 .000099 .000355 .001719
	MnM2A .255195 .016378 .227770 .0259 .009633 .010408 .006359 .000099 .000355 .001719
	NaM2A .255195 .016378 .227770 .0030 .009633 .010408 .006359 .000099 .000355 .001719
	CaM2B .254515 .046766 .248789 .1496 .012800
	MgM1 .250434 .654621 .232036 .7650 .007862 .007063 .007474 .000191 .002392 .000402
	Fe2+M1 .250434 .654621 .232036 .2072 .007862 .007063 .007474 .000191 .002392 .000402
	Fe3+M1 .250434 .654621 .232036 .0148 .007862 .007063 .007474 .000191 .002392 .000402
	TiM1 .250434 .654621 .232036 .0101 .007862 .007063 .007474 .000191 .002392 .000402
	MnM1 .250434 .654621 .232036 .0030 .007862 .007063 .007474 .000191 .002392 .000402
	SiA .042741 .340553 .275997 .005922 .006463 .010119 -.000549 .003336 -.000667
	SiB .549321 .837429 .238665 .9840 .006232 .006442 .007641 -.001078 .002677 -.000971
	AlB .549321 .837429 .238665 .0160 .006232 .006442 .007641 -.001078 .002677 -.000971
	O1A .867567 .338158 .168337 .006511 .009185 .009683 .000298 .002699 .000057
	O2A .121531 .499429 .332093 .012442 .008799 .013176 -.003649 .006069 -.001310
	O3A .104077 .261054 .576241 .008430 .023232 .020936 .000398 .004143 .013858
	O1B .373598 .836571 .134869 .006819 .009626 .009984 .000187 .003004 -.000047
	O2B .628675 .987776 .371983 .014459 .011626 .021699 -.006207 .010426 -.007520
	O3B .604868 .709349 .481560 .007418 .019820 .013563 .000328 .003382 .007992
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	Pigeonite
	Domeneghetti M C, Zema M, Tazzoli V
	American Mineralogist 90 (2005) 1816-1823
	Kinetics of Fe2+-Mg order-disorder in P2_1/c pigeonite
	Locality: Parana, Brazil
	Sample: N.35, annealed at T = 700 C for t = 30 min
	_database_code_amcsd 0003965
	9.7118 8.9442 5.2484 90 108.496 90 P2_1/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)
	MgM2A .255178 .016731 .227992 .1551 .009961 .010658 .006542 .000424 .000539 .001749
	FeM2A .255178 .016731 .227992 .6248 .009961 .010658 .006542 .000424 .000539 .001749
	CaM2A .255178 .016731 .227992 .0647 .009961 .010658 .006542 .000424 .000539 .001749
	MnM2A .255178 .016731 .227992 .0261 .009961 .010658 .006542 .000424 .000539 .001749
	NaM2A .255178 .016731 .227992 .0029 .009961 .010658 .006542 .000424 .000539 .001749
	CaM2B .254518 .048988 .249693 .1265 .011822
	MgM1 .250455 .654629 .231946 .7613 .007900 .006743 .007402 .000044 .002435 .000374
	Fe2+M1 .250455 .654629 .231946 .2107 .007900 .006743 .007402 .000044 .002435 .000374
	Fe3+M1 .250455 .654629 .231946 .0149 .007900 .006743 .007402 .000044 .002435 .000374
	TiM1 .250455 .654629 .231946 .0100 .007900 .006743 .007402 .000044 .002435 .000374
	MnM1 .250455 .654629 .231946 .0030 .007900 .006743 .007402 .000044 .002435 .000374
	SiA .042790 .340603 .276138 .005990 .006121 .010041 -.000501 .003395 -.000624
	SiB .549378 .837484 .238604 .9840 .006307 .006105 .007522 -.001082 .002733 -.000976
	AlB .549378 .837484 .238604 .0160 .006307 .006105 .007522 -.001082 .002733 -.000976
	O1A .867607 .338152 .168397 .006136 .009434 .009516 .000266 .002695 -.000189
	O2A .121617 .499487 .331951 .012329 .008561 .013115 -.003371 .006020 -.001490
	O3A .104127 .261162 .575990 .008378 .021988 .020827 -.000004 .003555 .013592
	O1B .373598 .836558 .134631 .006870 .009857 .009276 .000853 .003161 -.000025
	O2B .628802 .987730 .372164 .013914 .012181 .020690 -.005909 .009799 -.007734
	O3B .604690 .709516 .481112 .007572 .019643 .013321 .000531 .003398 .008103
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	Pigeonite
	Domeneghetti M C, Zema M, Tazzoli V
	American Mineralogist 90 (2005) 1816-1823
	Kinetics of Fe2+-Mg order-disorder in P2_1/c pigeonite
	Locality: Parana, Brazil
	Sample: N.35, annealed at T = 700 C for t = 50 min
	_database_code_amcsd 0003966
	9.7114 8.9473 5.2513 90 108.475 90 P2_1/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)
	MgM2A .255237 .016458 .227752 .1628 .009832 .010263 .006467 .000228 .000669 .001978
	FeM2A .255237 .016458 .227752 .6172 .009832 .010263 .006467 .000228 .000669 .001978
	CaM2A .255237 .016458 .227752 .0504 .009832 .010263 .006467 .000228 .000669 .001978
	MnM2A .255237 .016458 .227752 .0256 .009832 .010263 .006467 .000228 .000669 .001978
	NaM2A .255237 .016458 .227752 .0030 .009832 .010263 .006467 .000228 .000669 .001978
	CaM2B .253810 .047303 .248865 .1409 .011389
	MgM1 .250406 .654637 .231905 .7565 .007893 .006832 .007470 .000218 .002548 .000478
	Fe2+M1 .250406 .654637 .231905 .2155 .007893 .006832 .007470 .000218 .002548 .000478
	Fe3+M1 .250406 .654637 .231905 .0148 .007893 .006832 .007470 .000218 .002548 .000478
	TiM1 .250406 .654637 .231905 .0101 .007893 .006832 .007470 .000218 .002548 .000478
	MnM1 .250406 .654637 .231905 .0031 .007893 .006832 .007470 .000218 .002548 .000478
	SiA .042738 .340550 .276215 .005950 .006317 .009821 -.000614 .003354 -.000574
	SiB .549291 .837473 .238617 .9840 .006355 .006151 .007352 -.000987 .002710 -.000938
	AlB .549291 .837473 .238617 .0160 .006355 .006151 .007352 -.000987 .002710 -.000938
	O1A .867653 .338136 .168662 .006510 .009159 .009649 .000262 .002632 -.000044
	O2A .121559 .499573 .332035 .013078 .007921 .014102 -.003259 .006603 -.001456
	O3A .104157 .261208 .576601 .007971 .023237 .020596 .000275 .003929 .014404
	O1B .373534 .836612 .134596 .007187 .009343 .009992 .000460 .002896 .000019
	O2B .628802 .987827 .372569 .014486 .011598 .020944 -.005803 .010136 -.007057
	O3B .604852 .709118 .481534 .007324 .020455 .012805 .000268 .003094 .007788
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	Pigeonite
	Domeneghetti M C, Zema M, Tazzoli V
	American Mineralogist 90 (2005) 1816-1823
	Kinetics of Fe2+-Mg order-disorder in P2_1/c pigeonite
	Locality: Parana, Brazil
	Sample: N.35, annealed at T = 700 C for t = 90 min
	_database_code_amcsd 0003967
	9.7087 8.9405 5.2468 90 108.496 90 P2_1/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)
	MgM2A .255218 .016478 .227696 .1723 .009708 .010333 .006363 .000283 .000529 .001827
	FeM2A .255218 .016478 .227696 .6079 .009708 .010333 .006363 .000283 .000529 .001827
	CaM2A .255218 .016478 .227696 .0520 .009708 .010333 .006363 .000283 .000529 .001827
	MnM2A .255218 .016478 .227696 .0255 .009708 .010333 .006363 .000283 .000529 .001827
	NaM2A .255218 .016478 .227696 .0030 .009708 .010333 .006363 .000283 .000529 .001827
	CaM2B .254562 .047268 .248565 .1393 .011757
	MgM1 .250428 .654596 .231772 .7477 .007858 .006802 .007508 .000155 .002528 .000453
	Fe2+M1 .250428 .654596 .231772 .2243 .007858 .006802 .007508 .000155 .002528 .000453
	Fe3+M1 .250428 .654596 .231772 .0147 .007858 .006802 .007508 .000155 .002528 .000453
	TiM1 .250428 .654596 .231772 .0101 .007858 .006802 .007508 .000155 .002528 .000453
	MnM1 .250428 .654596 .231772 .0032 .007858 .006802 .007508 .000155 .002528 .000453
	SiA .042762 .340538 .276342 .005816 .006265 .009845 -.000562 .003324 -.000636
	SiB .549342 .837438 .238697 .9840 .006371 .006137 .007362 -.001128 .002787 -.001044
	AlB .549342 .837438 .238697 .0160 .006371 .006137 .007362 -.001128 .002787 -.001044
	O1A .867667 .338264 .168694 .006401 .009375 .009084 .000371 .002511 -.000162
	O2A .121428 .499568 .331890 .012573 .008123 .013352 -.003330 .005940 -.001799
	O3A .104213 .261526 .576927 .008314 .022677 .020132 .000318 .003881 .013539
	O1B .373637 .836677 .134863 .006829 .009743 .009696 .000180 .003122 -.000181
	O2B .628726 .987748 .372520 .014526 .011821 .021272 -.006052 .010539 -.007734
	O3B .604810 .709253 .481418 .007234 .020666 .012855 .000537 .003072 .007765
	Download AMC data (View Text File) Download CIF data (View Text File) Download diffraction data (View Text File) View JMOL 3-D Structure
	Pigeonite
	Domeneghetti M C, Zema M, Tazzoli V
	American Mineralogist 90 (2005) 1816-1823
	Kinetics of Fe2+-Mg order-disorder in P2_1/c pigeonite
	Locality: Parana, Brazil
	Sample: N.35, annealed at T = 700 C for t = 180 min
	_database_code_amcsd 0003968
	9.7104 8.9417 5.2476 90 108.479 90 P2_1/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)
	MgM2A .255249 .016692 .227866 .1747 .009799 .011062 .006727 .000315 .000542 .001828
	FeM2A .255249 .016692 .227866 .6061 .009799 .011062 .006727 .000315 .000542 .001828
	CaM2A .255249 .016692 .227866 .0649 .009799 .011062 .006727 .000315 .000542 .001828
	MnM2A .255249 .016692 .227866 .0255 .009799 .011062 .006727 .000315 .000542 .001828
	NaM2A .255249 .016692 .227866 .0030 .009799 .011062 .006727 .000315 .000542 .001828
	CaM2B .254329 .048960 .250055 .1258 .011687
	MgM1 .250422 .654596 .231771 .7422 .007884 .007029 .007589 .000109 .002520 .000387
	Fe2+M1 .250422 .654596 .231771 .2294 .007884 .007029 .007589 .000109 .002520 .000387
	Fe3+M1 .250422 .654596 .231771 .0151 .007884 .007029 .007589 .000109 .002520 .000387
	TiM1 .250422 .654596 .231771 .0100 .007884 .007029 .007589 .000109 .002520 .000387
	MnM1 .250422 .654596 .231771 .0033 .007884 .007029 .007589 .000109 .002520 .000387
	SiA .042746 .340562 .276437 .005960 .006456 .009956 -.000531 .003367 -.000616
	SiB .549357 .837462 .238645 .9840 .006297 .006404 .007609 -.001043 .002785 -.000919
	AlB .549357 .837462 .238645 .0160 .006297 .006404 .007609 -.001043 .002785 -.000919
	O1A .867667 .338266 .168693 .006293 .009690 .009530 .000169 .002598 -.000121
	O2A .121643 .499462 .332212 .012349 .008383 .013377 -.003436 .005939 -.001524
	O3A .104209 .261339 .576959 .008991 .022984 .020842 .000175 .004324 .014267
	O1B .373565 .836737 .134946 .006686 .010016 .009752 .000308 .002934 -.000155
	O2B .628868 .987549 .372735 .014488 .012129 .020540 -.006129 .009888 -.007374
	O3B .604797 .709114 .480957 .007608 .020099 .013260 .000545 .003315 .007769
	Download AMC data (View Text File) Download CIF data (View Text File) Download diffraction data (View Text File) View JMOL 3-D Structure
	Pigeonite
	Domeneghetti M C, Zema M, Tazzoli V
	American Mineralogist 90 (2005) 1816-1823
	Kinetics of Fe2+-Mg order-disorder in P2_1/c pigeonite
	Locality: Parana, Brazil
	Sample: N.35, annealed at T = 700 C for t = 300 min
	_database_code_amcsd 0003969
	9.7120 8.9434 5.2492 90 108.479 90 P2_1/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)
	MgM2A .255246 .016737 .227822 .1764 .009655 .010884 .006616 .000504 .000551 .001822
	FeM2A .255246 .016737 .227822 .6041 .009655 .010884 .006616 .000504 .000551 .001822
	CaM2A .255246 .016737 .227822 .0648 .009655 .010884 .006616 .000504 .000551 .001822
	MnM2A .255246 .016737 .227822 .0255 .009655 .010884 .006616 .000504 .000551 .001822
	NaM2A .255246 .016737 .227822 .0030 .009655 .010884 .006616 .000504 .000551 .001822
	CaM2B .254252 .048788 .249332 .1261 .012530
	MgM1 .250400 .654595 .231763 .7409 .007802 .006714 .007586 .000116 .002519 .000437
	Fe2+M1 .250400 .654595 .231763 .2307 .007802 .006714 .007586 .000116 .002519 .000437
	Fe3+M1 .250400 .654595 .231763 .0150 .007802 .006714 .007586 .000116 .002519 .000437
	TiM1 .250400 .654595 .231763 .0100 .007802 .006714 .007586 .000116 .002519 .000437
	MnM1 .250400 .654595 .231763 .0034 .007802 .006714 .007586 .000116 .002519 .000437
	SiA .042799 .340555 .276478 .005848 .006358 .009848 -.000585 .003459 -.000675
	SiB .549339 .837435 .238611 .9840 .006265 .006257 .007571 -.001127 .002834 -.001079
	AlB .549339 .837435 .238611 .0160 .006265 .006257 .007571 -.001127 .002834 -.001079
	O1A .867640 .338338 .168987 .006492 .009428 .009489 .000501 .002779 .000099
	O2A .121609 .499437 .332027 .012699 .008401 .013336 -.003375 .006551 -.001534
	O3A .104203 .261567 .577308 .008604 .022278 .020530 .000670 .003972 .013345
	O1B .373585 .836742 .135055 .006845 .009799 .009685 .000519 .003137 -.000020
	O2B .628848 .987704 .372461 .014272 .011683 .021332 -.005924 .010477 -.007316
	O3B .604845 .709141 .481014 .007354 .020400 .013417 .000560 .003278 .007870
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	Pigeonite
	Domeneghetti M C, Zema M, Tazzoli V
	American Mineralogist 90 (2005) 1816-1823
	Kinetics of Fe2+-Mg order-disorder in P2_1/c pigeonite
	Locality: Parana, Brazil
	Sample: N.35, annealed at T = 700 C for t = 600 min
	_database_code_amcsd 0003970
	9.7132 8.9469 5.2500 90 108.484 90 P2_1/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)
	MgM2A .255246 .016629 .227672 .1750 .009791 .010907 .006719 .000379 .000628 .001970
	FeM2A .255246 .016629 .227672 .6051 .009791 .010907 .006719 .000379 .000628 .001970
	CaM2A .255246 .016629 .227672 .0599 .009791 .010907 .006719 .000379 .000628 .001970
	MnM2A .255246 .016629 .227672 .0255 .009791 .010907 .006719 .000379 .000628 .001970
	NaM2A .255246 .016629 .227672 .0030 .009791 .010907 .006719 .000379 .000628 .001970
	CaM2B .254291 .048103 .250414 .1314 .012696
	MgM1 .250428 .654582 .231734 .7435 .007591 .006704 .007556 .000036 .002498 .000301
	Fe2+M1 .250428 .654582 .231734 .2283 .007591 .006704 .007556 .000036 .002498 .000301
	Fe3+M1 .250428 .654582 .231734 .0148 .007591 .006704 .007556 .000036 .002498 .000301
	TiM1 .250428 .654582 .231734 .0101 .007591 .006704 .007556 .000036 .002498 .000301
	MnM1 .250428 .654582 .231734 .0033 .007591 .006704 .007556 .000036 .002498 .000301
	SiA .042757 .340551 .276543 .005864 .006267 .010062 -.000568 .003261 -.000721
	SiB .549410 .837400 .238606 .9840 .006155 .006282 .007724 -.001111 .002557 -.000977
	AlB .549410 .837400 .238606 .0160 .006155 .006282 .007724 -.001111 .002557 -.000977
	O1A .867749 .338298 .168910 .006141 .009499 .009864 .000130 .002477 -.000191
	O2A .121573 .499395 .331973 .012475 .008450 .013546 -.003280 .006044 -.001391
	O3A .104248 .261293 .576855 .007737 .022722 .021223 .000510 .004022 .013731
	O1B .373811 .836743 .134997 .006923 .009367 .010093 .000346 .002885 .000057
	O2B .628683 .987534 .372746 .014223 .011263 .021445 -.005741 .009830 -.007605
	O3B .604712 .709018 .481196 .007526 .019375 .013240 .000665 .003244 .007552
	Download AMC data (View Text File) Download CIF data (View Text File) Download diffraction data (View Text File) View JMOL 3-D Structure
	Pigeonite
	Domeneghetti M C, Zema M, Tazzoli V
	American Mineralogist 90 (2005) 1816-1823
	Kinetics of Fe2+-Mg order-disorder in P2_1/c pigeonite
	Locality: Parana, Brazil
	Sample: N.35, annealed at T = 700 C for t = 1000 min
	_database_code_amcsd 0003971
	9.7096 8.9421 5.2464 90 108.476 90 P2_1/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)
	MgM2A .255246 .016535 .227706 .1769 .009881 .010860 .006728 .000389 .000657 .001834
	FeM2A .255246 .016535 .227706 .6035 .009881 .010860 .006728 .000389 .000657 .001834
	CaM2A .255246 .016535 .227706 .0616 .009881 .010860 .006728 .000389 .000657 .001834
	MnM2A .255246 .016535 .227706 .0256 .009881 .010860 .006728 .000389 .000657 .001834
	NaM2A .255246 .016535 .227706 .0030 .009881 .010860 .006728 .000389 .000657 .001834
	CaM2B .254276 .048296 .248469 .1294 .011217
	MgM1 .250406 .654596 .231746 .7402 .007746 .006860 .007583 .000090 .002480 .000311
	Fe2+M1 .250406 .654596 .231746 .2314 .007746 .006860 .007583 .000090 .002480 .000311
	Fe3+M1 .250406 .654596 .231746 .0150 .007746 .006860 .007583 .000090 .002480 .000311
	TiM1 .250406 .654596 .231746 .0100 .007746 .006860 .007583 .000090 .002480 .000311
	MnM1 .250406 .654596 .231746 .0034 .007746 .006860 .007583 .000090 .002480 .000311
	SiA .042802 .340553 .276509 .005734 .006484 .009946 -.000551 .003330 -.000624
	SiB .549416 .837410 .238584 .9840 .006182 .006322 .007584 -.001129 .002679 -.000970
	AlB .549416 .837410 .238584 .0160 .006182 .006322 .007584 -.001129 .002679 -.000970
	O1A .867648 .338300 .168847 .006029 .009377 .009442 .000334 .002463 .000063
	O2A .121596 .499616 .332059 .012632 .008385 .013071 -.003162 .006160 -.001322
	O3A .104169 .261434 .576720 .008638 .023313 .020832 .000541 .004206 .014241
	O1B .373639 .836709 .134962 .006738 .009749 .009928 .000549 .003030 -.000112
	O2B .628751 .987649 .372776 .014377 .011532 .021460 -.006043 .010293 -.007732
	O3B .604701 .709058 .481019 .007732 .019716 .013241 .000584 .003665 .007698
	Download AMC data (View Text File) Download CIF data (View Text File) Download diffraction data (View Text File) View JMOL 3-D Structure
	Pigeonite
	Domeneghetti M C, Zema M, Tazzoli V
	American Mineralogist 90 (2005) 1816-1823
	Kinetics of Fe2+-Mg order-disorder in P2_1/c pigeonite
	Locality: Parana, Brazil
	Sample: N.35, annealed at T = 800 C for t = 1.5 min
	_database_code_amcsd 0003972
	9.7069 8.9427 5.2470 90 108.458 90 P2_1/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)
	MgM2A .255357 .016119 .227250 .1816 .009651 .009621 .005785 .000100 .000487 .002122
	FeM2A .255357 .016119 .227250 .5984 .009651 .009621 .005785 .000100 .000487 .002122
	CaM2A .255357 .016119 .227250 .0212 .009651 .009621 .005785 .000100 .000487 .002122
	MnM2A .255357 .016119 .227250 .0254 .009651 .009621 .005785 .000100 .000487 .002122
	NaM2A .255357 .016119 .227250 .0030 .009651 .009621 .005785 .000100 .000487 .002122
	CaM2B .253789 .045020 .247902 .1703 .013910
	MgM1 .250411 .654514 .231656 .7374 .008006 .006593 .007304 .000143 .002573 .000412
	Fe2+M1 .250411 .654514 .231656 .2344 .008006 .006593 .007304 .000143 .002573 .000412
	Fe3+M1 .250411 .654514 .231656 .0146 .008006 .006593 .007304 .000143 .002573 .000412
	TiM1 .250411 .654514 .231656 .0101 .008006 .006593 .007304 .000143 .002573 .000412
	MnM1 .250411 .654514 .231656 .0034 .008006 .006593 .007304 .000143 .002573 .000412
	SiA .042720 .340577 .276584 .005822 .006021 .009676 -.000530 .003251 -.000553
	SiB .549353 .837462 .238594 .9840 .006230 .006036 .007511 -.001044 .002723 -.000962
	AlB .549353 .837462 .238594 .0160 .006230 .006036 .007511 -.001044 .002723 -.000962
	O1A .867621 .338277 .168936 .006500 .009321 .009317 .000444 .002711 -.000098
	O2A .121657 .499355 .331851 .012517 .008507 .012971 -.003232 .006001 -.001615
	O3A .104283 .261634 .577003 .009026 .021681 .020183 .000826 .004325 .013801
	O1B .373618 .836831 .134932 .007035 .010037 .009367 .000562 .003075 -.000015
	O2B .628960 .987386 .372728 .014403 .012008 .020921 -.005888 .010055 -.007763
	O3B .604900 .709593 .481671 .008141 .019371 .012865 .000731 .003453 .007678
	Download AMC data (View Text File) Download CIF data (View Text File) Download diffraction data (View Text File) View JMOL 3-D Structure
	Pigeonite
	Domeneghetti M C, Zema M, Tazzoli V
	American Mineralogist 90 (2005) 1816-1823
	Kinetics of Fe2+-Mg order-disorder in P2_1/c pigeonite
	Locality: Parana, Brazil
	Sample: N.35, annealed at T = 800 C for t = 3.5 min
	_database_code_amcsd 0003973
	9.7088 8.9429 5.2473 90 108.471 90 P2_1/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)
	MgM2A .255280 .017044 .227912 .1833 .009987 .011863 .006816 .000528 .000698 .001816
	FeM2A .255280 .017044 .227912 .5972 .009987 .011863 .006816 .000528 .000698 .001816
	CaM2A .255280 .017044 .227912 .0863 .009987 .011863 .006816 .000528 .000698 .001816
	MnM2A .255280 .017044 .227912 .0255 .009987 .011863 .006816 .000528 .000698 .001816
	NaM2A .255280 .017044 .227912 .0029 .009987 .011863 .006816 .000528 .000698 .001816
	CaM2B .254272 .050619 .252196 .1047 .011567
	MgM1 .250410 .654589 .231630 .7330 .007829 .007050 .007552 .000137 .002525 .000420
	Fe2+M1 .250410 .654589 .231630 .2385 .007829 .007050 .007552 .000137 .002525 .000420
	Fe3+M1 .250410 .654589 .231630 .0150 .007829 .007050 .007552 .000137 .002525 .000420
	TiM1 .250410 .654589 .231630 .0100 .007829 .007050 .007552 .000137 .002525 .000420
	MnM1 .250410 .654589 .231630 .0035 .007829 .007050 .007552 .000137 .002525 .000420
	SiA .042771 .340530 .276582 .005983 .006446 .009869 -.000556 .003440 -.000599
	SiB .549408 .837444 .238616 .9840 .006267 .006385 .007583 -.001024 .002807 -.000935
	AlB .549408 .837444 .238616 .0160 .006267 .006385 .007583 -.001024 .002807 -.000935
	O1A .867629 .338328 .169180 .006583 .009559 .009629 .000355 .002822 -.000282
	O2A .121642 .499443 .331902 .012494 .008765 .013243 -.003542 .006115 -.001064
	O3A .104192 .261785 .577541 .008298 .022988 .021030 .000732 .004276 .014241
	O1B .373700 .836787 .135255 .006841 .009781 .010019 .000436 .003251 -.000149
	O2B .628891 .987560 .372624 .014588 .012100 .020939 -.006153 .010110 -.007526
	O3B .604855 .709016 .480985 .007579 .020621 .012796 .000658 .003367 .008005
	Download AMC data (View Text File) Download CIF data (View Text File) Download diffraction data (View Text File) View JMOL 3-D Structure
	Pigeonite
	Domeneghetti M C, Zema M, Tazzoli V
	American Mineralogist 90 (2005) 1816-1823
	Kinetics of Fe2+-Mg order-disorder in P2_1/c pigeonite
	Locality: Parana, Brazil
	Sample: N.35, annealed at T = 800 C for t = 6 min
	_database_code_amcsd 0003974
	9.7094 8.9457 5.2478 90 108.468 90 P2_1/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)
	MgM2A .255312 .016641 .227667 .1854 .009904 .011010 .006618 .000329 .000592 .001985
	FeM2A .255312 .016641 .227667 .5952 .009904 .011010 .006618 .000329 .000592 .001985
	CaM2A .255312 .016641 .227667 .0630 .009904 .011010 .006618 .000329 .000592 .001985
	MnM2A .255312 .016641 .227667 .0256 .009904 .011010 .006618 .000329 .000592 .001985
	NaM2A .255312 .016641 .227667 .0029 .009904 .011010 .006618 .000329 .000592 .001985
	CaM2B .253923 .048016 .249295 .1279 .011915
	MgM1 .250425 .654603 .231579 .7296 .007825 .006789 .007520 .000168 .002565 .000405
	Fe2+M1 .250425 .654603 .231579 .2418 .007825 .006789 .007520 .000168 .002565 .000405
	Fe3+M1 .250425 .654603 .231579 .0150 .007825 .006789 .007520 .000168 .002565 .000405
	TiM1 .250425 .654603 .231579 .0100 .007825 .006789 .007520 .000168 .002565 .000405
	MnM1 .250425 .654603 .231579 .0036 .007825 .006789 .007520 .000168 .002565 .000405
	SiA .042758 .340573 .276767 .005906 .006228 .010062 -.000616 .003522 -.000601
	SiB .549370 .837427 .238628 .9840 .006201 .006264 .007536 -.000958 .002797 -.000938
	AlB .549370 .837427 .238628 .0160 .006201 .006264 .007536 -.000958 .002797 -.000938
	O1A .867617 .338425 .169183 .006569 .009391 .009453 .000264 .002723 -.000229
	O2A .121639 .499361 .331979 .012925 .008422 .013534 -.003299 .006200 -.001284
	O3A .104130 .261683 .577197 .008475 .022989 .020463 .000556 .004295 .014033
	O1B .373589 .836780 .134829 .006558 .010320 .009512 .000345 .002769 -.000050
	O2B .628991 .987392 .372964 .014473 .011796 .021076 -.006279 .009897 -.007631
	O3B .604643 .709219 .480969 .007712 .020131 .012885 .000563 .003560 .007748
	Download AMC data (View Text File) Download CIF data (View Text File) Download diffraction data (View Text File) View JMOL 3-D Structure
	Pigeonite
	Domeneghetti M C, Zema M, Tazzoli V
	American Mineralogist 90 (2005) 1816-1823
	Kinetics of Fe2+-Mg order-disorder in P2_1/c pigeonite
	Locality: Parana, Brazil
	Sample: N.35, annealed at T = 800 C for t = 10 min
	_database_code_amcsd 0003975
	9.7113 8.9455 5.2504 90 108.478 90 P2_1/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)
	MgM2A .255273 .016803 .227659 .1940 .009749 .011409 .006594 .000368 .000639 .001878
	FeM2A .255273 .016803 .227659 .5868 .009749 .011409 .006594 .000368 .000639 .001878
	CaM2A .255273 .016803 .227659 .0691 .009749 .011409 .006594 .000368 .000639 .001878
	MnM2A .255273 .016803 .227659 .0252 .009749 .011409 .006594 .000368 .000639 .001878
	NaM2A .255273 .016803 .227659 .0030 .009749 .011409 .006594 .000368 .000639 .001878
	CaM2B .254427 .049023 .251648 .1218 .013163
	MgM1 .250421 .654547 .231553 .7236 .007633 .007059 .007765 .000153 .002499 .000409
	Fe2+M1 .250421 .654547 .231553 .2478 .007633 .007059 .007765 .000153 .002499 .000409
	Fe3+M1 .250421 .654547 .231553 .0149 .007633 .007059 .007765 .000153 .002499 .000409
	TiM1 .250421 .654547 .231553 .0100 .007633 .007059 .007765 .000153 .002499 .000409
	MnM1 .250421 .654547 .231553 .0037 .007633 .007059 .007765 .000153 .002499 .000409
	SiA .042728 .340529 .276842 .005722 .006601 .010163 -.000514 .003451 -.000669
	SiB .549408 .837441 .238590 .9840 .006185 .006540 .007807 -.001055 .002770 -.000937
	AlB .549408 .837441 .238590 .0160 .006185 .006540 .007807 -.001055 .002770 -.000937
	O1A .867691 .338397 .168973 .006260 .010069 .009779 .000096 .002806 -.000037
	O2A .121696 .499345 .331982 .012183 .008837 .013414 -.003333 .005964 -.001160
	O3A .104148 .261970 .577441 .008445 .021896 .020595 .000713 .004436 .013716
	O1B .373681 .836801 .134681 .006936 .010533 .009855 .000665 .003311 .000131
	O2B .629029 .987404 .373158 .014233 .012389 .021237 -.006056 .010025 -.007529
	O3B .604749 .709205 .481128 .007195 .020652 .013052 .000171 .003281 .007756
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	Pigeonite
	Domeneghetti M C, Zema M, Tazzoli V
	American Mineralogist 90 (2005) 1816-1823
	Kinetics of Fe2+-Mg order-disorder in P2_1/c pigeonite
	Locality: Parana, Brazil
	Sample: N.35, annealed at T = 800 C for t = 18 min
	_database_code_amcsd 0003976
	9.7134 8.9482 5.2485 90 108.463 90 P2_1/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)
	MgM2A .255318 .016718 .227655 .1967 .010215 .011390 .007019 .000503 .000847 .001955
	FeM2A .255318 .016718 .227655 .5843 .010215 .011390 .007019 .000503 .000847 .001955
	CaM2A .255318 .016718 .227655 .0687 .010215 .011390 .007019 .000503 .000847 .001955
	MnM2A .255318 .016718 .227655 .0253 .010215 .011390 .007019 .000503 .000847 .001955
	NaM2A .255318 .016718 .227655 .0029 .010215 .011390 .007019 .000503 .000847 .001955
	CaM2B .254205 .048504 .249535 .1221 .012509
	MgM1 .250432 .654512 .231510 .7194 .008103 .007041 .007952 .000132 .002797 .000337
	Fe2+M1 .250432 .654512 .231510 .2518 .008103 .007041 .007952 .000132 .002797 .000337
	Fe3+M1 .250432 .654512 .231510 .0149 .008103 .007041 .007952 .000132 .002797 .000337
	TiM1 .250432 .654512 .231510 .0100 .008103 .007041 .007952 .000132 .002797 .000337
	MnM1 .250432 .654512 .231510 .0038 .008103 .007041 .007952 .000132 .002797 .000337
	SiA .042812 .340504 .276914 .006148 .006390 .010133 -.000593 .003617 -.000705
	SiB .549439 .837435 .238634 .9840 .006511 .006434 .007668 -.001058 .002949 -.000937
	AlB .549439 .837435 .238634 .0160 .006511 .006434 .007668 -.001058 .002949 -.000937
	O1A .867736 .338408 .169294 .006634 .009789 .009514 .000122 .002695 -.000193
	O2A .121657 .499294 .331931 .012565 .008626 .013337 -.003507 .005779 -.001453
	O3A .104055 .262089 .577934 .008809 .022918 .021238 .000864 .004840 .013806
	O1B .373798 .836847 .135065 .007306 .010080 .009768 .000424 .003204 .000065
	O2B .628907 .987307 .373193 .015064 .012254 .021388 -.006425 .010378 -.007748
	O3B .604801 .708909 .480541 .008113 .021057 .012654 .000679 .003626 .007938
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	Pigeonite
	Domeneghetti M C, Zema M, Tazzoli V
	American Mineralogist 90 (2005) 1816-1823
	Kinetics of Fe2+-Mg order-disorder in P2_1/c pigeonite
	Locality: Parana, Brazil
	Sample: N.13, annealed at T = 800 C for t = 60 min
	_database_code_amcsd 0003977
	9.7075 8.9444 5.2461 90 108.485 90 P2_1/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)
	MgM2A .255404 .016822 .227525 .1994 .010191 .011673 .007229 .000561 .000695 .001940
	FeM2A .255404 .016822 .227525 .5817 .010191 .011673 .007229 .000561 .000695 .001940
	CaM2A .255404 .016822 .227525 .0870 .010191 .011673 .007229 .000561 .000695 .001940
	MnM2A .255404 .016822 .227525 .0249 .010191 .011673 .007229 .000561 .000695 .001940
	NaM2A .255404 .016822 .227525 .0030 .010191 .011673 .007229 .000561 .000695 .001940
	CaM2B .254217 .049436 .249829 .1039 .010248
	MgM1 .250461 .654532 .231116 .7206 .007711 .007171 .007672 .000138 .002449 .000416
	Fe2+M1 .250461 .654532 .231116 .2508 .007711 .007171 .007672 .000138 .002449 .000416
	Fe3+M1 .250461 .654532 .231116 .0148 .007711 .007171 .007672 .000138 .002449 .000416
	TiM1 .250461 .654532 .231116 .0101 .007711 .007171 .007672 .000138 .002449 .000416
	MnM1 .250461 .654532 .231116 .0037 .007711 .007171 .007672 .000138 .002449 .000416
	SiA .042818 .340477 .277474 .006000 .006455 .009961 -.000582 .003340 -.000670
	SiB .549609 .837378 .238426 .9840 .006197 .006376 .007886 -.001021 .002750 -.000978
	AlB .549609 .837378 .238426 .0160 .006197 .006376 .007886 -.001021 .002750 -.000978
	O1A .867503 .338360 .169860 .006708 .009564 .009657 .000132 .002669 -.000012
	O2A .121842 .499339 .331473 .012862 .008471 .012819 -.003394 .006258 -.001528
	O3A .103949 .262512 .579004 .008784 .022109 .019553 .000791 .003945 .012611
	O1B .373643 .836806 .134674 .006869 .010265 .010029 .000351 .003221 -.000087
	O2B .629215 .987161 .373353 .014737 .011807 .021016 -.006304 .010286 -.007607
	O3B .604789 .708736 .480196 .008019 .019792 .013110 .000232 .002839 .007491
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	Pigeonite
	Domeneghetti M C, Zema M, Tazzoli V
	American Mineralogist 90 (2005) 1816-1823
	Kinetics of Fe2+-Mg order-disorder in P2_1/c pigeonite
	Locality: Parana, Brazil
	Sample: N.13, untreated
	_database_code_amcsd 0003978
	9.7060 8.9400 5.2460 90 108.504 90 P2_1/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)
	MgM2A .255365 .016605 .227587 .1420 .009927 .010615 .006656 .000291 .000759 .001979
	FeM2A .255365 .016605 .227587 .6379 .009927 .010615 .006656 .000291 .000759 .001979
	CaM2A .255365 .016605 .227587 .0542 .009927 .010615 .006656 .000291 .000759 .001979
	MnM2A .255365 .016605 .227587 .0260 .009927 .010615 .006656 .000291 .000759 .001979
	NaM2A .255365 .016605 .227587 .0030 .009927 .010615 .006656 .000291 .000759 .001979
	CaM2B .253447 .046314 .249257 .1369 .013235
	MgM1 .250414 .654659 .231720 .7772 .008103 .006947 .007671 .000188 .002591 .000414
	Fe2+M1 .250414 .654659 .231720 .1952 .008103 .006947 .007671 .000188 .002591 .000414
	Fe3+M1 .250414 .654659 .231720 .0148 .008103 .006947 .007671 .000188 .002591 .000414
	TiM1 .250414 .654659 .231720 .0101 .008103 .006947 .007671 .000188 .002591 .000414
	MnM1 .250414 .654659 .231720 .0027 .008103 .006947 .007671 .000188 .002591 .000414
	SiA .042736 .340543 .276460 .006109 .006416 .009758 -.000504 .003425 -.000622
	SiB .549431 .837380 .238556 .9840 .006400 .006352 .007687 -.001007 .002819 -.000864
	AlB .549431 .837380 .238556 .0160 .006400 .006352 .007687 -.001007 .002819 -.000864
	O1A .867507 .338111 .168478 .006619 .009221 .009472 .000054 .002614 -.000108
	O2A .121595 .499631 .331923 .012645 .008615 .013097 -.003420 .006371 -.001585
	O3A .104176 .261212 .577016 .008638 .021678 .020693 .000553 .004276 .013372
	O1B .373604 .836508 .134486 .007077 .009518 .009848 .000319 .002960 -.000066
	O2B .628803 .987734 .372269 .014541 .011853 .020018 -.005924 .010184 -.007125
	O3B .604947 .709248 .481184 .007931 .019193 .013421 .000503 .003081 .007875
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	Pigeonite
	Domeneghetti M C, Zema M, Tazzoli V
	American Mineralogist 90 (2005) 1816-1823
	Kinetics of Fe2+-Mg order-disorder in P2_1/c pigeonite
	Locality: Parana, Brazil
	Sample: N.13, annealed at T = 650 C for t = 80 min
	_database_code_amcsd 0003979
	9.7096 8.9413 5.2473 90 108.515 90 P2_1/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)
	MgM2A .255193 .016975 .228494 .1463 .009691 .010873 .007715 .000238 .000459 .001766
	FeM2A .255193 .016975 .228494 .6341 .009691 .010873 .007715 .000238 .000459 .001766
	CaM2A .255193 .016975 .228494 .0678 .009691 .010873 .007715 .000238 .000459 .001766
	MnM2A .255193 .016975 .228494 .0262 .009691 .010873 .007715 .000238 .000459 .001766
	NaM2A .255193 .016975 .228494 .0029 .009691 .010873 .007715 .000238 .000459 .001766
	CaM2B .253245 .048697 .251796 .1227 .014538
	MgM1 .250465 .654681 .232393 .7688 .007855 .006868 .008766 .000158 .002628 .000406
	Fe2+M1 .250465 .654681 .232393 .2033 .007855 .006868 .008766 .000158 .002628 .000406
	Fe3+M1 .250465 .654681 .232393 .0150 .007855 .006868 .008766 .000158 .002628 .000406
	TiM1 .250465 .654681 .232393 .0100 .007855 .006868 .008766 .000158 .002628 .000406
	MnM1 .250465 .654681 .232393 .0029 .007855 .006868 .008766 .000158 .002628 .000406
	SiA .042761 .340479 .275771 .006089 .005952 .010868 -.000540 .003430 -.000516
	SiB .549368 .837519 .239149 .9840 .006394 .006074 .008631 -.000990 .002783 -.000936
	AlB .549368 .837519 .239149 .0160 .006394 .006074 .008631 -.000990 .002783 -.000936
	O1A .867619 .338101 .167933 .006764 .008768 .010073 .000290 .002410 -.000013
	O2A .121747 .499321 .332704 .012277 .007897 .014848 -.002828 .006316 -.001874
	O3A .104237 .261289 .576788 .009362 .023568 .021167 .000692 .004426 .014420
	O1B .373586 .836583 .135285 .006691 .009531 .010922 .000396 .003193 .000256
	O2B .628873 .987860 .372183 .014925 .011537 .021583 -.005813 .010988 -.007733
	O3B .604905 .709339 .480990 .008298 .020959 .014406 .000981 .003967 .008500
	Download AMC data (View Text File) Download CIF data (View Text File) Download diffraction data (View Text File) View JMOL 3-D Structure
	Pigeonite
	Domeneghetti M C, Zema M, Tazzoli V
	American Mineralogist 90 (2005) 1816-1823
	Kinetics of Fe2+-Mg order-disorder in P2_1/c pigeonite
	Locality: Parana, Brazil
	Sample: N.13, annealed at T = 650 C for t = 120 min
	_database_code_amcsd 0003980
	9.7084 8.9414 5.2476 90 108.505 90 P2_1/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)
	MgM2A .255253 .016692 .228060 .1484 .009742 .010386 .007324 .000120 .000639 .001842
	FeM2A .255253 .016692 .228060 .6316 .009742 .010386 .007324 .000120 .000639 .001842
	CaM2A .255253 .016692 .228060 .0475 .009742 .010386 .007324 .000120 .000639 .001842
	MnM2A .255253 .016692 .228060 .0261 .009742 .010386 .007324 .000120 .000639 .001842
	NaM2A .255253 .016692 .228060 .0029 .009742 .010386 .007324 .000120 .000639 .001842
	CaM2B .253402 .046406 .250863 .1434 .015519
	MgM1 .250474 .654678 .232178 .7679 .008028 .006644 .008651 .000138 .002775 .000406
	Fe2+M1 .250474 .654678 .232178 .2043 .008028 .006644 .008651 .000138 .002775 .000406
	Fe3+M1 .250474 .654678 .232178 .0149 .008028 .006644 .008651 .000138 .002775 .000406
	TiM1 .250474 .654678 .232178 .0100 .008028 .006644 .008651 .000138 .002775 .000406
	MnM1 .250474 .654678 .232178 .0029 .008028 .006644 .008651 .000138 .002775 .000406
	SiA .042739 .340483 .275944 .006271 .005976 .010506 -.000467 .003419 -.000606
	SiB .549405 .837506 .239038 .9840 .006532 .005922 .008511 -.001018 .002879 -.000960
	AlB .549405 .837506 .239038 .0160 .006532 .005922 .008511 -.001018 .002879 -.000960
	O1A .867623 .338072 .168394 .006945 .008870 .010343 .000552 .002561 .000061
	O2A .121796 .499456 .332257 .012463 .007706 .015098 -.003095 .006431 -.001860
	O3A .104273 .261443 .577367 .009529 .023048 .021750 .000771 .004716 .014694
	O1B .373641 .836556 .135162 .006955 .009545 .010658 .000662 .003365 .000231
	O2B .628838 .987875 .372137 .014697 .011472 .021551 -.005798 .010660 -.007682
	O3B .604938 .709177 .481186 .008496 .020463 .014511 .000443 .004128 .007844
	Download AMC data (View Text File) Download CIF data (View Text File) Download diffraction data (View Text File) View JMOL 3-D Structure
	Pigeonite
	Domeneghetti M C, Zema M, Tazzoli V
	American Mineralogist 90 (2005) 1816-1823
	Kinetics of Fe2+-Mg order-disorder in P2_1/c pigeonite
	Locality: Parana, Brazil
	Sample: N.13, annealed at T = 650 C for t = 240 min
	_database_code_amcsd 0003981
	9.7086 8.9421 5.2473 90 108.503 90 P2_1/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)
	MgM2A .255305 .016890 .227899 .1537 .009718 .011363 .006924 .000380 .000717 .001736
	FeM2A .255305 .016890 .227899 .6267 .009718 .011363 .006924 .000380 .000717 .001736
	CaM2A .255305 .016890 .227899 .0774 .009718 .011363 .006924 .000380 .000717 .001736
	MnM2A .255305 .016890 .227899 .0258 .009718 .011363 .006924 .000380 .000717 .001736
	NaM2A .255305 .016890 .227899 .0030 .009718 .011363 .006924 .000380 .000717 .001736
	CaM2B .254254 .050202 .250248 .1133 .011704
	MgM1 .250461 .654632 .231609 .7647 .007675 .007194 .007838 .000095 .002625 .000328
	Fe2+M1 .250461 .654632 .231609 .2074 .007675 .007194 .007838 .000095 .002625 .000328
	Fe3+M1 .250461 .654632 .231609 .0148 .007675 .007194 .007838 .000095 .002625 .000328
	TiM1 .250461 .654632 .231609 .0101 .007675 .007194 .007838 .000095 .002625 .000328
	MnM1 .250461 .654632 .231609 .0029 .007675 .007194 .007838 .000095 .002625 .000328
	SiA .042718 .340542 .276645 .005841 .006635 .009774 -.000508 .003413 -.000646
	SiB .549430 .837459 .238439 .9840 .006168 .006558 .007756 -.000985 .002808 -.000876
	AlB .549430 .837459 .238439 .0160 .006168 .006558 .007756 -.000985 .002808 -.000876
	O1A .867550 .338125 .168674 .006517 .009713 .009685 .000315 .002815 -.000242
	O2A .121644 .499373 .331955 .012152 .008849 .013529 -.003174 .006261 -.001413
	O3A .104077 .261626 .577597 .008705 .022937 .020056 .000704 .004239 .013726
	O1B .373622 .836601 .134632 .006664 .010314 .009731 .000462 .003133 -.000133
	O2B .628993 .987466 .372854 .013985 .011766 .021253 -.005932 .009845 -.007153
	O3B .604874 .709021 .480717 .007487 .020526 .013116 .000661 .003153 .007827
	Download AMC data (View Text File) Download CIF data (View Text File) Download diffraction data (View Text File) View JMOL 3-D Structure
	Pigeonite
	Domeneghetti M C, Zema M, Tazzoli V
	American Mineralogist 90 (2005) 1816-1823
	Kinetics of Fe2+-Mg order-disorder in P2_1/c pigeonite
	Locality: Parana, Brazil
	Sample: N.13, annealed at T = 650 C for t = 360 min
	_database_code_amcsd 0003982
	9.7074 8.9415 5.2468 90 108.485 90 P2_1/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)
	MgM2A .255270 .016773 .227820 .1570 .009797 .011102 .006885 .000386 .000679 .001637
	FeM2A .255270 .016773 .227820 .6232 .009797 .011102 .006885 .000386 .000679 .001637
	CaM2A .255270 .016773 .227820 .0666 .009797 .011102 .006885 .000386 .000679 .001637
	MnM2A .255270 .016773 .227820 .0258 .009797 .011102 .006885 .000386 .000679 .001637
	NaM2A .255270 .016773 .227820 .0030 .009797 .011102 .006885 .000386 .000679 .001637
	CaM2B .254799 .049106 .249403 .1244 .013358
	MgM1 .250463 .654616 .231631 .7611 .007924 .007282 .007881 .000176 .002620 .000379
	Fe2+M1 .250463 .654616 .231631 .2110 .007924 .007282 .007881 .000176 .002620 .000379
	Fe3+M1 .250463 .654616 .231631 .0148 .007924 .007282 .007881 .000176 .002620 .000379
	TiM1 .250463 .654616 .231631 .0101 .007924 .007282 .007881 .000176 .002620 .000379
	MnM1 .250463 .654616 .231631 .0030 .007924 .007282 .007881 .000176 .002620 .000379
	SiA .042706 .340582 .276597 .005926 .006632 .009990 -.000471 .003338 -.000611
	SiB .549432 .837431 .238503 .9840 .006322 .006627 .007951 -.000971 .002810 -.000869
	AlB .549432 .837431 .238503 .0160 .006322 .006627 .007951 -.000971 .002810 -.000869
	O1A .867574 .338142 .168858 .006678 .009500 .009793 .000234 .002697 -.000181
	O2A .121712 .499262 .332009 .012948 .008632 .013529 -.003046 .006316 -.001521
	O3A .104119 .261495 .577342 .008467 .022841 .021137 .000755 .004297 .013864
	O1B .373585 .836679 .134626 .007116 .009783 .010135 .000401 .003060 -.000094
	O2B .628958 .987497 .372795 .014674 .011892 .020790 -.005774 .010092 -.007110
	O3B .604788 .709179 .480857 .007988 .020068 .013646 .001061 .003756 .007464
	Download AMC data (View Text File) Download CIF data (View Text File) Download diffraction data (View Text File) View JMOL 3-D Structure
	Pigeonite
	Domeneghetti M C, Zema M, Tazzoli V
	American Mineralogist 90 (2005) 1816-1823
	Kinetics of Fe2+-Mg order-disorder in P2_1/c pigeonite
	Locality: Parana, Brazil
	Sample: N.13, annealed at T = 650 C for t = 840 min
	_database_code_amcsd 0003983
	9.7083 8.9419 5.2481 90 108.496 90 P2_1/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)
	MgM2A .255350 .016998 .227835 .1638 .010076 .011664 .006989 .000526 .000531 .001827
	FeM2A .255350 .016998 .227835 .6168 .010076 .011664 .006989 .000526 .000531 .001827
	CaM2A .255350 .016998 .227835 .0818 .010076 .011664 .006989 .000526 .000531 .001827
	MnM2A .255350 .016998 .227835 .0256 .010076 .011664 .006989 .000526 .000531 .001827
	NaM2A .255350 .016998 .227835 .0030 .010076 .011664 .006989 .000526 .000531 .001827
	CaM2B .254006 .049964 .250523 .1090 .012862
	MgM1 .250458 .654636 .231614 .7555 .008114 .007295 .007803 .000129 .002486 .000376
	Fe2+M1 .250458 .654636 .231614 .2165 .008114 .007295 .007803 .000129 .002486 .000376
	Fe3+M1 .250458 .654636 .231614 .0147 .008114 .007295 .007803 .000129 .002486 .000376
	TiM1 .250458 .654636 .231614 .0101 .008114 .007295 .007803 .000129 .002486 .000376
	MnM1 .250458 .654636 .231614 .0031 .008114 .007295 .007803 .000129 .002486 .000376
	SiA .042773 .340485 .276644 .006343 .006583 .010066 -.000480 .003513 -.000497
	SiB .549476 .837426 .238619 .9840 .006577 .006701 .007699 -.000973 .002872 -.000866
	AlB .549476 .837426 .238619 .0160 .006577 .006701 .007699 -.000973 .002872 -.000866
	O1A .867700 .338268 .168992 .007240 .009438 .009464 .000348 .002843 .000026
	O2A .121729 .499420 .332068 .012667 .008788 .013187 -.003050 .005932 -.001450
	O3A .104064 .261685 .577778 .008956 .022733 .020495 .000523 .004326 .013274
	O1B .373752 .836774 .134780 .007120 .009922 .010009 .000104 .003076 .000034
	O2B .629048 .987627 .372865 .014394 .012164 .020520 -.005910 .009837 -.007271
	O3B .604800 .709020 .480661 .008604 .020696 .012748 .000691 .003710 .007679
	Download AMC data (View Text File) Download CIF data (View Text File) Download diffraction data (View Text File) View JMOL 3-D Structure
	Pigeonite
	Domeneghetti M C, Zema M, Tazzoli V
	American Mineralogist 90 (2005) 1816-1823
	Kinetics of Fe2+-Mg order-disorder in P2_1/c pigeonite
	Locality: Parana, Brazil
	Sample: N.13, annealed at T = 650 C for t = 1680 min
	_database_code_amcsd 0003984
	9.7050 8.9419 5.2454 90 108.485 90 P2_1/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)
	MgM2A .255294 .016983 .227843 .1633 .009888 .011808 .007204 .000392 .000669 .001650
	FeM2A .255294 .016983 .227843 .6173 .009888 .011808 .007204 .000392 .000669 .001650
	CaM2A .255294 .016983 .227843 .0798 .009888 .011808 .007204 .000392 .000669 .001650
	MnM2A .255294 .016983 .227843 .0258 .009888 .011808 .007204 .000392 .000669 .001650
	NaM2A .255294 .016983 .227843 .0029 .009888 .011808 .007204 .000392 .000669 .001650
	CaM2B .254803 .049987 .251073 .1109 .012528
	MgM1 .250486 .654615 .231632 .7537 .007833 .007442 .007987 .000070 .002677 .000376
	Fe2+M1 .250486 .654615 .231632 .2182 .007833 .007442 .007987 .000070 .002677 .000376
	Fe3+M1 .250486 .654615 .231632 .0149 .007833 .007442 .007987 .000070 .002677 .000376
	TiM1 .250486 .654615 .231632 .0100 .007833 .007442 .007987 .000070 .002677 .000376
	MnM1 .250486 .654615 .231632 .0031 .007833 .007442 .007987 .000070 .002677 .000376
	SiA .042737 .340507 .276730 .006024 .006895 .010060 -.000566 .003481 -.000597
	SiB .549473 .837436 .238531 .9840 .006275 .006962 .007882 -.001109 .002928 -.000931
	AlB .549473 .837436 .238531 .0160 .006275 .006962 .007882 -.001109 .002928 -.000931
	O1A .867461 .338201 .168841 .006385 .009842 .009864 .000404 .002548 -.000102
	O2A .121810 .499265 .332051 .012511 .009078 .013444 -.003188 .006268 -.001488
	O3A .104200 .261853 .578004 .008954 .023127 .020415 .000895 .004816 .013771
	O1B .373691 .836795 .134666 .007003 .010440 .010018 .000527 .003254 -.000206
	O2B .629186 .987420 .372973 .014439 .012151 .021478 -.006047 .010388 -.007216
	O3B .604876 .709111 .480893 .008436 .020555 .013420 .000648 .003969 .007856
	Download AMC data (View Text File) Download CIF data (View Text File) Download diffraction data (View Text File) View JMOL 3-D Structure
	Pigeonite
	Domeneghetti M C, Zema M, Tazzoli V
	American Mineralogist 90 (2005) 1816-1823
	Kinetics of Fe2+-Mg order-disorder in P2_1/c pigeonite
	Locality: Parana, Brazil
	Sample: N.13, annealed at T = 650 C for t = 3120 min
	_database_code_amcsd 0003985
	9.7096 8.9413 5.2470 90 108.499 90 P2_1/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)
	MgM2A .255332 .016890 .227805 .1659 .010164 .011509 .007187 .000461 .000689 .001758
	FeM2A .255332 .016890 .227805 .6145 .010164 .011509 .007187 .000461 .000689 .001758
	CaM2A .255332 .016890 .227805 .0798 .010164 .011509 .007187 .000461 .000689 .001758
	MnM2A .255332 .016890 .227805 .0256 .010164 .011509 .007187 .000461 .000689 .001758
	NaM2A .255332 .016890 .227805 .0030 .010164 .011509 .007187 .000461 .000689 .001758
	CaM2B .254466 .049217 .249712 .1111 .012476
	MgM1 .250454 .654611 .231556 .7534 .008184 .007012 .007883 .000113 .002620 .000370
	Fe2+M1 .250454 .654611 .231556 .2186 .008184 .007012 .007883 .000113 .002620 .000370
	Fe3+M1 .250454 .654611 .231556 .0148 .008184 .007012 .007883 .000113 .002620 .000370
	TiM1 .250454 .654611 .231556 .0101 .008184 .007012 .007883 .000113 .002620 .000370
	MnM1 .250454 .654611 .231556 .0031 .008184 .007012 .007883 .000113 .002620 .000370
	SiA .042715 .340487 .276703 .006316 .006487 .010009 -.000608 .003648 -.000663
	SiB .549474 .837394 .238494 .9840 .006553 .006335 .007861 -.001068 .002813 -.000849
	AlB .549474 .837394 .238494 .0160 .006553 .006335 .007861 -.001068 .002813 -.000849
	O1A .867631 .338223 .168908 .007266 .009184 .009761 .000247 .003093 -.000141
	O2A .121763 .499324 .332289 .012764 .008255 .013775 -.003476 .006189 -.001537
	O3A .104158 .261651 .577691 .009004 .023037 .020501 .000727 .004152 .014218
	O1B .373622 .836789 .134527 .007039 .010057 .009897 .000543 .003130 -.000039
	O2B .628987 .987459 .373039 .014092 .011448 .021322 -.005840 .009883 -.007214
	O3B .604950 .708981 .480852 .008381 .019804 .013387 .000673 .003609 .007481
	Download AMC data (View Text File) Download CIF data (View Text File) Download diffraction data (View Text File) View JMOL 3-D Structure
	Pigeonite
	Domeneghetti M C, Zema M, Tazzoli V
	American Mineralogist 90 (2005) 1816-1823
	Kinetics of Fe2+-Mg order-disorder in P2_1/c pigeonite
	Locality: Parana, Brazil
	Sample: N.13, annealed at T = 650 C for t = 7440 min
	_database_code_amcsd 0003986
	9.7079 8.9442 5.2463 90 108.485 90 P2_1/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)
	MgM2A .255282 .016979 .227891 .1634 .010235 .011727 .007250 .000479 .000740 .001642
	FeM2A .255282 .016979 .227891 .6171 .010235 .011727 .007250 .000479 .000740 .001642
	CaM2A .255282 .016979 .227891 .0821 .010235 .011727 .007250 .000479 .000740 .001642
	MnM2A .255282 .016979 .227891 .0257 .010235 .011727 .007250 .000479 .000740 .001642
	NaM2A .255282 .016979 .227891 .0030 .010235 .011727 .007250 .000479 .000740 .001642
	CaM2B .254589 .049760 .250257 .1087 .011886
	MgM1 .250489 .654620 .231584 .7550 .007807 .007142 .007782 .000092 .002566 .000387
	Fe2+M1 .250489 .654620 .231584 .2170 .007807 .007142 .007782 .000092 .002566 .000387
	Fe3+M1 .250489 .654620 .231584 .0148 .007807 .007142 .007782 .000092 .002566 .000387
	TiM1 .250489 .654620 .231584 .0101 .007807 .007142 .007782 .000092 .002566 .000387
	MnM1 .250489 .654620 .231584 .0031 .007807 .007142 .007782 .000092 .002566 .000387
	SiA .042729 .340477 .276749 .006018 .006584 .009977 -.000578 .003327 -.000570
	SiB .549506 .837426 .238473 .9840 .006361 .006651 .007930 -.001073 .002945 -.000870
	AlB .549506 .837426 .238473 .0160 .006361 .006651 .007930 -.001073 .002945 -.000870
	O1A .867635 .338173 .169103 .006813 .009824 .009486 .000284 .002934 -.000095
	O2A .121774 .499274 .331896 .012401 .008987 .013184 -.003211 .005978 -.001634
	O3A .104166 .261712 .578019 .008786 .022801 .020595 .000888 .004273 .013765
	O1B .373694 .836702 .134815 .006744 .010149 .010391 .0006 .003333 -.000071
	O2B .629061 .987535 .372930 .014553 .012035 .021052 -.006006 .010667 -.007435
	O3B .604928 .708950 .480703 .008435 .020421 .013397 .000597 .003743 .007760
	Download AMC data (View Text File) Download CIF data (View Text File) Download diffraction data (View Text File) View JMOL 3-D Structure
	Pigeonite
	Domeneghetti M C, Zema M, Tazzoli V
	American Mineralogist 90 (2005) 1816-1823
	Kinetics of Fe2+-Mg order-disorder in P2_1/c pigeonite
	Locality: Parana, Brazil
	Sample: N.13, annealed at T = 750 C for t = 9 min
	_database_code_amcsd 0003987
	9.7071 8.9425 5.2463 90 108.484 90 P2_1/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)
	MgM2A .255386 .016861 .227773 .1738 .009888 .011298 .006892 .000573 .000550 .001875
	FeM2A .255386 .016861 .227773 .6067 .009888 .011298 .006892 .000573 .000550 .001875
	CaM2A .255386 .016861 .227773 .0792 .009888 .011298 .006892 .000573 .000550 .001875
	MnM2A .255386 .016861 .227773 .0256 .009888 .011298 .006892 .000573 .000550 .001875
	NaM2A .255386 .016861 .227773 .0029 .009888 .011298 .006892 .000573 .000550 .001875
	CaM2B .253983 .049861 .249172 .1116 .011967
	MgM1 .250472 .654568 .231437 .7426 .008038 .007402 .007742 .000081 .002435 .000412
	Fe2+M1 .250472 .654568 .231437 .2291 .008038 .007402 .007742 .000081 .002435 .000412
	Fe3+M1 .250472 .654568 .231437 .0149 .008038 .007402 .007742 .000081 .002435 .000412
	TiM1 .250472 .654568 .231437 .0100 .008038 .007402 .007742 .000081 .002435 .000412
	MnM1 .250472 .654568 .231437 .0033 .008038 .007402 .007742 .000081 .002435 .000412
	SiA .042781 .340544 .276939 .006008 .006603 .009983 -.000481 .003388 -.000685
	SiB .549499 .837407 .238443 .9840 .006311 .006519 .007882 -.001010 .002816 -.000861
	AlB .549499 .837407 .238443 .0160 .006311 .006519 .007882 -.001010 .002816 -.000861
	O1A .867560 .338272 .169183 .006893 .009713 .009155 .000201 .002802 -.000276
	O2A .121725 .499367 .331784 .012955 .008593 .013594 -.003590 .006479 -.001405
	O3A .104015 .262078 .578104 .008426 .022430 .020490 .000198 .004085 .013388
	O1B .373548 .836715 .134465 .007051 .009972 .009633 .000398 .002988 -.000168
	O2B .629062 .987312 .372932 .014249 .012329 .020598 -.005805 .009906 -.007271
	O3B .604799 .708806 .480798 .007915 .019111 .013706 .000425 .003154 .007400
	Download AMC data (View Text File) Download CIF data (View Text File) Download diffraction data (View Text File) View JMOL 3-D Structure
	Pigeonite
	Domeneghetti M C, Zema M, Tazzoli V
	American Mineralogist 90 (2005) 1816-1823
	Kinetics of Fe2+-Mg order-disorder in P2_1/c pigeonite
	Locality: Parana, Brazil
	Sample: N.13, annealed at T = 750 C for t = 15 min
	_database_code_amcsd 0003988
	9.7100 8.9425 5.2470 90 108.495 90 P2_1/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)
	MgM2A .255352 .016884 .227763 .1766 .010160 .011325 .007292 .000549 .000861 .001776
	FeM2A .255352 .016884 .227763 .6035 .010160 .011325 .007292 .000549 .000861 .001776
	CaM2A .255352 .016884 .227763 .0854 .010160 .011325 .007292 .000549 .000861 .001776
	MnM2A .255352 .016884 .227763 .0254 .010160 .011325 .007292 .000549 .000861 .001776
	NaM2A .255352 .016884 .227763 .0030 .010160 .011325 .007292 .000549 .000861 .001776
	CaM2B .254228 .050635 .249672 .1060 .010891
	MgM1 .250485 .654544 .231401 .7427 .008019 .006922 .007716 .000121 .002658 .000391
	Fe2+M1 .250485 .654544 .231401 .2291 .008019 .006922 .007716 .000121 .002658 .000391
	Fe3+M1 .250485 .654544 .231401 .0148 .008019 .006922 .007716 .000121 .002658 .000391
	TiM1 .250485 .654544 .231401 .0101 .008019 .006922 .007716 .000121 .002658 .000391
	MnM1 .250485 .654544 .231401 .0033 .008019 .006922 .007716 .000121 .002658 .000391
	SiA .042730 .340529 .276987 .006270 .006402 .010099 -.000466 .003713 -.000652
	SiB .549506 .837414 .238500 .9840 .006515 .006273 .008035 -.000936 .002964 -.000871
	AlB .549506 .837414 .238500 .0160 .006515 .006273 .008035 -.000936 .002964 -.000871
	O1A .867569 .338344 .169231 .006948 .009497 .009704 .000215 .002950 -.000118
	O2A .121805 .499435 .331915 .013088 .008483 .013538 -.003161 .006236 -.001465
	O3A .104015 .261724 .577531 .008534 .021421 .021151 .000509 .004146 .013361
	O1B .373623 .836731 .134554 .007438 .009877 .010243 .000308 .003324 -.000143
	O2B .629058 .987268 .373140 .014229 .012135 .020847 -.005885 .009569 -.007278
	O3B .604826 .709132 .480646 .007849 .019519 .013338 .000240 .003296 .007327
	Download AMC data (View Text File) Download CIF data (View Text File) Download diffraction data (View Text File) View JMOL 3-D Structure
	Pigeonite
	Domeneghetti M C, Zema M, Tazzoli V
	American Mineralogist 90 (2005) 1816-1823
	Kinetics of Fe2+-Mg order-disorder in P2_1/c pigeonite
	Locality: Parana, Brazil
	Sample: N.13, annealed at T = 750 C for t = 25 min
	_database_code_amcsd 0003989
	9.7086 8.9436 5.2464 90 108.491 90 P2_1/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)
	MgM2A .255343 .017083 .227875 .1809 .009868 .011695 .007013 .000707 .000697 .001897
	FeM2A .255343 .017083 .227875 .5998 .009868 .011695 .007013 .000707 .000697 .001897
	CaM2A .255343 .017083 .227875 .0918 .009868 .011695 .007013 .000707 .000697 .001897
	MnM2A .255343 .017083 .227875 .0254 .009868 .011695 .007013 .000707 .000697 .001897
	NaM2A .255343 .017083 .227875 .0030 .009868 .011695 .007013 .000707 .000697 .001897
	CaM2B .253806 .052197 .250425 .0991 .012219
	MgM1 .250453 .654551 .231361 .7378 .008041 .007175 .007714 .000087 .002570 .000422
	Fe2+M1 .250453 .654551 .231361 .2339 .008041 .007175 .007714 .000087 .002570 .000422
	Fe3+M1 .250453 .654551 .231361 .0148 .008041 .007175 .007714 .000087 .002570 .000422
	TiM1 .250453 .654551 .231361 .0101 .008041 .007175 .007714 .000087 .002570 .000422
	MnM1 .250453 .654551 .231361 .0034 .008041 .007175 .007714 .000087 .002570 .000422
	SiA .042783 .340542 .277152 .006036 .006595 .010076 -.000511 .003321 -.000719
	SiB .549492 .837440 .238445 .9840 .006405 .006396 .007766 -.001012 .002780 -.000951
	AlB .549492 .837440 .238445 .0160 .006405 .006396 .007766 -.001012 .002780 -.000951
	O1A .867637 .338348 .169093 .006772 .009877 .009668 .000102 .002454 -.000101
	O2A .121619 .499310 .331960 .012958 .008570 .013053 -.003038 .006049 -.001390
	O3A .104192 .261874 .577904 .008636 .022006 .020389 .000708 .004432 .013121
	O1B .373669 .836715 .134376 .006945 .010397 .009739 .000434 .002994 -.000251
	O2B .629019 .987257 .373130 .014413 .012079 .020820 -.005423 .010095 -.007376
	O3B .604865 .709118 .480576 .007414 .019925 .013782 .000533 .002983 .007893
	Download AMC data (View Text File) Download CIF data (View Text File) Download diffraction data (View Text File) View JMOL 3-D Structure
	Pigeonite
	Domeneghetti M C, Zema M, Tazzoli V
	American Mineralogist 90 (2005) 1816-1823
	Kinetics of Fe2+-Mg order-disorder in P2_1/c pigeonite
	Locality: Parana, Brazil
	Sample: N.13, annealed at T = 750 C for t = 50 min
	_database_code_amcsd 0003990
	9.7100 8.9462 5.2480 90 108.494 90 P2_1/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)
	MgM2A .255397 .017006 .227798 .1853 .010350 .011857 .007178 .000642 .000714 .001838
	FeM2A .255397 .017006 .227798 .5953 .010350 .011857 .007178 .000642 .000714 .001838
	CaM2A .255397 .017006 .227798 .0905 .010350 .011857 .007178 .000642 .000714 .001838
	MnM2A .255397 .017006 .227798 .0254 .010350 .011857 .007178 .000642 .000714 .001838
	NaM2A .255397 .017006 .227798 .0030 .010350 .011857 .007178 .000642 .000714 .001838
	CaM2B .254139 .050652 .250382 .1005 .011767
	MgM1 .250475 .654558 .231353 .7323 .008199 .007122 .007921 .000138 .002570 .000401
	Fe2+M1 .250475 .654558 .231353 .2393 .008199 .007122 .007921 .000138 .002570 .000401
	Fe3+M1 .250475 .654558 .231353 .0149 .008199 .007122 .007921 .000138 .002570 .000401
	TiM1 .250475 .654558 .231353 .0101 .008199 .007122 .007921 .000138 .002570 .000401
	MnM1 .250475 .654558 .231353 .0035 .008199 .007122 .007921 .000138 .002570 .000401
	SiA .042771 .340522 .277198 .006160 .006592 .009959 -.000488 .003532 -.000605
	SiB .549509 .837405 .238559 .9840 .006617 .006437 .007905 -.001008 .002763 -.000890
	AlB .549509 .837405 .238559 .0160 .006617 .006437 .007905 -.001008 .002763 -.000890
	O1A .867664 .338357 .169539 .007044 .009817 .009801 .000191 .002751 -.000162
	O2A .121695 .499396 .331926 .012467 .008826 .013610 -.003155 .005867 -.001246
	O3A .103940 .261971 .578301 .008532 .022395 .020475 .000785 .004466 .013504
	O1B .373889 .836792 .134805 .007349 .010502 .009671 .000214 .002998 -.000258
	O2B .629044 .987291 .373286 .014641 .012154 .020885 -.005733 .010017 -.007235
	O3B .604797 .708908 .480566 .007590 .020180 .013441 .000519 .003159 .007791
	Download AMC data (View Text File) Download CIF data (View Text File) Download diffraction data (View Text File) View JMOL 3-D Structure
	Pigeonite
	Domeneghetti M C, Zema M, Tazzoli V
	American Mineralogist 90 (2005) 1816-1823
	Kinetics of Fe2+-Mg order-disorder in P2_1/c pigeonite
	Locality: Parana, Brazil
	Sample: N.13, annealed at T = 750 C for t = 100 min
	_database_code_amcsd 0003991
	9.7103 8.9444 5.2490 90 108.468 90 P2_1/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)
	MgM2A .255430 .016601 .227333 .1840 .010072 .010993 .006725 .000400 .000808 .001990
	FeM2A .255430 .016601 .227333 .5962 .010072 .010993 .006725 .000400 .000808 .001990
	CaM2A .255430 .016601 .227333 .0585 .010072 .010993 .006725 .000400 .000808 .001990
	MnM2A .255430 .016601 .227333 .0256 .010072 .010993 .006725 .000400 .000808 .001990
	NaM2A .255430 .016601 .227333 .0029 .010072 .010993 .006725 .000400 .000808 .001990
	CaM2B .254117 .047268 .248772 .1327 .014292
	MgM1 .250473 .654505 .231278 .7314 .008074 .006995 .007481 .000076 .002562 .000376
	Fe2+M1 .250473 .654505 .231278 .2402 .008074 .006995 .007481 .000076 .002562 .000376
	Fe3+M1 .250473 .654505 .231278 .0149 .008074 .006995 .007481 .000076 .002562 .000376
	TiM1 .250473 .654505 .231278 .0100 .008074 .006995 .007481 .000076 .002562 .000376
	MnM1 .250473 .654505 .231278 .0036 .008074 .006995 .007481 .000076 .002562 .000376
	SiA .042806 .340572 .277299 .006224 .006421 .009968 -.000532 .003488 -.000661
	SiB .549537 .837392 .238408 .9840 .006507 .006317 .007845 -.001050 .002804 -.000866
	AlB .549537 .837392 .238408 .0160 .006507 .006317 .007845 -.001050 .002804 -.000866
	O1A .867713 .338339 .169512 .006806 .009610 .009625 .000131 .002942 -.000050
	O2A .121601 .499343 .331794 .013119 .008838 .013213 -.003485 .006653 -.001453
	O3A .103990 .262082 .578175 .008584 .021332 .020489 .000231 .003929 .012907
	O1B .373728 .836778 .134502 .006996 .010242 .009970 .000416 .003045 -.000200
	O2B .628888 .987282 .372944 .014269 .012262 .020971 -.005886 .010061 -.007429
	O3B .604697 .709102 .480355 .008074 .018918 .013843 .000482 .003218 .007726
	Download AMC data (View Text File) Download CIF data (View Text File) Download diffraction data (View Text File) View JMOL 3-D Structure
	Pigeonite
	Domeneghetti M C, Zema M, Tazzoli V
	American Mineralogist 90 (2005) 1816-1823
	Kinetics of Fe2+-Mg order-disorder in P2_1/c pigeonite
	Locality: Parana, Brazil
	Sample: N.13, annealed at T = 750 C for t = 250 min
	_database_code_amcsd 0003992
	9.7109 8.9437 5.2477 90 108.469 90 P2_1/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)
	MgM2A .255369 .016985 .227765 .1868 .010437 .011529 .007228 .000656 .000694 .001797
	FeM2A .255369 .016985 .227765 .5939 .010437 .011529 .007228 .000656 .000694 .001797
	CaM2A .255369 .016985 .227765 .0937 .010437 .011529 .007228 .000656 .000694 .001797
	MnM2A .255369 .016985 .227765 .0254 .010437 .011529 .007228 .000656 .000694 .001797
	NaM2A .255369 .016985 .227765 .0029 .010437 .011529 .007228 .000656 .000694 .001797
	CaM2B .254379 .052024 .250193 .0973 .010276
	MgM1 .250443 .654518 .231293 .7300 .008093 .006802 .007662 .000146 .002403 .000400
	Fe2+M1 .250443 .654518 .231293 .2415 .008093 .006802 .007662 .000146 .002403 .000400
	Fe3+M1 .250443 .654518 .231293 .0148 .008093 .006802 .007662 .000146 .002403 .000400
	TiM1 .250443 .654518 .231293 .0101 .008093 .006802 .007662 .000146 .002403 .000400
	MnM1 .250443 .654518 .231293 .0036 .008093 .006802 .007662 .000146 .002403 .000400
	SiA .042780 .340531 .277224 .006318 .006352 .009809 -.000548 .003477 -.000611
	SiB .549561 .837388 .238439 .9840 .006602 .006230 .007792 -.000950 .002750 -.000881
	AlB .549561 .837388 .238439 .0160 .006602 .006230 .007792 -.000950 .002750 -.000881
	O1A .867607 .338382 .169391 .006799 .009828 .009211 .000196 .002431 -.000182
	O2A .121791 .499300 .331729 .013106 .008417 .013068 -.003348 .006254 -.001415
	O3A .104162 .262175 .578144 .009198 .022251 .020564 .000269 .004081 .013764
	O1B .373661 .836811 .134652 .007207 .009612 .010073 .000289 .003052 -.000312
	O2B .629184 .987272 .373287 .015278 .011497 .021002 -.006026 .010266 -.007419
	O3B .604825 .708772 .480497 .007975 .019475 .013004 .000305 .003367 .007564
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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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	Chiavennite
	Tazzoli V, Domeneghetti M C, Mazzi F, Cannillo E
	European Journal of Mineralogy 7 (1995) 1339-1334
	The crystal structure of chiavennite
	_database_code_amcsd 0006609
	8.729 31.326 4.903 90 90 90 Pnab
	atom x y z Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
	Ca .2500 .0879 0 .0183 .0275 .0138 .0138 0 .0004 0
	Mn 0 0 0 .0152 .0234 .0122 .0099 -.0018 0 .0005
	Be -.0003 .0572 -.4298 .0090 .0166 .0075 .0029 -.0010 .0056 -.0030
	Si1 .2500 .0013 .5000 .0124 .0170 .0100 .0101 0 -.0014 0
	Si2 .5838 .2322 .1047 .0185 .0222 .0113 .0218 .0022 .0023 .0009
	Si3 .1425 -.1351 .2436 .0194 .0213 .0120 .0250 -.0005 -.0028 .0013
	O1 .1392 -.0279 .3134 .0155 .0169 .0124 .0171 -.0011 -.0019 -.0039
	O2 .1517 .0324 -.2957 .0153 .0196 .0123 .0139 .0011 -.0007 -.0015
	O3 .0414 .2391 .1347 .0409 .0357 .0431 .0437 .0011 -.0136 -.0149
	O4 .2500 -.2478 0 .0285 .0294 .0190 .0371 0 .0088 0
	O5 .2500 -.1187 0 .0773 .0768 .0314 .1236 0 .0821 0
	O6 .2500 -.1387 .5000 .1049 .1139 .0510 .1497 0 -.1032 0
	O7 .0800 -.1824 .1773 .0342 .0350 .0141 .0534 -.0026 .0091 -.0109
	O8 .0005 -.1044 .2905 .0207 .0250 .0132 .0239 -.0033 .0043 -.0058
	OH .0125 .0581 .2430 .0207 .0266 .0162 .0192 .0017 -.0029 -.0001
	Wat .1581 .1474 .2602 .0371 .0431 .0322 .0359 .0098 -.0032 -.0139
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	Pigeonite
	Camara F, Carpenter M A, Domeneghetti M C, Tazzoli V
	Physics and Chemistry of Minerals 29 (2002) 331-340
	Non-convergent ordering and displacive phase transition in pigeonite:
	in situ HT XRD study
	Sample: hga, T = 25 C
	_database_code_amcsd 0008637
	9.719 8.947 5.251 90 108.49 90 P2_1/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)
	MgM1 .2506 .6548 .2317 .7668 .006 .007 .006 .007 .000 .003 .000
	FeM1 .2506 .6548 .2317 .2082 .006 .007 .006 .007 .000 .003 .000
	MnM1 .2506 .6548 .2317 .0067 .006 .007 .006 .007 .000 .003 .000
	CaM1 .2506 .6548 .2317 .0183 .006 .007 .006 .007 .000 .003 .000
	MgM2 .2552 .0192 .2294 .1596 .011 .009 .016 .008 .001 .001 .003
	FeM2 .2552 .0192 .2294 .6245 .011 .009 .016 .008 .001 .001 .003
	MnM2 .2552 .0192 .2294 .0206 .011 .009 .016 .008 .001 .001 .003
	CaM2 .2552 .0192 .2294 .1953 .011 .009 .016 .008 .001 .001 .003
	SiA .0426 .3405 .2761 .007 .006 .006 .010 -.001 .004 -.001
	SiB .5493 .8374 .2382 .006 .006 .005 .008 -.001 .003 -.001
	O1A .8673 .3383 .1685 .009 .007 .009 .010 .000 .002 .000
	O1B .3735 .8367 .1342 .009 .007 .009 .011 .000 .003 .001
	O2A .1215 .4994 .3316 .011 .012 .007 .014 -.026 .006 -.001
	O2B .6286 .9881 .3719 .014 .014 .011 .021 -.006 .011 -.008
	O3A .1042 .2605 .5758 .017 .007 .022 .021 .002 .004 .013
	O3B .6050 .7100 .4806 .013 .008 .017 .014 .000 .003 .006
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	Pigeonite
	Camara F, Carpenter M A, Domeneghetti M C, Tazzoli V
	Physics and Chemistry of Minerals 29 (2002) 331-340
	Non-convergent ordering and displacive phase transition in pigeonite:
	in situ HT XRD study
	Sample: hgd, T = 650 C
	_database_code_amcsd 0008638
	9.801 9.008 5.296 90 109.01 90 P2_1/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)
	MgM1 .2502 .6532 .2397 .7529 .018 .019 .019 .016 .000 .003 .000
	FeM1 .2502 .6532 .2397 .2222 .018 .019 .019 .016 .000 .003 .000
	MnM1 .2502 .6532 .2397 .0072 .018 .019 .019 .016 .000 .003 .000
	CaM1 .2502 .6532 .2397 .0179 .018 .019 .019 .016 .000 .003 .000
	MgM2 .2528 .0188 .2382 .1699 .029 .029 .034 .020 .003 .002 .002
	FeM2 .2528 .0188 .2382 .6148 .029 .029 .034 .020 .003 .002 .002
	MnM2 .2528 .0188 .2382 .0202 .029 .029 .034 .020 .003 .002 .002
	CaM2 .2528 .0188 .2382 .1951 .029 .029 .034 .020 .003 .002 .002
	SiA .0435 .3398 .2703 .015 .014 .016 .016 -.001 .006 -.002
	SiB .5470 .8381 .2480 .014 .013 .015 .016 -.002 .005 -.001
	O1A .8691 .3381 .1609 .019 .014 .024 .019 .001 .005 .001
	O1B .3725 .8384 .1418 .020 .014 .023 .021 .001 .004 -.001
	O2A .1222 .4968 .3397 .025 .030 .017 .032 -.008 .014 -.003
	O2B .6262 .9905 .3632 .029 .030 .026 .032 -.011 .014 -.010
	O3A .1024 .2516 .5583 .035 .018 .052 .032 .003 .006 .023
	O3B .6031 .7222 .5045 .031 .021 .043 .029 .004 .009 .019
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	Pigeonite
	Camara F, Carpenter M A, Domeneghetti M C, Tazzoli V
	Physics and Chemistry of Minerals 29 (2002) 331-340
	Non-convergent ordering and displacive phase transition in pigeonite:
	in situ HT XRD study
	Sample: hgg, T = 750 C
	_database_code_amcsd 0008639
	9.824 9.017 5.309 90 109.19 90 P2_1/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)
	MgM1 .2502 .6530 .2429 .7267 .020 .021 .022 .018 .000 .005 .000
	FeM1 .2502 .6530 .2429 .2474 .020 .021 .022 .018 .000 .005 .000
	MnM1 .2502 .6530 .2429 .0080 .020 .021 .022 .018 .000 .005 .000
	CaM1 .2502 .6530 .2429 .0179 .020 .021 .022 .018 .000 .005 .000
	MgM2 .2520 .0187 .2414 .2008 .033 .033 .038 .022 .005 .002 .001
	FeM2 .2520 .0187 .2414 .5845 .033 .033 .038 .022 .005 .002 .001
	MnM2 .2520 .0187 .2414 .0194 .033 .033 .038 .022 .005 .002 .001
	CaM2 .2520 .0187 .2414 .1953 .033 .033 .038 .022 .005 .002 .001
	SiA .0439 .3396 .2681 .017 .016 .018 .017 -.002 .006 -.002
	SiB .5461 .8385 .2525 .016 .014 .016 .018 -.002 .005 -.001
	O1A .8696 .3380 .1587 .021 .012 .027 .021 .001 .003 -.002
	O1B .3724 .8393 .1453 .022 .019 .024 .023 .001 .006 .001
	O2A .1223 .4960 .3426 .029 .036 .019 .035 -.008 .016 -.003
	O2B .6256 .9913 .3597 .032 .031 .030 .036 -.012 .014 -.012
	O3A .1019 .2484 .5519 .038 .021 .058 .034 .006 .008 .026
	O3B .6034 .7273 .5162 .036 .022 .051 .036 .003 .010 .022
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	Pigeonite
	Camara F, Carpenter M A, Domeneghetti M C, Tazzoli V
	Physics and Chemistry of Minerals 29 (2002) 331-340
	Non-convergent ordering and displacive phase transition in pigeonite:
	in situ HT XRD study
	Sample: hgi, T = 850 C
	_database_code_amcsd 0008640
	9.840 9.021 5.3184 90 109.35 90 P2_1/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)
	MgM1 .2499 .6526 .2463 .7108 .022 .023 .024 .019 .000 .005 -.003
	FeM1 .2499 .6526 .2463 .2625 .022 .023 .024 .019 .000 .005 -.003
	MnM1 .2499 .6526 .2463 .0085 .022 .023 .024 .019 .000 .005 -.003
	CaM1 .2499 .6526 .2463 .0182 .022 .023 .024 .019 .000 .005 -.003
	MgM2 .2514 .0187 .2458 .2137 .035 .036 .041 .024 .007 .003 -.002
	FeM2 .2514 .0187 .2458 .5722 .035 .036 .041 .024 .007 .003 -.002
	MnM2 .2514 .0187 .2458 .0189 .035 .036 .041 .024 .007 .003 -.002
	CaM2 .2514 .0187 .2458 .1952 .035 .036 .041 .024 .007 .003 -.002
	SiA .0445 .3390 .2659 .018 .017 .019 .019 -.003 .007 -.004
	SiB .5451 .8392 .2565 .017 .014 .019 .018 -.002 .005 .001
	O1A .8697 .3378 .1564 .023 .016 .029 .023 .001 .005 -.005
	O1B .3719 .8400 .1482 .024 .017 .029 .024 .001 .005 .004
	O2A .1237 .4959 .3460 .029 .035 .016 .036 -.010 .012 -.005
	O2B .6241 .9921 .3559 .036 .038 .036 .039 -.015 .020 -.011
	O3A .1019 .2429 .5446 .039 .020 .061 .035 .005 .006 .028
	O3B .6029 .7352 .5284 .041 .027 .058 .040 .002 .012 .024
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	Pigeonite
	Camara F, Carpenter M A, Domeneghetti M C, Tazzoli V
	Physics and Chemistry of Minerals 29 (2002) 331-340
	Non-convergent ordering and displacive phase transition in pigeonite:
	in situ HT XRD study
	Sample: hgj, T = 950 C
	_database_code_amcsd 0008641
	9.849 9.018 5.323 90 109.44 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)
	MgM1 0 .9020 1/4 .6900 .024 .026 .025 .020 0 .006 0
	FeM1 0 .9020 1/4 .2820 .024 .026 .025 .020 0 .006 0
	MnM1 0 .9020 1/4 .0091 .024 .026 .025 .020 0 .006 0
	CaM1 0 .9020 1/4 .0189 .024 .026 .025 .020 0 .006 0
	MgM2 0 .2688 1/4 .2457 .037 .038 .043 .025 0 .003 0
	FeM2 0 .2688 1/4 .5401 .037 .038 .043 .025 0 .003 0
	MnM2 0 .2688 1/4 .0182 .037 .038 .043 .025 0 .003 0
	CaM2 0 .2688 1/4 .1960 .037 .038 .043 .025 0 .003 0
	Si .2948 .0892 .2617 .019 .017 .019 .019 -.002 .006 -.002
	O1 .1207 .0889 .1522 .024 .018 .030 .024 .001 .005 -.001
	O2 .3735 .2446 .3497 .034 .039 .026 .040 -.013 .017 -.009
	O3 .3523 .0100 .0382 .042 .027 .061 .037 -.004 .010 -.027
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	Stenhuggarite
	Coda A, Dal Negro A, Sabelli C, Tazzoli V
	Acta Crystallographica B33 (1977) 1807-1811
	The crystal structure of stenhuggarite
	_database_code_amcsd 0009591
	16.144 16.144 10.706 90 90 90 *I4_1/a
	0 .25 .125
	atom x y z Biso
	Ca .3493 .4388 -.4768 .48
	Fe .2373 .2575 -.4916 .41
	Sb .32658 .42697 .01620 .70
	As1 .3850 .2981 -.2615 .56
	As2 .3973 .3146 -.7039 .41
	O1 .3272 .3154 -.1225 1.08
	O2 .2527 .4845 -.1007 .59
	O3 .2468 .3448 .0806 .82
	O4 .3049 .3100 -.3738 .96
	O5 .3020 .3283 -.6317 .70
	O6 .4201 .4008 -.2883 1.13
	O7 .4544 .3389 -.5612 .82
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	Andersonite
	Coda A, Della Giusta A, Tazzoli V
	Acta Crystallographica B37 (1981) 1496-1500
	The structure of synthetic andersonite, Na2Ca[UO2(CO3)3].x(H2O) (x~5.6)
	Note: anisotropic displacement factors are from ICSD
	Note: B(2,2) for C2 changed to reproduce Biso and make positive definite
	_database_code_amcsd 0009746
	17.902 17.902 23.734 90 90 120 R-3m
	atom x y z Biso B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3)
	Na1 .1842 -.1842 .1622 2.9 .0030 .0030 .0013 .0015 .0002 -.0002
	Na2 .1271 -.1271 .8912 3.6 .0034 .0034 .0015 .0009 -.0003 .0003
	Ca .5442 -.5442 .0566 1.9 .0019 .0019 .0008 .0008 -.0001 .0001
	U .22372 -.22372 .01171 1.76 .00163 .00163 .00086 .00064 .00002 -.00002
	C1 .255 -.255 .901 4.0 .0034 .0034 .0019 .0006 .0005 -.0005
	C2 .349 .421 .066 2.0 .0023 .0017 .0010 .0009 .0001 -.0006
	O1 .2621 -.2621 .8471 2.3 .0035 .0035 .0002 .0018 -.0002 .0002
	O2 .5061 .3134 .0708 2.6 .0034 .0025 .0011 .0017 -.0011 -.0002
	O3 .2706 .3857 .0859 2.3 .0020 .0030 .0007 .0009 .0005 .0005
	O4 .3664 .4594 .0193 2.6 .0026 .0027 .0011 .0011 .0008 .0016
	O5 .4067 .4133 .0948 2.5 .0031 .0045 .0008 .0032 .0003 .0003
	O6 .2746 -.2746 .0489 3.3 .0030 .0030 .0015 .0011 -.0008 .0008
	O7 .1735 -.1735 .9757 2.8 .0029 .0029 .0013 .0017 -.0002 .0002
	Wat1 .5605 -.5605 .1622 2.3 .0025 .0025 .0005 .0006 -.0001 .0001
	Wat2 .4093 -.4093 .1379 2.2 .0029 .0029 .0006 .0016 -.0002 .0002
	Wat3 .403 0 .5 2.8 .0031 .0024 .0012 .0012 -.0003 -.0006
	Wat4 .1830 .1920 .0593 4.9 .0059 .0087 .0013 .0054 -.0002 .0002
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	Leucophanite
	Cannillo E, Giuseppetti G, Mazzi F, Tazzoli V
	Zeitschrift fur Kristallographie 202 (1992) 71-79
	The crystal structure of a rare earth bearing leucophanite:
	(Ca,RE)CaNa2Be2Si4O12(F,O)2
	Locality: Mt Saint Hilaire, Quebec, Canada
	_database_code_amcsd 0011026
	7.417 7.398 9.986 90 90 90 P1
	atom x y z occ Uiso
	Caa .1037 -.1711 .0096 .92 .0098
	CeCaa .1037 -.1711 .0096 .032 .0098
	NdCaa .1037 -.1711 .0096 .024 .0098
	LaCaa .1037 -.1711 .0096 .016 .0098
	PrCaa .1037 -.1711 .0096 .008 .0098
	Cab -.1030 .3306 .4904 .82 .0105
	CeCab -.1030 .3306 .4904 .072 .0105
	NdCab -.1030 .3306 .4904 .054 .0105
	LaCab -.1030 .3306 .4904 .036 .0105
	PrCab -.1030 .3306 .4904 .018 .0105
	Cac .3963 .1720 -.4903 .98 .0115
	CeCac .3963 .1720 -.4903 .008 .0115
	NdCac .3963 .1720 -.4903 .006 .0115
	LaCac .3963 .1720 -.4903 .004 .0115
	PrCac .3963 .1720 -.4903 .002 .0115
	Cad -.3963 -.3282 -.0100 .98 .0107
	CeCad -.3963 -.3282 -.0100 .008 .0107
	NdCad -.3963 -.3282 -.0100 .006 .0107
	LaCad -.3963 -.3282 -.0100 .004 .0107
	PrCad -.3963 -.3282 -.0100 .002 .0107
	Naa .0742 -.1473 .4973 .93 .0204
	CaNaa .0742 -.1473 .4973 .07 .0204
	Nab -.0734 .3526 .0034 .98 .0202
	CaNab -.0734 .3526 .0034 .02 .0202
	Nac .4279 .1481 -.0027 .87 .0206
	CaNac .4279 .1481 -.0027 .13 .0206
	Nad -.4315 -.3515 -.4952 .98 .0228
	CaNac -.4315 -.3515 -.4952 .02 .0228
	Bea .1109 .1313 .2803 .97 .0078
	SiBea .1109 .1313 .2803 .03 .0078
	Beb -.1095 -.3686 .2197 .94 .0000
	SiBeb -.1095 -.3686 .2197 .06 .0000
	Bec .3905 -.1310 -.2199 .98 .0063
	SiBec .3905 -.1310 -.2199 .02 .0063
	Bed -.3916 .3692 -.2803 .96 .0076
	SiBed -.3916 .3692 -.2803 .04 .0076
	Si1a -.2583 .0131 -.2508 .0063
	Si1b .2575 -.4870 -.2492 .0063
	Si1c -.2415 -.0125 .2490 .0065
	Si1d .2419 .4873 .2503 .0067
	Si2a .1077 .1504 -.2256 .0063
	Si2b -.1086 -.3492 -.2741 .94 .0051
	BeSi2b -.1086 -.3492 -.2741 .06 .0051
	Si2c .3922 -.1499 .2737 .97 .0054
	BeSi2c .3922 -.1499 .2737 .03 .0054
	Si2d -.3918 .3502 .2258 .94 .0057
	BeSi2d -.3918 .3502 .2258 .06 .0057
	O1a .2420 .0063 -.1610 .0094
	O1b -.2431 -.4934 -.3393 .0099
	O1c .2581 -.0051 .3387 .0091
	O1d -.2581 .4950 .1606 .0093
	O2a .1031 .1594 -.3844 .0104
	O2b -.1031 -.3410 -.1156 .0098
	O2c .3948 -.1582 .1148 .0098
	O2d -.3936 .3419 .3845 .0099
	O3a -.1638 -.1508 -.3394 .0098
	O3b .1631 .3488 -.1606 .0000
	O3c .6641 .1515 .1609 .0096
	O3d .3360 -.3488 .3385 .0099
	O4a -.1620 -.1692 .1531 .0105
	O4b .1622 .3308 .3462 .0099
	O4c -.3357 .1703 -.3468 .0097
	O4d .3355 -.3301 -.1536 .0094
	O5a -.0881 .0742 .3435 .0096
	O5b .0886 -.4258 .1563 .0093
	O5c -.4121 -.0732 -.1576 .0092
	O5d .4110 .4263 -.3428 .0094
	O6a -.0918 .1010 -.1605 .0000
	O6b .0909 -.3993 -.3393 .0000
	O6c -.4071 -.1024 .3383 .0098
	O6d .4079 .3977 .1609 .0104
	Fa .1033 .1282 .1224 .94 .0144
	OFa .1033 .1282 .1224 .06 .0144
	Fb -.1020 -.3716 .3775 .79 .0131
	OFb -.1020 -.3716 .3775 .21 .0131
	Fc .3957 -.1294 -.3771 .87 .0131
	OFc .3957 -.1294 -.3771 .13 .0131
	Fd -.3971 .3711 -.1228 .86 .0136
	OFd -.3971 .3711 -.1228 .14 .0136
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	Cesanite
	Tazzoli V
	Mineralogical Magazine 47 (1983) 59-63
	The crystal structure of cesanite, Ca1+xNa4-x(SO4)3(OH)x*(1-x)H2O,
	a sulphate isotypic of apatite
	Locality: core samples of the Cesano I geothermal well, Cesano area, Latium, Italy
	_database_code_amcsd 0014476
	9.446 9.446 6.895 90 90 120 P6_3/m
	atom x y z occ Biso B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3)
	Na1 .3333 .6667 -.0040 0.96 1.57 .006549 .006549 .006282 .003274 0 0
	Ca1 .3333 .6667 -.0040 0.04 1.57 .006549 .006549 .006282 .003274 0 0
	Na2 .9902 .2441 .25 0.47 .98 .002844 .004794 .004578 .001761 0 0
	Ca2 .9902 .2441 .25 0.41 .98 .002844 .004794 .004578 .001761 0 0
	Na2' .3124 .0206 .25 0.06 1.69
	Ca2' .3124 .0206 .25 0.06 1.69
	S .3644 .3905 .25 .86 .003543 .004099 .003988 .002572 0 0
	O1 .4721 .3198 .25 1.54 .005870 .007489 .009218 .005266 0 0
	O2 .4604 .5692 .25 2.84 .009192 .004666 .024517 .003048 0 0
	O3 .2581 .3365 .0785 2.48 .007980 .017631 .007426 .008784 -.003727 -.005715
	Wat 0 0 .25 0.47 3.98 .007837 .007837 .040937 .003918 0 0
	OH 0 0 .25 0.47 3.98 .007837 .007837 .040937 .003918 0 0
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