Matulaite Kampf A R, Mills S J, Rumsey M S, Spratt J, Favreau G Mineralogical Magazine 76 (2012) 517-534 The crystal structure determination and redefinition of matulaite, Fe3+Al7(PO4)4(PO3OH)2(OH)8(H2O)8*8H2O Locality: Bachman mine, Hellertown, Northampton County, Pennsylvania, USA _database_code_amcsd 0018885 10.604 16.608 20.647 90 98.848 90 P2_1/n atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) Fe .5012 .84428 .24566 .71 .0372 .030 .025 .059 -.0006 .0158 -.0004 Al .5012 .84428 .24566 .29 .0372 .030 .025 .059 -.0006 .0158 -.0004 Al1 .3876 .0873 .3597 .0383 .026 .028 .062 -.007 .011 -.002 Al2 .2319 .0902 .2028 .0353 .024 .033 .050 -.007 .009 .004 Al3 .1005 .9439 .1514 .0448 .040 .038 .060 -.001 .017 .004 Al4 -.0023 .8432 .2441 .0442 .036 .030 .071 .000 .021 .001 Al5 .8992 .7481 .3413 .0419 .036 .031 .059 -.002 .008 -.010 Al6 .7292 .0974 .2053 .0334 .028 .020 .056 -.002 .019 .001 Al7 .6080 .5915 .1391 .0387 .027 .029 .065 .001 .021 .000 P1 .3633 .6817 .1786 .0410 .031 .039 .057 .000 .021 .002 P2 .6361 .0028 .3210 .0445 .033 .031 .072 .001 .015 .000 P3 .2521 .9354 .2955 .0438 .038 .041 .055 -.008 .015 -.002 P4 .7467 .7492 .1964 .0397 .034 .035 .053 -.003 .016 -.006 P5 .6318 .7209 .3690 .0436 .031 .039 .062 .001 .012 .002 P6 .3725 .9736 .1266 .0434 .036 .038 .060 .002 .019 -.002 O1 .3686 .7705 .1970 .041 .044 .001 .077 .007 .004 .003 O2 .4709 .6614 .1386 .044 .035 .029 .069 -.008 .016 -.005 O3 .3784 .6267 .2398 .038 .037 .047 .032 -.011 .013 .006 O4 .2331 .6645 .1354 .037 .030 .027 .055 -.002 .013 -.002 O5 .6341 .9159 .2977 .037 .029 .028 .055 -.006 .006 -.002 O6 .7643 .0173 .3651 .040 .033 .031 .054 .005 .004 .003 O7 .6205 .0618 .2631 .044 .037 .039 .057 .012 .007 .015 O8 .5281 .0186 .3613 .045 .018 .037 .080 .001 .014 .012 O9 .3699 .8847 .2948 .044 .015 .056 .067 .006 .021 .001 O10 .2708 .9990 .3492 .040 .038 .033 .050 -.004 .012 -.003 O11 .1342 .8855 .3046 .045 .040 .050 .048 -.009 .017 -.007 O12 .2200 .9788 .2285 .039 .034 .027 .061 -.012 .023 -.005 O13 .8613 .7966 .1844 .048 .038 .031 .080 -.014 .020 .009 O14 .6300 .8041 .1957 .047 .047 .024 .078 .007 .031 -.003 O15 .7227 .6816 .1450 .046 .035 .040 .067 -.014 .016 -.004 O16 .7807 .7094 .2660 .044 .045 .045 .042 -.008 .005 .003 O17 .5406 .7605 .3166 .041 .028 .017 .078 .003 .011 .006 O18 .7611 .7638 .3867 .042 .036 .019 .073 .000 .019 -.006 O19 .6514 .6320 .3513 .041 .045 .000 .081 .002 .026 .001 Oh20 .5710 .7251 .4327 .043 .032 .036 .068 -.001 .025 -.002 H20 .497 .706 .442 .052 O21 .4658 .9275 .1770 .048 .048 .031 .065 .004 .010 -.012 O22 .3512 .0605 .1473 .044 .043 .034 .060 .011 .017 -.001 O23 .2430 .9307 .1086 .045 .029 .046 .064 .001 .018 -.001 Oh24 .4341 .9799 .0634 .057 .053 .049 .074 .010 .028 -.011 H24 .497 .952 .050 .068 Oh25 .3766 .1063 .2680 .040 .039 .010 .071 -.010 .010 .003 H25 .405 .156 .263 .048 Oh26 .0935 .0554 .1400 .045 .053 .035 .051 -.010 .019 -.007 H26 .105 .052 .098 .054 Oh27 -.0349 .9436 .2045 .049 .019 .032 .103 .006 .027 .042 H27 -.115 .926 .207 .059 Oh28 1.0297 .7445 .2869 .041 .023 .034 .063 .004 -.008 .001 H28 1.079 .704 .306 .050 Oh29 .6264 .5779 .2317 .043 .031 .021 .082 .004 .023 -.001 H29 .559 .606 .239 .052 Oh30 -.1037 .8554 .3109 .042 .045 .022 .061 -.001 .013 -.001 H30 -.165 .893 .296 .050 Oh31 .9029 .6380 .3564 .045 .038 .031 .068 -.011 .014 .008 H31 .975 .609 .363 .054 Oh32 .1051 .8351 .1783 .037 .021 .045 .053 -.004 .030 .001 H32 .176 .809 .169 .044 OW33 .5830 .5976 .0447 .049 .044 .042 .060 -.006 .008 -.009 H33A .636 .626 .022 .059 H33B .529 .571 .014 .059 OW34 .4867 .5005 .1236 .048 .043 .033 .070 -.004 .018 .013 H34A .409 .478 .127 .057 H34B .545 .471 .150 .057 OW35 .5149 .1740 .3832 .057 .039 .040 .096 -.012 .028 -.025 H35A .594 .169 .373 .068 H35B .494 .226 .381 .068 OW36 .2286 .2019 .1676 .050 .051 .045 .057 .013 .012 .002 H36A .150 .207 .145 .061 H36B .247 .149 .171 .061 OW37 1.0154 .7719 .4166 .056 .060 .036 .073 -.003 .012 .006 H37A 1.068 .814 .425 .068 H37B 1.017 .745 .454 .068 OW38 -.0100 .9234 .0741 .060 .064 .032 .082 .003 .005 -.002 H38A -.031 .968 .051 .072 H38B -.007 .882 .048 .072 OW39 .3895 .0707 .4530 .045 .049 .028 .059 -.005 .012 -.015 H39A .450 .083 .487 .054 H39B .400 .018 .444 .054 OW40 .7240 .9903 .1641 .050 .044 .021 .090 .004 .024 -.006 H40A .656 .961 .173 .060 H40B .776 .955 .148 .060 OW41 .7157 .7145 .5412 .073 .079 .060 .087 .001 .035 .002 H41A .693 .736 .578 .088 H41B .797 .730 .540 .088 OW42 .8197 .9077 .4752 .066 .044 .078 .086 .007 .036 .013 H42A .736 .912 .478 .080 H42B .826 .915 .432 .080 OW43 .5305 .1139 .5613 .067 .047 .078 .077 .009 .017 .007 H43A .538 .099 .604 .080 H43B .611 .126 .554 .080 OW44 .7394 .6636 -.0272 .081 .068 .088 .088 .019 .018 .016 H44A .741 .671 -.070 .097 H44B .77 .614 -.016 .097 OW45 .9833 .7215 .5366 .098 .124 .057 .121 -.030 .038 -.015 H45A 1.047 .685 .545 .118 H45B .911 .695 .522 .118 OW46 -.1771 .0363 .0331 .085 .086 .072 .093 .004 .000 .012 H46A -.261 .038 .039 .102 H46B -.176 .062 -.007 .102 OW47 -.1552 .8153 -.0063 .092 .080 .075 .111 -.020 -.010 -.019 H47A -.19 .863 .004 .110 H47B -.13 .788 .031 .110 OW48 .352 .0974 -.0218 .113 .123 .089 .126 .029 .020 .003 H48A .34 .074 -.062 .135 H48B .38 .057 .008 .135