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Okanoganite-(Y) |
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Boiocchi M, Callegari A, Ottolini L, Maras A |
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American Mineralogist 89 (2004) 1540-1545 |
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The chemistry and crystal structure of okanoganite-(Y) and |
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comparison with vicanite-(Ce) |
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Sample: Golden Horn batholith near Washington Pass, Okanogan County |
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_database_code_amcsd 0003650 |
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10.7108 10.7108 27.0398 90 90 120 R3m |
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atom x y z occ Uiso |
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Ce1 -.1304 .1304 -.3183 .72 .0102 |
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Y1 -.1304 .1304 -.3183 .28 .0102 |
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Ce2 -.1362 .1362 .1005 .75 .0124 |
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Y2 -.1362 .1362 .1005 .25 .0124 |
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Ca3 .1157 -.1157 -.0988 .59 .0184 |
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Y3 .1157 -.1157 -.0988 .41 .0184 |
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Y4 .1214 -.1214 .4681 .71 .0124 |
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Ca4 .1214 -.1214 .4681 .29 .0124 |
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Y5 .1379 -.1379 .2201 .87 .0112 |
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Th5 .1379 -.1379 .2201 .13 .0112 |
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Fe 0 0 0 .77 .0152 |
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Ti 0 0 0 .23 .0152 |
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Si1 .1694 -.1694 .0442 .0131 |
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Si2 -.1707 .1707 -.0402 .0106 |
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B1 -.0791 .0791 .2921 .0208 |
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P3 0 0 -.2123 .6 .0151 |
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Si3 0 0 -.2123 .4 .0151 |
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Na 0 0 -.4242 .0267 |
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O1 .0816 -.0816 .0469 .0169 |
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O2 .1867 -.1867 -.0141 .0172 |
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O3 .3257 -.0667 .0708 .0152 |
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O4 -.0835 .0835 -.0495 .0171 |
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O5 -.1909 .1909 .0188 .0143 |
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O6 -.3312 .0791 -.0626 .0229 |
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O7 .0770 -.0770 .3062 .0138 |
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O8 -.0957 .0957 .2388 .0125 |
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OH9 .0832 -.0832 .1453 .0202 |
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O10 0 0 -.1518 .0254 |
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O11 .1550 .0470 -.2330 .5 .0314 |
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F12 -.0897 .0897 -.4885 .0208 |
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F13 0 0 -.3390 .0199 |
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F14 .0162 .3055 -.1607 .0280 |
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OH 0 0 .4360 .0188 |
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Piergorite-(Ce) |
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Boiocchi M, Callegari A, Ottolini L |
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American Mineralogist 91 (2006) 1170-1177 |
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The crystal structure of piergorite-(Ce), |
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Ca8Ce2(Al0.5Fe3+0.5)Sum1(X,Li,Be)2Si6B8O36(OH,F)2: |
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A new borosilicate from Vetralla, Italy, |
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with a modified hellandite-type chain |
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Locality: Vetralla, Italy |
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_database_code_amcsd 0004179 |
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28.097 4.777 10.236 90 96.81 90 P2/a |
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atom x y z occ Uiso |
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CaM3A .1601 -.0088 -.1185 .98 .0080 |
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CeM3A .1601 -.0088 -.1185 .02 .0080 |
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CaM3B .1580 -.0067 -.4445 .99 .0085 |
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CeM3B .1580 -.0067 -.4445 .01 .0085 |
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CaM4A .1009 .0342 .2068 .99 .0089 |
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CeM4A .1009 .0342 .2068 .01 .0089 |
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CaM4B .2188 .0092 .2401 .95 .0071 |
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CeM4B .2188 .0092 .2401 .05 .0071 |
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CeM2 .0271 -.0207 -.3248 .46 .0059 |
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CaM2 .0271 -.0207 -.3248 .39 .0059 |
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ThM2 .0271 -.0207 -.3248 .15 .0059 |
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AlM1 0 0 0 .49 .0072 |
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Fe3+M1 0 0 0 .35 .0072 |
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TiM1 0 0 0 .16 .0072 |
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BeT .0242 .4590 .1671 .27 .0046 |
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LiT .0242 .4590 .1671 .15 .0046 |
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Si1A .0720 -.4999 -.0636 .0065 |
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Si1B .25 -.4967 .5 .0060 |
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Si2A .25 .4846 0 .0067 |
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Si2B .0668 -.4797 .4400 .0057 |
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B1A .2055 .4633 -.2688 .0127 |
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B1B .1090 .4683 -.3024 .0075 |
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B2A .1594 -.4597 .3516 .0041 |
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B2B .1610 -.4667 .0887 .0046 |
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O1 .2052 -.3206 .0369 .0067 |
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O2 .2307 .3055 -.1330 .0148 |
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O3 .2041 -.3107 .4348 .0079 |
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O4 .2310 .3149 -.3803 .0088 |
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O5 .0289 -.2418 .4686 .0093 |
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O6 .0832 .3313 -.4256 .0080 |
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O7 .1159 -.3214 .4018 .0069 |
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O8 .0464 .3115 .3220 .0144 |
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O9 .0329 -.2605 -.1112 .0181 |
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O10 .0846 .3239 -.1923 .0104 |
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O11 .0537 .2708 .0361 .0172 |
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O12 .1188 -.3308 .0040 .0080 |
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O13 .1614 .2406 .0812 .0066 |
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O14 .1601 .2481 .3618 .0062 |
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O15 .1066 -.2380 -.2998 .0075 |
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O16 .1594 -.3405 .2195 .0063 |
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O17 .2099 -.2457 -.2658 .0072 |
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O18 .1575 .3437 -.2852 .0068 |
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OH19 .0241 -.1944 .1615 .88 .0095 |
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F19 .0241 -.1944 .1615 .12 .0095 |
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Pyrope |
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Oberti R, Quartieri S, Dalconi M C, Boscherini F, Iezzi G, Boiocchi M, |
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Eeckhout S G |
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American Mineralogist 91 (2006) 1230-1239 |
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Site preference and local geometry of Sc in garnets: Part I. |
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Multifarious mechanisms in the pyrope-grossular join |
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Locality: synthetic |
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Sample: prp |
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_database_code_amcsd 0004180 |
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11.4940 11.4940 11.4940 90 90 90 Ia-3d |
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atom x y z occ Biso B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
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MgX .125 0 .25 .90 .89 .00101 .00202 .00202 0 0 .00048 |
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ScX .125 0 .25 .10 .89 .00101 .00202 .00202 0 0 .00048 |
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AlY 0 0 0 .47 .00089 .00089 .00089 .00001 .00001 .00001 |
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SiT .375 0 .25 .95 .40 .00073 .00077 .00077 0 0 0 |
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MgT .375 0 .25 .05 .40 .00073 .00077 .00077 0 0 0 |
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O .03290 .05061 .65349 .59 .00113 .00135 .00089 .00010 -.00015 -.00001 |
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Grossular |
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Oberti R, Quartieri S, Dalconi M C, Boscherini F, Iezzi G, Boiocchi M, |
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Eeckhout S G |
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American Mineralogist 91 (2006) 1230-1239 |
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Site preference and local geometry of Sc in garnets: Part I. |
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Multifarious mechanisms in the pyrope-grossular join |
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Locality: synthetic |
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Sample: prp |
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_database_code_amcsd 0004181 |
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11.8830 11.8830 11.8830 90 90 90 Ia-3d |
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atom x y z occ Biso B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
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CaX .125 0 .25 .95 .51 .00064 .00104 .00104 0 0 .00023 |
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ScX .125 0 .25 .05 .51 .00064 .00104 .00104 0 0 .00023 |
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AlY 0 0 0 .93 .44 .00079 .00079 .00079 .00003 .00003 .00003 |
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ScY 0 0 0 .07 .44 .00079 .00079 .00079 .00003 .00003 .00003 |
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SiT .375 0 .25 .95 .61 .00096 .00115 .00115 0 0 0 |
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ScT .375 0 .25 .05 .61 .00096 .00115 .00115 0 0 0 |
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O .03803 .04587 .65194 .52 .00095 .00101 .00081 .00017 .00002 .00003 |
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Andradite |
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Quartieri S, Oberti R, Boiocchi M, Dalconi M C, Boscherini F , Safonova O, |
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Woodland A B |
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American Mineralogist 91 (2006) 1240-1248 |
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Site preference and local geometry of Sc in garnets: Part II. |
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The crystal-chemistry of octahedral Sc in the andradite-Ca3Sc2Si3O12 join |
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Sample: adr100 |
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_database_code_amcsd 0004182 |
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12.0578 12.0578 12.0578 90 90 90 Ia-3d |
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atom x y z Biso |
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CaX .125 0 .25 .50 |
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FeY 0 0 0 .35 |
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SiZ .375 0 .25 .27 |
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O .03940 .04870 .65540 .50 |
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Andradite |
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Quartieri S, Oberti R, Boiocchi M, Dalconi M C, Boscherini F , Safonova O, |
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Woodland A B |
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American Mineralogist 91 (2006) 1240-1248 |
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Site preference and local geometry of Sc in garnets: Part II. |
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The crystal-chemistry of octahedral Sc in the andradite-Ca3Sc2Si3O12 join |
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Locality: synthetic |
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Sample: adr90CaSc10 |
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_database_code_amcsd 0004183 |
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12.0748 12.0748 12.0748 90 90 90 Ia-3d |
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atom x y z occ Biso |
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CaX .125 0 .25 .50 |
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FeY 0 0 0 .90 .36 |
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ScY 0 0 0 .10 .36 |
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SiZ .375 0 .25 .42 |
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O .03924 .04892 .65571 .40 |
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| Download AMC data (View Text File)
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Andradite |
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Quartieri S, Oberti R, Boiocchi M, Dalconi M C, Boscherini F , Safonova O, |
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Woodland A B |
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American Mineralogist 91 (2006) 1240-1248 |
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Site preference and local geometry of Sc in garnets: Part II. |
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The crystal-chemistry of octahedral Sc in the andradite-Ca3Sc2Si3O12 join |
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Locality: synthetic |
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Sample: adr80CaSc20 |
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_database_code_amcsd 0004184 |
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12.0938 12.0938 12.0938 90 90 90 Ia-3d |
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atom x y z occ Biso |
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CaX .125 0 .25 .53 |
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FeY 0 0 0 .80 .39 |
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ScY 0 0 0 .20 .39 |
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SiZ .375 0 .25 .39 |
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O .03945 .04890 .65598 .49 |
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| Download AMC data (View Text File)
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Andradite |
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Quartieri S, Oberti R, Boiocchi M, Dalconi M C, Boscherini F , Safonova O, |
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Woodland A B |
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American Mineralogist 91 (2006) 1240-1248 |
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Site preference and local geometry of Sc in garnets: Part II. |
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The crystal-chemistry of octahedral Sc in the andradite-Ca3Sc2Si3O12 join |
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Locality: synthetic |
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Sample: adr70CaSc30 |
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_database_code_amcsd 0004185 |
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12.1128 12.1128 12.1128 90 90 90 Ia-3d |
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atom x y z occ Biso |
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CaX .125 0 .25 .52 |
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FeY 0 0 0 .72 .37 |
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ScY 0 0 0 .28 .37 |
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SiZ .375 0 .25 .38 |
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O .03950 .04910 .65636 .48 |
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| Download AMC data (View Text File)
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Andradite |
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Quartieri S, Oberti R, Boiocchi M, Dalconi M C, Boscherini F , Safonova O, |
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Woodland A B |
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American Mineralogist 91 (2006) 1240-1248 |
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Site preference and local geometry of Sc in garnets: Part II. |
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The crystal-chemistry of octahedral Sc in the andradite-Ca3Sc2Si3O12 join |
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Locality: synthetic |
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Sample: adr50CaSc50 |
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_database_code_amcsd 0004186 |
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12.1493 12.1493 12.1493 90 90 90 Ia-3d |
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atom x y z occ Biso |
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CaX .125 0 .25 .54 |
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FeY 0 0 0 .51 .39 |
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ScY 0 0 0 .49 .39 |
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SiZ .375 0 .25 .41 |
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O .03965 .04935 .65696 .50 |
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| Download AMC data (View Text File)
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Ca3Sc1.36Fe.64Si3O12 |
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Quartieri S, Oberti R, Boiocchi M, Dalconi M C, Boscherini F , Safonova O, |
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Woodland A B |
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American Mineralogist 91 (2006) 1240-1248 |
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Site preference and local geometry of Sc in garnets: Part II. |
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The crystal-chemistry of octahedral Sc in the andradite-Ca3Sc2Si3O12 join |
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Locality: synthetic |
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Sample: adr30CaSc70 |
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_database_code_amcsd 0004187 |
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12.1917 12.1917 12.1917 90 90 90 Ia-3d |
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atom x y z occ Biso |
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CaX .125 0 .25 .55 |
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ScY 0 0 0 .68 .39 |
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FeY 0 0 0 .32 .39 |
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SiZ .375 0 .25 .40 |
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O .03980 .04966 .65758 .51 |
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Ca3Sc1.74Fe.26Si3O12 |
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Quartieri S, Oberti R, Boiocchi M, Dalconi M C, Boscherini F , Safonova O, |
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Woodland A B |
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American Mineralogist 91 (2006) 1240-1248 |
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Site preference and local geometry of Sc in garnets: Part II. |
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The crystal-chemistry of octahedral Sc in the andradite-Ca3Sc2Si3O12 join |
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Locality: synthetic |
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Sample: adr10CaSc90 |
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_database_code_amcsd 0004188 |
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12.2273 12.2273 12.2273 90 90 90 Ia-3d |
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atom x y z occ Biso |
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CaX .125 0 .25 .52 |
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ScY 0 0 0 .87 .36 |
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FeY 0 0 0 .13 .36 |
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SiZ .375 0 .25 .38 |
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O .04004 .05005 .65812 .42 |
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| Download AMC data (View Text File)
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Eringaite |
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Quartieri S, Oberti R, Boiocchi M, Dalconi M C, Boscherini F , Safonova O, |
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Woodland A B |
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American Mineralogist 91 (2006) 1240-1248 |
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Site preference and local geometry of Sc in garnets: Part II. |
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The crystal-chemistry of octahedral Sc in the andradite-Ca3Sc2Si3O12 join |
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Locality: synthetic |
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Sample: CaSc100 |
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_database_code_amcsd 0004189 |
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12.2500 12.2500 12.2500 90 90 90 Ia-3d |
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atom x y z Biso |
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CaX .125 0 .25 .38 |
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ScY 0 0 0 .38 |
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SiZ .375 0 .25 .38 |
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O .04004 .05010 .65887 .38 |
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| Download AMC data (View Text File)
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Aluminotaramite |
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Oberti R, Boiocchi M, Smith D C, Medenbach O |
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American Mineralogist 92 (2007) 1428-1435 |
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Aluminotaramite, alumino-magnesiotaramite, and fluoro-alumino-magnesiotaramite: |
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Mineral data and crystal chemistry |
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Locality: Liset kyanite-eclogite pod, near Selje, More og Romsdal County, Vestlandet, Norway |
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Note: amphibole |
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Sample: K22-2 |
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_database_code_amcsd 0004419 |
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9.7489 17.9377 5.3233 90 104.539 90 C2/m |
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atom x y z occ Biso B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
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NaA 0 .5 0 .15 2.9 .0061 .0029 .0330 0 .0099 0 |
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KA 0 .5 0 .01 2.9 .0061 .0029 .0330 0 .0099 0 |
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NaAm .0500 .5 .1065 .15 3.3 .0092 .0037 .0199 0 .0064 0 |
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NaA2 0 .4711 0 .22 2.3 .0055 .0014 .0374 0 .0101 0 |
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CaM4 0 .2799 .5 .51 .83 .0026 .0006 .0086 0 .0029 0 |
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NaM4 0 .2799 .5 .39 .83 .0026 .0006 .0086 0 .0029 0 |
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Fe2+M4 0 .2799 .5 .05 .83 .0026 .0006 .0086 0 .0029 0 |
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CaM4' 0 .2569 .5 .03 .4 |
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NaM4' 0 .2569 .5 .02 .4 |
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MgM1 0 .0904 .5 .54 .60 .0018 .0006 .0045 0 .0012 0 |
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Fe2+M1 0 .0904 .5 .46 .60 .0018 .0006 .0045 0 .0012 0 |
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MgM2 0 .1791 0 .14 .54 .0014 .0004 .0060 0 .0009 0 |
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AlM2 0 .1791 0 .56 .54 .0014 .0004 .0060 0 .0009 0 |
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Fe2+M2 0 .1791 0 .05 .54 .0014 .0004 .0060 0 .0009 0 |
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Fe3+M2 0 .1791 0 .21 .54 .0014 .0004 .0060 0 .0009 0 |
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TiM2 0 .1791 0 .03 .54 .0014 .0004 .0060 0 .0009 0 |
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ZnM2 0 .1791 0 .01 .54 .0014 .0004 .0060 0 .0009 0 |
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MgM3 0 0 0 .28 .53 .0018 .0003 .0048 0 .0007 0 |
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Fe2+M3 0 0 0 .71 .53 .0018 .0003 .0048 0 .0007 0 |
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MnM3 0 0 0 .01 .53 .0018 .0003 .0048 0 .0007 0 |
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SiT1 .2812 .0870 .3001 .56 .45 .0011 .0004 .0046 -.0001 .0005 -.0001 |
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AlT1 .2812 .0870 .3001 .44 .45 .0011 .0004 .0046 -.0001 .0005 -.0001 |
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SiT2 .2928 .1737 .8141 .49 .0012 .0004 .0050 -.0001 .0007 .0000 |
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O1 .1049 .0931 .2096 .77 .0019 .0007 .0067 -.0002 .0012 -.0003 |
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O2 .1199 .1750 .7443 .72 .0014 .0006 .0079 0 .0006 .0002 |
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Oh3 .1104 0 .7068 .93 .89 .0018 .0008 .0093 0 .0005 0 |
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F3 .1104 0 .7068 .07 .89 .0018 .0008 .0093 0 .0005 0 |
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O4 .3700 .2518 .7950 .89 .0029 .0005 .0098 -.0002 .0019 .0002 |
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O5 .3540 .1387 .1049 .97 .0019 .0009 .0088 -.0001 .0004 .0014 |
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O6 .3422 .1187 .6045 .99 .0019 .0009 .0100 .0001 .0009 -.0011 |
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O7 .3368 0 .2788 1.19 .0025 .0010 .0137 0 .0018 0 |
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H .188 0 .767 .93 1.8 |
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|
| Download AMC data (View Text File)
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Alumino-magnesiotaramite |
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Oberti R, Boiocchi M, Smith D C, Medenbach O |
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American Mineralogist 92 (2007) 1428-1435 |
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Aluminotaramite, alumino-magnesiotaramite, and fluoro-alumino-magnesiotaramite: |
|
Mineral data and crystal chemistry |
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Locality: Liset kyanite-eclogite pod, near Selje, More og Romsdal County, Vestlandet, Norway |
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Sample: Q99-3 |
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_database_code_amcsd 0004420 |
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9.7899 17.8991 5.3192 90 104.900 90 C2/m |
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atom x y z occ Biso B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
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NaA 0 .5 0 .19 3.2 .0067 .0034 .0314 0 .0089 0 |
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NaAm .0401 .5 .0980 .12 2.5 .0061 .0031 .0142 0 .0048 0 |
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NaA2 0 .4703 0 .32 2.3 .0056 .0014 .0325 0 .0080 0 |
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CaM4 0 .2806 .5 .61 .77 .0024 .0006 .0079 0 .0022 0 |
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NaM4 0 .2806 .5 .36 .77 .0024 .0006 .0079 0 .0022 0 |
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Fe2+M4 0 .2806 .5 .03 .77 .0024 .0006 .0079 0 .0022 0 |
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MgM1 0 .0901 .5 .79 .55 .0018 .0005 .0041 0 .0009 0 |
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Fe2+M1 0 .0901 .5 .21 .55 .0018 .0005 .0041 0 .0009 0 |
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MgM2 0 .1782 0 .13 .54 .0014 .0004 .0055 0 .0007 0 |
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AlM2 0 .1782 0 .60 .54 .0014 .0004 .0055 0 .0007 0 |
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Fe2+M2 0 .1782 0 .10 .54 .0014 .0004 .0055 0 .0007 0 |
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Fe3+M2 0 .1782 0 .15 .54 .0014 .0004 .0055 0 .0007 0 |
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TiM2 0 .1782 0 .02 .54 .0014 .0004 .0055 0 .0007 0 |
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MgM3 0 0 0 .58 .50 .0017 .0003 .0043 0 .0005 0 |
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Fe2+M3 0 0 0 .42 .50 .0017 .0003 .0043 0 .0005 0 |
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SiT1 .2809 .0869 .3021 .52 .44 .0011 .0004 .0043 -.0001 .0003 -.0001 |
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AlT1 .2809 .0869 .3021 .48 .44 .0011 .0004 .0043 -.0001 .0003 -.0001 |
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SiT2 .2921 .1740 .8158 .43 .0012 .0003 .0042 -.0001 .0005 .0000 |
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O1 .1047 .0920 .2116 .73 .0018 .0007 .0063 -.0002 .0009 -.0002 |
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O2 .1196 .1743 .7427 .68 .0014 .0006 .0068 .0001 .0004 .0000 |
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O3 .1096 0 .7094 .71 .0015 .0006 .0073 0 .0038 0 |
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O4 .3687 .2520 .7944 .73 .0026 .0004 .0074 -.0002 .0020 .0001 |
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O5 .3535 .1399 .1090 .87 .0019 .0008 .0074 -.0001 .0001 .0011 |
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O6 .3425 .1178 .6094 .88 .0018 .0008 .0096 0 .0011 -.0011 |
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O7 .3381 0 .2764 1.09 .0024 .0010 .0115 0 .0017 0 |
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H .1978 0 .7640 .8 |
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|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
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Fluoro-alumino-magnesiotaramite |
| |
Oberti R, Boiocchi M, Smith D C, Medenbach O |
|
American Mineralogist 92 (2007) 1428-1435 |
|
Aluminotaramite, alumino-magnesiotaramite, and fluoro-alumino-magnesiotaramite: |
|
Mineral data and crystal chemistry |
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Locality: Jianchang eclogite, Su-Lu coesite-eclogite province, China |
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Sample: DJ102-23 |
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_database_code_amcsd 0004421 |
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9.7414 17.9095 5.3335 90 104.672 90 C2/m |
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atom x y z occ Biso B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
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NaA 0 .5 0 .08 2.5 .0070 .0019 .0273 0 .0073 0 |
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NaAm .0489 .5 .1032 .28 2.3 .0045 .0031 .0160 0 .0048 0 |
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NaA2 0 .4729 0 .18 2.6 .0072 .0014 .0388 0 .0104 0 |
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CaM4 0 .2804 .5 .61 .92 .0031 .0007 .0090 0 .0028 0 |
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NaM4 0 .2804 .5 .38 .92 .0031 .0007 .0090 0 .0028 0 |
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Fe2+M4 0 .2804 .5 .01 .92 .0031 .0007 .0090 0 .0028 0 |
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MgM1 0 .0908 .5 .68 .71 .0025 .0006 .0052 0 .0012 0 |
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Fe2+M1 0 .0908 .5 .32 .71 .0025 .0006 .0052 0 .0012 0 |
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MgM2 0 .1783 0 .11 .61 .0017 .0005 .0062 0 .0011 0 |
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AlM2 0 .1783 0 .52 .61 .0017 .0005 .0062 0 .0011 0 |
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Fe2+M2 0 .1783 0 .02 .61 .0017 .0005 .0062 0 .0011 0 |
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Fe3+M2 0 .1783 0 .34 .61 .0017 .0005 .0062 0 .0011 0 |
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TiM2 0 .1783 0 .01 .61 .0017 .0005 .0062 0 .0011 0 |
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MgM3 0 0 0 .55 .64 .0022 .0004 .0055 0 .0007 0 |
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Fe2+M3 0 0 0 .43 .64 .0022 .0004 .0055 0 .0007 0 |
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MnM3 0 0 0 .02 .64 .0022 .0004 .0055 0 .0007 0 |
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SiT1 .2822 .0870 .3010 .50 .53 .0014 .0005 .0046 -.0001 .0005 -.0001 |
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AlT1 .2822 .0870 .3010 .50 .53 .0014 .0005 .0046 -.0001 .0005 -.0001 |
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SiT2 .2930 .1740 .8156 .52 .0015 .0004 .0045 -.0001 .0006 .0000 |
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O1 .1046 .0917 .2098 .79 .0021 .0007 .0070 -.0002 .0015 -.0004 |
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O2 .1194 .1743 .7444 .72 .0015 .0006 .0073 .0001 .0005 .0000 |
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Oh3 .1096 0 .7079 .48 1.08 .0028 .0008 .0108 0 .0010 0 |
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F3 .1096 0 .7079 .52 1.08 .0028 .0008 .0108 0 .0010 0 |
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O4 .3687 .2529 .7956 .76 .0026 .0005 .0084 -.0002 .0023 -.0001 |
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O5 .3550 .1395 .1064 .94 .0020 .0010 .0081 -.0003 .0007 .0010 |
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O6 .3430 .1193 .6052 .98 .0020 .0009 .0103 0 .0014 -.0009 |
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O7 .3400 0 .2809 1.18 .0025 .0011 .0125 0 .0022 0 |
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H .205 0 .767 .48 1.0 |
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Periclase |
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Boiocchi M, Caucia F, Merli M, Prella D, Ungaretti L |
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European Journal of Mineralogy 13 (2001) 871-881 |
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Crystal-chemical reasons for the immiscibility of periclase and wustite |
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under lithospheric P,T conditions |
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Sample: Per.synt |
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_database_code_amcsd 0006901 |
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4.2113 4.2113 4.2113 90 90 90 Fm-3m |
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atom x y z Biso |
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Mg 0 0 0 .35 |
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O .5 .5 .5 .36 |
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Periclase |
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Boiocchi M, Caucia F, Merli M, Prella D, Ungaretti L |
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European Journal of Mineralogy 13 (2001) 871-881 |
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Crystal-chemical reasons for the immiscibility of periclase and wustite |
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under lithospheric P,T conditions |
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Sample: Per.4041 |
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_database_code_amcsd 0006902 |
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4.2154 4.2154 4.2154 90 90 90 Fm-3m |
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atom x y z occ Biso |
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Mg 0 0 0 .974 .35 |
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Fe 0 0 0 .026 .35 |
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O .5 .5 .5 .36 |
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Periclase |
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Boiocchi M, Caucia F, Merli M, Prella D, Ungaretti L |
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European Journal of Mineralogy 13 (2001) 871-881 |
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Crystal-chemical reasons for the immiscibility of periclase and wustite |
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under lithospheric P,T conditions |
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Sample: Per.3363 |
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_database_code_amcsd 0006903 |
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4.2178 4.2178 4.2178 90 90 90 Fm-3m |
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atom x y z occ Biso |
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Mg 0 0 0 .958 .34 |
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Fe 0 0 0 .042 .34 |
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O .5 .5 .5 .37 |
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| Download AMC data (View Text File)
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Periclase |
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Boiocchi M, Caucia F, Merli M, Prella D, Ungaretti L |
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European Journal of Mineralogy 13 (2001) 871-881 |
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Crystal-chemical reasons for the immiscibility of periclase and wustite |
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under lithospheric P,T conditions |
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Sample: after heating to 1100 deg C |
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_database_code_amcsd 0006904 |
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4.212 4.212 4.212 90 90 90 Fm-3m |
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atom x y z occ Biso |
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Mg 0 0 0 .99 .35 |
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Fe 0 0 0 .01 .35 |
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O .5 .5 .5 .36 |
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Magnesioferrite |
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Boiocchi M, Caucia F, Merli M, Prella D, Ungaretti L |
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European Journal of Mineralogy 13 (2001) 871-881 |
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Crystal-chemical reasons for the immiscibility of periclase and wustite |
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under lithospheric P,T conditions |
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Sample: after heating to 1100 deg C |
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_database_code_amcsd 0006905 |
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8.385 8.385 8.385 90 90 90 *Fd3m |
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.125 .125 .125 |
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atom x y z occ Biso |
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MgT .125 .125 .125 .30 .43 |
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FeT .125 .125 .125 .70 .43 |
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MgM .5 .5 .5 .37 .48 |
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FeM .5 .5 .5 .63 .48 |
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O .2566 .2566 .2566 .51 |
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Potassic-aluminotaramite |
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Oberti R, Boiocchi M, Smith D C, Medenbach O, Helmers H |
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European Journal of Mineralogy 20 (2008) 1005-1010 |
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Potassic-aluminotaramite from Sierra de los Filabres, Spain |
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Locality: Sierra de los Filabres, Spain |
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_database_code_amcsd 0007271 |
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9.8505 18.0075 5.3518 90 104.775 90 C2/m |
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atom x y z occ Biso B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
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NaA 0 .5 0 .19 1.43 .0019 .0021 .0094 0 .0016 0 |
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KA 0 .5 0 .36 1.43 .0019 .0021 .0094 0 .0016 0 |
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NaAm .0350 .5 .0765 .13 1.7 .0042 .0020 .0095 0 .0010 0 |
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KAm .0350 .5 .0765 .25 1.7 .0042 .0020 .0095 0 .0010 0 |
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NaA2 0 .4625 0 .02 2.1 .0053 .0001 .0375 0 .0039 0 |
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KA2 0 .4625 0 .05 2.1 .0053 .0001 .0375 0 .0039 0 |
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CaM4 0 .2819 .5 .57 .74 .0026 .0005 .0071 0 .0024 0 |
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NaM4 0 .2819 .5 .42 .74 .0026 .0005 .0071 0 .0024 0 |
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Fe2+M4 0 .2819 .5 .01 .74 .0026 .0005 .0071 0 .0024 0 |
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MgM1 0 .0919 .5 .15 .57 .0021 .0005 .0035 0 .0013 0 |
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FeM1 0 .0919 .5 .85 .57 .0021 .0005 .0035 0 .0013 0 |
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AlM2 0 .1805 0 .63 .53 .0016 .0004 .0053 0 .0008 0 |
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Fe2+M2 0 .1805 0 .11 .53 .0016 .0004 .0053 0 .0008 0 |
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Fe3+M2 0 .1805 0 .23 .53 .0016 .0004 .0053 0 .0008 0 |
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TiM2 0 .1805 0 .03 .53 .0016 .0004 .0053 0 .0008 0 |
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MgM3 0 0 0 .03 .55 .0021 .0003 .0041 0 .0005 0 |
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Fe2+M3 0 0 0 .87 .55 .0021 .0003 .0041 0 .0005 0 |
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MnM3 0 0 0 .10 .55 .0021 .0003 .0041 0 .0005 0 |
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SiT1 .2769 .0880 .3027 .5 .46 .0015 .0004 .0034 .0000 .0005 -.0001 |
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AlT1 .2769 .0880 .3027 .5 .46 .0015 .0004 .0034 .0000 .0005 -.0001 |
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SiT2 .2917 .1742 .8172 .45 .0015 .0003 .0036 -.0001 .0007 -.0001 |
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O1 .1020 .0959 .2072 .75 .0022 .0007 .0058 -.0001 .0011 -.0001 |
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O2 .1204 .1774 .7476 .69 .0017 .0006 .0060 .0000 .0006 -.0001 |
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O3 .1099 0 .7081 .87 .0023 .0007 .0076 0 .0009 0 |
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O4 .3712 .2511 .7995 .75 .0029 .0004 .0064 -.0002 .0019 -.0001 |
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O5 .3517 .1374 .1049 .85 .0020 .0008 .0068 .0000 .0004 .0011 |
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O6 .3393 .1200 .6057 .89 .0021 .0008 .0087 .0001 .0011 -.0009 |
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O7 .3282 0 .2922 1.22 .0029 .0010 .0120 0 .0012 0 |
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H .192 0 .749 1.1 |
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Aschamalmite |
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Callegari A M, Boiocchi M |
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Mineralogical Magazine 73 (2009) 83-94 |
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Aschamalmite (Pb6Bi2S9): crystal structure and ordering scheme for Pb and Bi atoms |
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Locality: Susa Valley, Piedmont, Italy |
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_database_code_amcsd 0014588 |
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13.719 4.132 31.419 90 90.94 90 C2/m |
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atom x y z occ Uiso |
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PbMe1 .4215 0 .2462 .0364 |
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PbMe2A .5 0 0 .76 .0149 |
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BiMe2A .5 0 0 .24 .0149 |
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PbMe2B .5 0 .5 .86 .0145 |
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BiMe2B .5 0 .5 .14 .0145 |
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PbMe3A .2298 0 .0580 .0163 |
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PbMe3B .2279 0 .4419 .99 .0152 |
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BiMe3B .2279 0 .4419 .01 .0152 |
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BiMe4A .6883 0 .1749 .61 .0175 |
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PbMe4A .6883 0 .1749 .39 .0175 |
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BiMe4B .6773 0 .3253 .84 .0172 |
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PbMe4B .6773 0 .3253 .16 .0172 |
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PbMe5A .9601 0 .1188 .62 .0163 |
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BiMe5A .9601 0 .1188 .38 .0163 |
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BiMe5B .9523 0 .3803 .73 .0140 |
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PbMe5B .9523 0 .3803 .27 .0140 |
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S1A .0552 0 .1948 .0205 |
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S1B .0381 0 .3047 .0249 |
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S2A .5891 0 .0858 .0198 |
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S2B .5812 0 .4132 .0199 |
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S3 .7814 0 .2491 .0195 |
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S4A .3291 0 .1474 .0213 |
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S4B .3240 0 .3564 .0232 |
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S5A .8614 0 .0265 .0192 |
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S5B .8600 0 .4718 .0161 |
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Fluoro-sodic-ferropedrizite |
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Oberti R, Boiocchi M, Ball N A, Hawthorne F C |
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Mineralogical Magazine 73 (2009) 487-494 |
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Fluoro-sodic-ferropedrizite, NaLi2(Fe2+2Al2Li)Si8O22F2, a new mineral of the amphibole |
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group from the Sutlug River, Tuva Republic, Russia: description and crystal structure |
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Locality: Sutlug River, Tuva Republic, Russia |
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_database_code_amcsd 0017596 |
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9.3720 17.6312 5.2732 90 102.247 90 C2/m |
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atom x y z occ Biso B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
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NaA 0 .5 0 .03 3.28 .192 .009 .346 0 .219 0 |
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NaAm .0715 .5 .1452 .32 2.37 .102 .015 .233 0 .114 0 |
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LiM4 0 .2571 .5 .95 1.59 .040 .020 .095 0 .024 0 |
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NaM4 0 .2571 .5 .03 1.59 .040 .020 .095 0 .024 0 |
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CaM4 0 .2571 .5 .02 1.59 .040 .020 .095 0 .024 0 |
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MgM1 0 .0894 .5 .55 .54 .018 .005 .049 0 .011 0 |
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FeM1 0 .0894 .5 .44 .54 .018 .005 .049 0 .011 0 |
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ZnM1 0 .0894 .5 .01 .54 .018 .005 .049 0 .011 0 |
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AlM2 0 .1794 0 .99 .42 .011 .003 .043 0 .005 0 |
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FeM2 0 .1794 0 .01 .42 .011 .003 .043 0 .005 0 |
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LiM3 0 0 0 .66 .33 .014 .002 .028 0 0 0 |
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FeM3 0 0 0 .26 .33 .014 .002 .028 0 0 0 |
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MnM3 0 0 0 .08 .33 .014 .002 .028 0 0 0 |
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SiT1 .2844 .0879 .2787 .35 .010 .003 .035 0 .004 0 |
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SiT2 .2974 .1738 .7919 .37 .010 .003 .034 -.001 .004 -.001 |
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O1 .1088 .0943 .1986 .50 .012 .004 .055 0 .006 0 |
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O2 .1198 .1750 .7416 .56 .013 .006 .052 0 .006 1 |
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OH3 .1173 0 .6948 .49 .93 .026 .007 .101 0 .007 0 |
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F3 .195 0 .730 .51 .48 |
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O4 .3773 .2532 .7914 .68 .020 .004 .077 -.004 .006 0 |
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O5 .3579 .1290 .0648 .77 .016 .009 .064 0 .009 .013 |
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O6 .3462 .1234 .5626 .85 .016 .010 .065 .002 .002 -.012 |
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O7 .3367 0 .2875 .81 .020 .003 .131 0 .015 0 |
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Fluoro-potassic-magnesio-arfvedsonite |
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Oberti R, Boiocchi M, Hawthorne F C, Robinson P |
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Mineralogical Magazine 74 (2010) 951-960 |
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Crystal structure and crystal chemistry of fluoro-potassic-magnesio-arfvedsonite |
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from Monte Metocha, Xixano region, Mozambique, and discussion of the holotype |
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from Quebec, Canada |
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Locality: Monte Metocha, Xixano region, Mozambique |
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_database_code_amcsd 0018304 |
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9.9591 17.9529 5.2867 90 104.340 90 C2/m |
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atom x y z occ Biso B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
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KAm .0313 .5 .0701 .49 1.59 .0056 .0010 .0195 0 .0079 0 |
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NaM4 0 .2775 .5 .905 1.35 .0043 .0008 .0164 0 .0048 0 |
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CaM4 0 .2775 .5 .095 1.35 .0043 .0008 .0164 0 .0048 0 |
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MgM1 0 .0894 .5 .77 .76 .0022 .0007 .0063 0 .0013 0 |
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Fe2+M1 0 .0894 .5 .17 .76 .0022 .0007 .0063 0 .0013 0 |
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TiM1 0 .0894 .5 .06 .76 .0022 .0007 .0063 0 .0013 0 |
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Fe3+M2 0 .1825 0 .450 .57 .0016 .0004 .0055 0 .0008 0 |
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MgM2 0 .1825 0 .340 .57 .0016 .0004 .0055 0 .0008 0 |
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Fe2+M2 0 .1825 0 .200 .57 .0016 .0004 .0055 0 .0008 0 |
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AlM2 0 .1825 0 .005 .57 .0016 .0004 .0055 0 .0008 0 |
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ZnM2 0 .1825 0 .005 .57 .0016 .0004 .0055 0 .0008 0 |
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MgM3 0 0 0 .87 .58 .0020 .0004 .0046 0 .0006 0 |
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Fe2+M3 0 0 0 .09 .58 .0020 .0004 .0046 0 .0006 0 |
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MnM3 0 0 0 .04 .58 .0020 .0004 .0046 0 .0006 0 |
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SiT1 .2758 .0858 .2976 .47 .0014 .0004 .0041 0 .0006 -.0001 |
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SiT2 .2853 .1714 .8040 .47 .0014 .0004 .0041 -.0001 .0007 -.0001 |
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O1 .1098 .0877 .2161 .67 .0014 .0006 .0064 -.0001 .0008 -.0001 |
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O2 .1181 .1696 .7305 .68 .0016 .0006 .0063 0 .0006 -.0001 |
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F3 .1048 0 .7119 .515 .90 .0026 .0007 .0080 0 .0009 0 |
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O3 .1048 0 .7119 .485 .90 .0026 .0007 .0080 0 .0009 0 |
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O4 .3608 .2491 .8014 .89 .0031 .0005 .0080 -.0005 .0015 -.0001 |
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O5 .3441 .1284 .0886 .76 .0019 .0008 .0062 0 .0012 .0008 |
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O6 .3393 .1189 .5877 .79 .0022 .0007 .0054 0 .0008 -.0007 |
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O7 .3307 0 .3056 .84 .0024 .0004 .0114 0 .0016 0 |
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H .188 0 .740 .365 .80 |
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Fluoro-potassic-pargasite |
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Oberti R, Boiocchi M, Hawthorne F C, Pagano R, Pagano A |
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Mineralogical Magazine 74 (2010) 961-967 |
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Fluoro-potassic-pargasite, KCa2(Mg4Al)(Si6Al2)O22F2, from the |
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Tranomaro area, Madagascar: mineral description and crystal chemistry |
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Locality: Tranomaro area, Madagascar |
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_database_code_amcsd 0018305 |
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9.9104 17.9739 5.3205 90 105.534 90 C2/m |
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atom x y z occ Biso B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
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KA 0 .5 0 .233 2.85 .0094 .0020 .0375 0 .0170 0 |
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NaA 0 .5 0 .095 2.85 .0094 .0020 .0375 0 .0170 0 |
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CaA 0 .5 0 .010 2.85 .0094 .0020 .0375 0 .0170 0 |
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KAm .0269 .5 .0542 .206 2.65 .0086 .0017 .0350 0 .0138 0 |
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NaAm .0269 .5 .0542 .083 2.65 .0086 .0017 .0350 0 .0138 0 |
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CaAm .0269 .5 .0542 .009 2.65 .0086 .0017 .0350 0 .0138 0 |
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KA2 0 .5369 0 .023 1.75 |
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NaA2 0 .5369 0 .010 1.75 |
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CaA2 0 .5369 0 .001 1.75 |
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CaM4 0 .2808 .5 .71 .0022 .0005 .0074 0 .0019 0 |
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MgM1 0 .0899 .5 .93 .63 .0019 .0005 .0048 0 .0011 0 |
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Fe2+M1 0 .0899 .5 .07 .63 .0019 .0005 .0048 0 .0011 0 |
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MgM2 0 .1761 0 .425 .55 .0015 .0004 .0050 0 .0008 0 |
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AlM2 0 .1761 0 .395 .55 .0015 .0004 .0050 0 .0008 0 |
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Fe2+M2 0 .1761 0 .020 .55 .0015 .0004 .0050 0 .0008 0 |
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Fe3+M2 0 .1761 0 .135 .55 .0015 .0004 .0050 0 .0008 0 |
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TiM2 0 .1761 0 .025 .55 .0015 .0004 .0050 0 .0008 0 |
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MgM3 0 0 0 .93 .60 .0018 .0005 .0046 0 .0005 0 |
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Fe2+M3 0 0 0 .06 .60 .0018 .0005 .0046 0 .0005 0 |
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Mn2+M3 0 0 0 .01 .60 .0018 .0005 .0046 0 .0005 0 |
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SiT1 .2784 .0863 .3065 .5 .50 .0013 .0004 .0046 -.0001 .0005 0 |
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AlT1 .2784 .0863 .3065 .5 .50 .0013 .0004 .0046 -.0001 .0005 0 |
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SiT2 .2906 .1742 .8172 .95 .53 .0014 .0005 .0046 0 .0008 .0001 |
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AlT2 .2906 .1742 .8172 .05 .53 .0014 .0005 .0046 0 .0008 .0001 |
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O1 .1039 .0894 .2159 .78 .0020 .0008 .0060 -.0003 .0011 -.0004 |
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O2 .1188 .1740 .7368 .75 .0017 .0006 .0072 0 .0004 .0001 |
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F3 .1055 0 .7137 .63 .86 .0023 .0007 .0079 0 .0011 0 |
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O3 .1055 0 .7137 .37 .86 .0023 .0007 .0079 0 .0011 0 |
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O4 .3679 .2517 .7933 .91 .0032 .0006 .0088 -.0001 .0024 0 |
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O5 .3504 .1403 .1152 .93 .0023 .0008 .0077 0 .0005 .0007 |
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O6 .3438 .1189 .6120 .97 .0023 .0008 .0097 .0001 .0013 -.0008 |
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O7 .3361 0 .2914 1.24 .0029 .0008 .0149 0 .0012 0 |
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H .166 0 .751 .37 1.0 |
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| Download AMC data (View Text File)
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Capranicaite |
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Callegari A M, Boiocchi M, Bellatreccia F, Caprilli E, Medenbach O, Cavallo A |
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Mineralogical Magazine 75 (2011) 33-43 |
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Capranicaite, (K,_)(Ca,Na)Al4B4Si2O18: a new inosilicate from Capranica, |
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Italy, with a peculiar topology of the periodic single chain [Si2O6] |
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Locality: Vico volcanic complex, Capranica, Viterbo Province, Latium, Italy |
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_database_code_amcsd 0018373 |
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4.8507 16.6156 20.5445 90 90.245 90 P2_1/n |
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atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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Si1 .8024 .8570 .2496 .0160 .0155 .0198 .0126 -.0027 .0007 .0000 |
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Si2 .1980 .4693 .2506 .0151 .0135 .0187 .0129 -.0015 .0002 .0000 |
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Al1 .2517 .5357 .3947 .0099 .0083 .0100 .0115 -.0001 .0002 -.0002 |
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Al2 .2483 .5357 .1058 .0099 .0080 .0101 .0116 -.0002 .0001 .0005 |
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Al3 .7544 .7945 .1044 .0107 .0116 .0083 .0122 -.0003 .0005 -.0003 |
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Al4 .7456 .7951 .3954 .0106 .0115 .0083 .0118 -.0007 .0010 .0003 |
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B1 .2542 .7072 .0809 .0155 .0067 .0057 .0343 -.0003 .0002 -.0011 |
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B2 .2457 .7074 .4186 .0166 .0051 .0040 .0408 .0012 .0003 .0000 |
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B3 .7489 .4582 .4295 .0105 .0107 .0111 .0097 .0006 .0002 -.0008 |
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B4 -.2496 .4584 .0703 .0116 .0102 .0103 .0142 -.0001 .0003 .0004 |
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CaM1 .7377 .6289 .0037 .60 .0138 .0140 .0131 .0144 .0000 .0002 -.0001 |
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NaM1 .7377 .6289 .0037 .40 .0138 .0140 .0131 .0144 .0000 .0002 -.0001 |
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CaM2 .2395 .3706 .5038 .61 .0134 .0134 .0125 .0142 .0001 -.0001 -.0001 |
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NaM2 .2395 .3706 .5038 .39 .0134 .0134 .0125 .0142 .0001 -.0001 -.0001 |
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KA .7125 .6337 .2500 .72 .0600 .0587 .0243 .0970 -.0056 .0076 .0015 |
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CsA .7125 .6337 .2500 .07 .0600 .0587 .0243 .0970 -.0056 .0076 .0015 |
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O1 .6193 .9387 .2484 .0304 .0136 .0288 .0487 .0007 .0011 .0016 |
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O2 .1196 .8883 .2496 .0309 .0148 .0249 .0529 -.0020 .0012 .0007 |
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O3 .7474 .8015 .1873 .0285 .0396 .0323 .0135 -.0067 -.0005 -.0032 |
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O4 .7459 .8033 .3126 .0290 .0361 .0359 .0149 -.0067 .0005 .0038 |
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O5 .2490 .5250 .1883 .0284 .0396 .0322 .0135 -.0049 -.0002 .0051 |
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O6 .2570 .5256 .3121 .0289 .0392 .0343 .0132 -.0082 .0012 -.0031 |
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O7 .5277 .7173 .4212 .0166 .0099 .0113 .0286 -.0008 -.0001 .0040 |
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O8 .4265 .7727 .0724 .0164 .0128 .0118 .0245 -.0031 -.0022 .0045 |
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O9 .9724 .7173 .0774 .0169 .0104 .0105 .0298 .0008 -.0006 -.0034 |
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O10 .0730 .7729 .4273 .0172 .0130 .0127 .0257 .0032 -.0015 -.0046 |
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O11 .0314 .4656 .4312 .0144 .0095 .0113 .0223 .0000 .0006 .0033 |
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O12 -.0836 .5250 .0727 .0154 .0107 .0100 .0256 -.0017 -.0035 .0025 |
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O13 .4690 .4660 .0690 .0155 .0090 .0123 .0252 .0005 .0000 -.0039 |
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O14 .5844 .5251 .4275 .0160 .0102 .0119 .0259 .0015 -.0026 -.0018 |
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O15 .6346 .8830 .4346 .0169 .0137 .0094 .0276 -.0016 .0059 -.0023 |
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O16 .8666 .8830 .0662 .0162 .0144 .0083 .0259 .0018 .0051 .0015 |
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O17 .1332 .6311 .4179 .0172 .0115 .0093 .0310 -.0013 .0025 -.0010 |
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O18 .3680 .6313 .0836 .0180 .0115 .0111 .0313 .0004 .0023 .0017 |
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Wallisite |
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Boiocchi M, Callegari A |
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Neues Jahrbuch fur Mineralogie, Monatshefte 2003 (2003) 396-406 |
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Crystal structure refinement of a wallisite-hatchite solid solution |
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Locality: Binnatal, Switzerland |
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_database_code_amcsd 0018394 |
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9.0707 7.7868 8.0386 65.828 65.047 74.220 P-1 |
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atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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Pb1 .5954 .2473 .4618 .0227 .0286 .0179 .0203 -.0067 -.0080 -.0034 |
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Tl1 .1275 .3069 .1450 .0426 .0411 .0590 .0329 -.0115 -.0161 -.0137 |
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Ag1 .0863 .1142 .7580 .35 .0403 .0499 .0257 .0491 -.0076 -.0342 .0032 |
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Cu1 .0863 .1142 .7580 .65 .0403 .0499 .0257 .0491 -.0076 -.0342 .0032 |
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As1 .1906 .5446 .3801 .0190 .0228 .0177 .0185 -.0067 -.0088 -.0039 |
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As2 .3638 .9008 .9628 .0197 .0248 .0174 .0173 -.0051 -.0087 -.0034 |
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S1 .5493 .3703 .8208 .0228 .0231 .0225 .0167 -.0047 -.0064 -.0003 |
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S2 .2418 .3693 .6564 .0243 .0278 .0275 .0165 -.0079 -.0089 -.0025 |
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S3 .4152 .1292 .2995 .0205 .0241 .0181 .0171 -.0066 -.0072 -.0013 |
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S4 .0818 .8219 .4280 .0271 .0263 .0219 .0300 -.0049 -.0046 -.0101 |
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S5 .1754 .8013 .9214 .0285 .0238 .0388 .0253 -.0111 -.0066 -.0107 |
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Coralloite |
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Callegari A M, Boiocchi M, Ciriotti M E, Balestra C |
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American Mineralogist 97 (2012) 727-734 |
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Coralloite, Mn2+Mn3+2(AsO4)2(OH)2*4H2O, a new mixed valence Mn hydrate arsenate: |
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crystal structure and relationships with bermanite and whitmoreite mineral groups |
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Locality: Monte Nero mine, Rocchetta Vara, La Spezia, Liguria, Italy |
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_database_code_amcsd 0018861 |
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5.5828 9.7660 5.5455 94.467 111.348 93.850 P1 |
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atom x y z Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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Mn3+M1 0 0 0 .0113 .0084 .0146 .0117 .0034 .0044 .0010 |
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Mn3+M2 .5006 .0047 .4997 .0107 .0081 .0143 .0107 .0037 .0042 .0009 |
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Mn2+M3 .1697 .5046 .3445 .0167 .0175 .0165 .0193 .0033 .0104 .0022 |
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As1 .0643 .1933 .5121 .0109 .0100 .0126 .0120 .0029 .0061 .0014 |
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As2 -.0661 .8037 .4850 .0121 .0100 .0138 .0141 .0029 .0064 .0012 |
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O1 -.0734 .1508 .1866 .0114 .0133 .0119 .0084 .0078 .0026 -.0002 |
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O2 .0608 .8431 .8124 .0160 .0128 .0242 .0141 .0066 .0077 .0031 |
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O3 -.1079 .1081 .6569 .0166 .0138 .0223 .0147 -.0039 .0080 .0004 |
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O4 .1118 .8912 .3496 .0146 .0100 .0172 .0190 .0004 .0080 .0039 |
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O5 .3748 .1571 .6328 .0164 .0153 .0156 .0176 .0047 .0054 -.0012 |
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O6 .6282 .8512 .3668 .0125 .0053 .0205 .0101 .0050 .0012 -.0031 |
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O7 .0459 .3631 .5591 .0165 .0261 .0083 .0222 .0025 .0160 .0082 |
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O8 -.0853 .6376 .4180 .0208 .0083 .0225 .0301 .0040 .0061 -.0030 |
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OH1 .3683 .0667 .1556 .0123 .0078 .0207 .0099 .0015 .0058 -.0015 |
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OH2 .6237 .9414 -.1536 .0130 .0077 .0188 .0136 .0032 .0042 .0058 |
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Wat1 .4615 .3745 .2708 .0348 .0307 .0383 .0492 .0150 .0259 .0208 |
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Wat2 .2816 .6416 .1007 .0187 .0170 .0204 .0179 .0029 .0053 .0028 |
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Wat3 -.1225 .4105 -.0471 .0241 .0220 .0241 .0281 .0021 .0131 -.0048 |
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Wat4 .4961 .6011 .7240 .0349 .0298 .0409 .0313 -.0036 .0103 -.0012 |
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