|
Tokkoite |
 |
Rozhdestvenskaya I V, Nikishova L V, Lazebnik Yu D, Lazebnik K A |
 |
Zeitschrift fur Kristallographie 189 (1989) 195-204 |
|
The crystal structure of tokkoite and its relation to the structure of tinaksite |
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Locality: Murun massif, southwestern Yakutia, Russia |
|
Note: anisotropic temperature factors taken from ICSD |
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_database_code_amcsd 0010996 |
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10.438 12.511 7.112 89.92 99.75 92.89 P-1 |
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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) |
|
K1 .3189 .1155 .2080 .85 2.80 .004074 .003139 .027327 -.001091 .001319 -.000314 |
|
K2 .4419 .3564 .7323 1.63 .003553 .003507 .005801 .000000 .000451 -.000285 |
|
Ca1 .0244 -.1176 -.1151 .87 1.10 .002937 .002530 .004427 .000117 .000555 .000714 |
|
Ti1 .0244 -.1176 -.1151 .13 1.10 .002937 .002530 .004427 .000117 .000555 .000714 |
|
Ca2 .0077 -.1188 .3748 .85 .95 .003174 .001377 .004682 .000818 .001250 .000114 |
|
Na2 .0077 -.1188 .3748 .15 .95 .003174 .001377 .004682 .000818 .001250 .000114 |
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Ca3 .1208 .5872 -.0920 .855 .76 .001705 .001505 .003664 -.000058 -.000208 -.000200 |
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Fe3 .1208 .5872 -.0920 .075 .76 .001705 .001505 .003664 -.000058 -.000208 -.000200 |
|
Mn3 .1208 .5872 -.0920 .04 .76 .001705 .001505 .003664 -.000058 -.000208 -.000200 |
|
Mg3 .1208 .5872 -.0920 .03 .76 .001705 .001505 .003664 -.000058 -.000208 -.000200 |
|
Ca4 .1241 .5831 .4042 .855 .87 .002108 .000961 .004631 .000019 .000625 .000257 |
|
Fe4 .1241 .5831 .4042 .075 .87 .002108 .000961 .004631 .000019 .000625 .000257 |
|
Mn4 .1241 .5831 .4042 .04 .87 .002108 .000961 .004631 .000019 .000625 .000257 |
|
Mg4 .1241 .5831 .4042 .03 .87 .002108 .000961 .004631 .000019 .000625 .000257 |
|
Si1 .3196 .8096 .4191 .91 .001682 .001505 .004478 .000409 .000208 .000029 |
|
Si2 .3241 -.1891 -.0104 .94 .002582 .001345 .005038 .000019 .001076 .000285 |
|
Si3 .1355 .3134 -.1203 .82 .001090 .001617 .003613 -.000019 -.000208 .000086 |
|
Si4 .1328 .3119 .4347 .73 .001563 .001329 .003460 -.000039 .000729 -.000200 |
|
Si5 .3178 .4211 .2018 .74 .001421 .001281 .004631 .000409 .000937 -.000114 |
|
Si6 .2842 -.0167 .6949 1.05 .003576 .001425 .005191 .000117 .001180 .000057 |
|
Si7 .4010 .6484 .7248 .85 .001847 .001569 .001934 .000409 .000312 .000314 |
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O2 .2778 .3500 .0062 .92 .002534 .002034 .003308 .000156 -.000590 -.002341 |
|
O3 .2727 .3460 .3716 .98 .002558 .001457 .005954 .000545 .000486 -.000542 |
|
O4 .4753 .4274 .2467 .66 .002203 .001409 .006361 -.000779 .003125 -.000828 |
|
O5 .0936 .1938 -.0674 1.56 .003766 .001810 .008397 .000487 -.000312 .001285 |
|
O6 .1730 .7656 .3941 .68 .001729 .001361 .002697 -.000798 -.001042 .000086 |
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O7 .1311 -.0258 .6599 1.48 .001374 .002082 .009160 -.000545 -.001840 .002398 |
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O8 .3487 -.0724 -.1023 1.39 .003103 .001201 .006615 -.000857 -.000417 .001227 |
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O9 .3428 -.0743 .5220 1.00 .002582 .001041 .008142 -.000623 .002743 -.000371 |
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O10 .3811 .8234 .2204 1.14 .003245 .001713 .004885 .001130 .003055 .000228 |
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O11 .4186 .7263 .5426 1.07 .000853 .003043 .008142 .000545 .000486 .001028 |
|
O12 .4205 .7277 .9129 1.45 .005613 .002546 .004783 .001655 .000521 .000228 |
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O13 .1714 .3058 .6690 1.40 .005969 .002114 .002544 .000662 .001076 -.000143 |
|
O14 .1777 .7688 -.0626 1.33 .001208 .002146 .006310 .000876 -.000660 -.000742 |
|
O15 .0830 .1948 .3646 1.52 .002487 .001826 .010229 -.000370 -.001562 -.000771 |
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O16 .0334 .4052 .8847 .60 .000545 .001249 .004275 .001130 .001146 .000771 |
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O17 .0315 .4036 .3786 .94 .003221 .001361 .006615 -.001266 .000486 -.000942 |
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O18 .2697 .5780 .6945 .81 .001445 .002178 .000916 .000312 .000312 -.001570 |
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O19 .2610 .5352 .1891 .99 .002605 .001377 .003053 .000078 .001007 -.000171 |
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Oh1 .3405 .1073 .7022 1.72 .005732 .001393 .015368 -.001402 .000243 .001285 |
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F20 .1001 .9810 .1504 .61 2.37 .004382 .004580 .013333 -.000136 .000278 .002112 |
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OH20 .1001 .9810 .1504 .39 2.37 .004382 .004580 .013333 -.000136 .000278 .002112 |
|
H .403 .104 .73 3.40 |
|
|
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| |
|
Chloromenite |
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Krivovichev S V, Filatov S K, Semenova T F, Rozhdestvenskaya I V |
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Zeitschrift fur Kristallographie 213 (1998) 645-649 |
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Crystal chemistry of inorganic compounds based on chains of oxocentered |
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tetrahedra I. Crystal structure of chloromenite, Cu9O2(SeO3)4Cl6 |
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Locality: Tolbachik volcano, Kamchatka, Russia |
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_database_code_amcsd 0011081 |
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14.170 6.262 12.999 90 113.05 90 I2/m |
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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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Cu1 .5 0 0 .0192 .0167 .0261 .0152 0 .0066 0 |
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Cu2 .3792 0 .1633 .0152 .0141 .0114 .0206 0 .0073 0 |
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Cu3 .2835 0 .5526 .0214 .0250 .0140 .0258 0 .0108 0 |
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Cu4 .1186 0 .0259 .0257 .0132 .0492 .0122 0 .0024 0 |
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Cu5 .25 -.25 .25 .0149 .0163 .0102 .0192 .0018 .0080 .0039 |
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Se1 .2516 0 .88863 .0162 .0156 .0194 .0129 0 .0048 0 |
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Se2 .03842 0 .23727 .0124 .0126 .0103 .0136 0 .0043 0 |
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O1 .2381 0 .1601 .013 .014 .006 .015 0 .000 0 |
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O2 .3761 -.2967 .2170 .021 .024 .016 .031 .005 .016 .015 |
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O3 .3115 -.307 .5713 .026 .021 .014 .044 .000 .014 .006 |
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O4 .3664 0 .0014 .025 .015 .046 .015 0 .006 0 |
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O5 .0150 0 .0980 .022 .011 .035 .016 0 .001 0 |
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Cl1 .3688 0 .4363 .0244 .0253 .0253 .0220 0 .0075 0 |
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Cl2 .4460 0 .8068 .0266 .0182 .041 .0180 0 .0044 0 |
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Cl3 .1484 0 .5968 .0431 .043 .042 .056 0 .032 0 |
|
|
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| |
|
Ludwigite |
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Brovkin A A, Rozhdestvenskaya I V, Rykova E A |
| |
Crystallography Reports 47 (2002) 412-414 |
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Cation distribution in the structure of titanium-containing ludwigite |
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Note: to be the mineral azoproite, Ti+Mg must be greater than Fe3+ in M4 site |
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Note: Uiso values have been divided by 100 |
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Locality: Tazheran massif |
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_database_code_amcsd 0018467 |
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9.260 12.294 3.0236 90 90 90 Pbam |
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atom x y z occ Uiso |
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MgM1 0 0 .5 .0062 |
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MgM2 .0012 .28057 .5 .0057 |
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Fe2+M3 .5 0 0 .324 .0041 |
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MgM3 .5 0 0 .676 .0041 |
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Fe3+M4 .23823 .11540 0 .47 .00676 |
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Ti4+M4 .23823 .11540 0 .21 .00676 |
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MgM4 .23823 .11540 0 .15 .00676 |
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AlM4 .23823 .11540 0 .10 .00676 |
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Fe2+M4 .23823 .11540 0 .07 .00676 |
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B .2746 .3602 0 .0059 |
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O1 .3499 .4571 0 .0065 |
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O2 .1095 .1429 .5 .0084 |
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O3 .1244 .3581 0 .0072 |
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O4 .3838 .0762 .5 .0095 |
|
O5 .3497 .2624 0 .0069 |
|
|
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| |
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Paratsepinite-Na |
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Organova N I, Krivovichev S V, Shlyukova Z V, Zadov A E, Rozhdestvenskaya I V, |
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Ivanova T I |
| |
Crystallography Reports 49 (2004) 946-952 |
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Structure of new mineral paratsepinite-Na and its place in the labuntsovite |
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group |
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Locality: Khibiny massif, Mt Khibinpakhchorr, Russia |
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_database_code_amcsd 0012388 |
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14.596 14.249 15.852 90 117.270 90 C2/m |
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atom x y z occ Uiso |
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K1 .5 .3194 .5 .2 .154 |
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BaK1 .5 .3194 .5 .05 .154 |
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K2 0 .6136 0 .2 .148 |
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SrK2 0 .6136 0 .2 .148 |
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Na1 .2511 0 .2532 .2 .026 |
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Na2 -.0327 .8701 -.0574 .6 .185 |
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Sr1 .7490 .5 .7485 .2 .0168 |
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CaSr1 .7490 .5 .7485 .2 .0168 |
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Sr2 .4667 .1232 .4366 .1 .199 |
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CaSr2 .4667 .1232 .4366 .1 .199 |
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Ti1 .2497 .73996 .2502 .6 .0271 |
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NbTi1 .2497 .73996 .2502 .4 .0271 |
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Ti2 .5000 .2500 .2503 .6 .0277 |
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NbTi2 .5000 .2500 .2503 .4 .0277 |
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Si1 .6937 .3892 .3823 .0139 |
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Si2 .3051 .1114 .1174 .0149 |
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Si3 .6953 .3886 .8957 .0136 |
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Si4 .8055 .3882 .6043 .0159 |
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O1 .4011 .2607 .3015 .022 |
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O2 .6716 .5 .8829 .030 |
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O3 .7420 .3597 .6587 .025 |
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O4 .7354 .3630 .4932 .028 |
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O5 .8263 .5 .6128 .033 |
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O6 .5745 .3588 .3281 .028 |
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O7 .0988 .7411 .1983 .0148 |
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O8 .5871 .3340 .8566 .028 |
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O9 .9136 .3350 .6441 .025 |
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O10 .7642 .3626 .0074 .035 |
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O11 .7635 .3357 .3442 .020 |
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O12 .7600 .3612 .8399 .018 |
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O13 .2361 .1655 .1559 .023 |
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O14 .4242 .1404 .1744 .025 |
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O15 .2913 0 .1282 .028 |
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O16 .7038 .5 .3684 .037 |
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Wat1 .561 .5 .665 .063 |
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Wat2 .930 .5 .830 .051 |
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Wat3 .074 0 .151 .147 |
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Wat4 .0716 .5 .6540 .3 .107 |
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Sr4 .0716 .5 .6540 .2 .107 |
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Wat5 .4099 .2587 .4964 .020 |
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Wat6 -.0889 .7435 -.0033 .0194 |
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Fluor-liddicoatite |
| |
Rozhdestvenskaya I V, Bronzova Y M, Frank-Kamenetskaya O V |
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Zolotarev A A, Kuznetsova L G, Bannova I I |
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Crystallography Reports 53 (2008) 223-227 |
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Refinement of the crystal structure of calcium-lithium-aluminum tourmaline |
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from the pegmatite vein in the Sangilen Upland (Tuva Republic) |
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Locality: Sangilen Upland, Tuva Republic |
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_database_code_amcsd 0012397 |
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15.894 15.894 7.115 90 90 120 R3m |
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atom x y z occ Uiso |
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CaX 0 0 .2289 .62 .0130 |
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NaX 0 0 .2289 .32 .0130 |
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AlY .12379 .06190 .6319 .36 .0044 |
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LiY .12379 .06190 .6319 .33 .0044 |
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FeY .12379 .06190 .6319 .22 .0044 |
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MgY .12379 .06190 .6319 .08 .0044 |
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TiY .12379 .06190 .6319 .01 .0044 |
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AlZ .29735 .26050 .6113 .0052 |
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SiT .19223 .19026 0 .0044 |
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B .1094 .2188 .4533 .0058 |
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FO1 0 0 .7861 .84 .0330 |
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OH11 .0329 .0165 .797 .05 .0100 |
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O2 .0600 .1200 .4784 .0151 |
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O3 .2702 .1351 .5097 .0084 |
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O4 .0921 .1842 .0727 .0087 |
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O5 .1840 .0920 .0947 .0087 |
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O6 .1968 .1868 .7754 .0067 |
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O7 .2859 .2857 .0813 .0060 |
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O8 .2097 .2702 .4408 .0069 |
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H .252 .126 .415 .76 .0400 |
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|
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|
Ponomarevite |
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Semenova T F, Rozhdestvenskaya I V, Filatov S K, Verasova L P |
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Doklady Akademii Nauk SSSR 304 (1989) 427-430 |
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Crystal structure of a new mineral ponomarevite, K4Cu4OCl10 |
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Locality: the main Tolbachik fissure eruption (1975-76), Kamchatka |
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_database_code_amcsd 0012479 |
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14.740 14.900 8.948 90 104.79 90 C2/c |
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atom x y z Biso |
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Cul .43862 .29086 .36773 171 |
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Cu2 .40822 .14100 .11418 196 |
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K1 .34083 .12926 .62424 280 |
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K2 .13154 .07278 .14001 259 |
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Cl1 .5 .41468 .25 274 |
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Cl2 .05220 .27569 .08479 250 |
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Cl3 .30406 .20443 .27378 275 |
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Cl4 .29454 .05970 -.04216 258 |
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Cl5 .37874 .38144 .51880 261 |
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Cl6 .5 .01969 .25 346 |
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O .5 .21591 .25 154 |
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|
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Tsepinite-Na |
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Rastsvetaeva R K, Organova N I, Rozhdestvenskaya I V, Shlyukova Z V, Chukanov N V |
| |
Doklady Chemistry 371 (2000) 52-56 |
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Crystal structure of oxonium mineral of the nenadkevichite-labuntsovite group |
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from Khibiny massif |
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Locality: Khibinpakhchorr mountain, Khibiny massif, Kola Peninsula, Russia |
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_database_code_amcsd 0012504 |
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14.604 14.274 7.933 90 117.40 90 Cm |
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atom x y z occ Biso |
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Na1 .770 0 .475 .47 5.3 |
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Na2 .275 0 .485 .62 6.2 |
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K .082 0 .301 .38 5.7 |
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Wat .082 0 .301 .22 5.7 |
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Ba .892 0 .631 .08 3.2 |
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Sr .015 0 .495 .20 4.2 |
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Fe .015 0 .495 .02 4.2 |
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TiM1 .0097 .7643 .4915 .7 2.3 |
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NbM1 .0097 .7643 .4915 .3 2.3 |
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NbM2 .7624 .7487 .4868 .6 3.1 |
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TiM2 .7624 .7487 .4868 .4 3.1 |
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Si1 .2170 .8896 .7800 1.9 |
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Si2 .6982 .8897 .7498 1.3 |
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Si3 .8108 .8901 .1926 1.2 |
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Si4 .3277 .8896 .2265 1.7 |
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OH31 .507 .809 .985 .32 7.8 |
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KOH31 .507 .809 .985 .03 7.8 |
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OH32 -.008 .821 .001 .26 9.8 |
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OH33 .096 .7601 -.016 .39 8.7 |
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O1 .9164 .7581 .589 1.4 |
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O2 .9306 .8642 .306 2.9 |
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O3 .260 .865 .326 3.9 |
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O4 .2745 .8260 .698 4.5 |
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O5 .4402 .8295 .303 2.0 |
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O6 .3615 0 .252 2.1 |
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O7 .2569 .877 -.002 4.4 |
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O8 .2241 0 .752 3.5 |
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O9 .1182 .7682 .383 3.0 |
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O10 .0941 .8647 .660 2.6 |
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O11 .7623 .8593 .630 .7 |
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O12 .7409 .8352 .270 1.1 |
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O13 .5965 .8304 .683 2.2 |
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O14 .6791 0 .734 2.0 |
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O15 .7733 .8644 .972 1.7 |
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O16 .779 0 .195 3.3 |
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Wat1 .445 0 .691 3.2 |
|
Wat2 .023 0 .057 .37 8.7 |
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Wat3 .552 0 .171 .71 9.9 |
|
Wat4 -.021 0 .783 .20 7.5 |
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|
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|
| |
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Canasite |
|
Rastsvetaeva R K, Rozenberg K A, Khomyakov A P, Rozhdestvenskaya I V |
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Doklady Chemistry 391 (2003) 177-180 |
|
Crystal structure of F-canasite |
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Locality: Khibiny alkaline massif, Kola Peninsula, Russia |
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_database_code_amcsd 0012509 |
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18.846 7.242 12.650 90 111.84 90 Cm |
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atom x y z occ Uiso |
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K1 .1570 0 .4988 .028 |
|
K2 .3422 .5 .4997 .030 |
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K3a -.0016 .5 .505 .76 .045 |
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K3b .511 0 .558 .24 .07 |
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Ca1 .2456 .5 -.0032 .85 .0130 |
|
Mn1 .2456 .5 -.0032 .15 .0130 |
|
Ca2 .1608 .2475 .1552 .875 .0066 |
|
Mn2 .1608 .2475 .1552 .125 .0066 |
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Ca3 .0002 .5 -.0005 .0161 |
|
NaM .3321 .2490 .8418 .5 .0127 |
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CaM .3321 .2490 .8418 .5 .0127 |
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Na1 0 0 0 .0051 |
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Na2 .2498 0 .0047 .010 |
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Si1 .0173 .2382 .2474 .0223 |
|
Si2 .1433 .2286 .7520 .0175 |
|
Si3 .1361 .5 .3679 .003 |
|
Si4 .2016 .5 .6309 .0017 |
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Si5 .3543 .2871 .2490 .0082 |
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Si6 .2931 0 .3671 .017 |
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Si7 .3599 0 .6318 .015 |
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Si8 .4798 .2869 .7513 .010 |
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O1 .0299 .253 .1332 .010 |
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O2 .0807 .322 .3546 .009 |
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O3 .2009 0 .2826 .025 |
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O4 .1979 .5 .4977 .015 |
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O5 .1517 .3142 .6409 .005 |
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O6 .0606 .2881 .7529 .015 |
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O7 .2835 .257 .1302 .004 |
|
O8 .2160 .246 .8606 .029 |
|
O9 .4307 .228 .2384 .028 |
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O10 .3435 .175 .3563 .028 |
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O11 .3281 0 .4969 .023 |
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O12 .3069 0 .7136 .019 |
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O13 .4151 .1787 .6400 .021 |
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O14 .4634 .247 .8550 .018 |
|
O15 .1774 .5 .2806 .014 |
|
O16 .2858 .5 .711 .023 |
|
O17 .0273 0 .2865 .006 |
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O18 .1316 0 .7089 .005 |
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O19 .3655 .5 .2892 .026 |
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O20 .4697 .5 .7067 .023 |
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F1 .1324 0 .0286 .014 |
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F2 .3674 0 .9669 .025 |
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F .3590 .5 .958 .75 .028 |
|
OH .3590 .5 .958 .25 .028 |
|
OH1 .1273 .5 .0242 .024 |
|
Wat -.003 0 .502 .026 |
|
|
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|
| |
|
Fenaksite |
|
Rozhdestvenskaya I V, Bannova I I, Nikishova L V, Soboleva T V |
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Doklady Earth Sciences 398 (2004) 1029-1033 |
|
The crystal structure of fenaksite K2Na2Fe2Si8O20 |
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Locality: synthetic |
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_database_code_amcsd 0012511 |
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8.142 9.954 6.983 100.21 114.13 105.87 P-1 |
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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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K .20125 .00942 .34106 .0209 .0144 .0211 .0267 .00604 .00859 .0108 |
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Na .1435 .41038 .6660 .0229 .0414 .0122 .0146 .0061 .0153 .0058 |
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Fe .10795 .40673 .15634 .00999 .01053 .00853 .01067 .00341 .00556 .00201 |
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Si1 .35852 .72997 .12574 .00796 .0086 .0084 .0071 .00258 .00432 .00301 |
|
Si2 .35887 .72840 .55640 .00859 .0097 .0086 .0066 .00238 .00415 .00198 |
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Si3 .17367 .86816 .79338 .00833 .0102 .0060 .0089 .00332 .00454 .00243 |
|
Si4 .69635 .78618 .03015 .00750 .0080 .0063 .0086 .00310 .00425 .00228 |
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O1 .5496 .7112 .1197 .0165 .0159 .0206 .0249 .0104 .0156 .0141 |
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O2 .3257 .86531 .0326 .0131 .0150 .0100 .0113 .0040 .0037 .0051 |
|
O3 .4215 .7940 .3874 .0140 .0165 .0141 .0076 .0002 .0069 .0021 |
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O4 .1697 .58196 .9953 .0114 .0104 .0084 .0125 .0025 .0040 .0028 |
|
O5 .2184 .5602 .4568 .0178 .0245 .0094 .0122 .0017 .0090 .0005 |
|
O6 .4331 .2302 .2272 .0171 .0138 .0256 .0091 .0073 .0032 .0058 |
|
O7 .7464 .1660 .3816 .0172 .0235 .0226 .0159 .0155 .0137 .0089 |
|
O8 .0438 .2395 .2994 .0154 .0117 .0120 .0190 .0012 .0056 .0071 |
|
O9 .8101 .96193 .1744 .0166 .0156 .0062 .0199 .0043 .0024 .0012 |
|
O10 .8553 .71690 .0685 .0124 .0128 .0121 .0153 .0080 .0077 .0039 |
|
|
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| |
|
Colusite |
|
Frank-Kamenetskaya O V, Rozhdestvenskaya I V, Yanulova L A |
| |
Journal of Structural Chemistry 43 (2002) 89-100 |
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New data on the crystal structures of colusites and arsenosulvanites |
|
Locality: Pai-Khoi, Arkhangelsk region |
|
Sample: 1 |
|
_database_code_amcsd 0014060 |
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10.527 10.527 10.527 90 90 90 P-43n |
|
atom x y z occ Uiso |
|
CuT'1 0 0 0 .90 .0090 |
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CuT2 .25 0 .5 .91 .0131 |
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CuT3 .2603 0 0 .0106 |
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CuT4 .2577 .2577 .2577 .73 .0061 |
|
VT1 .25 .5 0 .07 .007 |
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VT'2 0 0 .5 .3 .016 |
|
AsT1 .25 .5 0 .93 .0070 |
|
S1 .1251 .1251 .1251 .0079 |
|
S2 .1213 .3678 .3795 .0089 |
|
|
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|
| |
|
Colusite |
|
Frank-Kamenetskaya O V, Rozhdestvenskaya I V, Yanulova L A |
| |
Journal of Structural Chemistry 43 (2002) 89-100 |
|
New data on the crystal structures of colusites and arsenosulvanites |
|
Locality: Butte, Montana, USA |
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Sample: 2 |
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_database_code_amcsd 0014061 |
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10.600 10.600 10.600 90 90 90 P-43n |
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atom x y z occ Uiso |
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CuT'1 0 0 0 .75 .002 |
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CuT2 .25 0 .5 .92 .022 |
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CuT3 .2569 0 0 .022 |
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CuT4 .2498 .2498 .2498 .79 .0172 |
|
VT'2 0 0 .5 .3 .090 |
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AsT1 .25 .5 0 .7 .017 |
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SbT1 .25 .5 0 .08 .017 |
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SnT1 .25 .5 0 .02 .017 |
|
GeT1 .25 .5 0 .2 .017 |
|
S1 .1223 .1223 .1223 .0200 |
|
S2 .1186 .3676 .3764 .0070 |
|
|
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|
| |
|
Colusite |
|
Frank-Kamenetskaya O V, Rozhdestvenskaya I V, Yanulova L A |
| |
Journal of Structural Chemistry 43 (2002) 89-100 |
|
New data on the crystal structures of colusites and arsenosulvanites |
|
Locality: Kafan, Mongolia |
|
Sample: 3 |
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_database_code_amcsd 0014062 |
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10.653 10.653 10.653 90 90 90 P-43n |
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atom x y z occ Uiso |
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CuT2 .25 0 .5 .017 |
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CuT3 .2577 0 0 .016 |
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CuT4 .2483 .2483 .2483 .98 .019 |
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VT'1 0 0 0 .009 |
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AsT1 .25 .5 0 .6 .009 |
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SbT1 .25 .5 0 .1 .009 |
|
SnT1 .25 .5 0 .3 .009 |
|
S1 .1168 .1168 .1168 .019 |
|
S2 .1228 .3700 .3726 .011 |
|
|
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|
Volborthite |
|
Kashaev A A, Rozhdestvenskaya I V, Bannova I I, Sapozhnikov A N, Glebova O D |
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Journal of Structural Chemistry 49 (2008) 708-711 |
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Balance, uniformity, and asymmetry of the structure of volborthite |
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Cu3(OH)2(V2O7)*2H2O |
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Locality: not given |
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_database_code_amcsd 0018692 |
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10.646 5.867 14.432 90 95.19 90 Ia |
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atom x y z Uiso |
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Cu1 0 .7492 0 .0076 |
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Cu2 .24954 0 .49886 .0063 |
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Cu3 .24380 .4905 .50135 .0088 |
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V1 .00232 .2738 .87181 .0061 |
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V2 .49457 .7720 .12562 .0061 |
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O1 .5705 .0098 .0878 .0087 |
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O2 -.0678 .5021 .9140 .0140 |
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O3 .3389 .7459 .5761 .0066 |
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O4 .1558 .2439 .4252 .0133 |
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O5 .0772 .4606 .0997 .0136 |
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O6 .4262 .9532 .8983 .0114 |
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O7 .5011 .7960 .2483 .0195 |
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O-H1 .1585 .7517 .9391 .0098 |
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O-H2 .3438 .2534 .0561 .0046 |
|
OW1 .3193 .2295 .7375 .032 |
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OW2 .1688 .7522 .2586 .050 |
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H1 .661 .247 .379 .017 |
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H2 .352 .242 .138 .018 |
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H3 .857 .848 .289 .084 |
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H4 .808 .865 .781 .038 |
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H5 .625 .167 .201 .063 |
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H6 .170 .620 .215 |
|
|
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|
NaAlGeO4 |
| |
Sandomirskii P A, Meshalkin S S, Rozhdestvenskaya I V, Dem'yanets L N, Uvarova T G |
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Kristallografiya 31 (1986) 522-527 |
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Crystal structures of the D-phase of K(AlGeO4) and the C-phase of Na(AlGeO4) |
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Locality: synthetic |
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Note: y coordinate of Na2 changed from .03954 to .08954 to match reported bond lengths |
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Note: z coordinate of O8 changed from .05135 to .15135 to match reported bond lengths |
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Note: y coordinate of O11 changed from .04154 to .05154 to match reported bond lengths |
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_database_code_amcsd 0014187 |
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8.783 15.432 8.252 90 90 90.09 P2_1/n |
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atom x y z Biso |
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Na1 .25531 .25353 .46254 1.91 |
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Na2 .73105 .08954 .46922 1.24 |
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Na3 .77962 .06527 .02338 1.19 |
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Al1 .92196 .23690 .17060 .50 |
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Al2 .39989 .42299 .17021 .47 |
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Al3 .44119 .09221 .16652 .50 |
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Ge1 .58037 .26662 .28328 .38 |
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Ge2 .06246 .40924 .27829 .36 |
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Ge3 .10972 .07934 .28352 .36 |
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O1 .43076 .19316 .26141 .73 |
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O2 .07328 .19024 .27779 .74 |
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O3 .24970 .37175 .27321 .74 |
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O4 .74795 .20887 .25836 .87 |
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O5 .94522 .02139 .23423 .86 |
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O6 .56447 .02001 .26608 .76 |
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O7 .55865 .35462 .15280 .66 |
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O8 .25572 .05153 .15135 .72 |
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O9 .94850 .34863 .14754 .75 |
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O10 .57065 .3099 .47749 1.05 |
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O11 .16886 .05154 .47758 .86 |
|
O12 .98646 .3941 .47068 .83 |
|
|
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| |
|
KAlGeO4 |
| |
Sandomirskii P A, Meshalkin S S, Rozhdestvenskaya I V, Dem'yanets L N, Uvarova T G |
| |
Kristallografiya 31 (1986) 522-527 |
|
Crystal structures of the D-phase of K(AlGeO4) and the C-phase of Na(AlGeO4) |
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Locality: synthetic |
|
Note: x coordinate of O34 changed from .2264 to .2864 to match reported bond lengths |
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Note: z coordinate of O23 changed from .2859 to .2598 to match reported bond lengths |
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Note: y coordinate of O31 changed from .5328 to .5388 to match reported bond lengths |
|
_database_code_amcsd 0014188 |
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18.429 18.429 8.599 90 90 120 P6_3 |
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atom x y z Biso |
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K1 0 0 .0022 1.1 |
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K2 .3333 .6667 .9816 .92 |
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K3 .3333 .6667 .4817 1.11 |
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K4 .4773 .4731 .4947 1.26 |
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K5 .3318 .1476 .9890 1.11 |
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K6 .3342 .1974 .4907 1.11 |
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Al1 .1598 .1710 .1700 .43 |
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Al2 .3311 .3305 .79097 .28 |
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Al3 .3243 .4997 .1900 .27 |
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Al4 .1638 .5100 .6911 .39 |
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Ge1 .1558 .1679 .7826 .15 |
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Ge2 .3351 .3347 .1823 .26 |
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Ge3 .3214 .4954 .8053 .22 |
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Ge4 .1640 .5055 .3041 .20 |
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O11 .0947 .1937 .6676 .6 |
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O12 .1277 .0626 .7719 .8 |
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O13 .2593 .2298 .7237 .7 |
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O14 .1413 .1893 .9775 .9 |
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O21 .4061 .3070 .2600 .7 |
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O22 .3669 .4368 .2444 .6 |
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O23 .2360 .2659 .2598 .9 |
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O24 .3350 .3257 .9904 1.6 |
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O31 .2704 .5388 .7108 .3 |
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O32 .4288 .5643 .8023 .8 |
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O33 .3002 .4004 .7258 .8 |
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O34 .2864 .4796 .0025 1.2 |
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O41 .2374 .4719 .3078 1.0 |
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O42 .2059 .5999 .2082 .6 |
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O43 .0719 .4302 .2182 .8 |
|
O44 .1458 .5249 .4982 .7 |
|
|
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|
| |
|
Sophiite |
|
Semenova T F, Rozhdestvenskaya I V, Filatov S K, Vergasova L P |
|
Mineralogical Magazine 56 (1992) 241-245 |
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Crystal structure and physical properties of sophiite, Zn2(SeO3)Cl2, a new mineral |
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Locality: Tolbachik Main Fracture Eruption, Kamchatka, Russia |
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Note: y(Zn2) corrected |
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_database_code_amcsd 0014495 |
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10.251 15.223 7.666 90 90 90 Pccn |
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atom x y z Biso B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Zn1 .4942 .3850 .3493 1.71 .003973 .001985 .006892 -.000192 .000382 -.000857 |
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Zn2 .7234 .4691 .1016 1.84 .002736 .003333 .005445 .000801 -.000350 -.000407 |
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Se .4636 .5909 .2241 1.22 .002450 .001413 .005658 -.000032 .000445 -.000021 |
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Cl1 .2845 .3778 .4320 2.13 .003569 .002158 .012337 -.000481 .001273 .000643 |
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Cl2 .5910 .2976 .1599 2.87 .009754 .002265 .010210 .001282 .002227 -.000643 |
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O1 .4098 .5863 .4320 1.4 .002379 .002589 .003829 -.000481 .000954 -.000643 |
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O2 .5473 .4947 .2097 1.5 .001665 .001726 .008934 .000320 .002227 .000214 |
|
O3 .3164 .5575 .1476 1.4 .003093 .002050 .004254 .000801 .002227 -.000214 |
|
|
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|
| |
|
Klyuchevskite |
|
Gorskaya M G, Filatov S K, Rozhdestvenskaya I V, Vergasova L P |
|
Mineralogical Magazine 56 (1992) 411-416 |
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The crystal structure of klyuchevskite, K3Cu3(Fe,Al)O2(SO4)4, |
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a new mineral from Kamchatka volcanic sublimates |
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Locality: Tolbachik Main Fracture Eruption, Kamchatka Peninsula, Russia |
|
_database_code_amcsd 0014497 |
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18.6670 4.94 18.405 90 101.5 90 I2 |
|
atom x y z occ Biso |
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K1 .5 .448 .5 1.47 |
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K2 0 .464 .5 1.69 |
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K3 .37 .503 .746 1.5 |
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K4 .429 -.019 .28 1.88 |
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Cu1 .186 0 .535 1.5 |
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Cu2 .259 .015 .41 1.2 |
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Cu3 .17 .485 .416 1.0 |
|
Fe .302 .528 .531 .82 .9 |
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Al .302 .528 .531 .18 .9 |
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S1 .184 .535 .628 1.05 |
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S2 .329 .48 .366 1.32 |
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S3 .074 -.022 .366 .91 |
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S4 .407 .02 .604 1.23 |
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O1 .173 .48 .708 1.5 |
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O2 .136 .334 .568 1.5 |
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O3 .16 .8 .608 1.5 |
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O4 .261 .521 .62 1.5 |
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O5 .35 .507 .445 1.5 |
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O6 .39 .443 .329 1.5 |
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O7 .318 .776 .356 1.5 |
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O8 .274 .233 .343 1.5 |
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O9 .005 .038 .315 1.5 |
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O10 .09 .663 .363 1.5 |
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O11 .064 .027 .445 1.5 |
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O12 .134 .178 .358 1.5 |
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O13 .478 .014 .575 1.5 |
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O14 .415 .052 .687 1.5 |
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O15 .391 .331 .586 1.5 |
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O16 .349 .841 .553 1.5 |
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O17 .232 .755 .478 1.5 |
|
O18 .226 .254 .477 1.5 |
|
|
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|
| |
|
Frankamenite |
| |
Rozhdestvenskaya I V, Nikishova L V, Lazebnik K A |
|
Mineralogical Magazine 60 (1996) 897-905 |
|
The crystal structure of frankamenite |
|
Locality: South Yukutia, Russia |
|
_database_code_amcsd 0014522 |
|
10.094 12.691 7.240 90.00 111.02 110.20 P1 |
|
atom x y z occ Biso |
|
K1 .000 .4991 .478 .87 3.4 |
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K2 .3167 .4984 .1586 1.78 |
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K3 .6847 .5018 .8410 1.77 |
|
NaM1 0 0 0 1.1 |
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CaM2 .0098 -.0025 .5078 .68 |
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NaM3 .5081 .0062 .2536 .52 .90 |
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CaM3 .5081 .0062 .2536 .48 .90 |
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NaM4 .3295 .1588 -.0831 .46 .88 |
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CaM4 .3295 .1588 -.0831 .54 .88 |
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NaM5 .6700 .8411 .5870 .3 .84 |
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CaM5 .6700 .8411 .5870 .7 .84 |
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NaM6 .4906 -.0069 .7460 .31 .94 |
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CaM6 .4906 -.0069 .7460 .69 .94 |
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NaM7 .3295 .1585 .4128 .27 .97 |
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CaM7 .3295 .1585 .4128 .73 .97 |
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NaM8 .6704 .8413 .0848 .28 .73 |
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CaM8 .6704 .8413 .0848 .72 .73 |
|
Si1 .0367 .2468 .8014 .59 |
|
Si2 .2888 .7521 .9306 .65 |
|
Si3 .2757 .3678 .6372 .61 |
|
Si4 .4078 .6312 .7031 .66 |
|
Si5 .0371 .2461 .2348 .79 |
|
Si6 .2890 .7516 .3578 .79 |
|
Si7 .9625 .7533 .1977 .71 |
|
Si8 .7110 .2483 .0690 .60 |
|
Si9 .7248 .6322 .3633 .67 |
|
Si10 .5919 .3691 .2962 .70 |
|
Si11 .9632 .7535 .7649 .61 |
|
Si12 .7116 .2481 .6420 .72 |
|
O1 .066 .1331 .780 1.2 |
|
O2 .165 .3552 .766 1.3 |
|
O3 .420 .2855 .208 1.5 |
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O4 .392 .4992 .697 1.2 |
|
O5 .310 .6425 .836 1.2 |
|
O6 .130 .7582 .782 1.3 |
|
O7 .566 .1333 .025 1.4 |
|
O8 .635 .7170 .316 1.4 |
|
O9 .053 .2829 .028 1.1 |
|
O10 .264 .7090 .132 1.2 |
|
O11 .065 .1322 .284 1.0 |
|
O12 .164 .3555 .401 1.3 |
|
O13 .310 .6434 .477 1.5 |
|
O14 .130 .7576 .349 1.6 |
|
O15 .568 .1333 .540 1.4 |
|
O16 -.066 .8668 .218 1.2 |
|
O17 .832 .6447 .232 0.9 |
|
O18 .582 .7127 .792 1.3 |
|
O19 .606 .5009 .306 1.0 |
|
O20 .688 .3561 .161 1.2 |
|
O21 .872 .2450 .220 1.7 |
|
O22 .430 .8658 .969 1.1 |
|
O23 .367 .2853 .684 1.2 |
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O24 -.054 .7172 .975 1.0 |
|
O25 .737 .2900 .870 1.1 |
|
O26 -.066 .8663 .712 0.9 |
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O27 .835 .6448 .597 1.1 |
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O28 .690 .3560 .524 1.1 |
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O29 .871 .2425 .652 1.3 |
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O30 .431 .8666 .461 1.2 |
|
OH1 .262 .0310 .630 0.6 |
|
OH2 .738 .9679 .370 1.5 |
|
F1 .275 .0381 .139 2.1 |
|
F2 .722 .9657 .859 1.8 |
|
Wat .004 .498 -.039 .78 4.0 |
|
|
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|
| |
|
Charoite |
|
Rozhdestvenskaya I V, Mugnaioli E, Czank M, Depmeier W, Kolb U, Merlino S |
| |
Mineralogical Magazine 75 (2011) 2833-2846 |
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Essential features of the polytypic charoite-96 structure compared to charoite-90 |
|
Note: This structure is polytype charoite-96 |
|
Locality: Murun massif in Yakutia, Sakha Republic, Siberia, Russia |
|
_database_code_amcsd 0018568 |
|
32.11 19.77 7.23 90 95.85 90 P2_1/m |
|
atom x y z occ Uiso |
|
Na(1) .9601 .0686 .364 .94 .031 |
|
Na(2) .9649 .0708 .845 .89 .025 |
|
Ca(1) .8773 .14569 .569 .052 |
|
Ca(2) .8731 .1464 .065 .032 |
|
Ca(3) .5411 .0442 .896 .048 |
|
Ca(4) .5413 .0434 .395 .025 |
|
Ca(5) .3514 .0663 .050 .043 |
|
Ca(6) .3481 .0697 .542 .020 |
|
K(1) .4834 .25 .605 .045 |
|
K(2) .5963 .25 .185 .092 |
|
K(3) .7364 .1201 .248 .85 .038 |
|
K(4) .3584 .25 .306 .083 |
|
K(5) .6971 .25 .761 .92 .051 |
|
K(6) .2002 .051 .189 .48 .052 |
|
Sr .3608 .25 .849 .69 .056 |
|
Si(1) .4953 .1717 .134 .026 |
|
Si(2) .4392 .0965 .383 .068 |
|
Si(3) .4413 .1030 .815 .045 |
|
Si(4) .5866 .1741 .662 .030 |
|
Si(5) .6409 .1029 .413 .045 |
|
Si(6) .6408 .1039 .987 .040 |
|
Si(7) .6966 .0578 .712 .035 |
|
Si(8) .7849 .1440 .765 .047 |
|
Si(9) .7910 .25 .050 .018 |
|
Si(10) .7941 .25 .482 .030 |
|
Si(11) .2667 .1775 .481 .052 |
|
Si(12) .2638 .1794 .041 .026 |
|
Si(13) .2558 .0671 .736 .049 |
|
Si(14) .8271 .0144 .299 .075 |
|
Si(15) .1048 .0245 .945 .026 |
|
Si(16) .1046 .0245 .392 .070 |
|
Si(17) .0561 .1051 .660 .059 |
|
Si(18) .0209 .25 .652 .016 |
|
Si(19) .9429 .25 .885 .035 |
|
Si(20) .9448 .25 .318 .073 |
|
O(1) .511 .25 .159 .080 |
|
O(2) .466 .157 .946 .035 |
|
O(3) .464 .166 .302 .041 |
|
O(4) .532 .120 .137 .060 |
|
O(5) .438 .125 .592 .078 |
|
O(6) .3908 .100 .308 .084 |
|
O(7) .472 .035 .395 .059 |
|
O(8) .393 .112 .803 .049 |
|
O(9) .466 .032 .870 .039 |
|
O(10) .571 .25 .724 .120 |
|
O(11) .6151 .163 .487 .038 |
|
O(12) .609 .163 .885 .034 |
|
O(13) .550 .119 .632 .042 |
|
O(14) .6845 .103 .538 .019 |
|
O(15) .649 .132 .205 .041 |
|
O(16) .616 .033 .386 .064 |
|
O(17) .685 .091 .894 .062 |
|
O(18) .613 .040 .948 .064 |
|
O(19) .7473 .081 .736 .017 |
|
O(20) .306 .025 .272 .066 |
|
O(21) .776 .183 .565 .037 |
|
O(22) .7713 .184 .939 .036 |
|
O(23) .834 .116 .777 .088 |
|
O(24) .777 .25 .264 .080 |
|
O(25) .841 .25 .073 .063 |
|
O(26) .844 .25 .537 .020 |
|
O(27) .249 .25 .516 .024 |
|
O(28) .242 .113 .553 .056 |
|
O(29) .249 .171 .248 .075 |
|
O(30) .313 .176 .518 .045 |
|
O(31) .246 .25 .941 .081 |
|
O(32) .251 .125 .890 .093 |
|
O(33) .313 .187 .030 .035 |
|
O(34) .221 .009 .745 .046 |
|
O(35) .300 .031 .765 .095 |
|
O(36) .150 .032 .851 .058 |
|
O(37) .147 .012 .516 .034 |
|
O(38) .836 .098 .298 .062 |
|
O(39) .082 .086 .843 .077 |
|
O(40) .111 .043 .172 .082 |
|
O(41) .920 .044 .079 .060 |
|
O(42) .915 .045 .607 .049 |
|
O(43) .081 .089 .476 .039 |
|
O(44) .0519 .186 .628 .033 |
|
O(45) .014 .058 .634 .064 |
|
O(46) .987 .25 .795 .036 |
|
O(47) .980 .25 .492 .080 |
|
O(48) .958 .25 .107 .130 |
|
O(49) .925 .176 .841 .061 |
|
O(50) .920 .176 .334 .088 |
|
OH .007 .047 .143 .5 .092 |
|
F .007 .047 .143 .5 .092 |
|
Wat .697 .25 .261 .41 .180 |
|
|
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|
| |
|
Yafsoanite |
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Rozhdestvenskaya I V, Zajakina N V, Kim A A |
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Mineralogiceskij Zhurnal 6 (1984) 75-79 |
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Crystal structure of a zinc calcium tellurate - yafsoanite |
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_database_code_amcsd 0014606 |
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12.621 12.621 12.621 90 90 90 I4_132 |
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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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Zn .24057 .00943 .125 .87 .77 .000910 .000910 .002480 -.000173 0 0 |
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Pb .24057 .00943 .125 .09 .77 .000910 .000910 .002480 -.000173 0 0 |
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Te .24057 .00943 .125 .02 .77 .000910 .000910 .002480 -.000173 0 0 |
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Ca .2525 .5025 .125 .88 .63 .000518 .000518 .000926 .001679 0 0 |
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Pb .2525 .5025 .125 .08 .63 .000518 .000518 .000926 .001679 0 0 |
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Te .2525 .5025 .125 .01 .63 .000518 .000518 .000926 .001679 0 0 |
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Te .00443 .00443 .00443 .70 |
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O1 .1398 -.0385 -.0260 .89 .000392 .002715 .000879 -.000753 -.000628 .000251 |
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O2 .8575 .0588 .0314 1.16 .001538 .002103 .001695 .000769 .000016 .000392 |
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Cu10Zn2Sb4S13 |
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Rozhdestvenskaya I V, Zayakina N V, Samusikov V P |
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Mineralogiceskij Zhurnal 15 (1993) 9-17 |
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Crystal structure features of minerals from a series of |
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tetrahedrite-freibergite |
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Sample: 1 |
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_database_code_amcsd 0014607 |
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10.382 10.382 10.382 90 90 90 I-43m |
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atom x y z occ Biso |
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CuM2 .2163 0 0 .97 4.37 |
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AgM2 .2163 0 0 .01 4.37 |
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CuM1 .25 .5 0 .68 1.27 |
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ZnM1 .25 .5 0 .31 1.27 |
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FeM1 .25 .5 0 .01 1.27 |
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Sb .2681 .2681 .2681 .97 1.10 |
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S1 .1160 .1160 .3612 1.00 |
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S2 0 0 0 1.6 |
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Cu10Zn2Sb4S13 |
| |
Rozhdestvenskaya I V, Zayakina N V, Samusikov V P |
| |
Mineralogiceskij Zhurnal 15 (1993) 9-17 |
|
Crystal structure features of minerals from a series of |
|
tetrahedrite-freibergite |
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Sample: 2 |
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_database_code_amcsd 0014608 |
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10.529 10.529 10.529 90 90 90 I-43m |
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atom x y z occ Biso |
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CuM2 .2154 0 0 .52 4.62 |
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AgM2 .2154 0 0 .48 4.62 |
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CuM1 .25 .5 0 .65 1.38 |
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ZnM1 .25 .5 0 .21 1.38 |
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FeM1 .25 .5 0 .14 1.38 |
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Sb .2682 .2682 .2682 1.23 |
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S1 .1203 .1203 .3658 1.20 |
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S2 0 0 0 8.8 |
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|
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Freibergite |
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Rozhdestvenskaya I V, Zayakina N V, Samusikov V P |
| |
Mineralogiceskij Zhurnal 15 (1993) 9-17 |
|
Crystal structure features of minerals from a series of |
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tetrahedrite-freibergite |
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Sample: 3 |
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_database_code_amcsd 0014609 |
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10.576 10.576 10.576 90 90 90 I-43m |
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atom x y z occ Biso |
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AgM2 .2126 0 0 .59 4.86 |
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CuM2 .2126 0 0 .41 4.86 |
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CuM1 .25 .5 0 .64 2.36 |
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ZnM1 .25 .5 0 .24 2.36 |
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FeM1 .25 .5 0 .12 2.36 |
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Sb .2687 .2687 .2687 1.46 |
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S1 .1210 .1210 .3661 1.26 |
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S2 0 0 0 8.5 |
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|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
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Freibergite |
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Rozhdestvenskaya I V, Zayakina N V, Samusikov V P |
| |
Mineralogiceskij Zhurnal 15 (1993) 9-17 |
|
Crystal structure features of minerals from a series of |
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tetrahedrite-freibergite |
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Sample: 4 |
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_database_code_amcsd 0014610 |
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10.492 10.492 10.492 90 90 90 I-43m |
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atom x y z occ Biso |
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AgM2 .1919 0 0 2.16 |
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CuM1 .25 .5 0 .7 1.36 |
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ZnM1 .25 .5 0 .1 1.36 |
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FeM1 .25 .5 0 .2 1.36 |
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Sb .2700 .2700 .2700 .88 |
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S1 .1202 .1202 .3654 .90 |
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S2 0 0 0 .01 3.8 |
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| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
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