American Mineralogist Crystal Structure Database

28 matching records for this search.

Jaffeite
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Yamnova N A, Sarp K, Egorov-Tismenko Y K, Pushcharovskii D Y
 
Crystallography Reports 38 (1993) 464-467
Crystal structure of jaffeite
Locality: metamorphic rocks, Kombat region, Namibia
_database_code_amcsd 0012342
10.035 10.035 7.499 90 90 120 P3
atom     x     y      z Biso
Ca1  .6689 .0455 -.0121  .07
Ca2  .6665 .0426  .4987  1.0
Ca3  .0492 .3886  .2413   .7
Ca4  .0397 .3738  .7431  1.5
Si1    2/3   1/3  .7106  .70
Si2    2/3   1/3  .2658 1.23
Si3    1/3   2/3  .0246  .61
Si4    1/3   2/3  .4609  .19
O1     2/3   1/3   .500  3.1
O2     1/3   2/3   .254  2.3
O3   .5960  .147   .229   .9
O4   .5910 .1475   .765  1.3
O5   .1592 .5556  -.023   .5
O6   .1564 .5594   .519  1.0
Oh7  .2229 .3028   .256   .5
Oh8  .2087 .2681   .742  1.8
Oh9  .9278 .2062   .003   .8
Oh10 .9278 .2072  .4933  1.1
H1    .152  .158   .733  4.5
H2    .158  .004   .003  4.5
H3    .167  .014   .506  4.5
H4    .148  .161   .231  4.5
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Studenitsite
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Yamnova N A, Egorov-Tismenko Y K, Pushcharovskii D Y, Malinko S V, Dorokhova G I
 
Crystallography Reports 38 (1993) 749-752
Crystal structure of a new natural Na,Ca-hydroborate NaCa2[B9O14(OH)4]*2H2O
Locality: volcanic ash deposit, near Belgrade, Yugoslavia
_database_code_amcsd 0012343
11.503 10.53 12.58 90 90 99.48 P2_1/b
atom      x      y      z Biso
Na    .5116  .9772  .1400 1.70
Ca1  .12868 .46906 .12912  .67
Ca2  .65432 .63452 .10010  .54
B1    .9365  .6585  .0861  .69
B2    .5695  .8145  .4313  .60
B3    .8876  .8187  .2187  .67
B4    .9475  .1739  .0212  .96
B5    .5008  .2283  .2393  .53
B6    .3906  .0966  .3796  .52
B7    .9086  .2041  .8301  .72
B8    .3112  .1061  .7287  .61
B9    .2943  .2569  .2902  .70
O1    .6084  .7987  .2141  .57
O2    .4014  .3068  .2490  .78
O3    .8105  .8688  .2814  .84
O4    .4576  .1756  .4640  .77
O5    .2818  .6498  .1470  .88
O6    .6458  .4080  .1182  .72
O7    .4695  .6038  .2101  .52
O8    .5146  .2090  .1235  .81
Oh9   .3499  .9626  .4144  .75
O10   .0412  .1619  .3493  .80
O11   .0365  .7775  .4802  .94
O12   .1991  .3158  .2666  .92
Oh13  .8824  .0290  .4430 1.07
O14   .0062  .8582  .2344  .75
Oh15  .6941  .0246  .2258  .87
O16   .8506  .7266  .1427  .88
O17   .8840  .1349  .9326 1.10
Ow18  .2847  .1946  .0307 1.90
Oh19  .9188  .1049  .1142 1.62
Ow20  .6479  .0563  .9783 2.23
H1     .138   .014   .603  4.3
H2     .765   .054   .186  3.1
H3     .721   .078   .967  5.2
H4     .628   .090   .630  5.3
H5     .978   .132   .167  6.7
H6     .216   .144   .031  7.3
H7     .359   .931   .953 14.7
H8     .344   .168   .060  8.3
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Jarandolite
 
Yamnova N A, Egorov-Tismenko Y K, Malinko S V, Pushcharovskii D Y, Dorokhova G I
 
Crystallography Reports 39 (1994) 991-993
Crystal structure of a new natural calcium hydroborate Ca[B3O4(OH)3]
Locality: Belgrade, Serbia, Yugoslavia
_database_code_amcsd 0012346
8.386 8.142 7.249 90 98.33 90 P2_1/a
atom      x      y      z Biso
Ca   .88831 .20828 .07616  .68
B1    .6681  .0390  .3110  .56
B2    .1132  .1480  .7794  .62
B3    .2169  .1918  .4853  .63
Oh1   .6183  .2230  .9246  .72
O2    .2546  .0447  .8317  .64
O3    .7406  .2073  .3394  .77
Oh4   .4944  .0555  .2452  .70
Oh5   .9640  .0463  .7963  .89
O6    .1050  .2244  .5980  .87
O7    .3073  .0505  .5092  .71
H1     .435   .059   .334  2.7
H2     .897   .040   .699  3.7
H3     .586   .126   .870  7.0
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Intersilite
 
Yamnova N A, Egorov-Tismenko Y K, Khomyakov A P
 
Crystallography Reports 41 (1996) 239-244
Crystal structure of a new natural (Na,Mn,Ti)-phyllosilicate
Locality: Aluaiv, Lovozero alkaline massif, Kola peninsula, Russia
_database_code_amcsd 0012349
13.033 18.717 12.264 90 99.62 90 I2/m
atom      x     y     z occ Biso
Mn       .5 .5859     0 .94 1.02
Fe       .5 .5859     0 .04 1.02
Ca       .5 .5859     0 .02 1.02
Ti        0 .0842     0 .75 2.21
Nb        0 .0842     0 .25 2.21
Si1   .2299 .0818 .1436      .72
Si2   .6973 .4179 .2005      .52
Si3   .7188 .6853 .0202      .62
Si4   .1745 .3084 .1869     1.73
Si5   .7929 .1602 .0741      .66
Na1       0 .2581     0      2.8
Na2   .0309 .1695 .2567      1.6
Na3   .9745     0 .7478      1.4
Na4      .5 .2283     0      4.0
Na5   .6929     0 .5554 .25  6.3
K5    .6929     0 .5554 .25  6.3
Na6   .6253     0 .0634 .55  4.3
K6    .6253     0 .0634 .20  4.3
OH1   .9292     0 .0631      1.9
O2    .2744     0 .1452      1.4
Wat3   .913     0  .542      3.3
O4    .1086 .0866 .1441      1.3
O5    .5733 .4106 .1640       .9
O6    .3975 .3306 .0367      1.8
O7    .9163 .1641 .0723      1.4
O8    .2663 .1199 .0379      1.4
Wat9   .554 .2049  .188      7.4
O10   .7626 .1135 .1761      1.2
O11   .1953 .3165 .0612      1.6
O12   .2403     0 .7035       .8
O13       0  .400     0     10.0
O14   .2974 .1150 .2530      2.2
O15   .7593 .3746 .1159      1.0
O16   .7319 .2354 .0794      1.6
O17     .75   .25   .75      8.5
OH18  .0565 .2943 .1823      6.7
Wat19    .5 .1028     0      9.9
Wat20  .582     0  .688      5.9
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Perraultite
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Yamnova N A, Egorov-Tismenko Y K, Pekov I V
 
Crystallography Reports 43 (1998) 401-410
Crystal structure of perraultite from the coastal region of the Sea of Azov
Locality: Sea of Azov, Mariupol massif, Ukraine
_database_code_amcsd 0012356
10.731 13.841 20.845 90 95.06 90 C2
atom     x     y     z occ Biso
BaA1     0 .0265     0      .68
BaA2     0 .5666     0  .5  .70
KA2      0 .5666     0  .4  .70
BaA3 .7603 .7809 .4996  .5  .93
KA3  .7603 .7809 .4996  .4  .93
NaA4     0  .542    .5      .70
NaA5     0  .036    .5  .5  .97
CaA5     0  .036    .5  .5  .97
NaA6  .252  .776 .0025 .75  .88
CaA6  .252  .776 .0025 .25  .88
FeM1 .8729 .0344 .2554     1.43
MnM2 .8759 .2712 .2446     1.46
FeM3 .8776 .5252 .2558      .97
MnM4 .8735 .7768 .2447  .8  .77
ZrM4 .8735 .7768 .2447 .15  .77
FeM4 .8735 .7768 .2447 .05  .77
MnM5 .1236 .4158 .2533  .9 1.35
FeM6 .1194 .8963 .2422      .65
MnM7 .1214 .1487 .2470      .44
MnM8 .1227 .6536 .2498      .97
Ti1  .7420 .0102 .4041      .90
Ti2  .7229 .5433 .3972      .70
Ti3  .0157 .2512 .1016 .92  .32
Nb3  .0157 .2512 .1016 .08  .32
Ti4  .0151 .7930 .1014 .92  .19
Nb4  .0151 .7930 .1014 .08  .19
Si1  .9739 .1739 .3803      1.0
Si2  .9799 .6550 .3797      1.2
Si3  .2587 .4184 .1174       .6
Si4  .2890 .9246 .1201       .9
Si5   .280 .1364 .1204       .7
Si6   .255 .6332 .1195      1.5
Si7   .984 .3977 .3847       .8
Si8   .980 .8808 .3788      1.0
OH1      0  .799     0       .8
OH2   .034  .023 .2058  .5  1.2
F2    .034  .023 .2058  .5  1.2
OH3   .200  .791 .2933  .5  1.3
F3    .200  .791 .2933  .5  1.3
O4    .971  .398 .3049       .8
OH5      0  .235     0      1.1
O6    .267  .409  .195      1.2
O7    .967 .1565 .3051      1.3
O8    .285  .649  .196       .5
O9    .297  .137  .202      1.5
O10   .152  .893  .087      1.2
O11   .391 .3907 .0857      1.3
O12   .967  .644  .298      1.5
O13   .290 .9073 .1978      1.4
OH14  .039  .537 .2062  .5  1.9
F14   .039  .537 .2062  .5  1.9
O15   .962  .898 .3026       .8
OH16 .7652 .0084 .5030       .5
OH17  .717  .779 .2963  .5  1.2
F17   .717  .779 .2963  .5  1.2
O18   .383 .2045 .0840      1.0
O19   .726  .031 .3084      1.4
O20   .024  .791 .1831      1.0
O21   .144  .700 .0847       .9
O22   .033  .268 .1899       .5
O23   .710  .523 .3133      1.4
O24   .327  .027 .1000       .6
O25   .854  .644 .4197      1.7
O26   .606  .955 .4159      1.6
O27   .123  .633 .4203      1.5
O28   .857  .894 .4164      1.2
O29   .378  .843 .0878      1.6
O30   .887  .105 .4154      2.3
O31   .092  .107 .4136      1.6
O32   .603  .437 .4139      1.7
O33   .148 .3460 .0855       .6
O34   .137 .1516 .0872       .4
O35   .867  .451 .4133       .6
O36   .209  .523 .0981      1.2
O37   .036  .282 .3988      1.9
O38   .022  .768 .4005      1.8
O39   .390  .649 .0886      1.1
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Litvinskite
 
Yamnova N A, Egorov-Tismenko Y K, Pekov I V, Ekimenkova I A
 
Crystallography Reports 46 (2001) 190-193
Crystal structure of litvinskite: A new natural member of the lovozerite group
Locality: Alluaiv mountain, Lovozero massif, Kola Peninsula, Russia
_database_code_amcsd 0012370
10.589 10.217 7.355 90 92.91 90 Cm
atom      x     y     z  occ Biso
NaA1   .003     0  .497  .78  4.4
NaA2   .754  .252 -.004  .77  4.1
KA2    .754  .252 -.004 .005  4.1
WatA2  .754  .252 -.004 .225  4.1
NaC    .747     0  .254  .19  4.2
MnC    .747     0  .254  .14  4.2
CaC    .747     0  .254  .01  4.2
FeC    .747     0  .254  .01  4.2
ZrM       0     0     0  .96 2.70
TiM       0     0     0  .01 2.70
HfM       0     0     0  .01 2.70
Si1   .4905 .2203 .2866  .97 3.15
Al1   .4905 .2203 .2866  .03 3.15
Si2   .2900     0 .2614  .97  3.3
Al2   .2900     0 .2614  .03  3.3
Si3   .5117 .2271 .7124  .97  2.8
Al3   .5117 .2271 .7124  .03  2.8
Si4   .7160     0 .7298  .97  2.7
Al4   .7160     0 .7298  .03  2.7
O1     .179     0  .109       5.1
O2     .372 .1311  .238       5.8
O3    -.005  .245  .504       5.5
O4     .044  .142  .809       6.2
OH5    .381  .151  .765       8.5
OH6    .235     0  .471       7.0
O7     .810     0  .904       5.2
O8     .623  .121  .750       6.0
O9     .961 .1435  .178       5.1
OH10   .618  .157  .220       5.7
OH11   .780     0  .543       5.3
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Lovozerite
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Yamnova N A, Egorov-Tismenko Y K, Pekov I V
 
Crystallography Reports 46 (2001) 937-941
Refined crystal structure of lovozerite Na2CaZr[Si6O12(OH,O)6]*H2O
Locality: Kola Peninsula, Russia
_database_code_amcsd 0012374
10.18 10.18 13.13 90 90 120 R3
atom     x     y     z occ Biso
NaA   .341  .172  .166 .73  4.3
KA    .341  .172  .166 .03  4.3
CaC      0     0  .742 .35  6.2
NaC      0     0  .742 .20  6.2
MnC      0     0  .742 .08  6.2
ZrM      0     0     0 .80  2.9
FeM      0     0     0 .14  2.9
TiM      0     0     0 .03  2.9
HfM      0     0     0 .03  2.9
Si1  .4829 .5172 .2208      3.3
Si2  .1835 .3696 .0952      2.2
O1    .447  .224 -.003      7.3
O2    .555  .424  .248  .4  6.5
OH2   .555  .424  .248  .6  6.5
OH3   .208  .104  .325      3.1
O4    .336  .433  .159      8.8
O5    .101  .184  .091      3.1
O6    .601  .667  .161      4.9
WatB  .002  .462  .006  .3  4.4
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Tisinalite
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Yamnova N A, Egorov-Tismenko Y K, Pekov I V, Shchegol'kova L V
 
Crystallography Reports 48 (2003) 551-556
Crystal structure of tisinalite Na2(Mn,Ca)1-x(Ti,Zr,Nb,Fe3+)[Si6O8(O,OH)10]
Locality: Khibiny massif, Kola Peninsula, Russia
_database_code_amcsd 0012385
10.036 10.036 12.876 90 90 120 P-3
atom        x      y      z occ  Uiso
NaA1       .5     .0     .5 .68 .0205
NaA2    .3352  .1681  .1647 .70 .0473
MnC1      1/3    2/3  .9174 .23  .073
CaC1      1/3    2/3  .9174 .08  .073
MnC2      1/3    2/3  .4228 .17  .029
CaC2      1/3    2/3  .4228 .09  .029
MnC3        0      0  .7570 .23  .047
CaC3        0      0  .7570 .02  .047
TiM1        0      0      0 .64 .0350
Fe3+M1      0      0      0 .36 .0350
TiM2      1/3    2/3  .6667 .38 .0189
ZrM2      1/3    2/3  .6667 .21 .0189
NbM2      1/3    2/3  .6667 .20 .0189
Si1     .6385 .81932  .1032     .0314
Si2     .8487  .6975  .4349     .0296
Si3     .9701  .4849  .7679     .0281
O1      .9118  .8194  .9092      .066
O2      .5138  .7612  .5758      .054
O3      .5681  .1517  .2440      .065
OH4     .8967  .7853  .3252      .077
OH5     .8858  .4408  .6573      .073
OH6     .5509  .7757 -.0069      .064
O7      .7391  .7398  .5004      .076
O8     -.0746  .3356  .8344      .082
O9      .5874  .6641  .1672      .082
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Frolovite
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Egorov-Tismenko Y K, Gushchina A E, Shashkin D N, Simonov M A, Belov N V
 
Doklady Akademii Nauk SSSR 202 (1972) 78-80
The crystal structure of frolovite CaB2O4(H2O)4 = Ca(B(OH)4)2
_database_code_amcsd 0012451
7.80 5.70 7.95 108.5 101.5 108.5 P-1
atom    x    y    z Biso
Ca   .238 .016 .189  .60
B1   .028 .407 .234  .84
B2   .448 .326 .712  .31
OH1  .065 .703 .299  .71
OH2  .085 .297 .067  .62
OH3  .141 .367 .385  .81
OH4  .186 .783 .832  .83
OH5  .242 .143 .682  .91
OH6  .426 .738 .162  .87
OH7  .470 .231 .528  .51
OH8  .488 .618 .810  .76
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Chkalovite
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Simonov M A, Egorov-Tismenko Y K, Belov N V
 
Doklady Akademii Nauk SSSR 225 (1975) 1319-1322
Utochnennaya kristallicheskaya struktura chkalovita Na2Be[Si2O6]
_database_code_amcsd 0012452
21.129 6.881 21.1880 90 90 90 Fdd2
atom     x     y     z Biso
Na1      0     0 .5116 1.04
Na2      0     0 .1402  .95
Na3  .1732 .0047 .0306  .87
Na4  .1582 .0112 .6646  .74
Be1  .1685  .018 .8259  .39
Be2      0     0 .3649  .53
Si1      0     0     0  .16
Si2      0    .5 .1601  .14
Si3  .1500 .0124 .1754  .15
Si4  .1837 .5068 .0118  .15
O1   .0143 .1886 .7076  .51
O2   .1111 .0852 .1154  .50
O3   .1890 .2014 .2038  .53
O4   .1509 .2050 .4816  .48
O5   .2226 .0697 .5728  .42
O6   .1883 .1997 .8703  .42
O7   .1167 .0843 .7713  .41
O8   .0179 .1883 .0406  .38
O9   .0546 .0808 .4128  .41
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Hexahydroborite
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Simonov M A, Yamnova N A, Kazanskaya E V, Egorov-Tismenko Y K, Belov N V
 
Doklady Akademii Nauk SSSR 228 (1976) 1337-1340
Crystal structure of Ca(B(OH)4)2(H2O)2
Note: Data is transformed from 1st setting to 2nd setting
_database_code_amcsd 0012453
8.006 6.649 8.012 90 104.21 90 P2/a
atom     x      y     z Biso B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3)
Ca     .75 -.0314     0  .86 .00327 .00486 .00431      0  .0011      0
B    .9313 -.7292 .8188  .97 .00352 .00458 .00468  .0007 -.0002  .0001
O1   .8698 -.5229 .7785 1.45 .00618 .00514 .00775  .0000  .0015  .0002
O2   .9665 -.7774 .0076 1.24 .00610 .00689 .00418 -.0017  .0009  .0000
O3   .0982 -.7510 .7756 1.23 .00365 .00808 .00596 -.0013  .0008  .0013
O4   .8073 -.8829 .7344 1.25 .00506 .00650 .00530 -.0022  .0000 -.0010
O5   .9564 -.2111 .5788 1.88 .00809 .01283 .00613  .0005  .0013  .0012
H1    .293  -.149  .339  8.3
H2    .420  -.767  .344  5.4
H3    .011  -.678  .081  6.2
H4    .068  -.674  .379  8.3
H5    .103  -.886  .381  8.2
H6    .235  -.510  .216  4.4
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Frolovite
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Simonov M A, Kazanskaya E V, Egorov-Tismenko Y K, Zhelezi E P, Belov N V
 
Doklady Akademii Nauk SSSR 230 (1976) 91-94
Refinement of the crystal-structure of frolovite, Ca[B(OH)4]2
Note: T = 18 C
_database_code_amcsd 0019821
7.774 5.680 8.136 113.15 101.67 107.87 P-1
atom      x      y      z Biso  B(1,1)  B(2,2)  B(3,3)  B(1,2)  B(1,3)  B(2,3)
Ca   .23679 .01781 .18910  .73 .003806 .007751 .004189 .002389 .001150 .002973
B1    .0278  .4072  .2349  .84 .004388 .008987 .004551 .002697 .001464 .003277
B2    .4388  .3151  .7120  .76 .004071 .008538 .003930 .002620 .001464 .002668
O1    .0655  .7060  .3014  .99 .005868 .007527 .005999 .002774 .002091 .002896
O2    .0830  .2948  .0654 1.00 .005445 .009774 .004809 .002389 .002091 .002439
O3    .1418  .3711  .3841 1.10 .006608 .015727 .005430 .005472 .001412 .005335
O4    .1819  .7728  .8315 1.00 .003965 .010560 .007343 .002312 .002091 .005107
O5    .2392  .1436  .6828 1.11 .004176 .011459 .007085 .001695 .002248 .004192
O6    .4245  .7349  .1612  .90 .005075 .011796 .004654 .004316 .001516 .004345
O7    .4672  .2291  .5274  .91 .005762 .010560 .003723 .003545 .001778 .002896
O8    .4862  .6227  .8083  .92 .004864 .006965 .005740 .002466 .001725 .002287
H1     .020   .292   .688 10.1
H2     .191   .416   .078  2.9
H3     .232   .485   .415   12
H4     .793   .107   .202  3.5
H5     .183   .027   .581    3
H6     .541   .277   .929    3
H7     .498   .150   .520   13
H8     .609   .346   .204  2.7
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Frolovite
Download hom/frolovite.pdf
Simonov M A, Kazanskaya E V, Egorov-Tismenko Y K, Zhelezi E P, Belov N V
 
Doklady Akademii Nauk SSSR 230 (1976) 91-94
Refinement of the crystal-structure of frolovite, Ca[B(OH)4]2
Note: T = -140 C
_database_code_amcsd 0019822
7.745 5.667 8.102 113.24 101.54 107.92 P-1
atom      x      y      z Biso  B(1,1)  B(2,2)  B(3,3)  B(1,2)  B(1,3)  B(2,3)
Ca   .23651 .01813 .18818  .36 .001916 .003957 .001826 .003103 .000790 .000845
B1    .0287  .4076  .2353  .52 .002768 .006444 .002504 .004344 .001212 .001843
B2    .4383  .3149  .7119  .48 .002555 .005539 .002191 .003879 .000896 .001305
O1    .0660  .7080  .3016  .58 .003087 .007914 .002295 .004965 .001370 .002227
O2    .0830  .2948  .0654  .54 .002875 .005992 .002608 .003956 .000896 .001613
O3    .1433  .3739  .3859  .60 .003194 .006896 .003651 .004267 .001686 .000998
O4    .1820  .7724  .8306  .56 .002981 .005766 .002556 .005973 .001159 .002073
O5    .2384  .1414  .6825  .61 .003247 .005426 .003077 .005198 .000685 .001613
O6    .4243  .7353  .1606  .51 .002715 .005992 .003077 .003646 .001475 .001075
O7    .4675  .2288  .5267  .51 .002715 .006670 .002869 .003103 .001370 .001382
O8    .4858  .6236  .8092  .53 .002821 .005879 .001982 .004810 .001001 .001305
H1     .020   .292   .688 10.1
H2     .191   .416   .078  2.9
H3     .232   .485   .415   12
H4     .793   .107   .202  3.5
H5     .183   .027   .581    3
H6     .541   .277   .929    3
H7     .498   .150   .520   13
H8     .609   .346   .204  2.7
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Uralborite
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Simonov M A, Egorov-Tismenko Y K, Belov N V
 
Doklady Akademii Nauk SSSR 234 (1977) 822-825
Accurate crystal structure of uralborite, Ca2[B4O4(OH)8]
_database_code_amcsd 0012456
6.927 9.836 12.331 90 90 97.81 P2_1/n
atom      x      y      z Biso  B(1,1)  B(2,2)  B(3,3)   B(1,2)   B(1,3)   B(2,3)
Ca1  .30116 .23861 .74017  .65 .003291 .001685 .001134  .000037  .000000 -.000021
Ca2  .28021 .86440 .59960  .62 .003291 .001711 .000986  .000037 -.000118 -.000062
B1    .2575  .3361  .9924  .68 .003344 .002080 .001069  .000523  .000000  .000083
B2    .1757  .5203  .8475  .62 .003397 .001474 .001118  .000374  .000414  .000312
B3    .3146  .7657  .8350  .67 .003503 .001948 .001118  .000299  .000000  .000083
B4    .4008  .5956  .6953  .67 .003503 .001474 .001348  .000374 -.000118  .000166
O1    .1320  .4077  .9256  .76 .002973 .002343 .001430 -.000224 -.000325  .000770
O2    .4124  .2770  .9297  .78 .004087 .002396 .001233  .000561  .000295 -.000333
O3    .2439  .6493  .9047  .62 .004140 .001422 .000888 -.000299  .000177  .000000
O4    .4261  .8772  .9004  .85 .004618 .001975 .001480 -.000374 -.000355 -.000229
O5    .0924  .0649  .8486  .76 .003291 .001896 .001677  .000561 -.000798  .000062
O6    .1475  .8230  .7806  .73 .003822 .001948 .001266  .000636 -.000148  .000187
O7    .3166  .4861  .7661  .63 .003450 .001343 .001167  .000000  .000355  .000146
O8    .4445  .7279  .7510  .62 .003344 .001343 .001348 -.000075  .000591 -.000042
O9    .4836  .0369  .7072  .67 .002973 .001764 .001398  .000262  .000502  .000000
O10   .2686  .6129  .6011 1.04 .005945 .002922 .001480  .000598  .000857  .000354
O11   .1501  .0745  .5803  .87 .004034 .002659 .001381  .000486  .000768  .000811
O12   .3619  .2821  .5460  .87 .005308 .002027 .001348 -.000710 -.000177 -.000749
H1     .135   .905   .810  3.8
H2     .030   .084   .582  4.6
H3     .054   .288   .475  3.1
H4     .018   .506   .268  5.1
H5     .154   .590   .448  6.5
H6     .095   .087   .906  6.0
H7     .025   .241   .050  5.7
H8     .191   .540   .594  8.2
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Willemite
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Simonov M A, Sandomirskii P A, Egorov-Tismenko Y K, Belov N V
 
Doklady Akademii Nauk SSSR 237 (1977) 581-584
The crystal structure of willemite Zn2[SiO4]
Locality: Franklin, New Jersey, USA
_database_code_amcsd 0018743
13.971 13.971 9.334 90 90 120 R-3
atom     x     y     z Biso
Zn1  .1916 .2087 .5844  .66
Zn2  .1921 .2155 .9185  .72
Si   .1963 .2118 .2510  .71
O1   .1267 .2085 .1082  .85
O2   .1295 .2059 .3955  .77
O3   .1100 .2175 .7496  .80
O4   .3165 .3215 .2493  .99
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Sakhaite
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Yakubovich O V, Egorov-Tismenko Y K, Simonov M A, Belov N V
 
Doklady Akademii Nauk SSSR 239 (1978) 1103-1106
Crystal structure of natural sakhaite Ca3Mg[BO3]2[CO3]*0.36H2O
_database_code_amcsd 0012459
14.685 14.685 14.685 90 90 90 F4_132
atom     x    y    z occ Biso
Ca   .2489    0    0     1.54
Mg    .125 .125 .125       .2
B     .351 .351 .351        1
C     .636 .636 .636  .5    2
O1    .157 .045 .634  .5  2.7
O2    .265 .118 .127      1.7
Wat3     0   .5    0 .75    9
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Natisite
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Egorov-Tismenko Y K, Simonov M A, Belov N V
 
Doklady Akademii Nauk SSSR 240 (1978) 78-80
The refinement of the crystal structure of the synthetic sodium titanosilicate
Na2(TiO)[SiO4]
Note: B11(Na) corrected
_database_code_amcsd 0012461
6.485 6.485 5.0987 90 90 90 P4/nmm
atom     x   y     z Biso  B(1,1)  B(2,2)  B(3,3)  B(1,2)  B(1,3)  B(2,3)
Na     .25 .25    .5 1.03 .006301 .006301 .009520 .000892 .002571 .002571
Ti      .5   0 .9345  .20 .000951 .000951 .002693       0       0       0
Si       0   0     0  .23 .000832 .000832 .003462       0       0       0
O1   .2060   0 .8168  .52 .002259 .003032 .006347       0       0 .000227
O2      .5   0  .269  .73 .005826 .005826 .003270       0       0       0
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Arctite
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Sokolova E V, Yamnova N A, Egorov-Tismenko Y K, Khomyakov A P
 
Doklady Akademii Nauk SSSR 274 (1984) 78-83
The crystal structure of a new phosphate of Na,Ca and Ba: (Na5Ca)Ca6Ba(PO4)6F3
_database_code_amcsd 0012475
14.366 14.366 14.366 28.58 28.58 28.58 R-3m
atom      x      y      z occ B(1,1) B(2,2) B(3,3)  B(1,2)  B(1,3)  B(2,3)
Na1   .3130  .3130  .7828 5/6 .00521 .00521 .00697 -.00271 -.00243 -.00243
Ca1   .3130  .3130  .7828 1/6 .00521 .00521 .00697 -.00271 -.00243 -.00243
Ca   .44308 .44308  .9283     .00535 .00535 .00467 -.00210 -.00223 -.00223
Ba        0      0      0     .00474 .00474 .00474 -.00216 -.00216 -.00216
P1   .67541 .67541 .67541     .00494 .00494 .00494 -.00230 -.00230 -.00230
P2   .20725 .20725 .20725     .00386 .00386 .00386 -.00169 -.00169 -.00169
P3   .08372 .08372 .08372     .00386 .00386 .00386 -.00176 -.00176 -.00176
O1    .1207  .1207  .1207     .01151 .01151 .01151 -.00541 -.00541 -.00541
O2    .1900  .1900  .8345     .00684 .00684 .00210 -.00379 -.00121 -.00121
O3    .1938  .1938  .5445     .00731 .00731 .00514 -.00474 -.00223 -.00223
O4    .2450  .2450  .2450     .01558 .01558 .01558 -.00745 -.00745 -.00745
O5    .3621  .3621  .3621     .00948 .00948 .00948 -.00453 -.00453 -.00453
O6    .3146  .3146  .9599     .00968 .00968 .00304 -.00406 -.00203 -.00203
F1       .5     .5     .5     .00474 .00474 .00474 -.00216 -.00216 -.00216
F2   .42926 .42926 .42926     .00860 .00867 .00860 -.00406 -.00406 -.00406
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Kapustinite
 
Yamnova N A, Egorov-Tismenko Y K, Pekov I V, Shchegol'kova L V
 
Doklady Akademii Nauk SSSR 396 (2004) 680-685
Crystal structure of kapustinite Na5.5Mn0.25Zr[Si6O16(OH)2] - a new mineral of
the lovozerite group
_database_code_amcsd 0012498
10.69 10.31 7.407 90 92.4 90 C2/m
atom     x     y     z occ Biso
NaA1     0     0    .5 .96  2.8
NdA1     0     0    .5 .04  2.8
NaA2   .25   .25     0 .97  2.3
NdA2   .25   .25     0 .03  2.3
NaB1     0    .5     0 .75  2.4
NaB2   .25   .25    .5 .82  2.5
ZrC  .2508     0 .7471 .13  1.1
MnC  .2508     0 .7471 .12  1.1
ZrM      0     0     0 .65 1.10
TiM      0     0     0 .05 1.10
Si1  .4911 .2259 .2829     1.30
Si2  .2853     0 .2664     1.32
O1    .814     0  .921  .5  2.9
OH1   .814     0  .921  .5  2.9
O2    .785     0  .557      2.3
O3    .624 .1234  .756      2.7
O4    .052  .139  .808      2.5
O5    .616  .168  .213  .5  3.1
OH5   .616  .168  .213  .5  3.1
O6       0  .249    .5      2.6
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Pentahydroborite
Download hom/pentahydroborite.pdf
Kazanskaya E V, Chemodina T N, Egorov-Tismenko Y K, Simonov M A, Belov N V
 
Soviet Physics Crystallography 22 (1977) 35-36
Refined crystal structure of pentahydroborite Ca(B2O(OH)6)*(H2O)2
_database_code_amcsd 0015573
7.845 6.525 8.124 111.62 111.19 73.44 P-1
atom     x     y     z Biso  B(1,1)  B(2,2)  B(3,3)   B(1,2)  B(1,3)  B(2,3)
Ca   .0003 .4034 .2346      .005351 .004276 .003919 -.000988 .001536 .001331
B1    .681  .377  .847      .004339 .006308 .004301 -.001163 .000480 .000000
B2    .003  .153  .798      .004821 .006308 .002867 -.001163 .000480 .000000
O4   .8543 .3502 .8084      .004821 .005607 .008602  .000581 .002400 .002894
O1   .0589 .0655 .3095      .006749 .005607 .006690  .000116 .000480 .002894
O2   .1155 .1430 .9854      .006267 .009813 .004779 -.001744 .000480 .002894
O3   .1143 .2010 .7037      .005785 .009112 .006690 -.002325 .002400 .002315
O5   .7180 .2989 .0088      .005785 .009112 .003823  .001744 .000480 .003473
O6   .5378 .2593 .6873      .004339 .010514 .005257 -.001163 .000000 .001158
O7   .4050 .3798 .1164      .003856 .007009 .008602  .001163 .001920 .002315
O8   .7925 .4912 .4449      .004339 .011916 .005734 -.001163 .000000 .002894
O9   .5900 .1399 .3530      .011087 .013318 .010035  .001163 .003840 .004630
H1    .089  .078  .436    8
H2    .166  .022  .989   12
H3    .764  .904  .282   17
H4    .614  .274  .053    8
H5    .756  .355  .421    9
H6    .700  .603  .400    9
H7    .311  .324  .053    5
H8    .470  .873  .301    8
H9    .567  .186  .477    5
H10   .530  .239  .277    4
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Babefphite
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Simonov M A, Egorov-Tismenko Y K, Belov N V
 
Soviet Physics Crystallography 25 (1980) 28-31
Use of modern X-ray equipment to solve fine problems of structural
mineralogy by the example of the crystal structure of babefphite BaBe(PO4)F
Locality: Aunik F-Be deposit, Transbaikalia, Eastern-Siberian Region, Russia
_database_code_amcsd 0019355
6.889 16.814 6.902 90.01 89.99 90.32 F1
atom     x     y     z  B(1,1)  B(2,2)  B(3,3)   B(1,2)   B(1,3)   B(2,3)
Ba1      0     0     0 .003055 .000840 .004356 -.000324  .000158  .000151
Ba2    .25   .25   .25 .003530 .000681 .003779 -.000065  .000210 -.000280
Be1   .264 .1703  .741 .005268 .000707 .005248 -.001295  .002629  .000862
Be2   .514 .4184  .511 .005268 .000442 .001574  .000000 -.003155  .000215
P1   .0099 .0828 .4895 .001633 .000354 .002204 -.000324  .000000  .000022
P2   .2603 .3325 .7609 .001896 .000265 .001994 -.000022  .000105 -.000022
O1   .1637 .0794 .3334 .004214 .000884 .004198  .000000  .001577 -.000215
O2   .8981 .0026 .5002 .003161 .000354 .006822 -.000216  .000526 -.000431
O3   .1467 .2521 .7498 .002634 .000354 .007872  .000000  .000000  .000215
O4   .3499 .3488 .5601 .005268 .000707 .008397 -.001079  .001577 -.000431
O5   .4127 .3291 .9167 .003688 .000884 .004198  .000000 -.001052 -.000215
O6   .3599 .1483 .9479 .004741 .000619 .003674  .000000 -.001052  .000000
O7   .1002 .0981 .6904 .004214 .000619 .003149 -.000432 -.001052  .000000
O8   .1086 .3991 .8014 .005268 .000619 .003674  .000216  .001052  .000000
F1   .4180 .1741 .5818 .004214 .001061 .004723 -.000432  .001052  .000000
F2   .1682 .4235 .1685 .003688 .000884 .004723 -.000432 -.000526 -.000215
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Nifontovite
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Simonov M A, Egorov-Tismenko Y K, Kazanskaya E V, Belokoneva E L, Belov N V
 
Soviet Physics Doklady 23 (1978) 159-161
Hydrogen bonds in the crystal structure of nifontovite Ca2/B5O3(OH)6/2*2H2O
_database_code_amcsd 0015605
13.119 13.445 9.526 90 90 118.40 B2/b
atom      x      y      z Biso  B(1,1)  B(2,2)  B(3,3)  B(1,2)   B(1,3)   B(2,3)
Ca1       0    .25 .24378  .51 .000788 .000965 .001543 .000421        0        0
Ca2  .33830 .57045 .90893  .56 .001070 .000947 .001791 .000550 -.000091 -.000067
B1    .2606  .1680  .3402  .59 .001145 .000965 .001873 .000586  .000114  .000000
B2    .0916  .1577  .4734  .53 .000976 .000786 .001653 .000385  .000068  .000067
B3    .2428  .3430  .3488  .54 .001014 .000751 .001846 .000366  .000000  .000067
O1    .1782  .1193  .4581  .62 .001201 .000983 .002094 .000623  .000455  .000466
O2    .1384  .2770  .4367  .54 .000939 .000661 .002094 .000348  .000318  .000111
O3    .3050  .4586  .4095  .72 .001521 .000661 .002369 .000256 -.000136 -.000111
O4    .0107  .4054  .3771  .74 .001445 .000929 .002507 .000476  .000637  .000178
O5    .3180  .2910  .3440  .59 .000864 .000786 .002479 .000403  .000250  .000155
O6    .3435  .1230  .3425  .82 .001690 .001734 .002755 .001319  .000045  .000111
O7    .4595  .3663  .1156  .74 .001164 .001555 .001625 .000476 -.000296 -.000244
O8    .2037  .1187  .2046 1.00 .002027 .002413 .002039 .001392 -.000500 -.000999
O9    .0186  .1396  .0460 1.22 .001915 .002020 .003857 .000623  .000660 -.000599
O10   .1994  .3514  .2061  .72 .001352 .001626 .001625 .000788  .000000  .000155
H1     .813   .006   .141  6.6
H2     .977   .029   .376  8.2
H3     .415   .172   .405  9.8
H4     .596   .171   .197  5.9
H5     .142   .130   .161  9.1
H6     .554   .157   .471  5.7
H7     .964   .075   .032  4.2
H8     .766   .150   .136  8.8
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Clinokurchatovite
Download hom/clinokurchatovite.pdf
Simonov M A, Egorov-Tismenko Y K, Yamnova M A, Belokoneva E L, Belov N V
 
Soviet Physics Doklady 25 (1980) 1125-1128
Crystal structure of natural monoclinic kurchatovite
Ca2(Mg0.86Fe0.14)(Mg0.92Fe0.08)[B2O5]2
_database_code_amcsd 0015608
12.45 5.514 11.145 90 90 104.13 P2_1/b
atom      x      y      z occ Biso
Ca1  .58981 .93362 .37295       .6
Ca2  .09302 .46114 .38168      .63
Mg1  .26278  .5108 .12778 .86  .31
Fe1  .26278  .5108 .12778 .14  .31
Mg2  .76430  .0096 .12796 .92  .28
Fe2  .76430  .0096 .12796 .08  .28
B1    .8272  .0384  .3833      .58
B2    .3263  .5284  .3758       .6
B3    .9913  .3647  .1243      .63
B4    .4892  .8412  .1199       .6
O1    .4422  .5513  .3721      .75
O2    .9433  .0723  .3902      .71
O3    .4307  .6151  .0817      .68
O4    .0953  .4133  .1696      .76
O5    .9338  .1314  .0932      .69
O6    .7750  .1730  .4555      .73
O7    .7690  .8664  .3047      .68
O8    .2822  .6744  .3023      .67
O9    .2605  .3580  .4503      .69
O10   .5956  .8817  .1592      .74
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Paranatisite
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Sokolova E V, Yamnova N A, Egorov-Tismenko Y K, Khomyakov A P
 
Soviet Physics Doklady 30 (1985) 822-825
Crystal structure of a new mineral Na8Ti3.5O2(OH)2[SiO4]4 -
a polymorphous modification of natisite
Locality: Khibiny mountain range, Kolsky Peninsula, Russia
_database_code_amcsd 0020476
9.827 9.167 4.799 90 90 90 Pmma
atom    x    y    z occ Biso B(1,1) B(2,2) B(3,3)  B(1,2)  B(1,3)  B(2,3)
Na1   .25    0 .404      1.9 .00724 .00654 .00868       0       0       0
Na2     0   .5    0      1.2 .00569 .00327 .00651       0  .00212       0
Na3   .25 .252 .996      2.2 .00776 .00505 .01302       0       0  .00056
Ti1     0    0    0 .75  1.8 .01967 .00000 .00217       0 -.01643       0
Ti2   .25   .5 .535       .2 .00103 .00267 .00868       0       0       0
Si      0 .251   .5       .8 .00233 .00208 .01736       0       0       0
O1   .614 .355 .355      1.1 .00000 .00684 .01736 -.00194  .00053 -.00341
O2   .435 .148 .255       .9 .00258 .00119 .01519 -.00138 -.00318       0
OH3  .307    0 .873  .5  2.3 .01682 .00029 .02171       0 -.01060       0
O4    .25   .5 .178       .8 .00621 .00327 .00108       0       0       0
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Kuliokite-(Y)
Download hom/kuliokitey.pdf
Sokolova E V, Egorov-Tismenko Y K, Voloshin A V, Pakhomovsky Y A
 
Soviet Physics Doklady 31 (1986) 601-603
Crystal structure of the new Y-Al silicate kuliokite-(Y), Y4Al[SiO4]2(OH)2F5
Locality: Kola Peninsula, Russia
_database_code_amcsd 0015613
8.606 8.672 4.317 102.79 97.94 116.66 P1
atom     x     y     z Biso  B(1,1)  B(2,2)  B(3,3)   B(1,2)   B(1,3)   B(2,3)
Y1   .2938 .4489 .3180  .61 .004565 .001855 .013713  .001841  .003336  .004203
Y2   .2614 .8030 .9857  .64 .004109 .002783 .015237  .002301  .003336  .005884
Y3   .7405 .5424 .7237  .45 .003652 .002319 .013713  .002301  .005004  .005044
Y4   .7098 .1575 .0266  .46 .004565 .003246 .013713  .002301  .005004  .005044
Al       0     0     0   .1 .001370 .001391 .001524 -.000460  .002502  .003362
Si1   .691  .842  .352   .3 .002283 .005101 .031998  .005522  .012511  .016812
Si2   .311  .150  .660   .2 .000913 .000464 .007619 -.000920 -.003336 -.004203
O2    .421  .064  .843   .5 .002739 .004638 .010666 -.000920  .000000  .007566
O4    .562  .898  .168  1.0 .002283 .003246 .021332 -.003681  .001668  .005884
O5    .814  .003  .705   .6 .004109 .004174 .024379  .001380  .002502  .008406
O6    .185  .190  .899   .5 .005022 .004174 .010666  .003221  .012511  .006725
O7    .440  .343  .623   .5 .005935 .002319 .012190 -.004141 -.002502  .010928
O8    .820  .818  .121   .5 .002739 .000928 .048759  .001841  .015013  .002522
O9    .182  .002  .315   .4 .002283 .001391 .003047 -.003681 -.008340 -.006725
O10   .580  .644  .435   .4 .003652 .003246 .010666  .002761  .006672  .010087
OH1   .002  .808  .704   .4 .004565 .002783 .018285 -.004601 -.002502  .000000
OH3   .007  .213  .298   .5 .003652 .004174 .022856  .002301  .012511  .001681
F1    .732  .436  .170   .7 .011413 .001855 .007619  .003221  .001668 -.004203
F2    .261  .704  .461   .6 .005022 .002783 .025903  .005522  .007506  .010928
F3    .277  .532  .848  1.0 .003196 .006956 .018285 -.000920 -.005838  .008406
F4    .716  .249  .572   .7 .005935 .006493 .009142  .004601  .010843  .006725
F5    .001  .558  .910  2.0 .006391 .005565 .068567 -.003681  .003336  .023537
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Sitinakite
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Sokolova E V, Rastsvetaeva R K, Andrianov V I, Egorov-Tismenko Y K,
Men'shikov Y P
 
Soviet Physics Doklady 34 (1989) 583-585
Locality: Khibinskii alkaline massif, Russia
The crystal structure of a new sodium titanosilicate
_database_code_amcsd 0015618
7.819 7.819 12.099 90 90 90 P4_2/mcm
atom     x     y     z   occ Biso
Na       0    .5     0        3.3
K1    .398  .398    .5 .1925  5.1
K2    .463  .463  .372 .0763  6.7
Ti   .1387 .1387 .6535   .95  .62
NbTi .1387 .1387 .6535   .05  .62
Si       0    .5   .25       1.04
O2   .1426 .1426    .5        1.0
O3   .1142 .1142 .1723        1.2
O4   .1195 .3828 .6700        1.3
Wat1  .269  .269     0        3.4
Wat5    .5    .5   .25   .82  4.7
Wat6    .5    .5   .31    .1  6.6
Wat7  .478  .478  .421 .0988  6.4
Wat8   .42   .42  .161 .0688  4.4
Na8    .42   .42  .161 .0275  4.4
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Duftite
Download hom/duftite.pdf
Sokolova E V, Egorov-Tismenko Y K
 
Vestnik Moskovskogo Universiteta Geologiya 37 (1982) 50-56
Study of crystalline structures of rare arsenates: duftite and mimetite
Locality: Cassiterite-sulfide field, Festivalnyi, East Siberia, Russia
_database_code_amcsd 0020488
7.770 9.209 5.995 90 90 90 P2_12_12_1
atom     x     y     z Biso
Pb    .125  .167     0 2.16
As   .1300 .8068 .0310  .23
Cu    .254  .498  .246   .8
OH1   .115  .434  .010   .3
O2    .637  .813  .234  1.2
O3    .866  .220  .263   .9
O4    .453  .583  .980   .9
O5    .453  .910  .046  1.7
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Mimetite
Download hom/mimetite.pdf
Sokolova E V, Egorov-Tismenko Y K
 
Vestnik Moskovskogo Universiteta Geologiya 37 (1982) 50-56
Study of crystalline structures of rare arsentates: duftite and mimetite
Locality: Cassiterite-sulfide field, Festivalnyi, East Siberia, Russia
_database_code_amcsd 0020489
10.248 10.248 7.441 90 90 120 P6_3/m
atom     x     y     z occ Biso
Pb1  .9961 .7494   .25     1.29
Pb2    1/3   2/3 .0073     1.05
As    .409  .025   .25       .4
O1    .174  .493   .25      3.0
O2    .598  .111   .25      2.7
O3    .353  .091  .070      3.8
Cl       0     0  .572  .5  4.3
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