American Mineralogist Crystal Structure Database

80 matching records for this search.

Nordite-(La)
Download hom/norditela.pdf
Bakakin V V, Belov N V, Borisov S V, Solovyeva L P
Download am/vol55/AM55_1167.pdf
American Mineralogist 55 (1970) 1167-1181
The crystal structure of nordite and its relationship to melilite and
datolite-gadolinite
_database_code_amcsd 0000207
14.27 5.16 19.45 90 90 90 Pcca
atom     x     y      z Biso
Na1      0     0      0 2.05
Na2  .0696 .0125  .1693 2.10
Sr     .25     0  .0217  .06
La     .25     0  .3194  .39
Zn     .25    .5  .1687  .91
Si1  .0980 .4542  .0623  .61
Si2  .1019 .5433  .2747  .46
Si3  .1116 .5516 -.0819  .31
O1   .9955 .3389  .0811  .84
O2   .1701 .2995  .1101  .70
O3   .1172 .3537 -.0131 1.49
O4   .1019 .7640  .0672 1.64
O5       0 .6366    .25 1.28
O6   .1783 .7090  .2321  .83
O7   .1221 .6503  .3532 1.00
O8   .1178 .2392  .2714 1.26
O9   .1857 .2226  .4173 1.11
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Wollastonite-2M
 
Mamedov K S, Belov N V
 
Doklady Akademii Nauk SSSR 107 (1956) 463-466
The crystal structure of wollastonite
_database_code_amcsd 0012435
15.36 7.285 7.084 90 95.4 90 P2_1/a
atom    x    y    z Biso
Ca1   .25 .375    0   .6
Ca2  .602 .375 .263   .6
Ca3  .602 .875 .263   .6
Si1  .406 .080 .232   .6
Si2  .406 .670 .232   .6
Si3  .300 .375 .443   .6
O1   .297 .375 .667   .6
O2   .297 .875 .667   .6
O3   .345 .125 .047   .6
O4   .345 .625 .047   .6
O5   .507 .125 .229   .6
O6   .507 .625 .229   .6
O7   .362 .198 .406   .6
O8   .362 .552 .406   .6
O9   .406 .875 .232   .6
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Chkalovite
Download hom/chkalovite.pdf
Pyatenko Y A, Bokii G B, Belov N V
 
Doklady Akademii Nauk SSSR 108 (1956) 1077-1080
The X-ray analysis of the crystal structure of chkalovite
_database_code_amcsd 0012436
21.1 21.1 6.87 90 90 90 Fddd
atom    x    y    z
Be1     0    0    0
Be2     0  .33    0
Si1  .346    0    0
Si2  .071 .093  .25
Na1  .154    0    0
Na2  .071 .093  .75
O1   .125 .125 .125
O2    .04  .03  .16
O3    .03  .13  .37
O4    .13  .06  .37
O5     .2  .04  .66
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Epididymite
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Pobedimskaya E A, Belov N V
 
Doklady Akademii Nauk SSSR 129 (1959) 900-903
The crystal structure of epididymite: a new type of infinite
silicooxygenous chains
_database_code_amcsd 0012437
12.66 7.34 13.48 90 90 90 Pnam
atom    x    y    z
Na1  .194 .167 .492
Be1  .025 .210 .017
Si1  .167 .500 .150
Si2  .334 .207 .142
Si3  .152 .860 .132
O1   .400 .225 .050
O2   .117 .483 .250
O3   .384 .130 .250
O4   .075 .017 .075
O5   .117 .900 .250
O6   .075 .410 .075
O7   .278 .400 .150
O8   .200 .684 .095
O9   .267 .010 .125
OH10 .060 .234 .580
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Lavenite
Download hom/lavenite.pdf
Simonov V I, Belov N V
 
Doklady Akademii Nauk SSSR 130 (1960) 1333-1336
Crystal structure of lavenite
Locality: the Lovozero alkaline massif, Kola Peninsula, Russia
_database_code_amcsd 0018913
10.540 9.90 7.14 90 108.20 90 P2_1/a
atom    x    y    z occ Biso
Na   .425 .376 .343      .87
Ca   .304 .105 .525 .75  .87
Na   .304 .105 .525 .25  .87
Mn   .237 .376 .856 .33  .87
Fe   .237 .376 .856 .31  .87
Ca   .237 .376 .856 .24  .87
Nb   .237 .376 .856 .09  .87
Zr   .294 .105 .024 .73  .87
Ti   .294 .105 .024 .26  .87
Si1  .123 .331 .223      .87
Si2  .117 .331 .667      .87
O1   .130 .331 .443     1.35
O2   .238 .241 .197     1.35
O3   .250 .241 .800     1.35
O4   .163 .483 .180     1.35
O5   .122 .483 .750     1.35
O6   .480 .223 .098     1.35
O7   .484 .239 .670     1.35
O8   .119 .010 .954     1.35
F    .120 .005 .423     1.35
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Batisite
Download hom/batisite.pdf
Nikitin A V, Belov N V
 
Doklady Akademii Nauk SSSR 146 (1962) 1401-1403
Crystal structure of batisite, Na2BaTi2Si4O14 = Na2BaTi2O2[Si4O12]
_database_code_amcsd 0012440
10.40 13.85 8.10 90 90 90 *Ima2
.25 .25 0
atom    x    y     z
Na1   .25  .25  .484
Na2    .5 .072  .528
Ba      0 .002     0
Ti1     0 .220 .2831
Ti2     0 .220  .784
Si1  .278 .105  .195
Si2  .278 .104  .798
O1   .367 .182  .727
O2   .128 .115  .740
O3   .334 .001  .793
O4   .128 .103  .293
O5   .367 .190  .312
O6   .292 .092  .032
O7      0 .200  .523
O8      0 .215  .033
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Wohlerite
Download hom/wohlerite.pdf
Shibaeva R I, Belov N V
 
Doklady Akademii Nauk SSSR 146 (1963) 897-900
Crystal structure of wohlerite, Ca2Na(Zr,Nb)[Si2O7](OH)2
_database_code_amcsd 0012441
10.80 10.26 7.26 90 108.95 90 P2_1
atom    x    y    z occ Biso
Na1  .128 .065 .682      .91
Na2  .369 .925 .055      .91
Ca1  .345 .306 .031      .91
Ca2  .152 .696 .200      .91
Ca3  .369 .931 .563      .91
Ca4  .152 .696 .690      .91
Zr1  .345 .306 .548  .5  .91
Nb1  .345 .306 .548  .5  .91
Zr2  .128 .065 .193  .5  .91
Nb2  .128 .065 .193  .5  .91
Si1  .063 .384 .185      .91
Si2  .083 .375 .630      .91
Si3  .433 .618 .615      .91
Si4  .433 .639 .059      .91
O1   .033 .377 .386      .91
O2   .433 .624 .848      .91
O3   .005 .252 .089      .91
O4   .001 .257 .645      .91
O5   .005 .512 .086      .91
O6   .000 .512 .650      .91
O7   .233 .385 .250      .91
O8   .227 .383 .696      .91
O9   .461 .480 .625      .91
O10  .460 .480 .117      .91
O11  .469 .244 .392      .91
O12  .457 .240 .796      .91
O13  .290 .667 .500      .91
O14  .290 .667 .043      .91
OH1  .225 .150 .975      .91
OH2  .250 .100 .467      .91
OH3  .223 .894 .721      .91
F    .229 .894 .241      .91
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Kainosite-(Y)
Download hom/kainositey.pdf
Volodina G F, Rumanova I M, Belov N V
 
Doklady Akademii Nauk SSSR 149 (1963) 173-175
Crystal structure of kaynozite Ca2(Y,Tr)2[Si4O12]CO3*H2O
Note: z(O3) adjusted to match reported bond lengths
_database_code_amcsd 0012442
12.93 14.30 6.73 90 90 90 Pmnb
atom    x    y    z
Ca   .078 .452 .299
Y    .057 .218 .113
Si1  .129 .145 .609
Si2  .129 .430 .836
C     .25 .126 .115
O1   .113 .032 .560
O2   .061 .171 .795
O3   .103 .217 .437
O4    .25 .163 .645
O5   .052 .416 .645
O6   .112 .360 .010
O7    .25 .426 .783
O8   .168 .082 .100
O9    .25 .215 .140
O10   .25 .372 .342
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Bafertisite
Download hom/bafertisite.pdf
Guan Y S, Simonov V I, Belov N V
 
Doklady Akademii Nauk SSSR 149 (1963) 1416-1419
The crystal structure of bafertisite BaFe2TiO[Si2O7](OH)2
_database_code_amcsd 0012443
10.6 13.64 12.47 90 119.5 90 Cm
atom    x    y    z Biso
Ba1  .116    0 .462   .8
Ba2  .616    0 .462   .8
Ba3  .404 .244 .525   .8
Fe1  .005    0 .983   .8
Fe2  .505    0 .983   .8
Fe3  .255 .125 .996   .8
Fe4  .755 .125 .996   .8
Fe5  .005 .246 .988   .8
Ti1  .008    0 .707   .8
Ti2  .508    0 .707   .8
Ti3  .006 .224 .274   .8
Si1  .232 .110 .242   .8
Si2  .732 .110 .242   .8
Si3  .284 .139 .748   .8
Si4  .784 .139 .748   .8
O1   .272    0 .277   .8
O2   .772    0 .277   .8
O3   .156 .124 .093   .8
O4   .393 .174 .310   .8
O5   .157 .132 .308   .8
O6   .656 .124 .093   .8
O7   .893 .174 .310   .8
O8   .657 .132 .308   .8
O9   .208  .25 .715   .8
O10  .123 .095 .677   .8
O11  .371 .124 .683   .8
O12  .364 .132 .895   .8
O13  .623 .095 .677   .8
O14  .871 .124 .683   .8
O15  .864 .132 .895   .8
O16  .104    0 .875   .8
O17  .604    0 .875   .8
O18  .392  .25 .113   .8
OH19 .901    0 .517   .8
OH20 .401    0 .517   .8
OH21 .147 .224 .472   .8
OH22 .392    0 .072   .8
OH23 .892    0 .072   .8
OH24 .115  .25 .913   .8
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Babefphite
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Shashkin D N, Simonov M A, Belov N V
 
Doklady Akademii Nauk SSSR 176 (1967) 1392-1395
Crystal structure of babepfite BaBePO4F = Ba(Be,P)2O4F
_database_code_amcsd 0012446
6.93 16.740 6.93 90 90 90 Fdd2
atom     x    y    z occ Biso
Ba       0    0    0       .7
P     .004 .083 .505  .5   .7
Be    .004 .083 .505  .5   .7
O1    .046 .155  .63  .5   .7
O2       0    0 .598       .7
O3   -.204 .095  .37  .5   .7
O4    .167 .078  .34  .5   .7
F     .167 .078  .34  .5   .7
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Vimsite
Download hom/vimsite.pdf
Shashkin D P, Simonov M A, Belov N V
 
Doklady Akademii Nauk SSSR 182 (1968) 821-824
Crystal structure of a new natural borate vimsite Ca[B2O2(OH)4]
_database_code_amcsd 0012447
10.02 9.71 4.440 90 92 90 C2/c
atom    x    y    z Biso
Ca      0 .208  .25  .92
B    .209 .070 .813  .92
O1   .165 .048 .114  .92
OH2  .359 .084 .799  .92
OH3  .142 .201 .705  .92
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Dellaite
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Ganiev R M, Ilyukhin V V, Belov N V
 
Doklady Akademii Nauk SSSR 190 (1970) 831-834
Crystal structure of cement phase Y=Ca6[Si2O7][SiO4](OH)2
Locality: synthetic
_database_code_amcsd 0012449
6.85 6.95 12.9 90.75 97.33 98.25 P-1
atom    x    y    z Biso
Ca1  .082 .194 .103  .17
Ca2  .192 .206 .489  .17
Ca3  .315 .191 .876  .17
Ca4  .560 .034 .321  .17
Ca5  .894 .468 .291  .17
Ca6  .595 .477 .703  .17
Si1  .618 .291 .098  .17
Si2  .809 .285 .885  .17
Si3  .715 .299 .509  .17
O1   .614 .490 .166  .17
O2   .394 .188 .053  .17
O3   .615 .184 .806  .17
O4   .747 .153 .174  .17
O5   .988 .149 .910  .17
OH6  .229 .165 .300  .17
O7   .850 .130 .486  .17
OH8  .192 .210 .685  .17
O9   .530 .215 .565  .17
O10  .743 .336 .999  .17
O11  .643 .368 .393  .17
O12  .836 .482 .581  .17
O13  .112 .510 .170  .17
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Calciborite
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Shashkin D N, Simonov M A, Belov N V
 
Doklady Akademii Nauk SSSR 195 (1970) 345-348
Crystal structure of calciborite CaB2O4=Ca2[BO3BO]2
_database_code_amcsd 0012450
8.38 13.82 5.006 90 90 90 Pccn
atom    x     y    z Biso
Ca   .386  .143 .123  .56
B1   .537  .139 .624  .56
B2   .742  .052 .365  .56
O1   .391  .185 .633  .56
O2   .742 -.009 .114  .56
O3   .596  .112 .365  .56
O4   .885  .112 .378  .56
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Frolovite
Download hom/frolovite.pdf
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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Epididymite-potassian
 
Naumova I S, Pobedimskaya E A, Pushcharovskii D Y, Belov N V
Altukhova Yu N
 
Doklady Akademii Nauk SSSR 229 (1976) 856-859
Crystal structure of synthetic K2Be2Si6O15 of the epidimite group
Locality: synthetic
Note: c-cell edge altered to reproduce bond lengths
_database_code_amcsd 0012454
7.485 15.453 11.418 90 90 90 Cmc2_1
atom     x     y     z Biso
K1      .5 .2818 .3619 2.48
K2      .5 .3987  .084  .93
Be1  .1489 .3798 .2275  .26
Si1  .2117 .2095 .1336  .61
Si2  .2046 .0556 .3103   .4
Si3      0 .3497 .4659  .32
Si4      0 .4545 .0009  .52
O1    .322    .2 .0109  .67
O2   .2583 .1291 .2164 1.35
O3   .3245 .0764 .4296  .85
O4   .2701 .2958 .1945  .72
O5   .2704 .4623 .2631 1.16
O6       0  .216 .0948 2.36
O7       0 .4063 .1283  .68
O8       0 .0715 .3518  .13
O9       0 .3542  .332  .52
O10      0 .4409 .5256  .95
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Traskite
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Malinovskii Yu A, Pobedimskaya E A, Belov N V
 
Doklady Akademii Nauk SSSR 229 (1976) 1101-1104
Crystal structure of traskite
Note: y(OH1) and z(OH1) adjusted to match reported bond lengths
_database_code_amcsd 0012455
17.89 17.89 12.33 90 90 120 P-6m2
atom      x      y    z occ
Ba1  -.2207  .2207 .243
Ba2   .4222 -.4222   .5
Ba3   .3515  .3618    0
Ba4   .5694 -.5694   .5
Ba5   .2034 -.2034 .238
TiA     2/3    1/3 .271
FeB     1/3    2/3 .240
CaC     1/3    2/3    0
FeD   .4007  .4062 .297 2/3
TiD   .4007  .4062 .297 1/3
Si1    .569  -.569 .139
Si2    .440  -.440 .128
Si3    .092   .358   .5
Si4    .736   .098   .5
O1     .318   .418 .395
O2     .272   .267   .5
O3     .833  -.833   .5
O4     .169  -.169   .5
O5     .403   .311 .385
O6     .571  -.571    0
O7     .472   .095 .179
O8     .387  -.387 .136
O9     .447  -.447    0
O10    .377   .466 .185
O11    .617  -.617 .172
Cl1    .185  -.185    0
Cl2    .791  -.791    0
OH1    .289   .283 .241
OH2    .285  -.285 .388
OH3    .715  -.715 .382
OH4    .509  -.509 .361
Wat1   .878  -.878 .246
Wat2   .088  -.088    0
Wat3   .864  -.864    0
Wat4      0      0   .5
Wat5      0      0    0
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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
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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 = -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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Zwieselite
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Yakubovich O V, Simonov M A, Matvienko E N, Belov N V
 
Doklady Akademii Nauk SSSR 238 (1978) 576-579
The crystal structure of the synthetic finite Fe-term of the series triplite -
zwieselite Fe2(PO4)F
_database_code_amcsd 0012458
11.999 9.890 6.489 90 90 107.72 I2/a
atom      x      y      z U(1,1) U(2,2) U(3,3)  U(1,2)  U(1,3)  U(2,3)
Fe1  .19092 .19415 .97691 .00823 .00633 .01038  .00304  .00304  .00076
Fe2  .09267 .44905 .14738 .00911 .00734 .00569  .00316 -.00088 -.00101
P    .07663 .38279 .65836 .00468 .00569 .00506  .00228  .00000  .00000
O1    .0563  .4763  .8347 .01329 .01329 .00696  .00924 -.00038 -.00304
O2    .9614  .2669  .6079 .00899 .00747 .01177  .00101 -.00291  .00088
O3    .1709  .3137  .7161 .00810 .01329 .01025  .00861  .00202  .00228
O4    .1190  .4808  .4688 .01203 .00886 .00569  .00329  .00050  .00164
F     .2664  .3727  .1444 .01633 .02913 .02431 -.00493  .00266 -.01557
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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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Lithiophosphate
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Bondareva O S, Simonov M A, Belov N V
 
Doklady Akademii Nauk SSSR 240 (1978) 75-77
The crystal structure of the synthetic analogue of the lithiophospate
gamma-Li3PO4
Note: this is the quenchable high-temperature form
_database_code_amcsd 0012460
4.926 6.129 10.483 90 90 90 Pcmn
atom     x     y     z Biso  B(1,1)  B(2,2)  B(3,3)   B(1,2)   B(1,3)   B(2,3)
Li1   .303 .5013 .1635 1.00 .014424 .005324 .001820  .000000  .000000        0
Li2   .206   .75 .4233  1.1 .019575 .004659 .002047        0 -.000968        0
P    .3088   .25 .4114  .37 .003503 .002662 .000864        0  .000145        0
O1   .2038 .0445 .3417  .70 .008860 .003993 .001410 -.001656        0 -.000584
O2   .2941   .25 .0500  .65 .011333 .004060 .000796        0 -.000968        0
O3   .1193   .75 .0900  .63 .005151 .004659 .001592        0 -.000484        0
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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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Ferrotychite
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Malinovskii Yu A, Baturin S V, Belov N V
 
Doklady Akademii Nauk SSSR 249 (1979) 1365-1368
The crystal structure of Fe-tychite
_database_code_amcsd 0012463
13.962 13.962 13.962 90 90 90 *Fd3
.125 .125 .125
atom      x      y      z Biso  B(1,1)  B(2,2)  B(3,3)   B(1,2)   B(1,3)   B(2,3)
Na   .90822   .125   .125 1.42 .001231 .002129 .002244  .000000  .000000  .000846
Fe       .5     .5     .5  .56 .000731 .000731 .000731 -.000026 -.000026 -.000026
S      .125   .125   .125  .85 .001064 .001064 .001064  .000000  .000000  .000000
C    .28077 .28077 .28077  .66 .000846 .000846 .000846  .000000  .000000  .000000
O1   .93631 .93631 .93631 1.41 .001808 .001808 .001808 -.000333 -.000333 -.000333
O2   .22233 .26721 .35078  .94 .001206 .001590 .001000  .000000  .000372  .000218
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Aktashite
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Kaplunik L N,  Pobedimskaya E A, Belov N V
 
Doklady Akademii Nauk SSSR 251 (1980) 96-98
Kristallicheskaya struktura aktashimita Cu6Hg3As4S12
_database_code_amcsd 0012465
13.730 13.730 9.329 90 90 120 R3
atom     x     y     z Biso
Hg    .310 .2263 .0273 1.93
Cu1   .076 .2921 .0222 1.02
Cu2  .3915  .552 .0372  .98
As,  .5610  .178 .0192  .75
As2      0     0     0  .21
S1   .3729 .0899  .104  .45
S2   .4579  .428 .0852  .38
S3   .1186 .1561 .1271  .65
S4   .2036  .475 .1153  .54
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Gorgeyite
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Mukhtarova N N, Kalinin V R, Rastsvetaeva R K, Ilyukhin V V, Belov N V
 
Doklady Akademii Nauk SSSR 252 (1980) 102-105
Crystal structure of gorgeyite K2Ca5(SO4)6*H2O
_database_code_amcsd 0012466
17.519 18.252 6.840 90 90 113.33 B2/b
atom       x      y      z Biso
K     .06662 .08944 .10865 1.70
Ca1   .14857 .48314 .42274  .57
Ca2   .28210 .20681 .37465  .59
Ca3       .5    .25 .08789  .63
S1    .36792 .08811 .41503  .54
S2    .42453 .38308 .09998  .52
S3    .21580 .34618 .38849  .50
O1    .10118 .42389  .1067 1.13
O2    .13631 .34132  .4722 1.07
O3    .41207 .17381  .3614 1.10
O4    .38070 .03539  .2693 1.05
O5    .27828 .07444  .4247  .94
O6    .20250 .28060  .2256 1.14
O7    .26207 .42879  .3288  .99
O8    .39780 .31376  .2344 1.12
O9    .14414 .12189  .4669 1.01
O10   .23774 .17762  .0397  .99
O11   .44686 .45739  .2109 1.24
O12   .00564 .11918  .4841 1.00
Wat13      0    .25  .2308 2.48
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Kalborsite
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Malinovskii Y A, Belov N V
 
Doklady Akademii Nauk SSSR 252 (1980) 611-615
Crystal structure of kalborsite
_database_code_amcsd 0012467
9.851 9.851 13.060 90 90 90 P-42_1c
atom     x     y     z  B(1,1)   B(2,2)  B(3,3)   B(1,2)   B(1,3)   B(2,3)
K1       0     0 .2479 .004637  .004302 .001964  .001237        0        0
K2   .2196 .2182 .0639 .002499  .006647 .002067  .000335  .000389  .000155
Al   .1549 .3901 .3134 .000309  .001520 .000762  .001030  .000466 -.000369
Si1  .3860 .1587 .3067 .000696  .002267 .001070 -.000464  .000253 -.000233
Si2      0    .5 .0057 .001778  .001056 .000835  .000824        0        0
O1   .3026 .2998 .3163 .005462 -.000464 .002404  .000206 -.001069  .000505
O2   .0905 .4027 .4384 .006956  .006234 .000689  .002241  .001865 -.000466
O3   .4017 .0974 .4222 .004070  .003632 .001129  .003091  .000466  .001302
O4   .3113 .0484 .2325 .001675  .001623 .001686  .000773 -.000505 -.001768
O5   .0431 .3051 .2302 .004972  .003839 .003225 -.000953  .000311 -.000933
B        0     0    .5 .002834  .002550 .001671        0        0        0
Oh6  .4446 .3936 .0625 .005822  .003143 .004881  .003066 -.000136 -.000874
Cl       0     0     0 .004019  .004148 .002301        0        0        0
H     .051  .122  .564
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Kovdorskite
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Ovchinnikov V E, Soloveva L P, Pudovkina Z V, Kapustin Yu L, Belov N V
 
Doklady Akademii Nauk SSSR 255 (1980) 351-354
The crystal structure of kovdorskite Mg2(PO4)(OH)*3(H2O)
_database_code_amcsd 0012469
10.35 12.90 4.73 90 102.0 90 P2_1/a
atom     x     y     z Biso
Mg1  .1541 .4882 .0500  .67
Mg2  .9964 .2886 .9339  .63
P    .2196 .3214 .5962  .47
O1   .3493 .2661 .5864  .71
O2   .1380 .2463 .7295  .85
O3   .1388 .3521 .2873  .91
O4   .2560 .4192 .7905  .94
OH5  .9797 .4351 .7720  .83
Wat6 .1659 .6467 .8735 1.14
Wat7 .3228 .5328 .3604 1.28
Wat8 .9861 .1532 .1657 1.44
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Leucosphenite
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Malinovskii Yu A, Yamnova N A, Belov N V
 
Doklady Akademii Nauk SSSR 257 (1981) 1128-1132
The refined crystal structure of the leucosphenite
_database_code_amcsd 0012470
9.814 16.851 7.210 90 93.35 90 C2/m
atom      x      y      z occ Biso  B(1,1)  B(2,2)  B(3,3)  B(1,2)   B(1,3)   B(2,3)
Ba        0      0      0      .74 .001927 .000775 .003426 .001015  .000000 -.000227
Na1      .5 .22182     .5     1.37 .003568 .001373 .004198 .002605  .000000 -.001340
Na2  .30104      0 .49241     1.38 .003594 .000704 .011244 .001605  .000000  .000824
Ti        0 .08552     .5      .35 .000912 .000326 .001399 .000575  .000000  .000186
B    .49228 .08183 .20175  .5  .52 .001302 .000458 .001930 .000924  .001950  .000144
Si3  .49228 .08183 .20175  .5  .52 .001302 .000458 .001930 .000924  .001950  .000144
Si1  .24872 .16586 .76531      .44 .001146 .000493 .001979 .000575 -.000248 -.000082
Si2  .22138 .15308 .18948      .44 .001146 .000475 .001641 .000651 -.000284  .000206
O1   .09309      0 .62514      .50 .001302 .000352 .002461 .000863  .000000 -.000165
O2   .12167 .09214 .28665      .71 .001849 .000810 .003040 .000984 -.000780  .000763
O3   .12080 .16687 .61915      .69 .001797 .000616 .003088 .001060 -.000213 -.000557
O4   .45918      0 .27773      .90 .002344 .000599 .006129 .001090  .000000  .000557
O5       .5 .08837      0     1.23 .003204 .000880 .005115 .002393  .000000  .000124
O6   .18309 .24593 .21368      .75 .001953 .000555 .001979 .001772 -.000213 -.000021
O7   .20389 .13225 .96665      .68 .001771 .000678 .004054 .000742 -.000390  .000268
O8   .62882 .11017 .30800      .67 .001745 .000616 .003281 .000924 -.000886 -.000124
O9   .37885 .14111 .26881      .66 .001719 .000555 .003330 .001015  .000709 -.000062
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Catapleiite
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Ilyushin G D, Voronkov A A, Ilyukhin V V, Nevskii N N, Belov N V
 
Doklady Akademii Nauk SSSR 260 (1981) 623-627
Crystal structure of natural monoclinic catapleiite, Na2ZrSi3O9*2H2O
_database_code_amcsd 0012471
23.917 20.148 7.432 90 90 147.46 B2/b
atom     x     y     z   occ  U(1,1)  U(2,2)  U(3,3)  U(1,2)   U(1,3)   U(2,3)
Na1      0     0    .5 .6667 .043819 .026807 .030703 .029042 -.001815 -.000371
Na2    .25     0   .25 .6667 .066577 .046442 .053624 .043788 -.004157  .006252
Na3    .25     0   .75 .6667 .010880 .005263 .023545 .006437  .002989 -.003729
Na4      0   .25 .5059 .6667 .032274 .039731 .019321 .034390  .000000  .000000
Na5  .2531 .2550 .7568 .6667 .026275 .030369 .028683 .026057  .004562  .010089
Zr1      0     0     0       .013546 .011689 .012244 .011243  .000282 -.000093
Zr2      0   .25 .0074       .012794 .010974 .011236 .010471  .000000  .000000
Si1  .0976 .2221 .2996       .006324 .005217 .004486 .005144 -.001313 -.001331
Si2  .0995 .2252 .7077       .007604 .006589 .003337 .006294  .001722  .001290
Si3  .1972 .5723 .9985       .004183 .003723 .006391 .003268  .000081  .000181
O1   .3661 .9233 .4912       .022414 .029674 .026378 .024586 -.002138 -.002760
O2   .3666 .0586 .5100       .019021 .008094 .030548 .010321 -.000672 -.000928
O3   .0493 .1747 .5045       .009163 .014371 .006936 .008104  .000732  .000456
O4   .0711 .1285 .8027       .024338 .017391 .025717 .018152  .005997  .010263
O5   .0641 .2558 .8058       .026001 .030613 .023728 .026926  .005154 -.000525
O6   .2265 .3544 .6779       .006413 .009724 .007651 .004717 -.001085 -.001768
O7   .0620 .1203 .2020       .030852 .020046 .020921 .022640 -.003884 -.007471
O8   .0690 .2625 .2062       .031777 .025311 .022799 .026254 -.003976  .000952
O9   .2239 .3455 .3262       .009995 .014074 .009649 .008193 -.006103 -.004056
Wat1 .3315 .0362 .0078       .057238 .054624 .066070 .045751 -.004058  .001368
Wat2 .3371 .8816 .9908       .061917 .055961 .054355 .048617 -.007065 -.002559
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Hilairite
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Ilyushin G D, Voronkov A A, Nevskii N N, Ilyukhin V V, Belov N V
 
Doklady Akademii Nauk SSSR 260 (1981) 1118-1120
Crystal structure of hilairite, Na2ZrSi3O9*3H2O
_database_code_amcsd 0012472
10.556 10.556 15.855 90 90 120 R32
atom     x     y     z  occ Biso
Na1      0     0 .1970 .800  7.9
Na2  .3888     0    .5 .678  2.6
Zr1      0     0     0      1.19
Zr2      0     0    .5      1.00
Si   .4174 .4128 .2486       .72
O1   .0921 .1846 .0768      1.19
O2   .0989 .1902 .5720      1.18
O3   .6539     0     0      1.19
O4   .6434     0    .5      1.22
Wat  .5000 .1460 .0630      3.63
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Nabaphite
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Baturin S V, Malinovskii Y A, Belov N V
 
Doklady Akademii Nauk SSSR 266 (1982) 624-627
The crystal structure of nabaphite NaBa[PO4]*9H2O
_database_code_amcsd 0012473
10.7116 10.7116 10.7116 90 90 90 P2_13
atom     x     y     z occ Biso B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3)
Na   .6808 .6808 .6808     2.24  .0048  .0048  .0048 -.0009 -.0009 -.0009
Ba    .052  .052  .052     1.54  .0034  .0034  .0034 -.0001 -.0001 -.0001
P     .428  .428  .428     1.41  .0030  .0030  .0030  .0001  .0001  .0001
O4    .345  .345  .345 .86
O5    .511  .511  .511 .14
O6   .5605 .4379 .3663 .28
O7    .388  .501  .307 .39
O8    .555  .363  .455 .33
Wat1 .4017 .0885 .3383     2.91  .0087  .0043  .0049      0 -.0014 -.0011
Wat2 .2989 .1434  .041     2.70  .0038  .0088  .0053 -.0017 -.0003 -.0020
Wat3 .5961 .2879  .159     2.32  .0031  .0056  .0059  .0015  .0010  .0001
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Ca O4 Si Sr
 
Il'inets A, Nevskii N, Ilyukhin V, Bikbau M, Belov N
 
Doklady Akademii Nauk SSSR 267 (1982) 641-644
The crystal structure of alpha'-modification of dicalcium silicate Ca
(Ca, Sr) Si O4
_cod_database_code 1100022
_database_code_amcsd 0018223
20.871 9.496 5.600 90 90 90 Pna2_1
atom    x    y    z
Sr1  .279 .421 .740
Sr2  .445 .078 .766
Sr3  .111 .078 .752
Ca1  .001 .200 .267
Ca2  .335 .200 .237
Ca3  .168 .299 .246
Si1  .259 .083 .740
Si2  .427 .416 .749
Si3  .092 .416 .760
O1   .111 .065 .318
O2   .445 .067 .322
O3   .249 .194 .531
O4   .065 .328 .987
O5   .227 .156 .981
O6   .083 .309 .542
O7   .281 .436   .3
O8   .333 .061 .820
O9   .166 .431 .813
O10  .403 .328 .978
O11  .002 .056 .753
O12  .403 .341   .5
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Carpholite
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Naumova I S, Pobedimskaya E A, Belov N V
 
Kristallografiya 19 (1974) 1155-1160
Crystal structure of carpholite MnAl2(Si2O6)(OH)4
_database_code_amcsd 0017756
13.831 20.296 5.121 90 90 90 *Ccca
0 .75 .75
atom     x     y     z Biso
Mn       0 .8727   .75  .43
Al1  .1933   .75   .75   .3
Al2      0 .9614   .25  .44
Si   .1941 .8794  .413  .25
OH1  .1035 .8072 .8872  .96
O2   .2063    .8 .4332   .7
O3   .2448 .9114 .6709  .43
O4   .0825 .8993 .3983  .66
OH5  .0687  .967 .9312  .65
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Ca3SiO5
 
Golovastikov N, Matveeva R, Belov N
 
Kristallografiya 20 (1975) 721-729
Crystal structure of tricalcium silicate, 3CaO*SiO2 = C3S
Locality: synthetic
_database_code_amcsd 0017809
11.67 14.24 13.72 105.30 94.20 90 P-1
atom     x     y     z Biso
Ca1  .7102 .0039 .9750  .40
Ca2  .3541 .1525 .6527  .45
Ca3  .6751 .3207 .3351  .51
Ca4  .8454 .1667 .1697  .40
Ca5  .1908 .3284 .8152  .40
Ca6  .3328 .4107 .6483  .45
Ca7  .6476 .0817 .3340  .25
Ca8  .0536 .1663 .6176  .33
Ca9  .6438 .1808 .7226  .43
Ca10 .3830 .3474 .3033  .33
Ca11 .9650 .3339 .3678  .32
Ca12 .0498 .3977 .6244  .33
Ca13 .3604 .0547 .2888  .30
Ca14 .6220 .4145 .7117  .51
Ca15 .9682 .1048 .3762  .37
Ca16 .4651 .0913 .8506  .37
Ca17 .2141 .2419 .4658  .32
Ca18 .8040 .2472 .5175  .33
Ca19 .5363 .4148 .1508  .27
Ca20 .7012 .4880 .9589  .28
Ca21 .7241 .2378 .9700  .31
Ca22 .3039 .2766 .0251  .54
Ca23 .8729 .0824 .8173  .30
Ca24 .1371 .4262 .1848  .34
Ca25 .0205 .2604 .9897  .50
Ca26     0     0     0  .41
Ca27     0    .5     0  .30
Ca28    .5     0    .5  .13
Ca29    .5    .5    .5  .12
Si1  .8322 .4165 .1646  .20
Si2  .4748 .3440 .8710  .21
Si3  .1616 .0800 .8192  .04
Si4  .8002 .0183 .5467  .23
Si5  .1922 .4972 .4486  .25
Si6  .5221 .1553 .1222  .15
Si7  .1492 .1806 .2057  .17
Si8  .8709 .3207 .7842  .17
Si9  .4977 .2486 .5043  .23
O1   .0339 .1943 .2619  .41
O2   .5127 .2655 .1925  .67
O3   .6528 .1486 .0807  .62
O4   .1584 .0685 .1427  .59
O5   .2204 .2685 .6427  .34
O6   .5037 .0541 .6743  .31
O7   .4211 .1297 .0254  .60
O8   .2625 .2060 .2903  .54
O9   .6673 .0923 .8532  .57
O10  .0105 .2584 .4944  .38
O11  .5133 .0806 .1910  .45
O12  .1592 .2553 .1291  .55
O13  .8279 .3950 .4729  .48
O14  .3124 .4978 .4018  .37
O15  .1825 .4137 .5105  .59
O16  .3379 .4353 .1771  .50
O17  .1610 .3931 .9860  .28
O18  .0880 .4729 .3560  .53
O19  .2777 .0582 .7617  .52
O20  .9492 .4026 .1070  .59
O21  .1610 .1919 .8857  .39
O22  .1468 .0064 .8928  .42
O23  .8031 .1819 .3337  .33
O24  .8955 .1402 .9995  .37
O25  .5583 .4518 .3380  .46
O26  .0487 .0587 .7321  .40
O27  .6123 .2397 .4460  .36
O28  .7683 .0509 .6645  .48
O29  .4446 .3903 .9879  .39
O30  .6109 .3254 .8630  .57
O31  .9981 .3075 .7361  .49
O32  .6869 .0169 .4682  .83
O33  .8604 .2449 .8521  .52
O34  .7189 .3952 .0860  .36
O35  .7741 .3028 .6875  .56
O36  .8915 .0963 .5267  .52
O37  .8639 .4292 .8575  .35
O38  .4144 .1476 .4653  .59
O39  .1459 .0887 .4737  .65
O40  .8270 .3351 .2302  .43
O41  .3964 .2440 .8327  .56
O42  .5193 .2654 .6264  .46
O43  .4178 .3379 .4840  .42
O44  .1820 .4733 .7596  .36
O45  .4400 .4192 .8047  .41
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Ca3SiO5
 
Golovastikov N, Matveeva R, Belov N
 
Kristallografiya 20 (1975) 721-729
Crystal structure of tricalcium silicate, 3CaO.SiO2 = C3S
_database_code_amcsd 0017826
11.67 14.24 13.72 105.5 94.33 90. P-1
atom     x     y     z Biso
Ca1  .7102 .0039  .975  .40
Ca2  .3541 .1525 .6527  .45
Ca3  .6751 .3207 .3351  .51
Ca4  .8454 .1667 .1697  .40
Ca5  .1908 .3284 .8152  .40
Ca6  .3328 .4107 .6483  .45
Ca7  .6476 .0817 .3340  .25
Ca8  .0536 .1663 .6176  .33
Ca9  .6438 .1808 .7226  .43
Ca10 .3830 .3474 .3033  .33
Ca11 .9650 .3339 .3678  .32
Ca12 .0498 .3977 .6244  .33
Ca13 .3604 .0547 .2888  .30
Ca14 .6220 .4145 .7117  .51
Ca15 .9682 .1048 .3762  .37
Ca16 .4651 .0913 .8506  .37
Ca17 .2141 .2419 .4658  .32
Ca18 .8040 .2472 .5175  .33
Ca19 .5363 .4148 .1508  .27
Ca20 .7012 .4880 .9589  .28
Ca21 .7241 .2378 .9700  .31
Ca22 .3039 .2766 .0251  .54
Ca23 .8729 .0824 .8173  .30
Ca24 .1371 .4262 .1848  .34
Ca25 .0205 .2604 .9897  .50
Ca26     0     0     0  .41
Ca27     0    .5     0  .30
Ca28    .5     0    .5  .13
Ca29    .5    .5    .5  .12
Si1  .8322 .4165 .1646  .20
Si2  .4748 .3440 .8710  .21
Si3  .1616 .0800 .8192  .04
Si4  .8002 .0183 .5467  .23
Si5  .1922 .4972 .4486  .25
Si6  .5221 .1553 .1222  .15
Si7  .1492 .1806 .2057  .17
Si8  .8709 .3207 .7842  .17
Si9  .4977 .2486 .5043  .23
O1   .0339 .1943 .2619  .41
O2   .5127 .2655 .1925  .67
O3   .6528 .1486 .0807  .62
O4   .1584 .0685 .1427  .59
O5   .2204 .2685 .6427  .34
O6   .5037 .0541 .6743  .31
O7   .4211 .1297 .0254  .60
O8   .2625 .2060 .2903  .54
O9   .6673 .0923 .8532  .57
O10  .0105 .2584 .4944  .38
O11  .5133 .0806 .1910  .45
O12  .1592 .2553 .1291  .55
O13  .8279 .3950 .4729  .48
O14  .3124 .4978 .4018  .37
O15  .1825 .4137 .5105  .59
O16  .3379 .4353 .1771  .50
O17  .1610 .3931 .9860  .28
O18  .0880 .4729 .3560  .53
O19  .2777 .0582 .7617  .52
O20  .9492 .4026 .1070  .59
O21  .1610 .1919 .8857  .39
O22  .1468 .0064 .8928  .42
O23  .8031 .1819 .3337  .33
O24  .8955 .1402 .9995  .37
O25  .5583 .4518 .3380  .46
O26  .0487 .0587 .7321  .40
O27  .6123 .2397 .4460  .36
O28  .7683 .0509 .6645  .48
O29  .4446 .3903 .9879  .39
O30  .6109 .3254 .8630  .57
O31  .9981 .3075 .7361  .49
O32  .6869 .0169 .4682  .83
O33  .8604 .2449 .8521  .52
O34  .7189 .3952 .0860  .36
O35  .7741 .3028 .6875  .56
O36  .8915 .0963 .5267  .52
O37  .8639 .4292 .8575  .35
O38  .4144 .1476 .4653  .59
O39  .1459 .0887 .4737  .65
O40  .8270 .3351 .2302  .43
O41  .3964 .2440 .8327  .56
O42  .5193 .2654 .6264  .46
O43  .4178 .3379 .4840  .42
O44  .1820 .4733 .7596  .36
O45  .4400 .4192 .8047  .41
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Arrojadite-(KFe)
 
Krutik V M, Pushcharovskii D Y, Podebimskaya E A, Belov N V
 
Kristallografiya 24 (1979) 743-750
Crystal structure of arrojadite
Locality: Nickel Plate mine, South Dakota, USA
_database_code_amcsd 0014185
16.476 24.581 9.996 90 90 105.79 B2/b
atom     x      y      z occ Biso
FeX1 .4664  .6001  .2550      .84
FeX2 .4783  .5969  .7497     1.42
FeX3 .2958  .6478  .2986     1.12
FeX4 .2816  .6570  .7057     1.58
MnX5 .2882  .7327 -.0113     1.02
FeX6 .3936  .3601  .0155      .86
FeX7 .2218  .4761  .3920     1.52
AlX8     0      0      0      .85
NaA1     0    .25 -.0018 .25  .71
KA1      0    .25 -.0018 .25  .71
BaA1     0    .25 -.0018 .25  .71
SrA1     0    .25 -.0018 .25  .71
NaA2    .5     .5      0     1.81
NaA3 .1331  .1207  .0155  .5  .89
CaA3 .1331  .1207  .0155  .5  .89
P1   .3734  .4606  .2512      .37
P2   .3694  .5765  .5340      .51
P3   .3569  .2946  .3004      .64
P4   .3704  .2879  .7260      .47
P5   .3864  .6298 -.0102     2.12
P6   .3981  .4523  .7684      .55
O1   .3913  .5197  .1878      .94
O2   .2766  .4363  .2568     1.46
O3   .4146  .4236  .1662      .70
O4   .4043  .4631  .3958      .68
O5   .2908  .0285  .4631     1.64
O6   .1201  .3904  .0975     1.24
O7   .3703  .6138  .6580     1.06
O8   .4491  .5549  .5561      .47
O9   .4414  .3348  .3465     1.10
O10  .2824  .3170  .3583     1.49
O11  .3491  .2354  .3548     1.83
O12  .3518  .2941  .1418      .85
O13  .4534  .3293  .6754     1.18
O14  .2938  .3062  .6665     1.29
O15  .3683  .2291  .6744     1.14
O16  .1298  .2105  .3813     1.86
O17  .3882  .6380  .1392     1.10
O18  .4748  .1320  .0630      .89
O19  .3545  .1765  .0799     2.04
O20  .3179  .0741  .0405 .34 4.05
OH20 .3179  .0741  .0405 .33 4.05
F20  .3179  .0741  .0405 .33 4.05
O21  .0457  .0486  .1463      .49
O22  .0640  .0800  .3704      .79
O23  .1952  .0766  .2340     1.02
O24  .4053  .0133  .1853 .34 1.02
OH24 .4053  .0133  .1853 .33 1.02
F24  .4053  .0133  .1853 .33 1.02
F25  .2311  .1392  .4979     1.41
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Datolite
Download hom/datolite.pdf
Pavlov P V, Belov N V
 
Soviet Physics Crystallography 4 (1959) 300-314
The structures of herderite, datolite and gadolinite determined by direct
methods
Locality: origin of crystal not given
_database_code_amcsd 0015536
9.62 7.60 4.84 90 90. 90 P2_1/a
atom    x    y    z
Ca   .339 .108 .990
B    .340 .410 .576
Si   .086 .262 .471
O1   .040 .395 .242
O2   .460 .304 .671
O3   .210 .327 .676
O4   .142 .092 .320
OH5  .336 .415 .258
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Herderite
Download hom/herderite.pdf
Pavlov P V, Belov N V
 
Soviet Physics Crystallography 4 (1959) 300-314
The structures of herderite, datolite and gadolinite determined by direct
methods
Locality: not given, but the crystal was natural
_database_code_amcsd 0015537
9.80 7.68 4.80 90 90.1 90 P2_1/a
atom    x    y    z
Ca   .330 .113 .995
Be   .333 .408 .558
P    .079 .269 .475
O1   .041 .397 .250
O2   .456 .278 .650
O3   .195 .343 .673
O4   .141 .111 .333
F    .330 .417 .209
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Seidozerite
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Simonov V I, Belov N V
 
Soviet Physics Crystallography 4 (1960) 146-157
The determination of the structure of seidozerite
_database_code_amcsd 0015540
5.53 7.10 18.30 90 102.43 90 P2/c
atom     x    y    z occ
Zr    .200 .119 .074 .72
Ti    .200 .119 .074 .25
Mn      .5 .350  .25 .46
Mg      .5 .350  .25 .34
Fe2+    .5 .350  .25 .10
Ti       0 .111  .25 .76
Nb       0 .111  .25 .04
Al       0 .111  .25 .10
Fe3+     0 .111  .25 .09
SiI   .718 .384 .104
SiII  .718 .843 .104
NaI   .195 .611 .069 .90
CaI   .195 .611 .069 .10
NaII     0 .613  .25 .90
CaII     0 .613  .25 .10
NaIII   .5 .860  .25 .90
CaIII   .5 .860  .25 .10
OI    .719 .615 .105
OII   .438 .327 .070
OIII  .438 .907 .071
OIV   .908 .318 .050
OV    .915 .912 .056
OVI   .804 .314 .191
OVII  .804 .915 .192
OVIII .243 .121 .185
FOH   .294 .570 .193
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Lovozerite
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Ilyukhin V V, Belov N V
 
Soviet Physics Crystallography 5 (1960) 186-198
Derivation of the structure of lovozerite from sections of the three-dimensional Patterson function
_database_code_amcsd 0015541
10.48 10.2 7.33 90 92.5 90 C2
atom     x       y       z occ Biso
Zr       0       0       0     1.75
Si1  .2110   .4950   .2650     1.75
Si2  .4950   .2320   .7090     1.75
Si3    .48    .782    .709     1.75
O1    .188    .020    .893     1.75
O2    .270    .495    .470     1.75
O3    .371    .135    .740     1.75
O4    .375    .870    .780     1.75
O5    .628    .170    .754     1.75
O6    .610    .840    .813     1.75
O7      .5    .275      .5     1.75
O8      .5    .745      .5     1.75
O9    .040    .855    .176     1.75
O10   .066    .135    .196     1.75
Na1   .248    .246       0     1.75
Na2      0    .015      .5  .5 1.75
OH2      0    .015      .5  .5 1.75
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Rosenbuschite
Download hom/rosenbuschite.pdf
Shibaeva R P, Simonov V I, Belov N V
 
Soviet Physics Crystallography 8 (1963) 406-413
Crystal structure of the Ca,Na,Zr,Ti silicate rosenbuschite, Ca3.5Na2.5Zr(Ti,Mn,Nb)[Si2O7]2F2O(F,O)
Locality: Kol'skii Peninsula, Russia
_database_code_amcsd 0015546
10.12 11.39 7.27 91.33 99.67 111.83 P-1
atom     x    y    z occ Biso
Zr    .355 .283 .092     1.00
Ti1      0    0    0  .5 1.00
Mn1      0    0    0  .5 1.00
Ti2      0   .5    0  .5 1.00
Mn2      0   .5    0  .5 1.00
Ca1   .365 .788 .092     1.00
Ca2   .365 .788 .583     1.00
Ca3   .003  .25 .754     1.00
Ca4      0    0   .5     1.00
Na1   .355 .283 .583     1.00
Na2  -.003  .25 .246     1.00
Na3      0   .5   .5     1.00
Si1   .285 .013 .347     1.00
Si2   .285 .013 .797     1.00
Si3   .283 .506 .347     1.00
Si4   .283 .506 .797     1.00
O1    .268 .013 .563     1.00
O2    .268 .506 .563     1.00
O3    .375 .156  .32     1.00
O4    .367 .156 .875     1.00
O5    .363 .918  .32     1.00
O6     .36 .918 .853     1.00
O7    .118 .967 .233     1.00
O8    .118 .967 .825     1.00
O9    .392  .65 .325     1.00
O10   .392  .65 .875     1.00
O11   .358 .402 .308     1.00
O12    .34 .402 .875     1.00
O13   .125 .467 .233     1.00
O14   .128 .472 .829     1.00
O15   .125 .183  .03     1.00
O16   .117 .683  .03     1.00
F1    .117 .208 .525     1.00
F2    .125   .7 .525     1.00
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Innelite
Download hom/innelite.pdf
Chernov A N, Ilyukhin V V, Maksimov B A, Belov N V
 
Soviet Physics Crystallography 16 (1971) 65-69
Crystal structure of innelite - Na2Ba3(Ba,K,Mn)(Ca,Na)Ti(TiO2)2[Si2O7]2(SO4)2
Locality: Inaglinskii Massif, Southern Yakusk, Russia
_database_code_amcsd 0015554
14.76 7.14 5.38 90 95 99 P1
atom     x     y     z occ
Na1   .681  .423  .270
Na2   .677  .662  .761
NaM   .678  .149  .784 .33
CaM   .678  .149  .784 .16
MgM   .678  .149  .784 .27
FeM   .678  .149  .784  .2
Ba1      0     0     0
Ba2   .299  .293 .0624
Ba3  .0784  .537  .513
Ba4   .302  .842  .575
Ti1   .488  .368  .602
Ti2   .677  .916  .319
Ti3   .889  .480  .976
Si1   .495  .652  .108
Si2   .500 .0791 .0982
Si3   .877  .195  .473
Si4   .875  .760  .474
S1    .204  .705  .045
S2    .164  .122  .528
O1    .452  .858  .106
O2    .610  .895  .606
O3    .919  .295  .233
O4    .447  .542  .845
O5   .0957  .689 .0458
O6    .918  .288  .733
O7    .771  .445  .952
O8    .763  .742  .452
O9    .125  .212  .767
O10   .129  .217  .295
O11   .130  .919  .558
O12   .264  .150  .561
O13   .234  .615  .284
O14   .238  .619  .833
O15   .244  .919 .0721
O16   .917  .675  .233
O17   .919  .686  .741
O18   .599  .407  .605
O19   .451  .172  .867
O20   .453  .148  .348
O21   .450  .538  .333
O22   .915  .994  .495
O23   .767  .127  .444
O24   .600  .114  .127
O25   .607  .683  .108
O26   .752  .919 .0167
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Betalomonosovite
 
Rastsvetaeva R K, Sirota M I, Belov N V
 
Soviet Physics Crystallography 20 (1975) 158-160
Crystal structure of betalomonosovite
_database_code_amcsd 0015566
5.34 14.26 14.229 102.55 105.87 89.1 P-1
atom    x    y    z
Na1  .800 .050 .010
Na2  .143 .452 .977
Na3  .103 .236 .264
Na4  .930 .258 .750
Na5  .829 .141 .622
Na6  .660 .478 .375
Na7  .342 .003 .637
Ti1  .778 .312 .008
Ti2  .245 .189 .992
Ti3  .058 .477 .221
Ti4  .936 .024 .777
Si1  .559 .329 .199
Si2  .453 .173 .801
Si3  .518 .118 .181
Si4  .484 .388 .819
P1   .158 .131 .445
P2   .728 .376 .558
O1   .481 .300 .081
O2   .522 .191 .915
O3   .983 .209 .061
O4   .003 .279 .923
O5   .404 .099 .066
O6   .530 .401 .934
O7   .966 .416 .096
O8   .067 .077 .917
O9   .826 .086 .216
O10  .219 .446 .781
O11  .577 .233 .239
O12  .434 .278 .778
O13  .865 .370 .246
O14  .188 .106 .749
O15  .278 .074 .206
O16  .690 .434 .774
O17  .353 .400 .238
O18  .673 .121 .757
O19  .169 .025 .376
O20  .828 .460 .638
OH21 .208 .228 .430
O22  .814 .290 .596
O23  .895 .123 .466
OH24 .414 .379 .532
OH25 .832 .366 .464
O26  .390 .130 .533
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Tundrite-(Ce)
Download hom/tundritece.pdf
Shumyatskaya N G, Voronkov A A, Ilyukhin V V, Belov N V
 
Soviet Physics Crystallography 21 (1976) 399-405
Tundrite, Na2Ce2TiO2[SiO4](CO3)2 -
refinement of the crystal structure and chemical formula
Locality: Khibiny Massif, Kola Peninsula, Russia
Note: y(O11) adjusted to match reported bond lengths
_database_code_amcsd 0015572
7.560 13.957 5.040 101.12 70.87 100.02 P-1
atom     x     y     z Biso
Na1      0     0    .5 1.82
Na2  .1405 .4747 .1748 2.08
Na3     .5    .5    .5 3.26
Ce1  .6565 .7787 .5923  .83
Ce2  .2181 .7776 .3103 1.04
Ti   .6100 .9997 .1947  .10
Si   .9610 .8578 .9115  .37
C1   .7914 .3534 .2433 1.22
C2   .5993 .6535 .0623  .71
O1   .9335 .7563 .7068  .66
O2   .7925 .9172 .9089  .81
O3   .1613 .9167 .7245  .70
O4   .9563 .8430 .2243  .88
O5   .4053 .9185 .0677  .81
O6   .5504 .9189 .4993  .74
O7   .8735 .3813 .9915  .01
O8   .8096 .4043 .4623 2.41
O9   .3343 .3761 .7702 1.46
O10  .4046 .3923 .1771 1.37
O11  .3076 .7358 .7489 1.24
O12  .5458 .7415 .1339  .91
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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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Velikite
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Kaplunnik L N, Pobedimskaya E A, Belov N V
 
Soviet Physics Crystallography 22 (1977) 99-100
Crystal structure of velikite Cu3.75Hg1.75Sn2S8
Locality: Khaidarkan, Kyrgyzstan
_database_code_amcsd 0015574
5.542 5.542 10.908 90 90 90 I-42m
atom     x     y     z  occ  Biso
Cu      .5     0 .2498  .40 1.863
Zn      .5     0 .2498  .07 1.863
Hg       0     0     0 .875  .523
Sn       0     0    .5      1.477
S    .2435 .2435 .3533      1.356
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Solongoite
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Yamnova N A, Simonov M A, Belov N V
 
Soviet Physics Crystallography 22 (1977) 356-357
Refined crystal structure of solongoite Ca2[B3O4(OH)4]Cl
_database_code_amcsd 0015575
7.975 12.571 7.237 90 90 86.14 P2_1/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  .09054 .23788 .15660  .75 .003001 .001001 .004296  .000100  .000000  .000468
Ca2  .51673 .29785 .35715  .68 .004304 .000731 .002864 -.000025 -.000608  .000055
B1    .7950  .3901 -.0006  .61 .003238 .000556 .003628  .000075 -.000564 -.000110
B2    .4002  .0851  .2253  .63 .003356 .000636 .003341  .000000  .000130  .000165
B3    .3300  .4280  .0873  .64 .003119 .000842 .003580  .000150  .000304 -.000110
O2    .3374  .3207  .0738  .71 .003988 .000572 .004105  .000050  .000347 -.000083
O5    .4274  .4736  .2227  .68 .004107 .000540 .004057  .000401 -.000608 -.000441
O6    .3236  .1518  .3726  .65 .003593 .000572 .003628 -.000025  .001042 -.000275
O8    .7753  .5067  .0223  .79 .004383 .000667 .004582  .000100 -.001259  .000000
Oh1   .2902  .0957  .0567  .81 .004146 .001065 .003628  .000025 -.000781  .000165
Oh3   .5577  .1327  .1692  .78 .003238 .001160 .004296 -.000426  .001085  .000083
Oh4   .7812  .3372  .1823  .85 .005449 .001128 .002625  .000125 -.000174  .000413
Oh7   .0301  .1385  .4264  .76 .002764 .001033 .004678 -.000025  .000000  .000055
H1     .239   .054   .042    6
H2     .971   .100   .431    4
H3     .822   .359   .258    3
H4     .642   .106   .203    5
Cl    .1006 .38567  .4360 1.50 .007424 .001780 .008115 -.000777  .001693 -.000303
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Nickelboussingaultite
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Treushnikov E N, Kuskov V I, Soboleva L V, Belov N V
 
Soviet Physics Crystallography 23 (1978) 30-41
Distribution of electron density in nickel ammonium sulphate hexahydrate
[Ni*6H2O](NH4)2(SO4)2 from x-ray diffraction data
Locality: synthetic
_database_code_amcsd 0015578
6.243 9.484 12.467 90 90 112.067 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)
N     .77845  .13556 .34633      .01744 .00669 .00446 .00289  .00074  .00047
H7      .634    .087   .356  1.8
H8      .808    .213   .305  1.3
H9      .841    .071   .338  1.8
H10     .831    .175   .416  2.3
Ni        .5      .5     .5      .01062 .00301 .00187 .00177  .00017  .00034
S     .16861 -.09238 .36337      .01283 .00372 .00222 .00244  .00039  .00004
O1   -.06436 -.11650 .32312      .01600 .00999 .00349 .00563  .00098 -.00046
O2    .32473 -.08593 .27243      .01744 .01064 .00330 .00535  .00119  .00196
O3    .26179  .04864 .42481      .03448 .00512 .00525 .00339 -.00133 -.00258
O4    .15884 -.22062 .43327      .01869 .00551 .00351 .00330  .00136 -.00033
O5    .29735 -.00195 .06649      .01410 .00688 .00301 .00351  .00025 -.00033
O6    .00597  .16859 .10708      .01785 .00595 .00349 .00461 -.00115  -.0009
O7    .30469  .33931 .38990      .01772 .00530 .00293 .00217 -.00031 -.00033
H1      .415    .086   .072  1.7
H2      .789    .471   .362  1.9
H3      .902    .213   .090  1.6
H4      .145    .241   .125   .6
H5      .371    .364   .322  1.9
H6      .291    .243   .408  1.6
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Zorite
Download hom/zorite.pdf
Sandomirskii P A, Belov N V
 
Soviet Physics Crystallography 24 (1979) 686-693
The OD structure of zorite
Locality: central natrolite region, Yubileinaya pegmatoid vein, Lovozero massif
_database_code_amcsd 0015580
23.241 7.238 6.955 90 90 90 Cmmm
atom     x     y     z  occ Biso
Ti1    .25   .25     0   .9  .71
Nb1    .25   .25     0   .1  .71
Ti2      0    .5 .0457  .25 1.53
Si1  .1618     0 .2697       .68
Si2  .0639 .0943     0   .5  .82
Na1    .25   .25    .5   .5  2.2
Na2  .3654     0 .2182   .5  3.9
O1   .1545     0    .5       1.7
O2   .0952     0 .1878       1.6
O3    .194 .1853 .2036       1.7
O4   .2208    .5     0       1.1
O5       0     0     0       1.0
O6   .0602 .3197     0   .5  2.3
O7   .0112    .5 .2826 .125  2.2
Wat1 .2949 .0537    .5   .5  4.0
Wat2 .0811 .3824    .5  .25  6.1
Wat3  .072    .5    .5 .125
Wat4    .1    .3    .5  .25
Wat5   .03   .09    .5  .25
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Reinhardbraunsite
Download hom/reinhardbraunsite.pdf
Kuznetsova T P, Nevskii N N, Ilyukhin V V, Belov N V
 
Soviet Physics Crystallography 25 (1980) 91-92
Refinement of the crystal structure of calcium chondrodite Ca5[SiO4]2(OH)2=Ca(OH)2*2Ca2SiO4
Locality: synthetic
_database_code_amcsd 0015581
8.9207 11.4481 5.0759 90 90 108.32 P2_1/b
atom     x     y      z B(1,1) B(2,2) B(3,3) B(1,2)  B(1,3)  B(2,3)
Ca1      0     0      0 .00152 .00112 .00358 .00011 -.00143 -.00056
Ca2  .1875 .3301  .0004 .00152 .00087 .00550 .00092 -.00053  .00053
Ca3  .4185 .1195 -.0100 .00151 .00122 .00544 .00104  .00123  .00003
Si1  .2006 .1452  .4259 .00107 .00090 .00212 .00074  .00008  .00016
O1   .2065 .0156  .2946 .00246 .00116 .00576 .00146 -.00029 -.00015
O2   .0442 .1699  .2961 .00166 .00147 .00704 .00163  .00000  .00077
O3   .3534 .2524  .2984 .00148 .00114 .00779 .00032  .00076  .00032
O4   .1996 .1464  .7450 .00238 .00158 .00452 .00107  .00024  .00068
OH5  .4006 .4422  .7448 .00367 .00382 .03290 .01255  .04120  .01630
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Clinophosinaite
Download hom/clinophosinaite.pdf
Krutik V M, Pushcharovsky D Y, Khomyakov A P, Pobedimskaya E A, Belov N V
 
Soviet Physics Crystallography 25 (1980) 138-142
Anion radical of mixed type (four [S4O12] rings and P orthotetrahedra)
in the structure of monoclinic fosinaite
Locality: Khibiny pegmatites, Kola Peninsula, Russia
_database_code_amcsd 0015582
7.303 12.201 14.715 90 91.93 90 P2/c
atom     x     y      z occ Biso B(1,1)  B(2,2)  B(3,3)  B(1,2)  B(1,3)  B(2,3)
Na1      0 .4622    .25     2.01 .00807  .00270  .00313  .00000 -.00011  .00000
Na2      0 .1709    .25     2.56 .01548  .00204  .00386  .00000  .00130  .00000
Na3     .5 .1251    .75     4.17 .03299  .00156  .00943  .00000 -.01462  .00000
Na4     .5 .1641    .25     3.18 .02792  .00251  .00406  .00000 -.00589  .00000
Na5     .5 .4545    .25     1.84 .00901  .00151  .00271  .00000 -.00142  .00000
Na6     .5    .5      0      .72 .00413  .00099  .00062 -.00056 -.00074  .00080
Na7  .4841 .1760 -.0055     2.70 .01116  .00557  .00265 -.00221  .00095 -.00048
Na8  .2552 .3378  .3907      .96 .00642  .00204  .00094  .00019  .00009  .00008
Na9  .2672 .0041  .1165     3.49 .01914  .00149  .00732 -.00019 -.00093  .00114
Ca1      0    .5      0      .49 .00272  .00112  .00079 -.00064  .00016  .00022
Ca2      0 .1434    .75     1.46 .01116  .00099  .00150  .00000  .00309  .00000
Ca3  .0002 .1909  .5147     1.22 .00488  .00398  .00082  .00165 -.00021  .00029
Si1  .3005 .3157  .6391      .53 .00337  .00131  .00060 -.00016 -.00037  .00004
Si2  .2658 .3578  .8405      .47 .00286  .00149  .00057  .00016  .00002  .00004
P1   .2543 .3066  .1340      .62 .00337  .00131  .00060  .00005 -.00037  .00018
P2   .2431 .0281  .3797      .87 .00319  .00127  .00077 -.00016 -.00021  .00004
O1   .2496 .1878  .6499     1.36 .01023  .00102  .00186 -.00008  .00041  .00020
O2   .2144 .3681  .5477     1.63 .01177  .00285  .00056  .00283 -.00065  .00001
O3   .4759 .3203  .8651     2.92 .00511  .01209  .00225  .00350 -.00007  .00051
O4   .2538 .3879  .7298     1.47 .01299  .00179  .00049  .00098 -.00034 -.00009
O5   .2183 .4689  .8900     1.36 .01450  .00127  .00145 -.00022  .00074 -.00055
O6   .1427 .2526  .8593     2.19 .01346  .00251  .00267 -.00280  .00237  .00008
O7   .2586 .1858  .1043     2.08 .01304  .00075  .00312  .00016  .00065 -.00032
O8   .2509 .3155  .2379     1.62 .00774  .00466  .00041 -.00126 -.00018  .00029
O9   .0743 .3545  .0925     1.27 .00370  .00275  .00189  .00042 -.00104  .00062
O10  .4223 .3644  .0999     1.21 .00375  .00325  .00168 -.00073 -.00021  .00101
O11  .2348 .1501  .4082     1.87 .00962  .00238  .00337 -.00008  .00072 -.00167
O12  .0742 .0263  .9147  .5 3.87 .01173  .00275  .01296 -.00078  .00871 -.00146
O13  .2080 .0151  .2796  .5 3.83 .06471  .00470  .00265 -.00039  .00202 -.00068
O14  .4226 .0206  .9088  .5 3.69 .01107  .00458  .01231 -.00129 -.00638 -.00078
O15  .3854 .0185  .3028  .5  .87 .01182 -.00055 -.00022  .00381  .00372  .00094
O16  .2615 .0517  .9565  .5 3.19 .04092  .00678  .00139 -.01049  .00708 -.00501
O17  .0668 .0121  .3149  .5 3.06 .00605 -.00272  .00462  .00044  .01322  .00108
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Legrandite
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Pushcharovskii D Y, Pobedimskaya E A, Belov N V
 
Soviet Physics Doklady 16 (1971) 419-421
The crystal structure of legrandite Zn2[AsO4]OH*H2O
Locality: Ojuela mine, Mexico
_database_code_amcsd 0015593
12.76 7.93 10.21 90 104.4 90 P2_1/c
atom    x    y    z
Zn1  .362 .305 .128
Zn2  .747 .331 .038
Zn3  .990 .242 .059
Zn4  .596 .049 .111
As1  .850 .055 .281
As2  .615 .422 .285
O1   .642 .337 .448
O2   .268 .454 .256
O3   .866 .181 .156
O4   .659 .285 .186
O5   .050 .406 .206
O6   .860 .158 .419
O7   .318 .100 .210
O8   .475 .446 .241
OH1  .272 .080 .467
OH2  .442 .343 .514
Wat1 .088 .234 .435
Wat2 .077 .030 .142
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Barylite
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Abrashev K K, Ilyukhin V V, Belov N V
 
Soviet Physics Crystallography 9 (1965) 691-699
Crystal structure of barylite, BaBe2Si2O7
Coordinates of x(O2), z(O3), x(O7), z(Be1) modified acording to ICSD
Locality: Vishnevye Hills, USSR
_database_code_amcsd 0019221
9.79 11.01 4.63 90 90 90 Pn2_1a
atom     x     y    z
Ba    .142   .75  .25
Bel   .175  .001 -.25
Be2  -.170  .005  .25
Si1  -.096   .88 -.25
Si2    .10  .125  .25
O1    .073  .897  .72
O2     .87  .885 .130
O3    .181   .03 .402
O4    -.13   .75 .690
O5    -.07  .110 .210
O6   -.185 -.025 .595
O7     .11  .115 .874
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Manganoneptunite
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Borisov S V, Klevtsova R F, Bakakin V V, Belov N V
 
Soviet Physics Crystallography 10 (1966) 684-689
The crystal structure of neptunite
Locality: Lovozero, Russia
_database_code_amcsd 0018809
16.41 12.55 10.03 90 115.5 90 C2/c
atom    x    y    z occ Biso
K       0 .569 .250      .30
Na   .241  .22 .805     2.26
Li      0 .074 .250      .25
Mn   .160 .185 .398 .73  .52
Fe   .160 .185 .398 .27  .52
Ti   .090 .939 .116      .38
Si1  .026 .278 .091      .70
Si2  .103 .844 .414      .55
Si3  .232 .524 .399      .47
Si4  .147 .411 .559     1.00
O1   .106 .286 .250      .07
O2   .033 .172 .418     3.00
O3   .210 .307 .587     3.00
O4   .123 .043 .253     1.10
O5   .202 .071 .580     -.55
O6   .049 .948 .431     1.29
O7   .113 .818 .277     1.66
O8   .164 .517 .484      .19
O9   .166 .457 .729      .60
O10  .039 .374 .471      .80
O11  .289 .631 .470     1.16
O12  .431 .758 .524      .68
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Willemite
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Hang C, Simonov M A, Belov N V
 
Soviet Physics Crystallography 15 (1970) 387-390
Crystal structures of willemite Zn2[SiO4] and its germanium analog Zn2[GeO4]
Locality: Synthetic
_database_code_amcsd 0018744
8.628 8.628 8.628 107.87 107.87 107.87 R-3
atom    x    y     z
Zn1  .793 .562  .385
Zn2  .128 .897   .72
Si   .459 .225  .051
O1   .329 .019 -.027
O2   .614 .307  .258
O3   .971 .639   .64
O4   .553 .229 -.092
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Zn2[GeO4]
 
Hang C, Simonov M A, Belov N V
 
Soviet Physics Crystallography 15 (1970) 387-390
Crystal structures of willemite Zn2[SiO4] and its germanium analog Zn2[GeO4]
Locality: Synthetic
_database_code_amcsd 0018745
8.836 8.836 8.836 107.7 107.7 107.7 R-3
atom    x    y     z
Zn1  .798 .562  .389
Zn2  .132 .896  .723
Ge   .465 .229  .056
O1   .317 .005 -.034
O2   .625 .312  .272
O3   .973 .641  .636
O4   .579 .249 -.078
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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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Hodgkinsonite
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Solov'eva L P, Belov N V
 
Soviet Physics Doklady 8 (1963) 867-870
Crystal structure of hodgkinsonite Zn2Mn[SiO4](OH)2
Locality: Franklin, New Jersey
_database_code_amcsd 0015595
11.71 5.34 8.13 90 95.58 90 P2_1/c
atom    x    y    z Biso
Mn   .048 .250 .393   .5
ZnI  .251 .561 .107   .5
ZnII .422 .934 .273   .5
Si   .330 .438 .432   .5
O1   .202 .450 .332   .5
O2   .361 .142 .465   .5
O3   .308 .932 .107   .5
O4   .433 .568 .316   .5
OH5  .113 .920 .498   .5
OH6  .057 .096 .154   .5
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Vinogradovite
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Rastsvetaeva R K, Simonov V I, Belov N V
 
Soviet Physics Doklady 12 (1968) 1090-1092
Crystal structure of vinogradovite Na4Ti4[Si2O6]2[Si4O10]O4*nH2O
Locality: Kolsk peninsula, Russia
_database_code_amcsd 0019946
5.35 8.56 24.22 90 101 90 A2/a
atom    x    y    z
Na   .803 .192 .149
Ti   .711 .096 .349
Si1  .274 .090 .233
Si2  .272 .100 .065
O1    .25 .160    0
O2   .997 .042 .079
O3   .023 .013 .208
O4   .042 .068 .385
O5   .782 .241 .292
O6   .332 .083 .300
O7   .625 .250 .394
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Khibinskite
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Chernov A N, Maksimov B A, Ilyukhin V V, Belov N V
 
Soviet Physics Doklady 15 (1971) 711-713
Crystalline structure of monoclinic modification of K,Zr-diorthosilicate
(K2ZrSi2O7)
Locality: synthetic
_database_code_amcsd 0015597
9.54 14.26 5.60 90 90 116.517 P2_1/b
atom    x    y    z
K1   .035 .426 .264
K2   .482 .592 .260
Zr   .237 .232 .253
Si1  .172 .369 .744
Si2  .336 .114 .741
O1   .004 .629 .264
O2   .309 .492 .795
O3   .476 .316 .232
O4   .217 .342 .464
O5   .185 .296 .935
O6   .245 .111 .007
O7   .265 .148 .540
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Fenaksite
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Golovachev V P, Drozdov Y N, Kuz'min E A, Belov N V
 
Soviet Physics Doklady 15 (1971) 902-904
The crystal structure of phenaxite FeNaK(Si4O10)(KNaFe[Si4O10])
Locality: Khibiny massif, Kola Peninsula, Russia
_database_code_amcsd 0015598
6.98 8.24 9.98 114.2 80.23 115.6 P-1
atom    x    y    z Biso
K    .140 .809 .010   .6
Na   .525 .270 .410   .6
Fe2+ .049 .299 .407   .6
Si1  .669 .913 .213   .6
Si2  .230 .631 .270   .6
Si3  .380 .304 .131   .6
Si4  .803 .632 .273   .6
O1   .630 .856 .041   .6
O2   .294 .457 .133   .6
O3   .632 .424 .167   .6
O4   .431 .838 .286   .6
O5   .791 .798 .230   .6
O6   .790 .139 .280   .6
O7   .033 .629 .205   .6
O8   .175 .589 .418   .6
O9   .760 .655 .436   .6
O10  .251 .192 .237   .6
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Thalenite-(Y)
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Kornev A N, Batalieva N G, Maksimov B A, Ilyukhin V V, Belov N V
 
Soviet Physics Doklady 17 (1972) 88-90
Crystal structure of the talenite Y3 [Si3O10](OH)
Locality: Russia
_database_code_amcsd 0015599
10.343 7.294 11.093 90 90 96.917 P2_1/n
atom      x    y    z occ Biso
YI     .312 .905 .230 .95 1.45
FeI    .312 .905 .230 .05 1.45
YII   -.017 .237 .534 .95 1.80
FeII  -.017 .237 .534 .05 1.80
YIII   .497 .301 .402 .95 1.86
FeIII  .497 .301 .402 .05 1.86
Si1    .111 .232 .245 .95 1.57
Al1    .111 .232 .245 .05 1.57
Si2    .209 .493 .039 .95 1.36
Al2    .209 .493 .039 .05 1.36
Si3    .741 .023 .085 .95 1.33
Al3    .741 .023 .085 .05 1.33
O1     .981 .260 .318     1.35
O2     .119 .023 .231     1.01
O3     .365 .469 .018     2.07
O4     .123 .325 .114     1.83
O5     .230 .340 .325     1.63
O6     .369 .023 .414     2.07
O7     .362 .012 .026     2.19
O8     .690 .181 .391      .99
O9     .700 .211 .143     1.65
O10    .893 .042 .047     1.94
OH11   .440 .196 .218     1.14
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Sorensenite
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Maksimova N V, Ilyukhin V V, Belov N V
 
Soviet Physics Doklady 18 (1974) 681-682
Crystal structure of sorensenite
_database_code_amcsd 0015600
20.78 7.45 12.05 90 117.1 90 Cc
atom      x     y     z
Na1    .304  .227  .452
Na2    .198  .771  .059
Na3    .511  .948  .473
Na4    .999  .048  .487
Sn    .4998 .2371 .2465
Be1    .248  .093  .989
Be2    .251  .408  .010
Si1   .3534 .0527 .2382
Si2   .1469 .5366 .2469
Si3   .3544 .4445 .2450
Si4   .1453 .9605 .2509
Si5   .1348 .2388 .0539
Si6   .3684 .7624 .4454
O1     .067  .956  .244
O2     .065  .561  .234
O3     .292  .965  .110
O4     .298  .523  .119
O5     .136  .081  .134
O6     .355  .933  .352
O7     .168  .747  .220
O8     .198  .254  .014
O9     .049  .738  .438
O10    .436  .449  .261
O11    .431  .039  .237
O12    .209  .474  .381
O13    .212  .036  .375
O14    .366  .578  .367
O15    .150  .431  .127
O16    .337  .248  .270
O17    .306  .255  .988
O18    .449  .259  .058
Wat19  .073  .212  .392
Wat20  .438  .747  .096
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Muirite
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Malinovskii Y A, Pobedimskaya E A, Belov N V
 
Soviet Physics Doklady 20 (1975) 163-164
Crystal structure of muirite Ba9(Ca,Ba)(Ca,Ti)4(OH)8[Si8O24](Cl,OH)8
Locality: Big Creek, Fresno County, California, USA
_database_code_amcsd 0018352
14.000 14.000 5.625 90 90 90 P4/mmm
atom    x    y    z occ Biso
Ba1     0    0 .255  .5  .69
Ba2  .334    0   .5      .88
Ba3  .233 .233    0      .87
Ca1    .5   .5   .5  .5 1.38
Ba1    .5   .5   .5  .5 1.38
Ca2    .5 .136    0 .75  .79
Ti2    .5 .136    0 .25  .79
Si   .397 .236   .5      .84
O1   .385 .171 .267     1.69
O2   .320 .320   .5     3.88
O3     .5 .292   .5     1.37
OH1  .223    0    0  .5  .63
Cl1  .223    0    0  .5  .63
OH2  .147 .147   .5  .5  .62
Cl2  .147 .147   .5  .5  .62
OH3     0   .5 .253     2.47
OH4  .403 .403    0     2.84
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Thoreaulite
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Maksimova N V, Ilyukhin V V, Belov N V
 
Soviet Physics Doklady 20 (1975) 528-529
Crystal structure of thoreaulite, SaTa2O6
Locality: Manono, Katanga, Democratic Republic of the Congo
_database_code_amcsd 0015601
17.11299 4.872 5.548 90 90.59 90 Cc
atom     x     y     z Biso
Sn   .0028 .2295 .2678  .69
Ta1  .1693 .2455 .6743  .65
Ta2  .3297 .2548 .3390  .66
O1   .0725 .0914 .6033  .79
O2   .4289 .4233 .4107  .62
O3   .1411 .4706 .9218  .69
O4   .3573 .0484 .0619  .54
O5   .2196 .0567 .3490  .53
O6   .2817 .4297 .6399  .59
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Borcarite
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Yamnova N A, Simonov M A, Kazanskaya E V, Belov N V
 
Soviet Physics Doklady 20 (1975) 799-801
Refinement of the crystal structure of the Ca, Mg-carbonatoborate
borcarite Ca4Mg/B4O6(OH)6/(CO3)2
Locality: Solongo metasomatite deposit, Buryatia, Russia
_database_code_amcsd 0020477
4.445 17.843 8.378 90 90 101.94 A2/m
atom     x      y      z Biso B(1,1) B(2,2) B(3,3)  B(1,2)  B(1,3)  B(2,3)
Ca1  .1548 .15531 .23368  .67 .01123 .00045 .00219  .00025 -.00056 -.00006
Mg1      0      0      0  .51 .00608 .00028 .00271  .00012       0       0
B1      .5      0  .2408  .55 .00846 .00040 .00219  .00006       0       0
B2   .6181  .0949      0  .59 .00674 .00046 .00245  .00012       0       0
C1   .7509  .1954     .5  .72 .00898 .00047 .00320 -.00051       0       0
O1   .3074  .0992      0  .65 .00727 .00050 .00286  .00029       0       0
O2   .7203  .0549  .1426  .61 .00846 .00045 .00215 -.00003 -.00007  .00013
OH3  .3095  .0415  .3391  .76 .01031 .00064 .00264  .00090  .00077 -.00025
O4   .6465  .2153  .3659 1.42 .02220 .00080 .00591 -.00090 -.00617  .00082
OH5  .8230  .1742      0  .74 .00951 .00038 .00387 -.00003       0       0
O6   .9617  .1566     .5 1.24 .01559 .00113 .00476  .00183       0       0
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Clinokurchatovite
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Yakubovich O V, Yamnova N A, Shchedrin B M, Simonov M A, Belov N V
 
Soviet Physics Doklady 21 (1976) 294-295
Crystal structure of magnesium kurchatovite CaMg[B2O5]
Locality: Siberia, Russia
_database_code_amcsd 0015602
12.331 5.489 11.092 90 90 78.42 P2_1/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   .5899 .3431 .3729  .58 .00114 .00539 .00097 -.00042  .00007 -.00021
Ca2   .0929 .3679 .3816  .61 .00104 .00555 .00103 -.00002  .00008  .00028
Mg1   .2629 .2475 .1278  .23 .00047 .00166 .00041 -.00003 -.00002  .00006
Mg2   .7643 .2459 .1278  .30 .00064 .00204 .00058 -.00013  .00002 -.00017
B1    .8271 .2101 .3833  .63 .00159 .00362 .00118 -.00035  .00023  .00063
B2    .3256 .2013 .3752  .63 .00139 .00407 .00129 -.00051 -.00006 -.00047
B3   -.0092 .3729 .1237  .63 .00132 .00509 .00109 -.00018  .00008  .00038
B4    .4894 .3521 .1198  .65 .00106 .00644 .00110 -.00051  .00008  .00010
O1    .4424 .1099 .3716  .68 .00087 .00427 .00195 -.00024  .00009  .00056
O2    .9432 .1308 .3906  .65 .00098 .00435 .00200 -.00015 -.00004 -.00054
O3    .4305 .1833 .0824  .59 .00099 .00457 .00127 -.00020 -.00005 -.00051
O4    .0949 .3187 .1692  .76 .00097 .00816 .00126  .00003 -.00016 -.00036
O5    .9332 .1971 .0941  .62 .00130 .00473 .00116 -.00044  .00005 -.00054
O6    .7739 .3992 .4557  .58 .00113 .00412 .00116  .00013 -.00007  .00025
O7    .7686 .0961 .3003  .59 .00109 .00470 .00117 -.00048 -.00013  .00019
O8    .2813 .3936 .3016  .58 .00128 .00346 .00117 -.00010 -.00019  .00016
O9    .2602 .0961 .4503  .55 .00105 .00423 .00121 -.00038  .00023 -.00009
O10   .5954 .2873 .1585  .73 .00098 .00787 .00124 -.00004 -.00010 -.00024
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Lomonosovite
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Belov N V, Gavrilova G S, Solov'eva L P, Khalilov A D
 
Soviet Physics Doklady 22 (1977) 422-424
The refined structure of lomonosovite
_database_code_amcsd 0015603
5.49 7.11 14.50 101 96 90 P-1
atom     x     y      z Biso
Na1   .169  .418  .2349 1.65
Na2   .757  .882 -.0037 2.11
Na3   .682  .973  .3597  .94
Na4   .677  .459  .3975 1.91
Na5   .239  .738  .4148 1.76
Ti1  .1658 .9271  .2178  .06
Ti2  .7698 .3865 -.0076  .43
Si1  .6671 .2031  .1764  .63
Si2  .6487 .6387  .1985  .56
P    .1801 .2242  .4327  .78
O1    .671  .430   .232  .97
O2    .642  .197   .066 1.42
O3    .925  .120   .213 1.92
O4    .432  .103   .209 2.03
O5    .598  .609   .084 1.11
O6    .904  .753   .247 1.38
O7    .413  .734   .250 1.22
O8    .132  .831   .091 1.38
O9    .235  .034   .368 1.32
O10   .092  .426   .071 1.13
O11   .901  .225   .443 1.91
O12   .250  .400   .391 1.65
O13   .326  .228   .530 1.42
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Hilgardite
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Rumanova I M, Iorysh Z I, Belov N V
 
Soviet Physics Doklady 22 (1977) 460-462
Crystal structure of triclinic chilgardite Ca2[B5O9]Cl*H2O =
Ca2[B3+-B2deltaO9]Cl*H2O
Note: polytype hilgardite-1A
Locality: not given
_database_code_amcsd 0015604
6.463 6.564 6.302 61.63 118.77 105.78 P1
atom     x      y      z Biso
Ca1      0      0      0 1.28
Ca2  .5462  .4527 -.1125 1.31
B1   .5258  .1280  .5313  .78
B2   .6678 -.0893  .3964  .91
B3   .4459 -.0233 -.0714  .97
B4   .1183 -.0048  .5198  .94
B5   .5524  .5777  .2896  .92
O2   .5523  .3567  .3259 1.22
O3   .2773  .0372  .4160  1.2
O4   .5786  .1456  .7750  1.0
O5   .6913 -.0292  .5987 1.08
O6   .8914 -.0513  .3639  1.3
O7   .6073  .6489  .4823 1.22
O8   .4914  .0329  .1418 1.11
O9   .1904 -.0131 -.2364 1.23
O10  .5150  .7361  .0306 1.21
Cl   .0214  .5265  .1924 1.68
Wat  .1107  .4169 -.2212 2.02
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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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Rustumite
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Nevskii N N, Ilyukhin V V, Khaui R A, Belov N V
 
Soviet Physics Doklady 24 (1979) 812-814
The crystal structure of rustumite
_database_code_amcsd 0015606
7.62 18.54999 15.51 90 104.3 90 C2/c
atom     x     y     z Biso
Ca1  .2582 .3520 .2498  .95
Ca2  .4399 .3024 .6192  .96
Ca3  .5760 .2068 .4039  .95
Ca4  .3298 .0232 .4017 1.02
Ca5  .3106 .5148 .3964  .93
Si1  .4420 .6319 .5614  .76
Si2  .3692 .1340 .5643  .83
Si3     .5 .5276   .25  .82
O1   .3349 .3786 .4161  .99
O2   .4782 .1759 .6518  .96
O3   .4318 .0523 .5559 1.18
O4   .4629 .5760 .1594  .95
O5   .3503 .1770 .4725 1.10
O6   .3767 .6870 .4777 1.05
O7   .4236 .3277 .1516 1.36
O8   .3168 .4778 .2481 1.07
O9   .3695 .4476 .0429 1.19
Cl   .2384 .2961 .7458 1.28
OH10 .0560 .5881 .3535 1.23
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Clinokurchatovite
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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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Kostylevite
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Ilyukhin V V, Khomyakov A P, Shumyatskaya N G, Voronkov A A, Nevskii N N,
Belov N V
 
Soviet Physics Doklady 26 (1981) 118-120
The crystal structure of the new natural zirconosilicate K4Zr2Si6O18*2H2O
Locality: Khibinsk massif, Kola Peninsula, Russia
Note: dimorphic with umbite
Note: y(O7) corrected
_database_code_amcsd 0015609
6.565 13.171 11.727 90 90 105.26 P2_1/b
atom     x     y     z Biso
K1   .7950 .0853 .5484 1.78
K2   .6816 .8849 .8831 3.03
Zr   .1223 .2205 .7834  .72
Si1  .8438 .1557 .0275  .68
Si2  .5885 .1513 .8132  .64
Si3  .7909 .0181 .2357  .61
O1   .8037 .2003 .7470 1.06
O2   .0573 .1920 .9536 1.24
O3   .4391 .2298 .8145 1.20
O4   .1649 .3775 .8129 1.12
O5   .1943 .2557 .6115 1.20
O6   .0770 .0636 .7326 1.21
O7   .6372 .1188 .9436 1.41
O8   .8495 .0525 .1024 1.38
O9   .4662 .0376 .7568 1.01
Wat  .4029 .1243 .4927 2.83
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Nastrophite
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Baturin S V, Malinovskii Y A, Belov N V
 
Soviet Physics Doklady 26 (1981) 1023-1026
The crystal structure of nastrophite Na(Sr,Ba)[PO4]*9H2O
_database_code_amcsd 0015610
10.559 10.559 10.559 90 90 90 P2_13
atom     x     y     z  occ Biso B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3)
Na   .6765 .6765 .6765       2.5  .0054  .0054  .0054 -.0008 -.0008 -.0008
Sr   .0533 .0533 .0533  .94  1.5  .0033  .0033  .0033      0      0      0
Ba   .0533 .0533 .0533  .03  1.5  .0033  .0033  .0033      0      0      0
Ca   .0533 .0533 .0533  .03  1.5  .0033  .0033  .0033      0      0      0
P    .4243 .4243 .4243       1.4  .0032  .0032  .0032 -.0007 -.0007 -.0007
O4   .3402 .3402 .3402  .44  3.3
O5   .5544 .4472 .3595  .44  2.4
O6   .5573 .3780 .4768  .27  2.4
O7   .5189 .3142 .3982  .25  2.4
O8   .3850 .4100 .5600  .04
O9   .3100 .3900 .3400 .187
Ow1  .3991 .0835 .3464       2.7  .0071  .0058  .0051 -.0004 -.0008 -.0009
Ow2  .2892 .1332 .0466       2.5  .0043  .0076  .0061 -.0011 -.0004  .0011
Ow3  .5994 .2910 .1499       2.6  .0062  .0055  .0054  .0013  .0015  .0014
H1     .39   .18   .38
H2     .43   .09   .28
H3     .34   .09   .08
H4     .33   .23   .06
H5     .57   .21   .14
H6     .54   .33   .22
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Lamprophyllite
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Saf'yanov Y N, Vasil'eva N O, Golovachev V P, Kuz'min E A, Belov N V
 
Soviet Physics Doklady 28 (1983) 207-209
The crystal structure of lamprophyllite
Locality: Kola Peninsula, Russia
_database_code_amcsd 0015612
19.431 7.086 5.392 90 96.75 90 C2/m
atom     x     y     z occ Biso
NaM2     0     0     0  .5 1.22
CaM2     0     0     0  .5 1.22
NaM3     0 .2591    .5 .25 1.24
MnM3     0 .2591    .5 .25 1.24
CaM3     0 .2591    .5 .25 1.24
FeM3     0 .2591    .5 .25 1.24
TiM4     0    .5     0  .5 1.11
FeM4     0    .5     0  .5 1.11
SrM1 .2841     0 .2629 1/3  .85
BaM1 .2841     0 .2629 1/3  .85
KM1  .2841     0 .2629 1/3  .85
Ti   .1493     0 .7069      .03
Si   .1425 .2839 .2045      .05
O1   .0597  .295  .172      .34
O2   .1739  .189  .467      .41
O3   .1741  .187  .971      .63
O4   .1749    .5  .217      .35
O5   .0621     0  .665      .94
O6   .4433     0  .273 1/3  .86
OH6  .4433     0  .273 1/3  .86
F6   .4433     0  .273 1/3  .86
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Cuspidine
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Smirnova R F, Rumanova I M, Belov N V
 
Zapiski Vsesoyuznogo Mineralogicheskogo Obshchestva 84 (1955) 159-169
Crystal structure of cuspidine
_database_code_amcsd 0018274
7.55 10.43 10.85 90 69.93 90 P2_1/c
atom     x    y     z
Ca1   .172 .133  .420
Ca2   .663 .129  .420
Ca3   .473 .412  .312
Ca4  -.035 .408  .308
Si1   .273 .192  .127
Si2   .848 .192  .128
O1    .065 .208  .125
O2    .303 .042  .155
O3    .813 .042  .155
O4    .280 .280  .246
O5    .720 .280  .246
O6    .415 .240 -.015
O7   -.145 .240 -.015
F1    .575 .510  .100
F2    .075 .510  .100
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