American Mineralogist Crystal Structure Database

59 matching records for this search.

Macfallite
Download hom/macfallite.pdf
Moore P B, Shen J, Araki T
Download am/vol70/AM70_171.pdf
American Mineralogist 70 (1985) 171-181
Crystal chemistry of the (M2)3+ phi2 sheet: Structural principles and crystal
structures of ruizite, macfallite and orientite
Locality: Lake Manganese, Copper Harbor, Keweenaw County, Michigan, USA
_database_code_amcsd 0000966
10.235 6.086 8.970 90 110.75 90 P2_1/m
atom     x     y     z occ Biso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Mn1      0     0     0 .61  1.8  .0037  .0178  .0046  .0000  .0010 -.0001
Al       0     0     0 .39  1.8  .0037  .0178  .0046  .0000  .0010 -.0001
Mn2     .5     0     0     2.36  .0052  .0233  .0059 -.0002  .0017  .0004
Mn3      0     0    .5     2.29  .0053  .0212  .0061 -.0002  .0016  .0001
Ca1  .6817   .25 .7954     2.85  .0064  .0236  .0099      0  .0031      0
Ca2  .3128   .25 .6687     2.93  .0060  .0265  .0086      0  .0015      0
Si1  .8107   .25 .1905     1.79  .0031  .0205  .0040      0  .0010      0
O1   .6519   .25  .056     1.98  .0030  .0221  .0055      0  .0013      0
O2   .9045   .25 .0778     2.63  .0037  .0366  .0043      0  .0017      0
O3   .8387 .0332  .306     2.25  .0037  .0230  .0065  .0005  .0012 -.0009
Si2  .1956   .25 .2929     1.76  .0036  .0183  .0045      0  .0015      0
O4   .1234   .25 .4279     2.17  .0041  .0267  .0042      0  .0020      0
O5   .3648   .25 .3986      2.1  .0034  .0249  .0042      0  .0007      0
O6   .1635 .0285 .1858     2.21  .0044  .0229  .0057  .0000  .0016 -.0008
Si3  .5029   .25 .3377     1.82  .0042  .0186  .0044      0  .0019      0
O7   .6394   .25 .5073     1.99  .0026  .0220  .0060      0  .0011      0
O8    .501 .0219 .2426     2.09  .0049  .0206  .0054 -.0009  .0021 -.0009
OH9  .3795   .25 .9394      2.2  .0056  .0219  .0051      0  .0024      0
OH10 .9324   .25  .586     2.16  .0042  .0238  .0041      0  .0005      0
OH11 .0649   .25 .9036     2.56  .0047  .0302  .0036      0 -.0003      0
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Ruizite
Download hom/ruizite.pdf
Moore P B, Shen J, Araki T
Download am/vol70/AM70_171.pdf
American Mineralogist 70 (1985) 171-181
Crystal chemistry of the (M2)3+ phi2 sheet: Structural principles and crystal
structures of ruizite, macfallite and orientite
Locality: Nchwaning mine, Kalahari manganese field, South Africa
_database_code_amcsd 0000967
9.064 6.171 11.976 90 91.4 90 C2/m
atom      x     y     z occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Mn      .25   .25     0      .0084  .0001  .0075  .0008  .0025  .0000
Ca    .2054    .5 .2599      .0157  .0060  .0109      0  .0028      0
Si1   .0355     0 .1513      .0075  .0019  .0081      0  .0010      0
O1    .1328 .2165 .1291      .0139  .0026  .0122 -.0027  .0051 -.0025
O2    .3748    .5 .0921      .0141  .0034  .0101      0  .0002      0
O3   -.0063     0 .2857      .0173  .0069  .0062      0  .0037      0
Si2   .1042     0 .3951      .0108  .0123  .0081      0  .0008      0
O4    .2056  .215 .3954  .5  .0673  .0173  .0339 -.0263 -.0311  .0154
OH5   .2056  .215 .3954  .5  .0673  .0173  .0339 -.0263 -.0311  .0154
O6        0     0    .5      .0194  .1197  .0172      0  .0078      0
OH7   .3674     0 .0459      .0083  .0040  .0121      0  .0014      0
OH8   .4437     0 .2781      .0170  .0220  .0332      0  .0057      0
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Orientite
Download hom/orientite.pdf
Moore P B, Shen J, Araki T
Download am/vol70/AM70_171.pdf
American Mineralogist 70 (1985) 171-181
Crystal chemistry of the (M2)3+ phi2 sheet: Structural principles and crystal
structures of ruizite, macfallite and orientite
Locality: Lake Manganese, Copper Harbor, Keweenaw County, Michigan, USA
_database_code_amcsd 0000965
9.074 19.130 6.121 90 90 90 Bbmm
atom     x     y     z occ U(1,1) U(2,2) U(3,3)  U(1,2)  U(1,3)  U(2,3)
Mn1    .25     0   .25     .00300 .00055 .00535  .00001 -.00000 -.00004
Mn2  .4549   .25 .2499  .5 .01386 .00191 .02308       0  .00135       0
Ca   .6978 .1585     0     .00871 .00053 .00713  .00017       0       0
Si1  .1057   .25     0  .5 .00934 .00104 .01450       0       0       0
O1   .9833 .1808     0     .00835 .00042 .00835  .00034       0       0
O2   .2049   .25 .2245     .00520 .00063 .01077       0 -.00005       0
Si2  .0301  .097     0     .00373 .00043 .00605  .00006       0       0
O3   .1294 .0812 .2164     .00327 .00076 .00886  .00018  .00066 -.00021
O4   .8729 .0584     0     .00333 .00104 .00681  .00004       0       0
OH5  .3677 .0308     0     .00374 .00078 .00950 -.00006       0       0
OH6  .4325 .1766     0  .5 .01277 .00145 .02100 -.00061       0       0
OH7  .4325 .1766     0  .5 .01277 .00145 .02100 -.00061       0       0
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Glauberite
Download hom/glauberite.pdf
Araki T, Zoltai T
Download am/vol52/AM52_1272.pdf
American Mineralogist 52 (1967) 1272-1277
Refinement of the crystal structure of a glauberite
Locality: Imperial County, California, USA
_database_code_amcsd 0000158
10.129 8.306 8.533 90 112.19 90 C2/c
atom     x     y     z B(1,1) B(2,2) B(3,3)  B(1,2)  B(1,3)  B(2,3)
Ca      .5 .4356   .25 .00080 .00053 .00181       0 -.00010       0
Na   .1371 .4445 .4394 .00332 .00675 .00490  .00031  .00056 -.00355
S    .1856 .2143 .1888 .00087 .00071 .00110 -.00052  .00046 -.00014
O1   .1252 .0894 .0583 .00417 .00198 .00377 -.00123  .00048 -.00065
O2   .1616 .1633 .3399 .00457 .00335 .00227 -.00055  .00258  .00075
O3   .3400 .2294 .2303 .00403 .00423 .00808 -.00177  .00371  .00079
O4   .1134 .3697 .1325 .00316 .00120 .00532  .00134  .00134  .00188
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Augelite
Download hom/augelite.pdf
Araki T, Finney J J, Zoltai T
Download am/vol53/AM53_1096.pdf
American Mineralogist 53 (1968) 1096-1103
The crystal structure of augelite
_database_code_amcsd 0000177
13.124 7.988 5.066 90 112.25 90 C2/m
atom     x     y     z B(1,1) B(2,2) B(3,3)  B(1,2) B(1,3)  B(2,3)
Al1      0 .1989     0 .00095 .00136 .00574       0 .00144       0
Al2  .1889     0 .9792 .00074 .00186 .00238       0 .00064       0
P    .3528     0 .6278 .00056 .00126 .00108       0 .00041       0
O1   .2576     0 .7322 .00137 .00464 .00627       0 .00173       0
O2   .3038     0 .3003 .00126 .01027 .00267       0 .00078       0
O3   .4215 .1563 .7170 .00280 .00469 .02054 -.00230 .00510 -.00650
OH1  .0853     0 .1980 .00126 .00284 .00367       0 .00057       0
OH2  .1071 .1813 .8431 .00163 .00273 .01080 0.00051 .00266 0.00145
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Merwinite
Download hom/merwinite.pdf
Moore P B, Araki T
Download am/vol57/AM57_1355.pdf
American Mineralogist 57 (1972) 1355-1374
Atomic arrangement of merwinite, Ca3Mg[SiO4]2, an unusual dense-packed
structure of geophysical interest
_database_code_amcsd 0000294
13.254 5.293 9.328 90 91.90 90 P2_1/a
atom     x      y      z Biso
Ca1  .2563  .1789  .2234  .70
Ca2  .0811  .2271 -.0753  .66
Ca3  .0978  .7333  .4254  .73
Mg   .0043  .2566  .2535  .42
Si1  .1326  .2293  .6008  .19
Si2  .1412  .7280  .0931  .18
O1   .0740  .2123  .4450 1.04
O2   .0632  .4193  .6937  .96
O3   .1253 -.0475  .6773  .76
O4   .2414  .3618  .5940  .91
O5   .0768  .7064 -.0591  .87
O6   .2548  .8130  .0683  .82
O7   .1266  .4726  .1853  .74
O8   .0832 -.0424  .1751  .84
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Hureaulite
Download hom/hureaulite.pdf
Moore P B, Araki T
Download am/vol58/AM58_302.pdf
American Mineralogist 58 (1973) 302-307
Hureaulite, Mn5(H2O)4[PO3(OH)]2[PO4]2: Its atomic arrangement
_database_code_amcsd 0000314
17.594 9.086 9.404 90 96.67 90 C2/c
atom      x       y       z Biso
Mn1       0  .10238     .75  .69
Mn2  .31696  .08821 -.31470  .67
Mn3  .17453 -.02833 -.13408  .74
P1   .41723  .32038 -.09009  .66
P2   .16098  .26066 -.37176  .60
O1    .3455   .2278  -.1338 1.13
OH2   .4884   .2150  -.0796 1.24
O3    .4231   .4331  -.2072 1.11
O4    .4156   .3915   .0558 1.05
O5    .1638   .2357  -.5331 1.00
O6    .0760   .2655  -.3407  .96
O7    .2019   .4040  -.3257 1.01
O8    .2024   .1326  -.2885  .93
OH9   .4213  -.0081  -.3463 1.70
OH10  .2599   .0796   .0310 1.09
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Hanksite
Download hom/hanksite.pdf
Araki T, Zoltai T
Download am/vol58/AM58_799.pdf
American Mineralogist 58 (1973) 799-801
The crystal structure of hanksite
_database_code_amcsd 0000383
10.465 10.465 21.191 90 90 120 P6_3/m
atom      x      y      z  Biso
K         0      0      0 1.779
Na1      .5      0      0 1.576
Na2     2/3    1/3 .37571 1.819
Na3       0      0 .32652 1.656
Na4  .34676 .14670    .25 2.114
Na5  .17876 .36113 .42571 1.889
Na6  .52262 .05337 .66098 1.760
C       2/3    1/3 .56951 1.041
S1   .20851 .35679    .25 1.175
S2   .33869 .16831 .40910 1.007
O1   .59560 .40349 .56988 1.374
O2   .35590 .36881    .25 1.936
O3   .09251 .20129    .25 1.877
O4   .19799 .43019 .30711 2.457
O5   .38977 .11345 .35672 2.017
O6   .19609 .15537 .39408 1.959
O7   .44786 .32368 .41970 1.950
O8   .32292 .08012 .46573 1.871
Cl      2/3    1/3    .25 2.435
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Roweite
Download hom/roweite.pdf
Moore P B, Araki T
Download am/vol59/AM59_60.pdf
American Mineralogist 59 (1974) 60-65
Roweite, Ca2Mn2(OH)4[B4O7(OH)2]: Its atomic arrangement
_database_code_amcsd 0000393
9.057 13.357 8.289 90 90 90 Pbam
atom     x     y     z Biso
Ca   .2333 .1317 .2445 0.87
Mn1      0     0     0 1.03
Mn2     .5     0     0 1.30
Mn3  .4803 .2468     0 1.04
B1   .2097 .3003    .5 1.14
B2   .2331 .4753    .5  .57
B3   .3717 .3793 .2929  .74
OH1  .1143 .2091    .5 1.39
OH2  .1611 .5719    .5  .87
O3   .1287 .3911    .5  .68
O4   .3092 .2924 .3550 1.33
O5   .3287 .4695 .3533 1.16
O6   .4724 .3740 .1695  .87
OH7  .2383 .0215     0 1.06
OH8  .2290 .2373     0 1.25
OH9  .4862 .1229 .1642 1.14
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Bjarebyite
Download hom/bjarebyite.pdf
Moore P B, Araki T
Download am/vol59/AM59_567.pdf
American Mineralogist 59 (1974) 567-572
Bjarebyite, Ba(Mn,Fe)2Al2(OH)3[PO4]3: Its atomic arrangement
_database_code_amcsd 0000407
8.930 12.073 4.917 90 100.15 90 P2_1/m
atom     x      y     z occ Biso
Ba   .5476    .75 .7420  .9  .69
Sr   .5476    .75 .7420  .1  .69
Mn   .2963 -.1089 .2048 .45  .66
Fe   .2963 -.1089 .2048 .45  .66
Mg   .2963 -.1089 .2048 .10  .66
Al   .0899  .4003 .1275      .61
P1   .1563    .75 .6853      .61
P2   .3312  .4409 .7034      .63
O1   .2804    .75 .9422      .89
O2   .2290    .75 .4298      .75
O3   .0602  .6454 .6888      .91
O4   .3694  .5557 .6153      .97
O5   .2561  .4495 .9652      .92
O6   .2251  .3822 .4657      .99
O7   .4705  .3688 .7859      .92
OH8  .1220    .25 .0066      .81
OH9  .0572  .5567 .1905      .77
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Montgomeryite
Download hom/montgomeryite.pdf
Moore P B, Araki T
Download am/vol59/AM59_843.pdf
American Mineralogist 59 (1974) 843-850
Montgomeryite, Ca4Mg(H2O)12[Al4(OH)4(PO4)6]:. Its crystal structure and
relation to Vauxite, Fe2(H2O)4[Al4(OH)4(H2O)4(PO4)4].4H2O
_database_code_amcsd 0000410
10.023 24.121 6.243 90 91.55 90 C2/c
atom     x      y      z occ Biso
Ca1      0 .06115    .25     1.35
Ca2      0 .33098    .25     1.03
Mg       0  .4708    .25  .5  .75
Al1    .25    .25      0      .79
Al2      0 .17151   -.25      .84
P1      .5 .29944   -.25      .74
P2   .2582 .11548 -.0405      .87
O1   .6172  .2604  .7072     1.13
O2   .4693  .3366  .5548     1.12
O3   .3096  .1749  .0120     1.06
O4   .3754  .0872 -.1497     1.24
O5   .1362  .1178 -.2009     1.24
O6   .2184  .0856  .1620     1.69
OH   .3712  .2715  .2189      .88
Wat1 .1614  .3301  .5292     2.11
Wat2 .1122  .0261  .5826     1.59
Wat3 .1188  .4731  .5723     3.69
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Jahnsite-(CaMnMg)
Download hom/jahnsitecamnmg.pdf
Moore P B, Araki T
Download am/vol59/AM59_964.pdf
American Mineralogist 59 (1974) 964-973
Jahnsite, CaMnMg2(H2O)8Fe2(OH)2[PO4]4: A novel stereoisomerism of
ligands about octahedral corner-chains
Locality: Tip Top mine, Custer Country, South Dakota, USA
_database_code_amcsd 0000414
14.94 7.14 9.93 90 110.16 90 P2/a
atom     x      y     z Biso
Ca     .25 -.0249     0 1.69
Mn     .25  .4775     0 1.12
Mg1     .5      0    .5 1.21
Mg2    .25  .4963    .5 0.96
Fe1      0      0     0 1.58
Fe2      0     .5     0 1.70
P1   .1830  .2615 .1881  .92
P2   .0813  .7476 .7978  .87
O1   .2758  .2345 .1512 1.83
O2   .2041  .2956 .3462 1.65
O3   .1229  .0827 .1399 1.57
O4   .1369  .4352 .0941 1.15
O5   .1890  .6984 .8553 1.52
O6   .0497  .7802 .6381 1.47
O7   .0747  .9293 .8791 1.29
O8   .0245  .5881 .8314 1.29
OH   .0256  .7509 .0935 1.06
Wat1 .2231  .7185 .3445 2.09
Wat2 .4497  .2130 .3452 2.37
Wat3 .6307 -.0066 .4629 2.18
Wat4 .3917  .5131 .5115 1.72
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Trolleite
Download hom/trolleite.pdf
Moore P B, Araki T
Download am/vol59/AM59_974.pdf
American Mineralogist 59 (1974) 974-984
Trolleite, Al4(OH)3[PO4]3: A very dense structure with octahedral
face-sharing dimers
_database_code_amcsd 0000415
18.894 7.161 7.162 90 99.99 90 I2/c
atom      x       y       z Biso
Al1  .16778 -.00654  .32059  .38
Al2  .07570  .27118  .41714  .43
P1        0  .88269     .25  .35
P2   .16844  .36728  .08109  .36
O1   .06458  .01173  .32611  .60
O2   .02064  .76272  .09579  .74
O3   .23738  .46488  .16861  .73
O4   .11114  .50844  .00803  .73
O5   .14191  .24551  .23708  .56
O6   .18216  .23516 -.07554  .75
Oh1       0  .36428     .25  .62
Oh2  .16141  .87900  .06966  .53
H1        0    .484     .25
H2     .190    .809    .072
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Pinakiolite
Download hom/pinakiolite.pdf
Moore P B, Araki T
Download am/vol59/AM59_985.pdf
American Mineralogist 59 (1974) 985-1004
Pinakiolite, Mg2MnO2[BO3]; warwickite, Mg(Mg0.5Ti0.5)O[BO3]; wightmanite,
Mg5(O)(OH)5[BO3].nH2O: Crystal chemistry of complex 3 Angstrom wallpaper
structures
Locality: Langban, Sweden
_database_code_amcsd 0000416
21.79 5.977 5.341 90 95.83 90 C2/m
atom     x     y      z occ Biso
Mn1     .5    .5      0      .73
Mn2     .5    .5     .5      .70
Mn3  .2503     0  .4993      .57
Mg1     .5     0      0 .83 1.95
Mg2     .5     0     .5 .77 2.06
Mg3    .25   .25      0 .84  .60
Mn3    .25   .25      0 .16  .60
Mg4  .3869 .2497  .7072 .99  .64
Fe4  .3869 .2497  .7072 .01  .64
B1   .1344     0  .8055      .57
B2   .3692     0  .1986      .85
O1   .3972    .5 -.0162      .73
O2   .3959    .5  .4344      .65
O3   .1908     0  .8332      .74
O4   .4014     0 -.0166     1.02
O5   .4002     0  .4397      .94
O6   .3058     0  .1713      .89
O7   .5138 .2755  .2556      .92
O8   .2937 .2502  .6775      .76
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Warwickite
Download hom/warwickite.pdf
Moore P B, Araki T
Download am/vol59/AM59_985.pdf
American Mineralogist 59 (1974) 985-1004
Pinakiolite, Mg2MnO2[BO3]; warwickite, Mg(Mg0.5Ti0.5)O[BO3]; wightmanite,
Mg5(O)(OH)5[BO3].nH2O: Crystal chemistry of complex 3 Angstrom wallpaper
structures
Locality: Warwick, Orange County, New York, USA
_database_code_amcsd 0000417
9.197 9.358 3.085 90 90 90 Pnam
atom     x     y   z occ Biso
Mg1  .1149 .5695 .25 .62  .72
Ti1  .1149 .5695 .25 .38  .72
Mg2  .1032 .1899 .25 .96  .44
Ti2  .1032 .1899 .25 .04  .44
B    .1673 .8753 .25      .66
O1   .0206 .8653 .25     1.07
O2   .2488 .7507 .25     1.01
O3   .2353 .0074 .25      .84
O4   .0118 .3842 .25      .87
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Stewartite
Download hom/stewartite.pdf
Moore P B, Araki T
Download am/vol59/AM59_1272.pdf
American Mineralogist 59 (1974) 1272-1276
Stewartite, MnFe2(OH)2(H2O)6[PO4]2.2H2O: Its atomic arrangement
_database_code_amcsd 0000432
10.398 10.672 7.223 90.10 109.10 71.83 P-1
atom      x      y      z Biso
Mn   .27273 .48931 .64620 1.22
Fe1       0      0      0  .73
Fe2      .5      0      0  .78
Fe3  .24996 .99745 .50902  .62
P1   .90510 .18642  .3397  .60
P2   .45901 .17736  .5960  .60
O1    .0588  .1258  .4888  .92
O2    .8870  .1210  .1445  .96
O3    .8698  .3356  .2941 1.05
O4    .8002  .1617  .4336  .91
O5    .3118  .1579  .4947  .80
O6    .4372  .3260  .6072 1.14
O7    .5545  .1265  .4695  .82
O8    .5366  .1008  .8042 1.04
OH1   .1798  .9910  .2156 1.01
OH2   .3179  .0006  .8040  .99
Wat1  .0176  .1606  .8587 1.41
Wat2  .3893  .1750  .0894 1.66
Wat3  .1427  .3641  .6592 2.12
Wat4  .1516  .5428  .3282 1.81
Wat5  .4115  .6099  .6346 1.60
Wat6  .3732  .4408  .9668 2.22
Wat7  .0969  .3258  .1534 2.09
Wat8  .2954  .6554  .1527 1.97
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Fe3(H2O)[PO4]2
 
Moore P B, Araki T
Download am/vol60/AM60_454.pdf
American Mineralogist 60 (1975) 454-459
The Fe3(H2O)n[PO4]2 homologous series. II. The crystal structure of
Fe3(H2O)[PO4]2
_database_code_amcsd 0000462
9.431 10.066 8.040 90 117.6 90 P2_1/a
atom      x      y      z Biso
Fe1   .0315  .1359  .4130  .82
Fe2   .4386  .8771  .0749  .69
Fe3   .2813  .1241  .2628  .61
P1    .6740  .0873  .3786  .49
P2    .1343  .8320  .0262  .55
O1    .8035  .1876  .3950  .72
O2    .7485 -.0292  .5172  .67
O3    .5340  .1566  .4110  .78
O4    .5993  .0308  .1747  .79
O5   -.0188  .8713 -.1491  .84
O6    .2533  .9497  .1113  .78
O7    .0909  .7740  .1723  .91
O8    .2342  .7328 -.0255  .81
Wat   .0715  .0825  .6840  .98
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Palermoite
Download hom/palermoite.pdf
Moore P B, Araki T
Download am/vol60/AM60_460.pdf
American Mineralogist 60 (1975) 460-465
Palermoite, SrLi2[Al4(OH)4(PO4)4]: Its atomic arrangement and relationship to
carminite, Pb2[Fe4(OH)4(AsO4)4]
Locality: Palermo pegmatite, near North Groton, New Hampshire, USA
_database_code_amcsd 0000463
11.556 15.847 7.315 90 90 90 Imcb
atom     x     y     z Biso
Sr     .25    .5    .5  .80
Li      .5 .2851 .2723 2.20
Al   .1307 .3727 .1374  .56
P      .25 .2922    .5  .45
O1   .1438 .2632 .0387  .75
O2   .2257 .3515 .3389  .59
P2       0 .4576 .7731  .50
O3       0 .3993 .6107  .98
O4       0 .4014 .9502  .76
O5   .1083 .4857 .2275  .69
OH1      0 .3363 .2606  .62
OH2    .25 .4117     0  .87
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Foggite
Download hom/foggite.pdf
Moore P B, Kampf A R, Araki T
Download am/vol60/AM60_965.pdf
American Mineralogist 60 (1975) 965-971
Foggite, Ca(H2O)2[CaAl2(OH)4(PO4)2]: Its atomic arrangement and
relationship to calcium Tschermak's pyroxene
_database_code_amcsd 0000473
9.270 21.324 5.190 90 90 90 A2_122
atom      x     y     z occ Biso
Ca1       0 .3614     0      .66
Ca2     .25    .5 .0870     1.35
Al1       0 .1945     0      .52
Al2       0 .2622    .5      .49
P     .2143 .3833 .5702      .48
O1    .3756 .3680 .6243      .71
O2    .1255 .3233 .6339      .68
O3    .1653 .4324 .7659      .76
O4    .1881 .4040 .2922      .87
OH1   .1067 .2015 .6844      .62
OH2  -.0995 .2608 .8205      .57
Wat1     .5 .4512     0     3.34
Wat2  .4780 .4741 .2165  .5 1.26
Wat3  .4617 .4793 .3513  .5  .93
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Olmsteadite
Download hom/olmsteadite.pdf
Moore P B, Araki T, Kampf A R, Steele I M
Download am/vol61/AM61_5.pdf
American Mineralogist 61 (1976) 5-11
Olmstaedite, K2Fe2[Fe2(Nb,Ta)2O4(H2O)4(PO4)4], a new species, its crystal
structure and relation to vauxite and montgomeryite
_database_code_amcsd 0000485
7.512 10.000 6.492 90 90 90 Pb2_1m
atom      x      y      z occ Biso
Nb   .27254 .73837      0 .59  .44
Ta   .27254 .73837      0 .41  .44
Fe   .02061      0 .24183      .77
K    .53021 .97416     .5     2.56
P1    .1832  .7412     .5      .61
P2    .3253  .4149      0      .55
O1    .0823  .8729     .5      .87
O2    .0631  .6192     .5     1.79
O3    .3059  .7376  .3090     1.23
O4    .4180  .5547      0      .87
O5    .4723  .3067      0     1.04
O6    .2138  .3978  .1976      .91
O7    .1575  .8999      0     1.16
O8    .0735  .6317      0     1.34
Wat   .2524  .1117  .2720     2.52
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Bredigite
Download hom/bredigite.pdf
Moore P B, Araki T
Download am/vol61/AM61_74.pdf
American Mineralogist 61 (1976) 74-87
The crystal structure of bredigite and the genealogy of some alkaline earth
orthosilicates
_database_code_amcsd 0000494
10.909 18.340 6.739 90 90 90 P2nn
atom      x     y      z  occ Biso B(1,1) B(2,2) B(3,3)  B(1,2)  B(1,3)  B(2,3)
Ca1       0     0      0 .707      .00488 .00123 .00502       0       0  .00068
Ba        0     0      0 .293      .00488 .00123 .00502       0       0  .00068
Ca2   .5016     0      0           .00537 .00064 .00518       0       0 -.00031
Ca3   .2362 .2284 -.0003           .00147 .00049 .00412   .0004 -.00030 -.00027
Ca4   .7728 .2272  .0056           .00181 .00100 .00527   .0001 -.00085  .00000
Ca5   .2564 .4103  .1540  .88      .00272 .00110 .00650 -.00041 -.00021  .00093
Mg3   .2564 .4103  .1540  .12      .00272 .00110 .00650 -.00041 -.00021  .00093
Ca6   .7556 .4119  .1614           .00298 .00067 .00334 -.00073 -.00138 -.00074
Ca7   .0081 .1722  .3310           .00308 .00092 .00584 -.00052   .0002 -.00040
Ca8   .5061 .1654  .3008           .00213 .00162 .00550  -.0007   .0009  .00039
Mg1  -.0003    .5      0  .64      .00124 .00059 .00456       0       0  .00030
Mn1  -.0003    .5      0  .36      .00124 .00059 .00456       0       0  .00030
Mg2   .5002    .5      0  .93      .00075 .00036 .00228       0       0 -.00007
Mn2   .5002    .5      0  .07      .00075 .00036 .00228       0       0 -.00007
Si1   .7542 .0811  .2188       1.0
Si2   .2594 .0798  .2199       0.7
Si3   .0037 .1649 -.2341       0.8
Si4   .0043 .3364  .2831       0.8
O1    .6388 .0259  .2695       2.4
O2    .8681 .0495  .3444       1.5
O3    .7196 .1605  .3054       1.1
O4    .7885 .0883 -.0081       2.1
O5    .1285 .0609  .3311       2.2
O6    .3626 .0241  .2900       0.9
O7    .2923 .1592  .3233       1.7
O8    .2294 .0913 -.0103       1.1
O9   -.1130 .1991 -.3463       4.6
O10   .1249 .1985 -.3393       0.3
O11  -.0042 .0796 -.2794       2.1
O12   .0057 .1912 -.0110       2.2
O13  -.1219 .2900    .25       0.6
O14   .1198 .2850  .2699       2.0
O15   .0127 .3969  .1015       1.3
O16  -.0006 .3760  .4934       1.2
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Painite
Download hom/painite.pdf
Moore P B, Araki T
Download am/vol61/AM61_88.pdf
American Mineralogist 61 (1976) 88-94
Painite, CaZrB[Al9O18]: Its crystal structure and relation to jeremejevite,
B5[X3Al6(OH)3O15], and fluoborite, B3[Mg9(F,OH)9O9]
_database_code_amcsd 0000495
8.715 8.715 8.472 90 90 120 P6_3
atom     x     y     z Biso
Zr     2/3   1/3   1/4  .57
Ca       0     0 .4929 1.23
Al1  .3329 .3373 .7490  .61
Al2  .3425 .3625 .0791  .63
Al3  .3437 .3596 .4224  .54
B    .3333 .6667 .2495  .84
O1   .3992 .5518 .2495  .81
O2   .4052 .5237 .5919  .69
O3   .4060 .5235 .9070  .54
O4   .3281 .2186 .2503  .69
O5   .3019 .1935 .5807  .58
O6   .2983 .1912 .9165  .73
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Braunite
Download hom/braunite.pdf
Moore P B, Araki T
Download am/vol61/AM61_1226.pdf
American Mineralogist 61 (1976) 1226-1240
Braunite: its structure and relationship to bixbyite, and some insights on the
genealogy of fluorite derivative structures
_database_code_amcsd 0000543
9.408 9.408 18.668 90 90 90 *I4_1/acd
0 -.25 .125
atom     x     y     z B(1,1) B(2,2) B(3,3)  B(1,2)  B(1,3)  B(2,3)
Mn1      0   .25  .125 .00350 .00350 .00040 -.00240       0       0
Mn2      0     0     0 .00149 .00176 .00038 -.00033 -.00014  .00003
Mn3    .25 .2157     0 .00170 .00137 .00041       0  .00012       0
Mn4  .2318 .4818  .125 .00155 .00155 .00038 -.00017 -.00002  .00002
Si       0   .25  .375 .00130 .00130 .00048       0       0       0
O1   .1487 .8537 .9453 .00238 .00188 .00055  .00017 -.00005 -.00002
O2   .1457 .0734 .0569 .00155 .00146 .00058 -.00023 -.00080  .00031
O3   .0787 .1347 .9250 .00226 .00155 .00067  .00007 -.00023  .00006
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Gerstmannite
Download hom/gerstmannite.pdf
Moore P B, Araki T
Download am/vol62/AM62_51.pdf
American Mineralogist 62 (1977) 51-59
Gerstmannite, a new zinc silicate mineral and a novel cubic close-packed oxide
structure
_database_code_amcsd 0000554
8.185 18.650 6.256 90 90 90 Bbcm
atom     x     y     z  occ B(1,1) B(2,2) B(3,3)  B(1,2)  B(1,3)  B(2,3)
Mn   .0072 .3959    .5 .786 .00288 .00062 .00474       0       0       0
Mg   .0072 .3959    .5 .214 .00288 .00062 .00474       0       0       0
Mg     .25    .5   .25      .00439 .00049 .00482  .00001 -.00107  .00009
Zn   .4003   .25   .25      .00396 .00047 .00437       0       0  .00009
Si   .1442 .3458     0      .00274 .00039 .00452 -.00006       0       0
OH1      0    .5 .2822      .00192 .00052 .00620  .00009       0       0
OH2  .2501 .4306    .5      .00424 .00057 .00394 -.00009       0       0
O1   .2484 .4205     0      .00367 .00028 .00592 -.00029       0       0
O2   .2775 .2793     0      .00430 .00063 .00483  .00092       0       0
O3   .0294 .3373 .2112      .00412 .00050 .00711 -.00014  .00213 -.00035
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Samuelsonite
Download hom/samuelsonite.pdf
Moore P B, Araki T
Download am/vol62/AM62_229.pdf
American Mineralogist 62 (1977) 229-245
Samuelsonite: its crystal structure and relation to apatite and octacalcium
phosphate
_database_code_amcsd 0000561
18.495 6.805 14.000 90 112.75 90 C2/m
atom     x     y      z occ  B(1,1) B(2,2) B(3,3)  B(1,2)  B(1,3)  B(2,3)
Ba1     .5    .5     .5 .42  .00282 .00671 .01112       0  .00259       0
Ca2  .4184    .5  .4133 .46  .00167 .00729 .00265       0  .00071       0
Fe1      0 .2376      0 .41  .00124 .00580 .00148       0  .00061       0
Na1      0 .2376      0 .41  .00124 .00580 .00148       0  .00061       0
Mn2  .0607     0  .2466 .90  .00101 .01728 .00201       0  .00087       0
Na2  .0607     0  .2466 .10  .00101 .01728 .00201       0  .00087       0
Ca1  .4103     0  .1575     .001056 .00586 .00185       0  .00071       0
Ca2  .1163    .5  .4246      .00115 .00521 .00185       0  .00065       0
Ca3  .2584 .2528  .3058      .00174 .00524 .00204  .00019  .00106  .00013
P1   .1622     0  .1046      .00090 .00457 .00139       0  .00069       0
P2   .4126     0  .3714      .00097 .00704 .00154       0  .00067       0
P3   .1868     0  .4461      .00118 .00497 .00125       0  .00074       0
P4   .0772    .5  .1579      .00098 .00553 .00140       0  .00064       0
P5   .3665    .5  .1831      .00104 .00438 .00145       0  .00066       0
Al     .25   .25      0      .00093 .00485 .00127 -.00023  .00068 -.00015
O1   .0751     0  .0284      .00094 .00782 .00207       0  .00065       0
O2   .1634     0  .2156      .00140 .00897 .00143       0  .00104       0
O3   .2054 .1838  .0947      .00105 .00485 .00212 -.00060  .00102  .00028
O4   .3386     0  .2716      .00092 .00550 .00165       0  .00055       0
O5   .4816     0  .3388      .00104 .01348 .00152       0  .00061       0
O6   .4087 .1810  .4352      .00176 .01123 .00225 -.00530  .00117 -.00166
O7   .2642     0  .4304      .00126 .00964 .00176       0  .00071       0
O8   .2037     0  .5601      .00248 .00738 .00098       0  .00099       0
O9   .1403 .1803  .3901      .00175 .00853 .00144  .00152  .00053 -.00008
O10  .0834    .5  .0516      .00121 .01248 .00160       0  .00090       0
O11  .1545    .5  .2492      .00145 .00745 .00185       0  .00081       0
O12  .0278 .3172  .1594      .00132 .00743 .00231 -.00012  .00087  .00024
O13  .3192    .5  .2509      .00201 .00425 .00190       0  .00140       0
O14  .4539    .5  .2540      .00139 .01062 .00197       0 -.00005       0
O15  .3467 .3147  .1131      .00106 .00567 .00139  .00017  .00057 -.00000
OH   .2081    .5 -.0031      .00090 .00259 .00199       0  .00096       0
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Holdenite
Download hom/holdenite.pdf
Moore P B, Araki T
Download am/vol62/AM62_513.pdf
American Mineralogist 62 (1977) 513-521
Holdenite, a novel cubic close-packed structure
Note: sample is from the zinc mines at Franklin, Sussex County, New Jersey, USA
_database_code_amcsd 0000581
11.99 31.46 8.697 90 90 90 Abma
atom      x      y      z occ Biso
Mn1       0 .10108      0 .53  .91
Mg1       0 .10108      0 .47  .91
Mn2       0 .20493      0 .92  .79
Mg2       0 .20493      0 .08  .79
Mn3  .37353 .05137 .21843     1.00
Mn4  .36297 .15428 .22701      .84
Si      .25    .25  .1150      .59
As   .12961 .10069 .36268      .64
Zn1  .11099      0 .10650      .86
Zn2  .13073 .20123 .36797      .79
O1    .1347  .2522  .0142      .80
O2    .2473  .2063  .2158      .89
O3    .1346  .1453  .4742      .89
O4    .1382  .0578  .4761     1.04
O5    .0089  .1010  .2597      .99
O6    .2396  .1020  .2405      .95
OH1   .2517      0  .2276      .89
OH2  -.0034      0  .2700      .95
OH3   .1173  .0511 -.0247      .92
OH4   .1113  .1502 -.0308      .91
OH5  -.0092  .2022  .2552      .89
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Overite
Download hom/overite.pdf
Moore P B, Araki T
Download am/vol62/AM62_692.pdf
American Mineralogist 62 (1977) 692-702
Overite, segelerite, and jahnsite: a study in combinatorial polymorphism
_database_code_amcsd 0000582
14.723 18.746 7.107 90 90 90 Pbca
atom      x      y      z Biso
Ca   .00588 .24948  .2424 1.30
Mg   .12809 .50033  .7518 1.07
Al   .25686 .25054  .2490  .65
P1   .38899 .34886  .4936  .72
P2   .12512 .34936  .5056  .73
O1    .3431  .3192  .6707 1.30
O2    .3566  .3074  .3177  .84
O3    .4920  .3318  .5104 1.16
O4    .3738  .4285  .4766 1.25
O5    .1551  .3060  .6808 1.08
O6    .1713  .3224  .3254 1.20
O7    .0222  .3312  .4862  .91
O8    .1390  .4289  .5304 1.04
OH    .2549  .2912 -.0004  .84
Wat1  .2683  .5080  .7495 1.41
Wat2 -.0129  .4952  .7527 1.83
Wat3  .1335  .4210  .9591 1.49
Wat4  .1182  .5792  .5436 1.46
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Segelerite
Download hom/segelerite.pdf
Moore P B, Araki T
Download am/vol62/AM62_692.pdf
American Mineralogist 62 (1977) 692-702
Overite, segelerite, and jahnsite: a study in combinatorial polymorphism
_database_code_amcsd 0000583
14.826 18.751 7.307 90 90 90 Pbca
atom      x     y     z Biso
Ca    .0086 .2469 .2442 1.33
Mg    .1264 .5009 .7522 1.14
Fe    .2593 .2486 .2421  .64
P1    .3967 .3497 .4914  .79
P2    .1225 .3515 .5075  .70
O1    .3497 .3212 .6658 1.25
O2    .3668 .3076 .3217  .76
O3    .4992 .3326 .5037 1.28
O4    .3821 .4281 .4869 1.22
O5    .1536 .3089 .6824 1.11
O6    .1703 .3255 .3366 1.63
O7    .0203 .3300 .4905 1.32
O8    .1400 .4314 .5431  .61
OH    .2577 .2967 .0051 1.28
Wat1  .2681 .5086 .7551 1.15
Wat2 -.0114 .4913 .7405 1.83
Wat3  .1325 .4218 .9567  .91
Wat4  .1191 .5810 .5504 1.60
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Hematolite
Download hom/hematolite.pdf
Moore P B, Araki T
Download am/vol63/AM63_150.pdf
American Mineralogist 63 (1978) 150-159
Hematolite: A complex dense-packed sheet structure
_database_code_amcsd 0000610
8.275 8.275 36.600 90 90 120 R3
atom     x     y     z occ Biso
Mn1      0     0     0     1.64
Mn2    2/3   1/3 .2155     1.78
Mn3  .3124 .4243 .0739     1.65
Mn4  .4111 .1116 .1419     1.64
Al5  .0935 .4750 .2747 .84 1.87
Mn5  .0935 .4750 .2747 .16 1.87
Al6  .2503 .1951 .2765 .44 1.49
Mn6  .2503 .1951 .2765 .56 1.49
Al7      0     0 .0809 .58 1.46
Fe7      0     0 .0809 .42 1.46
As1      0     0 .1949     1.36
As2    1/3   2/3 .1395     1.38
As3    2/3   1/3 .0608     1.59
O1       0     0 .2422     1.24
O2     2/3   1/3 .1076      .71
O3   .0590 .2181 .1792     1.85
O4   .1390 .4986 .1134     1.43
O5   .6003 .1182 .0449     3.06
OH1    1/3   2/3 .0454     1.21
OH2    1/3   2/3 .3007     2.41
OH3  .0596 .2107 .0468     1.77
OH4  .2252 .1778 .1095     1.58
OH5  .6316 .1180 .1733     1.84
OH6  .2855 .4356 .2474     2.27
OH7  .4171 .1243 .2434     1.97
OH8  .0538 .2465 .3037     1.80
OH9  .5956 .0682 .3088     2.20
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Magnussonite
Download hom/magnussonite.pdf
Moore P B, Araki T
Download am/vol64/AM64_390.pdf
American Mineralogist 64 (1979) 390-401
Magnussonite, manganese arsenite, a fluorite derivative structure
_database_code_amcsd 0000713
19.680 19.680 19.680 90 90 90 Ia-3d
atom      x      y       z  occ
Mn1     .25   .375       0  .95
Mg1     .25   .375       0  .05
Mn2  .23263   .125  .01737  .33
Cu2  .23263   .125  .01737  .17
Mn3    .375 .26423  .01423  .94
Mg3    .375 .26423  .01423  .06
Mn4  .11266 .36266    .125  .90
Mg4  .11266 .36266    .125  .10
Mn5  .00750 .01340 -.00073 .158
As   .49912 .36620  .00839
O1   .56979 .32014  .03660
O2   .46116 .31841 -.05683
O3   .44445 .33379  .07270
Cl   .14136 .10864    .125 .267
OH   .14136 .10864    .125 .067
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(NH4)H8Fe3(PO4)6(H2O)6
 
Moore P B, Araki T
Download am/vol64/AM64_587.pdf
American Mineralogist 64 (1979) 587-592
Crystal structure of synthetic (NH4)H8Fe3(PO4)6(H2O)6
_database_code_amcsd 0000736
9.151 9.151 16.862 90 90 120 P3c1
atom     x     y      z  B(1,1)  B(2,2)  B(3,3)  B(1,2)  B(1,3)  B(2,3)
Fe1      0     0      0 0.00316 0.00316 0.00086 0.00158       0       0
Fe2    2/3   1/3  .1983 0.00327 0.00327 0.00031 0.00164       0       0
Fe3    2/3   1/3 -.0806 0.00322 0.00322 0.00060 0.00161       0       0
P1   .8885 .2730  .0603 0.00319 0.00408 0.00066 0.00175 0.00006 -.00003
P2   .5583 .5267  .3310 0.00630 0.00565 0.00120 0.00374 0.00011 -.00073
NH1    1/3   2/3  .1635 0.02103 0.02103 0.00409 0.01051       0       0
O1   .7912 .2459 -.0156 0.00468 0.00630 0.00126 0.00343 0.00142 0.00101
O2   .9598 .1535  .0652 0.00304 0.00929 0.00093 0.00257 0.00072 0.00182
OH3  .0433 .4595  .0598 0.01205 0.00883 0.00204 0.00844 0.00006 0.00016
O4   .7902 .2493  .1373 0.00299 0.00891 0.00119 0.00278 -.00023 -.00107
O5   .5296 .4040  .2650 0.00510 0.00624 0.00144 0.00188 0.00118 -.00011
OH6  .7122 .7053  .3107 0.00428 0.00538 0.00397 0.00046 0.00073 -.00209
O7   .3999 .5354  .3482 0.00538 0.00543 0.00177 0.00289 0.00099 -.00070
OH8  .6110 .4684  .4089 0.01880 0.01614 0.00153 0.01423 0.00026 0.00039
Wat1 .1644 .1878 -.0755 0.00641 0.00708 0.00181 0.00270 0.00200 -.00023
Wat2 .1845 .2786  .2050 0.02269 0.06049 0.00365 0.02982 -.00443 -.00974
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Armangite
Download hom/armangite.pdf
Moore P B, Araki T
Download am/vol64/AM64_748.pdf
American Mineralogist 64 (1979) 748-757
Armangite, Mn26[As6(OH)4O14][As6O18]2[CO3], a fluorite derivative structure
_database_code_amcsd 0000738
13.491 13.491 8.855 90 90 120 P-3
atom      x      y       z occ B(1,1) B(2,2) B(3,3) B(1,2)  B(1,3)  B(2,3)
C         0      0       0     .00214 .00214 .00220 .00107       0       0
Mn1     1/3    2/3  .30314     .00149 .00149 .00259 .00074       0       0
Mn2  .33535 .16007  .30385     .00173 .00166 .00187 .00088 0.00005 -.00001
Mn3  .33164 .41219  .31632     .00178 .00169 .00503 .00091 -.00045 -.00017
Mn4  .09437 .41460  .35678     .00179 .00168 .00436 .00095 -.00019 -.00035
Mn5  .25044 .24126 -.00272     .00168 .00468 .00238 .00092 0.00007 -.00015
As1  .09897 .18907  .34454     .00153 .00157 .00274 .00083 0.00017 0.00020
As2  .58542 .17085  .37161     .00144 .00139 .00302 .00069 -.00015 0.00009
As3  .29352 .49418  .00731     .00234 .00163 .00245 .00086 0.00000 -.00011
O1    .2214  .2285   .2336     .00142 .00261 .00314 .00117 0.00015 -.00013
O2    .0231  .2427   .2397     .00154 .00250 .00346 .00141 -.00015 -.00036
O3    .1725  .3175   .4549     .00267 .00241 .00220 .00141 -.00069 -.00099
O4    .4425  .0760   .3270     .00133 .00209 .00543 .00069 -.00070 -.00008
O5    .5761  .1706   .5760     .00206 .00290 .00324 .00110 -.00038 -.00089
O6    .6540  .0881   .3750     .00158 .00218 .00536 .00089 0.00004 -.00080
O7    .3855  .4398   .0676     .00262 .00413 .00510 .00216 -.00011 0.00059
O8    .2425  .4961   .1916     .00276 .00274 .00286 .00106 0.00041 -.00033
O9    .1844  .3588   .9427     .00190 .00202 .00226 .00074 -.00022 -.00062
O10   .1115  .0520       0  .5 .00232 .00328 .00807 .00113 -.00048 -.00088
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Senegalite
Download hom/senegalite.pdf
Keegan T D, Araki T, Moore P B
Download am/vol64/AM64_1243.pdf
American Mineralogist 64 (1979) 1243-1247
Senegalite, Al2(OH)3(H2O)(PO4), a novel structure type
_database_code_amcsd 0000752
7.675 9.711 7.635 90 90 90 P2_1nb
atom      x      y      z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3)
Al(1)    .5 .19887 .52290 .00240 .00116 .00280 0.0001 -.0003      0
Al(2) .8832 .34948 .66200 .00220 .00135 .00280 0.0001 -.0003 -.0001
P     .5193 .48252 .68687 .00224 .00111 .00269 0.0001 -.0002 0.0000
O(1)  .7179  .4818  .7206 .00210 .00170 .00650 -.0001 -.0008 0.0004
O(2)  .4311  .5615  .8375 .00400 .00170 .00460 -.0001 -.0008 0.0010
O(3)  .4465  .3349  .6882 .00380 .00150 .00470 -.0006 0.0009 -.0003
O(4)  .4845  .5502  .5116 .00570 .00280 .00400 0.0008 0.0007 -.0011
OH(1) .7255  .2552  .5134 .00260 .00270 .00430 0.0007 -.0002 0.0012
OH(2) .0423  .4254  .8294 .00240 .00180 .00400 -.0003 -.0004 0.0004
OH(3) .8310  .2452  .8698 .00310 .00150 .00380 0.0005 -.0006 -.0005
Wat   .0521  .2018  .6050 .00430 .00210 .00600 0.0004 0.0012 0.0001
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Paulmooreite
Download hom/paulmooreite.pdf
Araki T, Moore P B, Brunton G D
Download am/vol65/AM65_340.pdf
American Mineralogist 65 (1980) 340-345
The crystal structure of paulmooreite, Pb2[As2O5]: dimeric arsenite groups
_database_code_amcsd 0000778
13.584 5.650 8.551 90 108.78 90 P2_1/a
atom      x      y      z B(1,1) B(2,2) B(3,3)  B(1,2) B(1,3)  B(2,3)
Pb1  .87944 .34777 .85850 .00210 .01403 .00522 -.00028 .00068 -.00074
Pb2  .19928 .65316 .65005 .00202 .01342 .00609 -.00045 .00102 0.00062
As1  .93649 .87122 .61423 .00183 .01206 .00520 -.00014 .00119 0.00057
As2  .12882 .12912 .88433 .00186 .01284 .00550 0.00052 .00123 -.00024
O1    .8488  .6698  .6518 .00221 .01195 .00885 -.00071 .00155 -.00120
O2    .8642  .1238  .6227 .00206 .01297 .00607 0.00091 .00087 -.00099
O3    .0316  .8904  .8209 .00193 .02612 .00593 -.00417 .00022 0.00158
O4    .2060  .0530  .7597 .00210 .01800 .00801 -.00066 .00289 -.00115
O5    .1999  .9990  .0698 .00295 .01989 .00434 -.00163 .00014 0.00029
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Fillowite
Download hom/fillowite.pdf
Araki T, Moore P B
Download am/vol66/AM66_827.pdf
American Mineralogist 66 (1981) 827-842
Fillowite, Na2Ca(Mn,Fe)7(PO4)6: Its crystal structure
_database_code_amcsd 0000842
15.282 15.282 43.507 90 90 120 R-3
atom       x      y       z occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Mn1        0      0       0 .62 0.0095 0.0095 0.0126 .00475      0      0
Ca1        0      0       0 .38 0.0095 0.0095 0.0126 .00475      0      0
Mn2        0      0      .5     0.0096 0.0096 0.0106 0.0048      0      0
Fe3        0      0  .10083     0.0108 0.0108 0.0152 0.0054      0      0
Fe4        0      0  .32463     0.0117 0.0117 0.0119 .00585      0      0
Mn5        0      0  .39880     0.0095 0.0095 0.0135 .00475      0      0
Mn6   .42839 .24706  .05159     0.0110 0.0175 0.0118 0.0078 0.0000 -.0009
Mn7   .11125 .57169  .03778     0.0099 0.0184 0.0107 0.0079 -.0007 0.0001
Mn8   .00343 .32387  .08210 .33 0.0097 0.0107 0.0128 0.0042 0.0009 0.0010
Fe8   .00343 .32387  .08210 .67 0.0097 0.0107 0.0128 0.0042 0.0009 0.0010
Mn9   .26360 .33025  .08576     0.0114 0.0104 0.0103 0.0051 0.0000 -.0002
Mn10  .57395 .08154  .12440     0.0137 0.0076 0.0192 0.0045 0.0053 0.0017
Mn11  .22241 .10811  .13377     0.0121 0.0091 0.0177 0.0060 0.0041 0.0017
Na1        0      0  .17485 .91 0.0199 0.0199 0.0165 .00995      0      0
Ca1        0      0  .17485 .09 0.0199 0.0199 0.0165 .00995      0      0
Na2        0      0  .24871 .90 0.0326 0.0326 0.0216 0.0163      0      0
Ca2        0      0  .24871 .10 0.0326 0.0326 0.0216 0.0163      0      0
Na3   .07920 .42728  .16515     0.0391 0.0350 0.0194 0.0288 0.0032 0.0069
Ca4   .26607 .29074  .00104 .65 0.0340 0.0288 0.0154 0.0279 -.0037 -.0029
Na4   .26607 .29074  .00104 .35 0.0340 0.0288 0.0154 0.0279 -.0037 -.0029
P1    .19099 .43418  .02780     0.0070 0.0075 0.0082 0.0034 0.0003 0.0004
P2    .53388 .11487  .03893     0.0119 0.0069 0.0107 0.0040 0.0013 0.0001
P3    .54217 .09121  .19936     0.0081 0.0070 0.0106 0.0034 0.0001 -.0002
P4    .21794 .12273  .20976     0.0102 0.0080 0.0112 0.0047 -.0029 -.0021
P5    .22502 .46060  .22200     0.0076 0.0071 0.0078 0.0033 -.0001 0.0002
P6    .46755 .21656  .27903     0.0099 0.0106 0.0115 0.0062 0.0002 -.0012
O1    .16384 .38196 -.00371     0.0120 0.0107 0.0105 0.0044 -.0023 -.0024
O2    .25347 .55116  .02559     0.0165 0.0059 0.0115 -.0003 0.0016 0.0008
O3    .25597 .39869  .04487     0.0137 0.0203 0.0139 0.0131 0.0017 0.0042
O4    .09274 .41058  .04415     0.0106 0.0194 0.0150 0.0086 0.0040 0.0027
O5    .46016 .12678  .06001     0.0144 0.0115 0.0170 0.0052 0.0086 0.0010
O6    .55695 .03458  .05085     0.0189 0.0108 0.0209 0.0092 -.0047 0.0007
O7    .63683 .21482  .03920     0.0130 0.0091 0.0215 0.0059 0.0027 0.0031
O8    .48812 .09088  .00646     0.0286 0.0181 0.0132 0.0132 -.0021 -.0025
O9    .54102 .03154  .17097     0.0150 0.0107 0.0134 0.0049 0.0010 -.0027
O10   .62717 .20328  .19749     0.0115 0.0074 0.0162 0.0036 0.0019 -.0004
O11   .43952 .08876  .20189     0.0103 0.0140 0.0150 0.0071 0.0017 0.0035
O12   .55031 .04003  .22916     0.0130 0.0130 0.0147 0.0078 -.0012 0.0028
O13   .23250 .07960  .17998     0.0274 0.0235 0.0132 0.0153 -.0014 -.0057
O14   .12532 .13521  .20748     0.0108 0.0124 0.0282 0.0066 -.0062 -.0047
O15  -.11095 .23987  .11603     0.0081 0.0123 0.0162 0.0054 0.0044 0.0038
O16   .19863 .04226  .23476     0.0198 0.0105 0.0135 0.0074 -.0031 0.0001
O17   .27073 .52738  .19431     0.0263 0.0129 0.0144 0.0089 0.0070 0.0067
O18   .10715 .40130  .21959     0.0072 0.0141 0.0170 0.0037 -.0014 -.0039
O19   .25370 .37674  .22244     0.0127 0.0119 0.0140 0.0079 -.0032 -.0011
O20   .25286 .51960  .25266     0.0154 0.0089 0.0120 0.0053 -.0013 -.0029
O21   .52428 .24646  .24824     0.0121 0.0178 0.0189 0.0032 0.0072 -.0008
O22   .38217 .10219  .27484     0.0111 0.0108 0.0187 0.0038 0.0021 -.0020
O23   .41433 .27752  .28429     0.0206 0.0195 0.0180 0.0168 0.0036 0.0006
O24   .53077 .22013  .30646     0.0264 0.0287 0.0284 0.0187 -.0156 -.0097
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Arrojadite-(KFe)
 
Moore P B, Araki T, Merlino S, Mellini M, Zanazzi P F
Download am/vol66/AM66_1034.pdf
American Mineralogist 66 (1981) 1034-1049
The arrojadite-dickinsonite series, KNa4Ca(Fe,Mn)14Al(OH)2(PO4)12:
Crystal structure and crystal chemistry
sample NM
Locality: Nancy mine, North Groton, New Hampshire, USA
_database_code_amcsd 0000846
24.692 10.031 16.453 90 105.78 90 A2/a
atom      x      y      z occ
Al1       0     .5      0
Fe1  .47321 .89531 .22048
Fe2  .26656 .00954 .21173
Fe3  .14023 .01559 .10524
Fe4  .40367 .25041 .02298
Fe5  .39990 .74383 .03394
Fe6  .35132 .70124 .20352
Fe7  .34199 .29518 .21822
Ca   .48587 .22363 .23404  .5
Na1  .11986 .51637 .13523
Na2       0      0      0  .5
Na3     .25  .1248      0  .5
Na4   .4560  .9448  .2037  .5
K       .25  .5090      0
P1   .36662 .01006 .11457  .5
P2   .33440 .99720 .08030  .5
P3   .42435 .46788 .13165
P4   .03946 .25200 .12680
P5   .04849 .76821 .10200
P6   .21262 .72485 .12932
P7   .20536 .30030 .14028
O1    .3677  .0625  .0258
O2    .3633 -.1412  .1122
O3    .3179  .0734  .1382  .5
O4    .4220  .0469  .1821  .5
O5    .2718  .9540  .0224  .5
O6    .3231  .0860  .1479  .5
O7    .4456  .4443  .0519
O8    .3909  .5970  .1207
O9    .3872  .3430  .1317
O10   .4725  .4678  .2131
O11   .0752  .1662  .0843
O12   .0367  .3958  .0950
O13  -.0199  .1897  .1101
O14   .0644  .2542  .2238
O15   .0489  .6431  .0458
O16   .0803  .8734  .0636
O17  -.0114  .8142  .0967
O18   .0793  .7371  .1939
O19   .1712  .6753  .0486
O20   .2709  .6765  .1296
O21   .2105  .8783  .1348
O22   .1952  .6648  .2057
O23   .1646  .3456  .0562
O24   .2644  .3551  .1456
O25   .2055  .1470  .1443
O26   .1847  .3561  .2151
F     .1395  .0035  .2301
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Arrojadite-(KFe)
 
Moore P B, Araki T, Merlino S, Mellini M, Zanazzi P F
Download am/vol66/AM66_1034.pdf
American Mineralogist 66 (1981) 1034-1049
The arrojadite-dickinsonite series, KNa4Ca(Fe,Mn)14Al(OH)2(PO4)12:
Crystal structure and crystal chemistry
sample NP
Locality: Nickel Plate mine, Keystone, South Dakota, USA
_database_code_amcsd 0000847
24.730 10.057 16.526 90 105.78 90 A2/a
atom      x      y     z occ
Al1       0     .5     0
Fe1   .4738  .8957 .2202
Fe2   .2674  .0078 .2123
Fe3   .1394  .0142 .1066
Fe4   .4036  .2496 .0222
Fe5   .4004  .7434 .0334
Fe6   .3517  .6992 .2044
Fe7   .3432  .2945 .2193
Ca1   .4848  .2223 .2322  .5
Na1   .1202  .5150 .1289
Na2       0      0     0  .5
Na3     .25  .1460     0  .5
Na4   .4567  .9417 .2077  .5
K       .25  .5043     0
P1    .3662  .0085 .1130  .5
P2    .3354  .9948 .0799  .5
P3    .4246  .4670 .1303
P4    .0385  .2518 .1259
P5    .0474  .7673 .1023
P6    .2115  .7241 .1304
P7    .2045  .2972 .1425
O1    .3675  .0614 .0250
O2    .3635 -.1416 .1120
O3    .3220  .0770 .1426  .5
O4    .4222  .0462 .1807  .5
O5    .2720  .9678 .0234  .5
O6    .4222  .0462 .1807  .5
O7    .4450  .4448 .0501
O8    .3924  .5879 .1213
O9    .3871  .3445 .1301
O10   .4733  .4637 .2103
O11   .0751  .1664 .0842
O12   .0360  .3951 .0941
O13  -.0206  .1891 .1078
O14   .0623  .2533 .2224
O15   .0482  .6428 .0467
O16   .0794  .8719 .0652
O17  -.0126 -.8139 .0961
O18   .0770  .7357 .1939
O19   .1703  .6785 .0484
O20   .2703  .6781 .1315
O21   .2088  .8773 .1395
O22   .1938  .6604 .2044
O23   .1653  .3402 .0583
O24   .2632  .3509 .1516
O25   .2052  .1447 .1489
O26   .1824  .3541 .2156
F     .1383  .0013 .2315
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Dickinsonite-(KMnNa)
Download hom/dickinsonitekmnna.pdf
Moore P B, Araki T, Merlino S, Mellini M, Zanazzi P F
Download am/vol66/AM66_1034.pdf
American Mineralogist 66 (1981) 1034-1049
The arrojadite-dickinsonite series, KNa4Ca(Fe,Mn)14Al(OH)2(PO4)12:
crystal structure and crystal chemistry
sample BR
Locality: Branchville, Connecticut, USA
_database_code_amcsd 0000848
24.940 10.131 16.722 90 105.60 90 A2/a
atom      x      y      z occ
Al        0     .5      0
Fe1  .47856 .88682 .22519
Fe2  .26879 .00654 .21154
Fe3  .13944 .01293 .10620
Fe4  .40442 .24825 .02195
Fe5  .40102 .74524 .03375
Fe6  .35182 .69839 .20674
Fe7  .34356 .29531 .22190
Ca   .48542 .22242 .23362  .5
Na1  .12070 .51223 .12679
Na2       0      0      0  .5
Na3     .25  .1600      0  .5
Na4  .45639 .93751 .21059  .5
K       .25  .4960      0
P1    .3693  .0090  .1168  .5
P2    .3388  .9987  .0847  .5
P3   .42283 .46775 .12855
P4   .03808 .24996 .12487
P5   .04757 .76632 .10221
P6   .21185 .72319 .12967
P7   .20441 .29526 .14445
O1    .3680  .0624  .0281
O2    .3643 -.1369  .1139
O3    .3235  .0762  .1455  .5
O4    .4246  .0410  .1799  .5
O5    .2713  .9691  .0277  .5
O6    .3473  .0797  .1542  .5
O7    .4438  .4455  .0496
O8    .3907  .5974  .1190
O9    .3854  .3460  .1281
O10   .4702  .4652  .2086
O11   .0733  .1649  .0818
O12   .0370  .3924  .0944
O13  -.0208  .1911  .1070
O14   .0622  .2476  .2206
O15   .0485  .6431  .0467
O16   .0789  .8710  .0646
O17  -.0114  .8122  .0976
O18   .0773  .7359  .1929
O19   .1713  .6816  .0473
O20   .2705  .6807  .1302
O21   .2091  .8742  .1403
O22   .1936  .6563  .2018
O23   .1665  .3376  .0602
O24   .2629  .3503  .1545
O25   .2058  .1438  .1494
O26   .1813  .3499  .2155
F     .1354  .0009  .2309
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Dixenite
Download hom/dixenite.pdf
Araki T, Moore P B
Download am/vol66/AM66_1263.pdf
American Mineralogist 66 (1981) 1263-1273
Dixenite, CuMn14Fe(OH)6(AsO3)5(SiO4)2(AsO4): Metallic [As4Cu] clusters
in an oxide matrix
_database_code_amcsd 0000853
8.233 8.233 37.499 90 90 120 R3
atom      x      y      z  occ B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3)
Mn2     1/3    2/3 .00622   .9 0.0048 0.0048 0.0004 0.0024      0      0
Mg1     1/3    2/3 .00622   .1 0.0048 0.0048 0.0004 0.0024      0      0
Fe1       0      0 .25749      0.0028 0.0028 0.0001 0.0014      0      0
Mn3   .0408  .2617 .06782      0.0041 0.0051 0.0002 0.0024 0.0000 -.0002
Mn4   .4158  .3359 .12987      0.0045 0.0061 0.0002 0.0029 -.0001 -.0004
Mn5   .1089  .3976 .19230      0.0042 0.0042 0.0002 0.0022 -.0002 -.0001
Mn6   .4226  .3154 .26133      0.0035 0.0035 0.0002 0.0019 -.0001 0.0000
Cu1     1/3    2/3 .31292 .651 0.0029 0.0029 0.0002 0.0015      0      0
Cu2     1/3    2/3 .00300 .192 0.0038 0.0038 0.0003 0.0019      0      0
Si1     2/3    1/3 .18792 .860 0.0032 0.0032 0.0001 0.0016      0      0
As1     2/3    1/3 .18792 .140 0.0032 0.0032 0.0001 0.0016      0      0
Si2       0      0 .14620 .600 0.0030 0.0030 0.0001 0.0015      0      0
As2       0      0 .14620 .400 0.0030 0.0030 0.0001 0.0015      0      0
Si3     1/3    2/3 .11357 .240 0.0029 0.0029 0.0001 0.0015      0      0
As3     1/3    2/3 .11357 .760 0.0029 0.0029 0.0001 0.0015      0      0
As4     2/3    1/3 .06992      0.0038 0.0038 0.0001 0.0019      0      0
As5     1/3    2/3 .25062      0.0037 0.0037 0.0001 0.0018      0      0
As6  .08854 .37369 .31589      0.0035 0.0042 0.0001 0.0023 0.0000 0.0000
O1        0      0 .10190      0.0064 0.0064 0.0001 0.0032      0      0
O2      1/3    2/3 .15840      0.0060 0.0060 0.0002 0.0030      0      0
O3      2/3    1/3 .23110      0.0035 0.0035 0.0001 0.0018      0      0
O4    .0899  .4444  .0212      0.0072 0.0055 0.0001 0.0028 -.0001 0.0001
O5    .4698  .1659  .0949      0.0034 0.0032 0.0002 0.0012 -.0002 -.0003
O6    .2837  .4545  .0988      0.0045 0.0039 0.0002 0.0030 -.0004 -.0002
O7    .1655  .2081  .1617      0.0040 0.0026 0.0002 0.0017 0.0000 -.0002
O8    .5194  .1277  .1707      0.0037 0.0045 0.0001 0.0011 0.0002 -.0001
O9    .3690  .5010  .2277      0.0050 0.0050 0.0002 0.0034 -.0002 0.0000
O10   .1468  .2272  .2905      0.0049 0.0039 0.0002 0.0025 0.0000 -.0002
O11   .4608  .1185  .2956      0.0027 0.0034 0.0001 0.0001 0.0001 0.0002
OH12  .2140  .1791  .0375      0.0044 0.0047 0.0002 0.0019 -.0002 -.0002
OH13  .2352  .0814  .2271      0.0050 0.0040 0.0001 0.0025 -.0001 -.0001
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Hyalotekite
Download hom/hyalotekite.pdf
Moore P B, Araki T, Ghose S
Download am/vol67/AM67_1012.pdf
American Mineralogist 67 (1982) 1012-1020
Hyalotekite, a complex lead borosilicate: Its crystal structure and the
lone-pair effect of Pb(II)
_database_code_amcsd 0000880
11.310 10.955 10.317 90.43 90.02 90.16 I-1
atom     x     y     z  occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Pb1  .1543 .1726 .0043 .290 0.0039 0.0124 0.0089 -.0086 -.0012 -.0023
Ba1  .1878 .1924 .0109 .710 0.0467 0.0257 0.0123 0.0182 0.0054 0.0032
Pb2  .8460 .1719 .0046 .291 0.0122 0.0115 0.0100 0.0108 0.0006 -.0017
Ba2  .8097 .1927 .0105 .709 0.0401 0.0232 0.0129 -.0116 -.0067 0.0024
Ca1  .9996 .0031 .2289      0.0095 0.0069 0.0094 0.0011 -.0003 0.0007
Si1  .3172 .4995 .0001 .810 0.0100 0.0156 0.0099 0.0011 -.0010 -.0016
Be   .3172 .4995 .0001 .190 0.0100 0.0156 0.0099 0.0011 -.0010 -.0016
Si2  .1936 .5267 .2482      0.0085 0.0108 0.0145 0.0009 -.0002 -.0004
Si3  .8061 .5274 .2480      0.0100 0.0098 0.0141 0.0017 0.0000 -.0005
Si4  .9994 .3222 .2626      0.0128 0.0086 0.0124 0.0002 -.0011 -.0006
Si5  .0002 .7224 .2825      0.0122 0.0082 0.0104 0.0010 -.0005 -.0005
B    .4999 .3367 .0305      0.0203 0.0115 0.0101 0.0020 0.0010 0.0008
O1   .8845 .6385 .3068      0.0259 0.0205 0.0192 -.0093 -.0009 -.0037
O2   .8833 .4043 .2314      0.0283 0.0249 0.0365 0.0098 -.0015 -.0081
O3   .1159 .4031 .2325      0.0309 0.0214 0.0363 -.0114 0.0058 -.0042
O4   .1158 .6385 .3062      0.0236 0.0193 0.0192 0.0115 -.0015 -.0025
O5   .2328 .5685 .1035      0.0187 0.0152 0.0158 0.0043 0.0004 0.0026
O6   .7666 .5700 .1031      0.0197 0.0172 0.0178 -.0041 -.0028 0.0008
O7   .6078 .4054 .0791      0.0207 0.0179 0.0129 0.0007 -.0009 -.0008
O8   .3935 .4044 .0796      0.0204 0.0192 0.0091 0.0022 0.0002 -.0009
O9   .5020 .2126 .0868      0.0546 0.0164 0.0143 -.0017 -.0012 0.0004
O10  .4994 .6660 .1133      0.0178 0.0071 0.0177 0.0009 -.0004 -.0014
O11  .0007 .7836 .1428      0.0226 0.0165 0.0133 -.0002 -.0018 0.0016
O12  .9988 .2082 .1657      0.0168 0.0121 0.0109 0.0019 -.0004 -.0006
O13  .3020 .5075 .3424      0.0095 0.0204 0.0174 0.0028 0.0004 0.0011
O14  .6973 .5083 .3422      0.0156 0.0202 0.0153 -.0041 0.0013 0.0011
F        0     0     0      0.0267 0.0266 0.0152 0.0026 0.0022 0.0003
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Surinamite
Download hom/surinamite.pdf
Moore P B, Araki T
Download am/vol68/AM68_804.pdf
American Mineralogist 68 (1983) 804-810
Surinamite, ca. Mg3Al4Si3BeO16: its crystal structure and relation to
sapphirine, ca. Mg2.8Al7.2Si1.2O16
_database_code_amcsd 0000907
9.916 11.384 9.631 90 109.3 90 P2/n
atom      x      y      z  occ B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3)
Mg1  .47718 .65733 .25876 .589 0.0072 0.0093 0.0072 -.0011 0.0035 0.0002
Fe1  .47718 .65733 .25876 .411 0.0072 0.0093 0.0072 -.0011 0.0035 0.0002
Al2  .50124 .37756 .26827 .853 0.0060 0.0066 0.0075 -.0003 0.0035 -.0003
Fe2  .50124 .37756 .26827 .147 0.0060 0.0066 0.0075 -.0003 0.0035 -.0003
Al3  .50226 .11446 .25443 .946 0.0054 0.0055 0.0059 -.0001 0.0027 -.0004
Fe3  .50226 .11446 .25443 .054 0.0054 0.0055 0.0059 -.0001 0.0027 -.0004
Al4     .25 .25314    .25      0.0085 0.0108 0.1080      0 0.0050      0
Mg5     .25 .96665    .25 .957 0.0037 0.0063 0.0065      0 0.0027      0
Fe5     .25 .96665    .25 .043 0.0037 0.0063 0.0065      0 0.0027      0
Al6     .75 .51164    .25      0.0064 0.0087 0.0071      0 0.0020      0
Mg7     .75 .25546    .25 .799 0.0046 0.0055 0.0096      0 0.0045      0
Fe7     .75 .25546    .25 .201 0.0046 0.0055 0.0096      0 0.0045      0
Mg8     .75 .97460    .25 .950 0.0038 0.0058 0.0063      0 0.0027      0
Fe8     .75 .97460    .25 .050 0.0038 0.0058 0.0063      0 0.0027      0
Al9       0     .5     .5      0.0048 0.0078 0.0059 -.0002 0.0017 0.0001
Be1  .32307 .75235 .45592 .945 0.0062 0.0063 0.0062 -.0005 0.0022 0.0004
Si1  .32307 .75235 .45592 .055 0.0062 0.0063 0.0062 -.0005 0.0022 0.0004
Si2  .07671 .88380 .44821      0.0073 0.0084 0.0071 0.0000 0.0032 0.0001
Si3  .30678 .50165 .43709      0.0074 0.0096 0.0070 -.0002 0.0029 0.0002
Si4  .56917 .88011 .44754      0.0074 0.0078 0.0066 0.0003 0.0029 -.0001
Al5  .82994 .74462 .45244 .941 0.0051 0.0047 0.0043 0.0003 0.0022 -.0003
O1   .11631 .99878 .37095      0.0072 0.0088 0.0088 -.0001 0.0038 0.0007
O2   .61382 .99424 .37191      0.0079 0.0087 0.0089 0.0005 0.0037 0.0010
O3   .87706 .11366 .37042      0.0073 0.0092 0.0075 -.0002 0.0032 0.0003
O4   .37628 .11562 .37104      0.0073 0.0087 0.0074 -.0002 0.0026 0.0003
O5   .90335 .86355 .38761      0.0070 0.0089 0.0085 -.0003 0.0023 0.0012
O6   .39954 .85556 .38810      0.0071 0.0108 0.0076 -.0011 0.0022 0.0014
O7   .61041 .24671 .36210      0.0073 0.0100 0.0083 -.0007 0.0035 0.0014
O8   .64425 .76573 .39752      0.0080 0.0088 0.0105 0.0002 0.0037 -.0008
O9   .10811 .25065 .35473      0.0072 0.0110 0.0071 -.0001 0.0025 0.0000
O10  .14913 .76935 .40286      0.0087 0.0095 0.0101 0.0002 0.0041 -.0015
O11  .35898 .62573 .39176      0.0091 0.0104 0.0094 -.0010 0.0035 0.0005
O12  .37027 .39285 .36854      0.0084 0.0129 0.0079 -.0001 0.0017 -.0008
O13  .88120 .61981 .37314      0.0072 0.0096 0.0075 0.0000 0.0026 -.0001
O14  .88412 .40015 .35382      0.0077 0.0098 0.0071 -.0008 0.0029 -.0004
O15  .63209 .50572 .37948      0.0085 0.0109 0.0096 0.0011 0.0037 -.0005
O16  .12767 .49848 .38191      0.0090 0.0111 0.0091 -.0004 0.0036 -.0004
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Gainesite
Download hom/gainesite.pdf
Moore P B, Araki T, Steele I M, Swihart G H, Kampf A R
Download am/vol68/AM68_1022.pdf
American Mineralogist 68 (1983) 1022-1028
Gainesite, sodium zirconium beryllophosphate: A new mineral and its crystal
structure
_database_code_amcsd 0000922
6.567 6.567 17.119 90 90 90 *I4_1/amd
0 -.25 .125
atom x     y     z  occ B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3)
Na1  0 .0352 .0352 .135 0.0198 0.0344 0.0021      0      0 0.0067
Na2  0 .6654 .0398 .104 0.0144 0.0585 0.0027      0      0 0.0058
Zr   0   .25  .375      0.0036 0.0036 0.0007      0      0      0
Be   0   .75  .125   .5 0.0154 0.0154 0.0019      0      0      0
P    0 .1760 .1742   .5 0.0035 0.0053 0.0007      0      0 -.0002
O1   0   .25 .2551      0.0107 0.0107 0.0010      0      0      0
O2   0 .5645 .3781      0.0109 0.0037 0.0012      0      0 -.0003
O3   0 .5540 .1826   .5 0.0125 0.0057 0.0016      0      0 0.0002
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Wavellite
Download hom/wavellite.pdf
Araki T, Zoltai T
Download zk/vol127/ZK127_21.pdf
Zeitschrift fur Kristallographie 127 (1968) 21-33
The crystal structure of wavellite
Locality: Montgomery County, Arkansas, USA
_database_code_amcsd 0010659
9.621 17.3630 6.994 90 90 90 Pcmn
atom       x      y      z occ  Biso B(1,1) B(2,2) B(3,3)  B(1,2)  B(1,3)  B(2,3)
Al1   .22384    .25 .12326      .684 .00219 .00052 .00316       0  .00070       0
Al2   .75605 .01638 .14186      .371 .00088 .00045 .00124 -.00002  .00039  .00001
P     .06061 .09221 .10399      .425 .00139 .00051 .00078 -.00005 -.00027 -.00013
O1    .90525 .08349 .06432      .904 .00282 .00102 .00227 -.00021 -.00143  .00052
O2    .08916 .17642 .15555     1.242 .00323 .00081 .00796 -.00053  .00093 -.00084
O3    .10095 .04183 .27355     1.011 .00272 .00122 .00285  .00001  .00056  .00016
O4    .36037 .07246 .42258      .989 .00358 .00098 .00234 -.00010  .00099  .00081
OH1   .27997    .25 .36925      .777 .00210 .00062 .00415       0  .00102       0
OH2   .82173 .01851 .39490     1.045 .00245 .00099 .00530 -.00024 -.00085  .00020
Wat1  .37060 .17055 .09551     2.237 .00438 .00205 .01337  .00057 -.00106 -.00038
Wat2  .64979 .11144 .19740     1.395 .00457 .00133 .00455  .00074  .00042  .00008
Wat31 .81314    .25 .23453  .5 5.575 .01660 .00239 .03935       0  .00309       0
Wat32 .78308    .25 .11326  .5 4.856 .01644 .00147 .03432       0  .00994       0
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Coesite
Download hom/coesite.pdf
Araki T, Zoltai T
Download zk/vol129/ZK129_381.pdf
Zeitschrift fur Kristallographie 129 (1969) 381-387
Refinement of a coesite structure
Locality: synthetic
_database_code_amcsd 0010692
7.173 12.328 7.175 90 120.00 90 C2/c
atom     x     y     z B(1,1) B(2,2) B(3,3)  B(1,2) B(1,3)  B(2,3)
Si1  .3590 .3916 .4274 .00187 .00033 .00125 -.00013 .00050 -.00038
Si2  .4934 .1577 .4596 .00238 .00048 .00276  .00042 .00158 -.00002
O1       0     0     0 .00132 .00074 .00523 -.00011 .00060  .00088
O2      .5 .1172   .25 .00409 .00108 .00574       0 .00083       0
O3   .2670 .1238 .4418 .00434 .00128 .00402  .00079 .00110 -.00009
O4   .1891 .3964 .1755 .00680 .00170 .00204 -.00055 .00153 -.00029
O5   .4807 .2882 .0212 .00460 .00059 .01109 -.00008 .00331 -.00024
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Babingtonite
Download hom/babingtonite.pdf
Araki T, Zoltai T
Download zk/vol135/ZK135_355.pdf
Zeitschrift fur Kristallographie 135 (1972) 355-373
Crystal structure of babingtonite
Locality: Yakuki mine, Japan
_database_code_amcsd 0010730
7.509 11.697 6.719 91.433 93.886 104.255 P-1
atom      x      y      z   occ  Biso
Ca1  .78195 .94185 .14246 .9625  .828
Mn1  .78195 .94185 .14246 .0275  .828
Na1  .78195 .94185 .14246 .0075  .828
K1   .78195 .94185 .14246 .0075  .828
Ca2  .23789 .52034 .30414 .9625  .696
Mn2  .23789 .52034 .30414 .0275  .696
Na2  .23789 .52034 .30414 .0075  .696
K2   .23789 .52034 .30414 .0075  .696
Fe2+ .59363 .64411 .06137  .630  .495
Mn2+ .59363 .64411 .06137  .245  .495
Mg   .59363 .64411 .06137  .130  .495
Fe3+ .04655 .23532 .18443  .985  .560
Al   .04655 .23532 .18443  .005  .560
Si1  .28767 .05351 .34126  .983  .579
Al1  .28767 .05351 .34126  .017  .579
Si2  .46011 .31355 .42474  .983  .522
Al2  .46011 .31355 .42474  .017  .522
Si3  .80613 .44506 .20977  .983  .496
Al3  .80613 .44506 .20977  .017  .496
Si4  .98773 .71336 .30999  .983  .523
Al4  .98773 .71336 .30999  .017  .523
Si5  .32721 .83592 .10650  .983  .582
Al5  .32721 .83592 .10650  .017  .582
OH1  .19767 .98774 .53409       1.059
O2   .13003 .08047 .18484        .700
O3   .43302 .17111 .43607        .887
O4   .31691 .33841 .24601        .718
O5   .55045 .62029 .36622        .740
O6   .67737 .37087 .37284        .754
O7   .96850 .38455 .15858        .751
O8   .67837 .47453 .02701        .687
O9   .92555 .56897 .33717        .687
O10  .87215 .75533 .12528        .755
O11  .02110 .22100 .47837        .892
O12  .20394 .73700 .24969        .773
O13  .50958 .79949 .05626        .889
O14  .80576 .14201 .08167        .814
O15  .39447 .96755 .22562        .908
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Ca3Mn2Si4O14
 
Moore P B, Araki T
Download zk/vol150/ZK150_287.pdf
Zeitschrift fur Kristallographie 150 (1979) 287-297
Crystal structure of synthetic Ca3Mn2O2[Si4O12]
Note: stable only at P greater than 1.3 GPa
_database_code_amcsd 0010816
14.263 7.620 10.025 90 93.27 90 I2/c
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 .33998    .25 1.02 .00184 .00391 .00171       0  .00069       0
Ca2  .19855 .03078 .23912  .72 .00096 .00315 .00163 -.00030  .00020 -.00028
Mn1       0      0      0  .45 .00064 .00215 .00084  .00005  .00011  .00013
Mn2       0 .78757    .25  .53 .00076 .00233 .00109       0 -.00013       0
Si1  .32307 .21004 .98037  .49 .00071 .00206 .00101  .00000  .00000  .00000
Si2  .37343 .16181 .52021  .51 .00069 .00226 .00112 -.00002  .00007  .00006
O1   .33375 .00688 .92714  .78 .00138 .00262 .00149  .00030 -.00034 -.00012
O2   .27879 .22938 .59499  .76 .00075 .00463 .00151  .00027  .00000  .00018
O3   .31786 .21005 .13822  .79 .00138 .00329 .00121 -.00015  .00024 -.00003
O4   .44706 .09704 .63703  .72 .00116 .00241 .00159 -.00005 -.00039  .00005
O5   .10262 .16276 .58584  .71 .00097 .00278 .00186 -.00035  .00027 -.00003
O6   .08675 .20621 .08829  .72 .00115 .00278 .00141 -.00017  .00005  .00012
O7   .06569 .03690 .84803  .78 .00101 .00428 .00135  .00051  .00034  .00081
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Phosphoferrite
Download hom/phosphoferrite.pdf
Moore P B, Araki T
 
Inorganic Chemistry 15 (1976) 316-321
A mixed-valence solid-solution series: Crystal structures of phosphoferrite,
Fe3(H2O)3[PO4]2, and kryzhanovskite, Fe3(OH)3[PO4]2
Locality: synthetic
_database_code_amcsd 0012680
9.460 10.024 8.670 90 90 90 Pbna
atom       x      y      z Biso B(1,1) B(2,2) B(3,3)  B(1,2)  B(1,3)  B(2,3)
Fe1        0      0      0  .72 .00249 .00149 .00226 -.00026 -.00074 -.00002
Fe2   .06348 .09782 .63668  .70 .00214 .00173 .00213  .00050 -.00001  .00019
P     .20288 .10670 .29122  .50 .00122 .00134 .00179 -.00008 -.00005  .00006
O1    .21539 .25627 .33460  .81 .00204 .00143 .00376 -.00002  .00007  .00046
O2    .10316 .03661 .40657  .80 .00203 .00246 .00231 -.00068 -.00033  .00015
O3    .35040 .04224 .29614  .85 .00154 .00229 .00358  .00061 -.00007  .00035
O4    .14429 .09993 .12530  .90 .00268 .00289 .00197 -.00056 -.00043 -.00019
OW1  -.08684    .25     .5 1.49 .00442 .00305 .00553       0       0  .00084
OW2  -.02832 .32797 .14766  .82 .00224 .00166 .00331 -.00031 -.00010 -.00004
H1     -.134   .200   .446
H2a    -.100   .310   .156
H2b     .023   .268   .133
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Kryzhanovskite
Download hom/kryzhanovskite.pdf
Moore P B, Araki T
 
Inorganic Chemistry 15 (1976) 316-321
A mixed-valence solid-solution series: Crystal structures of phosphoferrite,
Fe3(H2O)3[PO4]2, and kryzhanovskite, Fe3(OH)3[PO4]2
Note: this sample was synthesized by heating phosphoferrite in air
Locality: synthetic
_database_code_amcsd 0012681
9.518 9.749 8.031 90 90 90 Pbna
atom       x      y      z Biso B(1,1) B(2,2) B(3,3)  B(1,2)  B(1,3)  B(2,3)
Fe1        0      0      0  .71 .00059 .00247 .00378 -.00013 -.00048  .00035
Fe2   .04838 .11378 .63693  .69 .00078 .00212 .00376  .00035  .00021  .00025
P     .20925 .10570 .28596  .52 .00036 .00179 .00335  .00003 -.00001  .00006
O1    .21008 .25961 .33188  .71 .00026 .00159 .00555  .00022 -.00001  .00049
O2    .11247 .02965 .41434  .69 .00070 .00213 .00389 -.00034 -.00054  .00010
O3    .35969 .04537 .29859  .76 .00043 .00266 .00428  .00037  .00004 -.00013
O4    .15816 .08792 .10917  .86 .00093 .00345 .00364 -.00032 -.00061 -.00025
Oh1  -.05246    .25     .5  .93 .00118 .00282 .00501       0       0 -.00056
Oh2  -.02974 .34471 .15037  .78 .00088 .00259 .00405 -.00035 -.00043  .00013
H1     -.163    .25     .5
H2a    -.131   .311   .158
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Mitridatite
Download hom/mitridatite.pdf
Moore P B, Araki T
 
Inorganic Chemistry 16 (1977) 1096-1106
Mitridatite, Ca6(H2O)6[FeIII9O6(PO4)9]*3H2O.
A noteworthy octahedral sheet structure
Locality: White Elephant pegmatite, Custer, South Dakota, USA
_database_code_amcsd 0012683
17.5530 19.3540 11.248 90 95.84 90 Aa
atom     x      y     z Biso
Fe1  .2500 .46266 .5000  .60
Fe2  .2465 .20013 .2917  .58
Fe3  .2468 .22755 .7935  .60
Fe4  .2434 .04173 .2716  .60
Fe5  .2456 .05241 .7703  .62
Fe6  .2487 .37474 .2725  .69
Fe7  .2517 .38608 .7719  .65
Fe8  .2504 .29595 .0397  .64
Fe9  .2401 .12921 .5377  .60
Ca1  .5807  .0376 .8212  .97
Ca2  .5820  .1717 .3670  .78
Ca3  .5762  .3737 .8394  .91
Ca4  .4155  .2880 .2319  .88
Ca5  .4157  .4858 .6851 1.09
Ca6  .4125  .1551 .7090  .95
P1   .1052  .2863 .1836  .53
O1   .0198  .2852 .1686 1.17
O2   .1369  .2206 .2533  .97
O3   .1382  .3498 .2549  .95
O4   .1401  .2863 .0616  .58
P2   .1054  .4618 .6459  .61
O5   .0191  .4578 .6282 1.06
O6   .1351  .5279 .7148  .81
O7   .1390  .3988 .7194  .81
O8   .1398  .4613 .5235 1.02
P3   .1018  .1440 .6894  .56
O9   .0162  .1466 .6800 1.17
O10  .1371  .2082 .7602 1.02
O11  .1326  .0775 .7547  .98
O12  .1312  .1444 .5626 1.14
P4   .3932  .4660 .3548  .57
O13  .4792  .4691 .3607  .74
O14  .3629  .3976 .2918  .75
O15  .3584  .5290 .2855  .75
O16  .3654  .4667 .4820  .72
P5   .3889  .1192 .3965  .58
O17  .4739  .1166 .4165  .95
O18  .3602  .1863 .3271  .66
O19  .3568  .0559 .3205  .88
O20  .3542  .1186 .5190  .87
P6   .3943  .3085 .8955  .57
O21  .4811  .3098 .9072  .82
O22  .3628  .2430 .8255  .83
O23  .3626  .3736 .8265  .95
O24  .3638  .3075 .0209  .77
P7   .2067  .4590 .0165  .56
O25  .1230  .4449 .9905 1.45
O26  .2489  .3993 .0927  .34
O27  .2286  .5276 .0880  .99
O28  .2453  .4637 .8979  .60
P8   .2871  .1280 .0370  .57
O29  .3720  .1190 .0593 1.41
O30  .2501  .0688 .9587 1.15
O31  .2579  .1954 .9751  .77
O32  .2472  .1265 .1557  .82
P9   .2876  .2942 .5364  .60
O33  .3724  .2845 .5560 1.45
O34  .2595  .3581 .4598  .62
O35  .2478  .2303 .4726  .94
O36  .2515  .3014 .6550  .98
O37  .2137  .1142 .3709  .59
O38  .2726  .1452 .7107  .82
O39  .2771  .2827 .2143  .68
O40  .2205  .3137 .8757  .47
O41  .2191  .4639 .3250  .51
O42  .2773  .4650 .6680  .81
Wat1 .4990  .2693 .4121 1.35
Wat2 .4856  .3789 .6597 1.84
Wat3 .4981  .0616 .6505 1.14
Wat4 .4926  .1928 .1842 1.49
Wat5 .5022  .4707 .8748 1.17
Wat6 .4891  .1222 .8916 1.81
Wat7 .4275  .4509 .0628 1.64
Wat8 .5775  .3798 .4874 2.18
Wat9 .5812  .2132 .0080 2.39
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Mitridatite
Download hom/mitridatite.pdf
Moore P B, Araki T
Download mm/vol41/MM41_527.pdf
Mineralogical Magazine 41 (1977) 527-528
Mitridatite - a remarkable octahedral sheet structure
Loclaity: White Elephant pegmatite, Custer, South Dakota, USA
_database_code_amcsd 0014469
17.53 19.35 11.25 90 95.92 90 Aa
atom     x    y    z
Ca1   .084 .466 .299
Ca2   .084 .312 .842
Ca3   .080 .138 .343
Ca4   .419 .288 .208
Ca5   .418 .496 .664
Ca6   .415 .156 .679
Fe1   .253 .460 .489
Fe2   .247 .037 .246
Fe3   .248 .055 .745
Fe4   .250 .200 .268
Fe5   .249 .221 .768
Fe6   .251 .373 .250
Fe7   .255 .382 .754
Fe8   .254 .295 .021
Fe9   .244 .131 .523
P1    .108 .283 .160
P2    .106 .458 .634
P3    .104 .144 .667
P4    .396 .462 .337
P5    .391 .121 .382
P6    .396 .303 .880
P7    .214 .457 .999
P8    .289 .126 .017
P9    .290 .292 .519
O1    .024 .282 .140
O2    .136 .232 .229
O3    .137 .347 .235
O4    .136 .285 .047
O5    .020 .455 .627
O6    .141 .467 .506
O7    .137 .395 .693
O8    .140 .030 .198
O9    .013 .140 .640
O10   .136 .205 .733
O11   .133 .080 .730
O12   .131 .149 .545
O13   .486 .472 .351
O14   .364 .393 .260
O15   .359 .458 .477
O16   .358 .035 .767
O17   .486 .128 .401
O18   .354 .058 .301
O19   .355 .118 .496
O20   .364 .181 .310
O21   .484 .302 .900
O22   .366 .373 .810
O23   .363 .236 .794
O24   .367 .301 .022
O25   .378 .116 .046
O26   .250 .068 .946
O27   .262 .194 .953
O28   .253 .123 .147
O29   .379 .287 .543
O30   .262 .360 .438
O31   .254 .232 .444
O32   .256 .296 .630
O33   .131 .448 .975
O34   .250 .462 .876
O35   .238 .032 .563
O36   .262 .398 .074
O37   .217 .118 .360
O38   .276 .143 .686
O39   .282 .283 .184
O40   .221 .314 .860
O41   .222 .468 .311
O42   .280 .459 .666
Wat43 .493 .261 .405
Wat44 .493 .388 .656
Wat45 .497 .064 .643
Wat46 .497 .194 .182
Wat47 .506 .474 .868
Wat48 .486 .127 .894
Wat49 .426 .455 .055
Wat50 .574 .373 .483
Wat51 .572 .217 .018
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Landesite
Download hom/landesite.pdf
Moore P B, Araki T, Kampf A R
Download mm/vol43/MM43_789.pdf
Mineralogical Magazine 43 (1980) 789-795
Nomenclature of the phosphoferrite structure type:
refinements of landesite and kryzhanovskite
_database_code_amcsd 0014472
9.458 10.185 8.543 90 90 90 Pbna
atom        x      y      z Biso B(1,1) B(2,2) B(3,3)  B(1,2)  B(1,3)  B(2,3)
Mn2+M2 .06251 .10100 .63964 1.31 .00328 .00334 .00474 -.00173 -.00009  .00041
Fe3+M1      0      0      0 1.13 .00261 .00248 .00491 -.00021 -.00044 -.00016
P      .20733 .10506 .29235  .75 .00121 .00183 .00358 -.00021  .00030 -.00008
O1      .2155  .2526  .3294 1.11 .00235 .00175 .00612  .00026  .00022  .00004
O2      .1051  .0378  .4074 1.05 .00165 .00291 .00464 -.00069  .00105  .00036
O3      .3566  .0444  .3087 1.41 .00168 .00286 .00841  .00061  .00126  .00012
O4      .1585  .0878  .1227 2.06 .00499 .00778 .00382 -.00306  .00038 -.00080
Wat1   -.0945    .25     .5 1.85 .00555 .00370 .00700       0       0 -.00099
Wat2   -.0293  .3322  .1363 1.44 .00217 .00349 .00716 -.00057 -.00014 -.00101
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Kryzhanovskite
Download hom/kryzhanovskite.pdf
Moore P B, Araki T, Kampf A R
Download mm/vol43/MM43_789.pdf
Mineralogical Magazine 43 (1980) 789-795
Nomenclature of the phosphoferrite structure type:
refinements of landesite and kryzhanovskite
Locality: co-type sample from Ak-Kezen pegmatite, Belogorskii, Eastern Kazakhstan
_database_code_amcsd 0014473
9.450 10.013 8.179 90 90 90 Pbna
atom        x      y      z occ Biso B(1,1) B(2,2) B(3,3)  B(1,2)  B(1,3)  B(2,3)
Mn2+M2 .05105 .11205 .63602  .5 1.40 .00419 .00310 .00543 -.00161 -.00066 -.00047
Fe3+M2 .05105 .11205 .63602  .5 1.40 .00419 .00310 .00543 -.00161 -.00066 -.00047
Fe3+M1      0      0      0     1.16 .00200 .00349 .00508 -.00039 -.00044 -.00048
P      .20931 .10344 .28853      .62 .00109 .00122 .00370 -.00005  .00011  .00014
O1      .2131  .2541  .3291      .99 .00250 .00127 .00588 -.00029 -.00020 -.00020
O2      .1119  .0320  .4128      .97 .00146 .00205 .00585 -.00030  .00088  .00108
O3      .3614  .0446  .3033     1.09 .00115 .00286 .00641  .00064  .00049  .00112
O4      .1573  .0840  .1148     1.15 .00231 .00357 .00443 -.00077  -.0002 -.00146
Wat1   -.0672    .25     .5     1.68 .00727 .00196 .00615       0       0  .00013
Wat2   -.0303  .3389  .1358     1.26 .00147 .00243 .00856 -.00053 -.00043  .00149
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Wightmanite
Download hom/wightmanite.pdf
Moore P B, Araki T
 
Nature Physical Science 236 (1972) 25-26
Wightmanite, Mg5(O)(OH)5(BO3)*nH2O, a natural drainpipe
Locality: Crestmore, California, USA
_database_code_amcsd 0014684
13.46 3.1 18.17 90 91.6 90 I2/m
atom     x   y     z  occ Biso
Mg1  .8921   0 .4738       .53
Mg2  .8424   0 .0229       .73
Mg3  .1539   0 .2323       .67
Mg4  .4500   0 .1129       .74
Mg5  .4735   0 .4182       .48
B    .2468   0 .3925       .81
O1       0   0     0       1.1
O2      .5   0     0      1.24
O3   .3257   0 .4429       .81
O4   .1508   0 .4178       .79
O5   .2636   0 .3176       .66
OH1  .0429   0 .1539       1.1
OH2  .4149   0 .2183       .63
OH3  .6988   0 .0544      1.02
OH4  .9525   0 .3732       .88
OH5  .6209   0 .4082       .91
Wat1  .688   0  .247 .625  5.6
Wat2  .827   0  .240 .475  4.5
Wat3  .769 .14  .248  .15  2.6
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Johachidolite
Download hom/johachidolite.pdf
Moore P B, Araki T
 
Nature Physical Science 240 (1972) 63-65
Johachidolite, CaAl[B3O7], a borate with very dense atomic structure
Locality: Johachido, North Korea
_database_code_amcsd 0014687
7.970 11.722 4.374 90 90 90 Cmma
atom     x     y      z Biso
Ca     .25   .25      0  .78
Al       0     0      0  .50
B1     .25     0     .5  .50
B2       0 .1365  .4571  .60
O1       0   .25  .3289  .57
O2       0 .1311 -.2231  .61
O3   .1466 .0731  .2990  .56
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Bahianite
Download hom/bahianite.pdf
Moore P B, Araki T
 
Neues Jahrbuch fur Mineralogie, Abhandlungen 126 (1976) 113-125
Bahianite, Al5Sb3O14(O,OH)2, a novel hexagonal close-packed oxide structure
Locality: Serra de Mangabeira, Bahia, Brazil
_database_code_amcsd 0014703
9.406 11.541 4.410 90 90.94 90 C2/m
atom      x      y      z occ B(1,1) B(2,2) B(3,3)  B(1,2)  B(1,3)  B(2,3)
Sb1       0      0      0  .9 .00091 .00022 .00150       0 -.00041       0
Fe1       0      0      0  .1 .00091 .00022 .00150       0 -.00041       0
Sb2       0 .26881      0     .00100 .00039 .00149       0 -.00047       0
Al1       0     .5     .5     .00143 .00079 .00283       0 -.00062       0
Al2  .23644 .13003 .49087 .94 .00202 .00054 .00564 -.00005 -.00051  .00007
Fe2  .23644 .13003 .49087 .06 .00202 .00054 .00564 -.00005 -.00051  .00007
O1    .1571      0  .2896     .00216 .00020 .00679       0 -.00196       0
O2    .3291      0 -.2905     .00152 .00078 .00232       0 -.00009       0
O3    .0881  .1308 -.2169     .00168 .00011 .00444 -.00004  .00028 -.00028
O4    .1640  .2557  .2798     .00161 .00037 .00400  .00007 -.00129  .00057
O5    .4078  .1144  .2487     .00200 .00039 .00572  .00006 -.00050  .00086
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Derbylite
Download hom/derbylite.pdf
Moore P B, Araki T
 
Neues Jahrbuch fur Mineralogie, Abhandlungen 126 (1976) 292-303
Derbylite, Fe3+4Ti4+3Sb3+O13(OH), a novel close-packed oxide structure
Locality: Ouro Preto, Minas Gerias, Brazil
_database_code_amcsd 0014704
7.160 14.347 4.970 90 104.61 90 P2_1/m
atom        x       y      z occ Biso
Fe3+M2 .50703  .12966 .24701      .66
Ti4+M3 .80760  .05875 .86895 .57  .64
Fe3+M3 .80760  .05875 .86895 .43  .64
Fe3+M4 .81866 -.06483 .37565 .57  .65
Ti4+M4 .81866 -.06483 .37565 .43  .65
Ti4+M1 .49422     .25 .74515      .70
Sb3+   .07653     .25 .05329      .56
O1      .3516     .25  .0252      .73
O2      .6780  -.0462 -.0114      .59
O3      .6608   .1523 -.0334      .71
O4      .0006   .1499  .7645      .68
O5      .0004   .0375  .2508      .55
O6      .6807   .0438  .4869      .59
O7      .3356   .1528  .5157      .70
OH8     .6408     .25  .4657      .56
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Katoptrite
Download hom/katoptrite.pdf
Moore P B, Araki T, Brunton G D
 
Neues Jahrbuch fur Mineralogie, Abhandlungen 127 (1976) 47-61
Catoptrite, (Mn2+5Sb5+2)VI(Mn2+8Al4Si2)IVO28,
a novel close-packed oxide sheet structure
Locality: Langban, Sweden
_database_code_amcsd 0014705
5.617 23.02 9.079 90 101.38 90 C2/m
atom     x     y     z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3)
Mn1      0     0     0  .0166  .0006 .00048      0      0      0
Mn2      0 .2867     0  .0060  .0007  .0138      0  .0041      0
Mn3      0 .4271     0  .0140  .0008  .0047      0  .0011      0
Sb       0 .1418     0  .0048  .0005  .0039      0  .0011      0
Mn4  .7840 .1436 .3630  .0122  .0009  .0055  .0000  .0015  .0002
Mn5  .2778 .0698 .3447  .0125  .0005   .053  -.001  .0010 -.0003
Al   .2739 .2143 .3341  .0121  .0013  .0109  .0000  .0081 -.0002
Si   .7702     0 .3210  .0186  .0004  .0035      0  .0007      0
O1   .6935     0 .1239  .0102  .0010  .0067      0  .0024      0
O2   .1993 .0758 .1155  .0164  .0013  .0049 -.0021  .0019 -.0002
O3   .7320 .1418 .1196  .0146  .0011  .0045 -.0001 -.0008  .0001
O4   .1896 .2091 .1173  .0136  .0009  .0049 -.0008 -.0007 -.0003
O5   .0667     0 .3527  .0320  .0016  .0058      0 .00001      0
O6   .6476 .0613 .3794  .0195  .0019  .0095  .0001  .0040 -.0001
O7    .599 .2216 .3654  .0347  .0010  .0140 -.0010  .0075 -.0001
O8   .1607 .1486 .3961  .0208  .0013  .0075  .0003  .0013 -.0008
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Angelellite
Download hom/angelellite.pdf
Moore P B, Araki T
 
Neues Jahrbuch fur Mineralogie, Abhandlungen 132 (1978) 91-100
Angelellite, Fe4O3(AsO4)2: a novel cubic close-packed oxide structure
_database_code_amcsd 0014707
6.461 6.594 5.036 106.21 98.35 108.86 P-1
atom      x      y      z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3)
Fel   .7555  .0288  .0974 .00486 .00581 .00742 .00277 .00211 .00236
Fe2   .3742  .7483  .3453 .00553 .00431 .00747 .00210 .00203 .00188
As   .81657 .60782 .33668 .00444 .00381 .00734 .00201 .00138 .00168
O1    .6569  .7362  .2109 .00564 .00582 .01093 .00416 .00276 .00458
O2    .0911  .7898  .4633 .00382 .00658 .00946 .00224 .00142 .00268
O3    .7250  .5429  .6065 .00792 .00506 .01193 .00260 .00507 .00419
O4    .7939  .3705  .0744 .00704 .00475 .00726 .00294 .00217 .00103
O5        0      0      0 .00519 .00948 .01389 .00290 .00386 .00368
O6    .4707  .0454  .2620 .00569 .00402 .00724 .00174 .00032 .00141
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Dumortierite
Download hom/dumortierite.pdf
Moore P B, Araki T
 
Neues Jahrbuch fur Mineralogie, Abhandlungen 132 (1978) 231-241
Dumortierite, Si3B[Al6.75[]0.25O17.25(OH)0.75]: a detailed structure analysis
Locality: Saharina, Madagascar
_database_code_amcsd 0019939
11.828 20.243 4.7001 90 90 90 Pmcn
atom      x      y     z occ B(1,1) B(2,2) B(3,3)  B(1,2)  B(1,3)  B(2,3)
All     .75 .24995 .3953 .75 .00078 .00026 .04312       0       0  .00041
Al2  .61033 .47248 .5584     .00039 .00012 .00236 -.00001       0 -.00004
Al3  .49098 .43097  0602     .00051 .00014 .00247 -.00001  .00002 -.00002
Al4  .35848 .28895  0580     .00061 .00020 .00460  .00010 -.00009 -.00019
Si1     .75 .40559  0875     .00073 .00046 .00412       0       0 -.00002
Si2  .52444 .32817 .5877     .00120 .00030 .00456 -.00011  .00000  .00002
B       .25 .41617 .2256     .00113 .00034 .00298       0       0  .00002
O1      .75 .45385 .3744     .00076 .00042 .00490       0       0 -.00010
O2      .75 .32625 .1513 .75 .00212 .00050 .00802       0       0  .00076
OH2     .75 .32625 .1513 .25 .00212 .00050 .00802       0       0  .00076
O3   .63935 .42436 .8941     .00079 .00035 .00508  .00002  .00002  .00006
O4   .43599 .28250 .3985     .00117 .00027 .00544 -.00007 -.00006  .00010
O5   .55011 .39346 .3932     .00103 .00026 .00494 -.00006 -.00012  .00010
O6   .45414 .35017 .8792     .00121 .00029 .00557 -.00012 -.00003 -.00018
O7   .63922 .28679 .6502 .75 .00174 .00058 .00885  .00012 -.00077  .00044
OH7  .63922 .28679 .6502 .25 .00174 .00058 .00885  .00012 -.00077  .00044
O8      .25 .35087 .1643     .00089 .00032 .00824       0       0 -.00034
O9   .35086 .44798 .2543     .00104 .00031 .00474  .00000  .00025 -.00034
O10     .25 .27218 .7610     .00115 .00055 .00322       0       0 -.00017
O11  .46651 .48802   .75     .00086 .00027 .00219  .00000 -.00007 -.00002
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Total number of retrieved datasets: 59
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