American Mineralogist Crystal Structure Database

82 matching records for this search.

Pararammelsbergite
Download hom/pararammelsbergite.pdf
Fleet M E
Download am/vol57/AM57_1.pdf
American Mineralogist 57 (1972) 1-9
The crystal structure of pararammelsbergite (NiAs2)
_database_code_amcsd 0000267
5.753 5.799 11.407 90 90 90 Pbca
atom     x     y     z  B(1,1)  B(2,2)  B(3,3) B(1,2) B(1,3) B(2,3)
Ni   .9970 .1755 .3717 .002946 .000595 .000231      0      0      0
As1  .1196 .0547 .1809 .003475 .000446 .000346      0      0      0
As2  .3664 .3084 .4308 .004230 .000743 .000403      0      0      0
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Maucherite
Download hom/maucherite.pdf
Fleet M E
Download am/vol58/AM58_203.pdf
American Mineralogist 58 (1973) 203-210
The crystal structure of maucherite (Ni11As8)
_database_code_amcsd 0000306
6.8724 6.8724 21.821 90 90 90 P4_12_12
atom    x    y     z Biso
Ni1  .125 .373 .2686  .66
Ni2  .375 .375     0  .43
Ni3  .120 .569 .1734  .35
Ni4  .608 .562 .1710  .35
Ni5  .372 .683 .0805  .35
Ni6  .871 .690 .0770  .35
As1  .120 .120     0  .43
As2  .635 .635     0  .43
As3  .635 .129 .0004  .43
As4  .877 .382  .125  .32
As5  .121 .869 .1289  .32
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Parkerite
Download hom/parkerite.pdf
Fleet M E
Download am/vol58/AM58_435.pdf
American Mineralogist 58 (1973) 435-439
The crystal structure of parkerite (Ni3Bi2S2)
_database_code_amcsd 0000318
5.545 5.731 4.052 90 90 90 Pmam
atom   x     y  z occ Biso  B(1,1)  B(2,2)  B(3,3) B(1,2) B(1,3) B(2,3)
Ni1  .00     0 .5     0.92
Ni2  .25  .204  0  .5 0.92
Bi   .25 .7423  0          .006423 .008601 .015836      0      0      0
S    .25  .256 .5          .009757 .057849 .062429      0      0      0
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Heazlewoodite
Download hom/heazlewoodite.pdf
Fleet M E
Download am/vol62/AM62_341.pdf
American Mineralogist 62 (1977) 341-345
The crystal structure of heazlewoodite, and metallic bonds in sulfide minerals
_database_code_amcsd 0000575
4.0821 4.0821 4.0821 89.475 89.475 89.475 R32
atom    x    y     z Biso
Ni     .5 .247 -.247 1.13
S    .255 .255  .255  .05
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Deerite
Download hom/deerite.pdf
Fleet M E
Download am/vol62/AM62_990.pdf
American Mineralogist 62 (1977) 990-998
The crystal structure of deerite
Note: sample is from a riebeckite-deerite-garnet schist
near Panoche, San Benito County, California, USA
_database_code_amcsd 0000599
10.786 18.880 9.564 90 107.45 90 P2_1/a
atom     x     y     z Biso
Fe1  .3209 .1756 .0238  1.1
Fe2  .3209 .1756 .3572  1.1
Fe3  .3209 .1756 .6905  1.1
Fe4  .1669 .3042 .1388  1.1
Fe5  .1669 .3042 .4722  1.1
Fe6  .1669 .3042 .8055  1.1
Fe7  .0443 .4290 .2654  1.0
Fe8  .0443 .4290 .5987  1.0
Fe9  .0443 .4290 .9321  1.0
Si1   .258 .5325  .170  1.4
Si2   .258 .5325  .836  1.4
Si3   .362 .4156  .371  1.1
Si4   .362 .4156  .705  1.1
Si5   .486 .3057  .245  1.6
Si6   .486 .3057  .911  1.6
O1    .253  .118  .164  1.2
OH2   .253  .118  .497  1.2
O3    .253  .118  .830  1.2
O4    .132  .230  .298  1.2
OH5   .132  .230  .631  1.2
O6    .132  .230  .964  1.2
O7    .492  .135  .080  1.1
O8    .492  .135  .414  1.1
O9    .492  .135  .747  1.1
O10   .356  .250  .203  1.9
OH11  .356  .250  .536  1.9
O12   .356  .250  .870  1.9
O13   .222  .374  .323  1.1
O14   .222  .374  .656  1.1
OH15  .222  .374  .990  1.1
O16   .110  .498  .122  1.0
OH17  .110  .498  .455  1.0
O18   .110  .498  .788  1.0
O19   .471  .343  .083
O20   .477  .375  .346
O21   .466  .368  .801
O22   .414  .432  .551
O23   .354  .491  .775
O24   .356  .493  .303
O25   .321  .516  .023
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NaAlGe3O8
 
Fleet M E
Download am/vol76/AM76_92.pdf
American Mineralogist 76 (1991) 92-99
Structures of low gallium albite (NaGaSi3O8) and intermediate germanium albite
(NaAlGe3O8): Tetrahedral-site ordering in sodium feldspar
Locality: synthetic
_database_code_amcsd 0001342
8.419 13.298 7.354 94.49 116.25 90.88 C-1
atom      x      y      z  occ B(1,1) B(2,2) B(3,3)  B(1,2)  B(1,3)  B(2,3)
Ge1o .01066 .15782 .21137 .726 .00352 .00091 .00394 -.00020  .00182  .00006
Al1o .01066 .15782 .21137 .274 .00352 .00091 .00394 -.00020  .00182  .00006
Ge1m .00205 .81213 .22968 .625 .00370 .00101 .00383  .00053  .00157  .00017
Al1m .00205 .81213 .22968 .375 .00370 .00101 .00383  .00053  .00157  .00017
Ge2o .68829 .10494 .31238 .815 .00304 .00069 .00574  .00000  .00157  .00012
Al2o .68829 .10494 .31238 .185 .00304 .00069 .00574  .00000  .00157  .00012
Ge2m .67675  .8744 .35631 .834 .00343 .00084 .00557  .00020  .00167  .00037
Al2m .67675  .8744 .35631 .166 .00343 .00084 .00557  .00020  .00167  .00037
Na    .2732  .0187 .12118      .00717 .01761 .03897  .00441 -.00258 -.02088
OA1   .0105  .1281  .9783      .01144 .00156 .00539  .00068  .00480  .00052
OA2   .5758  .9865  .2713      .00317 .00061 .00858  .00003  .00111  .00092
OBo   .8202  .0920  .1839      .00660 .00173 .01525 -.00168  .00732 -.00193
OBm   .8080  .8363  .2443      .00721 .00400 .01925  .00155  .00889  .00063
OCo   .0033  .2837  .2875      .00576 .00094 .01119 -.00055  .00429  .00035
OCm   .0152  .6822  .1971      .00603 .00110 .00876  .00095  .00020 -.00020
ODo   .2042  .1058  .3795      .00629 .00204 .00597  .00120  .00046  .00032
ODm   .1914  .8645  .4323      .00840 .00273 .00771 -.00088 -.00116 -.00029
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NaGaSi3O8
 
Fleet M E
Download am/vol76/AM76_92.pdf
American Mineralogist 76 (1991) 92-99
Structures of low gallium albite (NaGaSi3O8) and intermediate germanium albite
(NaAlGe3O8): Tetrahedral-site ordering in sodium feldspar
Locality: synthetic
_database_code_amcsd 0001343
8.161 12.851 7.191 94.39 116.52 87.38 C-1
atom      x      y      z  occ B(1,1) B(2,2) B(3,3)  B(1,2)  B(1,3)  B(2,3)
Ga1o .00922 .16994 .20489 .935 .00431 .00105 .00339 -.00056  .00181 -.00003
Si1o .00922 .16994 .20489 .065 .00431 .00105 .00339 -.00056  .00181 -.00003
Si1m  .0013  .8197  .2414 .984 .00366 .00093 .00291 -.00003  .00160  .00015
Ga1m  .0013  .8197  .2414 .016 .00366 .00093 .00291 -.00003  .00160  .00015
Si2o  .6929  .1098  .3118 .975 .00333 .00079 .00382 -.00043  .00123 -.00003
Ga2o  .6929  .1098  .3118 .025 .00333 .00079 .00382 -.00043  .00123 -.00003
Si2m  .6782  .8826  .3618 .975 .00333 .00090 .00382 -.00019  .00133  .00018
Ga2m  .6782  .8826  .3618 .025 .00333 .00090 .00382 -.00019  .00133  .00018
Na    .2689  .9877  .1484      .00717 .00664 .01673 -.00158  .00405 -.00665
OA1   .0092  .1280  .9581      .00961 .00165 .00547 -.00035  .00453  .00033
OA2   .5921  .9980  .2809      .00455 .00096 .00667 -.00029  .00149  .00064
OBo   .8082  .1049  .1810      .00619 .00201 .00837 -.00131  .00427 -.00085
OBm   .8174  .8454  .2648      .00600 .00221 .01116  .00032  .00512 -.00006
OCo   .0042  .3072  .2711      .00530 .00149 .00831 -.00091  .00267 -.00030
OCm   .0280  .6940  .2288      .00572 .00126 .00655  .00011  .00192 -.00015
ODo   .2153  .1073  .3878      .00675 .00160 .00467  .00005  .00080  .00012
ODm   .1779  .8678  .4423      .00652 .00184 .00637 -.00096 -.00021  .00000
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Titanite
Download hom/titanite.pdf
Hawthorne F C, Groat L A, Raudsepp M, Ball N A, Kimata M, Spike F D, Gaba R,
Halden N M, Lumpkin G R, Ewing R C, Greegor R B, Lytle F W, Ercit T S,
Rossman G R, Wicks F J, Ramik R A, Sherriff B L, Fleet M E, McCammon C A
Download am/vol76/AM76_370.pdf
American Mineralogist 76 (1991) 370-396
Alpha-decay damage in titanite
sample M28658 natural from Maevatanana, Malagasy Republic
_database_code_amcsd 0001353
6.549 8.695 7.060 90 113.87 90 C2/c
atom     x     y     z U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Ca       0 .1677   .75  .0072  .0071  .0254      0 -.0005      0
Ti       0    .5     0  .0047  .0081  .0178 -.0002  .0017  .0045
Si       0 .1828   .25  .0042  .0059  .0070      0  .0019      0
O1       0 .5714   .25  .0118  .0083  .0082      0  .0055      0
O2   .1855 .0663 .4102  .0057  .0090  .0110  .0007  .0020  .0017
O3   .1025 .2893 .1185  .0068  .0088  .0098  .0001  .0037  .0008
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Titanite
Download hom/titanite.pdf
Hawthorne F C, Groat L A, Raudsepp M, Ball N A, Kimata M, Spike F D, Gaba R,
Halden N M, Lumpkin G R, Ewing R C, Greegor R B, Lytle F W, Ercit T S,
Rossman G R, Wicks F J, Ramik R A, Sherriff B L, Fleet M E, McCammon C A
Download am/vol76/AM76_370.pdf
American Mineralogist 76 (1991) 370-396
Alpha-decay damage in titanite
sample M28658 annealed at 1090 C, from Maevatanana, Malagasy Republic
_database_code_amcsd 0001354
6.539 8.692 7.037 90 113.79 90 C2/c
atom     x     y     z U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Ca       0 .1681   .75  .0070  .0055  .0233      0 -.0010      0
Ti       0    .5     0  .0048  .0059  .0145  .0001  .0018  .0047
Si       0 .1830   .25  .0046  .0034  .0055      0  .0017      0
O1       0 .5706   .25  .0145  .0071  .0058      0  .0056      0
O2   .1854 .0666 .4107  .0065  .0071  .0099  .0005  .0015  .0010
O3   .1024 .2896 .1177  .0064  .0064  .0074  .0022  .0031  .0033
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Titanite
Download hom/titanite.pdf
Hawthorne F C, Groat L A, Raudsepp M, Ball N A, Kimata M, Spike F D, Gaba R,
Halden N M, Lumpkin G R, Ewing R C, Greegor R B, Lytle F W, Ercit T S,
Rossman G R, Wicks F J, Ramik R A, Sherriff B L, Fleet M E, McCammon C A
Download am/vol76/AM76_370.pdf
American Mineralogist 76 (1991) 370-396
Alpha-decay damage in titanite
sample E2312 natural, from Sebastapol Twp., Ontario
_database_code_amcsd 0001355
6.554 8.708 7.069 90 113.93 90 C2/c
atom     x     y     z U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Ca       0 .1675   .75  .0090  .0072  .0309      0 -.0013      0
Ti       0    .5     0  .0072  .0087  .0174  .0041  .0025  .0000
Si       0 .1830   .25  .0065  .0064  .0078      0  .0025      0
O1       0 .5719   .25  .0127  .0081  .0087      0  .0047      0
O2   .1855 .0665 .4104  .0082  .0107  .0126  .0018  .0015  .0006
O3   .1027 .2897 .1186  .0098  .0093  .0128  .0018  .0052  .0009
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Titanite
Download hom/titanite.pdf
Hawthorne F C, Groat L A, Raudsepp M, Ball N A, Kimata M, Spike F D, Gaba R,
Halden N M, Lumpkin G R, Ewing R C, Greegor R B, Lytle F W, Ercit T S,
Rossman G R, Wicks F J, Ramik R A, Sherriff B L, Fleet M E, McCammon C A
Download am/vol76/AM76_370.pdf
American Mineralogist 76 (1991) 370-396
Alpha-decay damage in titanite
sample E2312 annealed at 1090 C, from Sebastapol Twp., Ontario
_database_code_amcsd 0001356
6.547 8.695 7.059 90 113.94 90 C2/c
atom     x     y     z U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Ca       0 .1673   .75  .0076  .0061  .0269      0 -.0005      0
Ti       0    .5     0  .0047  .0064  .0152  .0044  .0021 -.0001
Si       0 .1832   .25  .0052  .0050  .0069      0  .0024      0
O1       0 .5717   .25  .0102  .0056  .0072      0  .0049      0
O2   .1857 .0665 .4108  .0070  .0071  .0112  .0012  .0024  .0005
O3   .1030 .2896 .1188  .0076  .0065  .0094  .0015  .0039  .0008
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Titanite
Download hom/titanite.pdf
Hawthorne F C, Groat L A, Raudsepp M, Ball N A, Kimata M, Spike F D, Gaba R,
Halden N M, Lumpkin G R, Ewing R C, Greegor R B, Lytle F W, Ercit T S,
Rossman G R, Wicks F J, Ramik R A, Sherriff B L, Fleet M E, McCammon C A
Download am/vol76/AM76_370.pdf
American Mineralogist 76 (1991) 370-396
Alpha-decay damage in titanite
sample M28173 natural, from Gjerstad, Norway
_database_code_amcsd 0001357
6.564 8.719 7.057 90 113.79 90 C2/c
atom     x     y     z U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Ca       0 .1686   .75  .0105  .0086  .0336      0 -.0022      0
Ti       0    .5     0  .0105  .0123  .0200  .0036  .0036  .0004
Si       0 .1827   .25  .0094  .0084  .0102      0  .0036      0
O1       0 .5717   .25  .0163  .0124  .0138      0  .0057      0
O2   .1851 .0660 .4103  .0117  .0149  .0170  .0019  .0024 -.0004
O3   .1033 .2895 .1188  .0130  .0130  .0169  .0022  .0060  .0016
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Titanite
Download hom/titanite.pdf
Hawthorne F C, Groat L A, Raudsepp M, Ball N A, Kimata M, Spike F D, Gaba R,
Halden N M, Lumpkin G R, Ewing R C, Greegor R B, Lytle F W, Ercit T S,
Rossman G R, Wicks F J, Ramik R A, Sherriff B L, Fleet M E, McCammon C A
Download am/vol76/AM76_370.pdf
American Mineralogist 76 (1991) 370-396
Alpha-decay damage in titanite
sample M28173 annealed at 1090 C, from Gjerstad, Norway
_database_code_amcsd 0001358
6.538 8.699 7.044 90 113.76 90 C2/c
atom     x     y     z U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Ca       0 .1678   .75  .0061  .0058  .0240      0 -.0018      0
Ti       0    .5     0  .0055  .0076  .0134  .0036  .0018 -.0001
Si       0 .1828   .25  .0060  .0058  .0071      0  .0022      0
O1       0 .5727   .25  .0111  .0089  .0065      0  .0035      0
O2   .1850 .0658 .4113  .0084  .0105  .0170  .0021  .0025  .0011
O3   .1035 .2892 .1187  .0104  .0084  .0169  .0027  .0059  .0010
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Titanite
Download hom/titanite.pdf
Hawthorne F C, Groat L A, Raudsepp M, Ball N A, Kimata M, Spike F D, Gaba R,
Halden N M, Lumpkin G R, Ewing R C, Greegor R B, Lytle F W, Ercit T S,
Rossman G R, Wicks F J, Ramik R A, Sherriff B L, Fleet M E, McCammon C A
Download am/vol76/AM76_370.pdf
American Mineralogist 76 (1991) 370-396
Alpha-decay damage in titanite
sample from Cardiff U Mine, Ontario, natural
_database_code_amcsd 0001359
6.607 8.775 7.110 90 114.08 90 C2/c
atom     x     y     z U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Ca       0 .1687   .75  .0173  .0165  .0566      0 -.0041      0
Ti       0    .5     0  .0202  .0245  .0405  .0049  .0056  .0015
Si       0 .1835   .25  .0171  .0190  .0241      0  .0049      0
O1       0 .5709   .25  .0227  .0218  .0283      0  .0061      0
O2   .1859 .0664 .4094  .0217  .0274  .0316  .0026  .0039 -.0007
O3   .1019 .2904 .1194  .0198  .0257  .0322  .0031  .0079  .0033
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Titanite
Download hom/titanite.pdf
Hawthorne F C, Groat L A, Raudsepp M, Ball N A, Kimata M, Spike F D, Gaba R,
Halden N M, Lumpkin G R, Ewing R C, Greegor R B, Lytle F W, Ercit T S,
Rossman G R, Wicks F J, Ramik R A, Sherriff B L, Fleet M E, McCammon C A
Download am/vol76/AM76_370.pdf
American Mineralogist 76 (1991) 370-396
Alpha-decay damage in titanite
sample from Cardiff U Mine, Ontario, annealed at 1090 C
_database_code_amcsd 0001360
6.530 8.677 7.048 90 113.91 90 C2/c
atom     x     y     z U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Ca       0 .1669   .75  .0016  .0001  .0194      0 -.0033      0
Ti       0    .5     0  .0039  .0053  .0144 -.0001  .0018  .0049
Si       0 .1835   .25  .0023  .0010  .0024      0  .0016      0
O1       0 .5725   .25  .0070  .0018  .0001      0  .0000      0
O2   .1877 .0668 .4115  .0007  .0054  .0065 -.0009  .0000  .0010
O3   .1034 .2904 .1186  .0032  .0019  .0059  .0012  .0023  .0015
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Reedmergnerite
Download hom/reedmergnerite.pdf
Fleet M E
Download am/vol77/AM77_76.pdf
American Mineralogist 77 (1992) 76-84
Tetrahedral-site occupancies in reedmergnerite and synthetic boron albite
(NaBSi3O8)
sample from Utah
_database_code_amcsd 0001439
7.8388 12.3730 6.8082 93.324 116.381 92.014 C-1
atom      x      y      z  B(1,1)  B(2,2)  B(3,3)   B(1,2)  B(1,3)   B(2,3)
Na    .2582  .0075  .1330 .004737 .003128 .010420  .000608 .002407 -.002036
B1o   .0121  .1616  .2215 .003005 .000840 .003248  .000029 .001585  .000167
Si1m .00585 .80969 .20966 .002394 .000642 .002300  .000405 .001174  .000267
Si2o .70278 .10177 .32033 .002190 .000543 .002909  .000203 .001057  .000167
Si2m .68471 .86450 .35438 .002139 .000560 .002842  .000319 .001233  .000267
Oa1   .0077  .1363  .0037 .004991 .001103 .002706  .000434 .002348  .000400
Oa2   .5931  .9813  .2757 .002597 .000576 .004872  .000261 .001350  .000467
Obo   .8449  .0989  .2116 .004227 .001169 .007037 -.000550 .003992 -.000400
Obm   .8161  .8349  .2336 .003871 .001630 .006495  .000724 .003581  .000334
Oco   .0068  .2765  .2733 .003463 .000675 .006495  .000029 .002700 -.000133
Ocm   .0290  .6798  .2060 .003616 .000741 .004939  .000695 .000939  .000300
Odo   .1904  .1186  .3829 .004125 .001531 .002909  .001129 .000704  .000334
Odm   .1921  .8680  .4171 .004074 .001399 .003315 -.000029 .000587 -.000167
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Reedmergnerite
Download hom/reedmergnerite.pdf
Fleet M E
Download am/vol77/AM77_76.pdf
American Mineralogist 77 (1992) 76-84
Tetrahedral-site occupancies in reedmergnerite and synthetic boron albite
(NaBSi3O8)
sample low boron albite Gb100
_database_code_amcsd 0001440
7.852 12.350 6.806 93.37 116.30 91.58  C-1
atom     x     y     z  occ  B(1,1)  B(2,2)  B(3,3)   B(1,2)  B(1,3)   B(2,3)
Na   .2640 .0079 .1335      .009114 .006009 .017705  .001070 .003627 -.004709
B1o  .0083 .1640 .2213 .805 .004253 .001205 .003311  .000376 .001813  .000234
Sio  .0083 .1640 .2213 .105 .004253 .001205 .003311  .000376 .001813  .000234
Si1m .0075 .8097 .2158 .986 .003139 .000891 .004122  .000347 .002106  .000367
B1m  .0075 .8097 .2158 .014 .003139 .000891 .004122  .000347 .002106  .000367
Si2o .7021 .1030 .3199 .865 .002987 .000660 .003379  .000058 .001345  .000100
B2o  .7021 .1030 .3199 .135 .002987 .000660 .003379  .000058 .001345  .000100
Si2m .6862 .8674 .3546 .944 .002937 .001189 .003311  .000607 .001872  .000568
B2m  .6862 .8674 .3546 .046 .002937 .001189 .003311  .000607 .001872  .000568
Oa1  .0061 .1370 .9990      .008203 .001799 .006014  .000636 .004446  .000568
Oa2  .5961 .9839 .2765      .004507 .001304 .006825  .000318 .002281  .000701
Obo  .8392 .1022 .2092      .008203 .001915 .009731 -.000983 .005206 -.000668
Obm  .8177 .8363 .2365      .005772 .002278 .009191  .000983 .004446  .000601
Oco  .0098 .2807 .2749      .005823 .001964 .008312  .000520 .003978  .000635
Ocm  .0298 .6801 .2110      .006178 .001354 .007231  .000578 .002106  .000301
Odo  .1901 .1174 .3834      .006228 .001997 .005677  .000983 .002164  .000234
Odm  .1917 .8680 .4209      .006178 .001865 .006555 -.000116 .001813  .000000
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Reedmergnerite
Download hom/reedmergnerite.pdf
Fleet M E
Download am/vol77/AM77_76.pdf
American Mineralogist 77 (1992) 76-84
Tetrahedral-site occupancies in reedmergnerite and synthetic boron albite
(NaBSi3O8)
sample high boron albite Gb87, known as reedmergnerite-high
_database_code_amcsd 0001441
7.910 12.336 6.820 93.54 116.13 90.60 C-1
atom     x     y     z  occ  B(1,1)  B(2,2)  B(3,3)   B(1,2)  B(1,3)   B(2,3)
Na   .2823 .0075 .1356      .010826 .017710 .041101  .001002 .003578 -.018904
B1o  .0093 .1681 .2203 .289 .004767 .001239 .003956  .000086 .001846  .000166
Si1o .0093 .1681 .2203 .711 .004767 .001239 .003956  .000086 .001846  .000166
B1m  .0093 .8100 .2305 .058 .004370 .001239 .005632  .000401 .002077  .000632
Si1m .0093 .8100 .2305 .942 .004370 .001239 .005632  .000401 .002077  .000632
B2o  .6995 .1056 .3219 .384 .003824 .001223 .004760 -.000029 .001039 -.000067
Si2o .6995 .1056 .3219 .616 .003824 .001223 .004760 -.000029 .001039 -.000067
B2m  .6910 .8758 .3556 .269 .003129 .001569 .004693  .000659 .001789  .000632
Si2m .6910 .8758 .3556 .731 .003129 .001569 .004693  .000659 .001789  .000632
Oa1  .0048 .1390 .9876      .010776 .002098 .007778  .000286 .004905  .000366
Oa2  .6050 .9890 .2783      .005016 .001999 .008381  .000315 .001962  .000699
Obo  .8264 .1108 .2042      .009386 .002709 .012203 -.001461 .005193 -.000699
Obm  .8197 .8392 .2452      .006853 .002990 .014013  .000945 .005078  .000266
Oco  .0189 .2922 .2810      .006307 .002561 .010661  .000716 .004212  .000865
Ocm  .0294 .6810 .2215      .006555 .001735 .009655  .000458 .001731  .000033
Odo  .1921 .1134 .3866      .007548 .002313 .007845  .000716 .002424  .000499
Odm  .1895 .8681 .4281      .007499 .002181 .009722 -.000200 .002135 -.000033
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Fluorapatite
Download hom/fluorapatite.pdf
Fleet M E, Pan Y
Download am/vol80/AM80_329.pdf
American Mineralogist 80 (1995) 329-335
Site preference of rare earth elements in fluorapatite
Sample: La-FAp
_database_code_amcsd 0001723
9.4123 9.4123 6.9080 90 90 120 P6_3/m
atom      x      y     z  occ Biso
Ca1     2/3    1/3 .0006 .888  .88
Na1     2/3    1/3 .0006 .089  .88
La1     2/3    1/3 .0006 .023  .88
Ca2  .98989 .24018   .25 .907 .804
La2  .98989 .24018   .25 .093 .804
P    .36898 .39808   .25 .952 .538
Si   .36898 .39808   .25 .048 .538
O1    .4847  .3268   .25      1.01
O2    .4663  .5872   .25      1.19
O3    .2568  .3406 .0716      1.40
F         0      0   .25      3.05
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Fluorapatite
Download hom/fluorapatite.pdf
Fleet M E, Pan Y
Download am/vol80/AM80_329.pdf
American Mineralogist 80 (1995) 329-335
Site preference of rare earth elements in fluorapatite
Sample: Nd-FAp
_database_code_amcsd 0001724
9.3979 9.3979 6.8997 90 90 120 P6_3/m
atom      x      y     z  occ Biso
Ca1     2/3    1/3 .0000 .901  .89
Na1     2/3    1/3 .0000 .061  .89
Nd1     2/3    1/3 .0000 .038  .89
Ca2  .99024 .24085   .25 .843  .75
Na2  .99024 .24085   .25 .045  .75
Nd2  .99024 .24085   .25 .111  .75
P     .3687  .3975   .25 .947  .52
Si    .3687  .3975   .25 .053  .52
O1    .4830  .3253   .25       .96
O2    .4661  .5859   .25      1.23
O3    .2561  .3406 .0714      1.40
F         0      0   .25      2.94
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Fluorapatite
Download hom/fluorapatite.pdf
Fleet M E, Pan Y
Download am/vol80/AM80_329.pdf
American Mineralogist 80 (1995) 329-335
Site preference of rare earth elements in fluorapatite
Sample: Gd-FAp
_database_code_amcsd 0001725
9.3853 9.3853 6.8876 90 90 120 P6_3/m
atom      x      y      z  occ Biso
Ca1     2/3    1/3 .00033 .886  .80
Na1     2/3    1/3 .00033 .076  .80
Gd1     2/3    1/3 .00033 .038  .80
Ca2  .99174 .24226    .25 .916 .643
Na2  .99174 .24226    .25 .007 .643
Gd2  .99174 .24226    .25 .077 .643
P    .36842 .39729    .25 .953 .465
Si   .36842 .39729    .25 .047 .465
O1    .4836  .3251    .25       .93
O2    .4670  .5873    .25      1.08
O3    .2560  .3406  .0707      1.30
F         0      0    .25      2.46
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Fluorapatite
Download hom/fluorapatite.pdf
Fleet M E, Pan Y
Download am/vol80/AM80_329.pdf
American Mineralogist 80 (1995) 329-335
Site preference of rare earth elements in fluorapatite
Sample: Dy-FAp
_database_code_amcsd 0001726
9.3784 9.3784 6.8832 90 90 120 P6_3/m
atom      x      y      z  occ Biso
Ca1     2/3    1/3 .00049 .882  .79
Na1     2/3    1/3 .00049 .079  .79
Dy1     2/3    1/3 .00049 .039  .79
Ca2  .99242 .24285    .25  .94 .614
Dy2  .99242 .24285    .25  .06 .614
P    .36839 .39744    .25 .958 .434
Si   .36839 .39744    .25  .04 .434
O1    .4838  .3252    .25       .88
O2    .4669  .5874    .25      1.01
O3    .2561  .3408  .0711      1.15
F         0      0    .25      2.28
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Apatite-(CaF)
Download hom/apatitecaf.pdf
Fleet M E, Pan Y
Download am/vol80/AM80_329.pdf
American Mineralogist 80 (1995) 329-335
Site preference of rare earth elements in fluorapatite
Sample: La-FAp
_database_code_amcsd 0001727
9.4123 9.4123 6.9080 90 90 120 P6_3/m
atom      x      y     z  occ Biso
Ca1     2/3    1/3 .0006 .888  .88
Na1     2/3    1/3 .0006 .089  .88
La1     2/3    1/3 .0006 .023  .88
Ca2  .98989 .24018   .25 .907 .804
La2  .98989 .24018   .25 .093 .804
P    .36898 .39808   .25 .952 .538
Si   .36898 .39808   .25 .048 .538
O1    .4847  .3268   .25      1.01
O2    .4663  .5872   .25      1.19
O3    .2568  .3406 .0716      1.40
F         0      0   .25      3.05
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Apatite-(CaF)
Download hom/apatitecaf.pdf
Fleet M E, Pan Y
Download am/vol80/AM80_329.pdf
American Mineralogist 80 (1995) 329-335
Site preference of rare earth elements in fluorapatite
Sample: Nd-FAp
_database_code_amcsd 0001728
9.3979 9.3979 6.8997 90 90 120 P6_3/m
atom      x      y     z  occ Biso
Ca1     2/3    1/3 .0000 .901  .89
Na1     2/3    1/3 .0000 .061  .89
Nd1     2/3    1/3 .0000 .038  .89
Ca2  .99024 .24085   .25 .843  .75
Na2  .99024 .24085   .25 .045  .75
Nd2  .99024 .24085   .25 .111  .75
P     .3687  .3975   .25 .947  .52
Si    .3687  .3975   .25 .053  .52
O1    .4830  .3253   .25       .96
O2    .4661  .5859   .25      1.23
O3    .2561  .3406 .0714      1.40
F         0      0   .25      2.94
Download AMC data (View Text File)
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Apatite-(CaF)
Download hom/apatitecaf.pdf
Fleet M E, Pan Y
Download am/vol80/AM80_329.pdf
American Mineralogist 80 (1995) 329-335
Site preference of rare earth elements in fluorapatite
Sample: Gd-FAp
_database_code_amcsd 0001729
9.3853 9.3853 6.8876 90 90 120 P6_3/m
atom      x      y      z  occ Biso
Ca1     2/3    1/3 .00033 .886  .80
Na1     2/3    1/3 .00033 .076  .80
Gd1     2/3    1/3 .00033 .038  .80
Ca2  .99174 .24226    .25 .916 .643
Na2  .99174 .24226    .25 .007 .643
Gd2  .99174 .24226    .25 .077 .643
P    .36842 .39729    .25 .953 .465
Si   .36842 .39729    .25 .047 .465
O1    .4836  .3251    .25       .93
O2    .4670  .5873    .25      1.08
O3    .2560  .3406  .0707      1.30
F         0      0    .25      2.46
Download AMC data (View Text File)
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Apatite-(CaF)
Download hom/apatitecaf.pdf
Fleet M E, Pan Y
Download am/vol80/AM80_329.pdf
American Mineralogist 80 (1995) 329-335
Site preference of rare earth elements in fluorapatite
Sample: Dy-FAp
_database_code_amcsd 0001730
9.3784 9.3784 6.8832 90 90 120 P6_3/m
atom      x      y      z  occ Biso
Ca1     2/3    1/3 .00049 .882  .79
Na1     2/3    1/3 .00049 .079  .79
Dy1     2/3    1/3 .00049 .039  .79
Ca2  .99242 .24285    .25  .94 .614
Dy2  .99242 .24285    .25  .06 .614
P    .36839 .39744    .25 .958 .434
Si   .36839 .39744    .25  .04 .434
O1    .4838  .3252    .25       .88
O2    .4669  .5874    .25      1.01
O3    .2561  .3408  .0711      1.15
F         0      0    .25      2.28
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Na6Si3[Si9O27]
 
Fleet M E
Download am/vol81/AM81_1105.pdf
American Mineralogist 81 (1996) 1105-1110
Sodium tetrasilicate: A complex high-pressure framework silicate (Na6Si3[Si9O27])
_database_code_amcsd 0001833
10.875 9.326 19.224 90 90.18 90 P2_1/n
atom      x      y      z  B(1,1)  B(2,2)  B(3,3)   B(1,2)   B(1,3)   B(2,3)
Na1   .9383  .0513  .2955 .003403 .003306 .001360  .000592 -.000048  .000167
Na2   .9274  .4768  .2722 .003509 .003938 .001333 -.001849  .000670 -.000502
Na3   .4367  .0447  .3863 .002283 .004369 .001691  .000764 -.000825 -.001408
Na4   .3948  .0263  .0773 .004186 .003852 .000609 -.001257 -.000323  .000139
Na5   .4833  .4635  .3842 .004524 .003880 .001245 -.000197 -.000442  .000837
Na6   .3304  .4582  .0726 .003509 .004484 .000886  .001282 -.000155 -.000293
Si1  .71897 .00508 .41306 .001374 .001150 .000365 -.000025 -.000227 -.000028
Si2  .27224 .00272 .24171 .001268 .000862 .000406  .000099 -.000012 -.000028
Si3  .78255 .49927 .42084 .001163 .001092 .000413  .000025 -.000048  .000056
Si4  .94002 .22798 .45674 .000592 .001868 .000149 -.000123  .000036  .000028
Si5  .56746 .27450 .10670 .000676 .001840 .000176 -.000123  .000036  .000000
Si6  .44151 .27507 .24580 .000803 .001782 .000210  .000074  .000024  .000000
Si7  .71925 .26456 .30325 .000698 .001696 .000189  .000123  .000120 -.000028
Si8  .87596 .24314 .16051 .000803 .001437 .000156 -.000049  .000096  .000028
Si9  .15079 .24210 .15532 .000782 .001380 .000244 -.000025 -.000048 -.000014
Si10 .59627 .26068 .49017 .000761 .001495 .000189  .000000 -.000060 -.000014
Si11 .30679 .26137 .48260 .000655 .001840 .000210  .000049  .000000  .000042
Si12 .16298 .24081 .34665 .000930 .001897 .000169  .000000 -.000012 -.000028
O1    .9020  .3930  .4583 .002325 .001782 .000345  .000320 -.000239 -.000014
O2    .5008  .3087  .0327 .002621 .003852 .000162  .000271 -.000239 -.000126
O3    .8965  .3967  .1260 .001945 .001236 .000819  .000345 -.000144  .000307
O4    .4568  .3128  .1629 .000867 .003076 .000433  .000099  .000323  .000139
O5    .2835  .2417  .3980 .001987 .005231 .000223  .000345  .000036 -.000056
O6    .7808  .3919  .3456 .002431 .002098 .000548 -.000592  .000227 -.000265
O7    .4507  .3097  .4876 .000275 .003133 .000636  .000000  .000251 -.000014
O8    .1906  .3964  .1832 .002558 .001265 .000507 -.000173 -.000287 -.000265
O9    .3548  .3930  .2791 .001163 .002386 .000386  .000542 -.000036  .000014
O10   .0156  .1915  .1837 .001015 .004714 .000365  .000000 -.000299  .000418
O11   .8065  .2535  .2348 .002769 .005605 .000284  .000468  .000155  .000014
O12   .6702  .3900  .1240 .001839 .002501 .000433 -.000715 -.000155  .000139
O13   .0436  .1941  .3958 .001374 .003133 .000487 -.000148  .000335 -.000042
O14   .7244  .1074  .3339 .002811 .002213 .000487  .000197 -.000108  .000195
O15   .8331  .1144  .4511 .001142 .002070 .000676 -.000518 -.000155 -.000042
O16   .1309  .3934  .3130 .001628 .000920 .000764 -.000197  .000155  .000223
O17   .6649  .3938  .4575 .001797 .002127 .000859 -.000173  .000048  .000363
O18   .5777  .3093  .2813 .001480 .003737 .000575 -.000173  .000048  .000363
O19   .2148  .3876  .5045 .002008 .002156 .000595  .000740 -.000084 -.000460
O20   .1756  .1106  .2943 .001881 .001753 .000676  .000123  .000215 -.000195
O21   .2430  .1108  .1673 .001649 .002213 .000379  .000000  .000132  .000279
O22   .4068  .1116  .2616 .001712 .001236 .000453  .000049 -.000239 -.000084
O23   .1415  .2678  .0707 .002494 .004513 .000277  .000444 -.000060 -.000153
O24   .8309  .1132  .1152 .001247 .002472 .000947 -.000296 -.000024 -.000600
O25   .5983  .1088  .1183 .001543 .002127 .000419  .000296  .000060 -.000153
O26   .2835  .1017  .5101 .001924 .001753 .000656 -.000099 -.000096  .000209
O27   .6020  .1154  .4471 .001966 .001897 .000595  .000123 -.000179 -.000390
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Fluorapatite
Download hom/fluorapatite.pdf
Fleet M E, Pan Y
Download am/vol82/AM82_870.pdf
American Mineralogist 82 (1997) 870-877
Site preference of rare earth elements in fluorapatite: Binary (LREE+HREE)-
substituted crystals
Sample: La,Gd-FAp
_database_code_amcsd 0001934
9.3940 9.3940 6.8967 90 90 120 P6_3/m
atom      x      y      z Biso
Ca1     2/3    1/3 .00040  .81
Ca2  .99093 .24106    .25 .703
P    .36875 .39774    .25 .475
O1    .4838  .3256    .25  .93
O2    .4667  .5869    .25 1.11
O3    .2561  .3405  .0715 1.31
F         0      0    .25 2.46
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Fluorapatite
Download hom/fluorapatite.pdf
Fleet M E, Pan Y
Download am/vol82/AM82_870.pdf
American Mineralogist 82 (1997) 870-877
Site preference of rare earth elements in fluorapatite: Binary (LREE+HREE)-
substituted crystals
Sample: Ce,Dy-FAp
_database_code_amcsd 0001935
9.3874 9.3874 6.8920 90 90 120 P6_3/m
atom      x      y     z Biso
Ca1     2/3    1/3 .0007  .81
Ca2  .99103 .24124   .25 .675
P    .36863 .39783   .25 .480
O1    .4845  .3257   .25  .94
O2    .4665  .5865   .25 1.08
O3    .2563  .3408 .0713 1.30
F         0      0   .25 2.32
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Fluorapatite
Download hom/fluorapatite.pdf
Fleet M E, Pan Y
Download am/vol82/AM82_870.pdf
American Mineralogist 82 (1997) 870-877
Site preference of rare earth elements in fluorapatite: Binary (LREE+HREE)-
substituted crystals
Sample: Pr,Er-FAp
_database_code_amcsd 0001936
9.3845 9.3845 6.8901 90 90 120 P6_3/m
atom      x      y      z Biso
Ca1     2/3    1/3 .00067  .81
Ca2  .99179 .24187    .25 .666
P    .36854 .39757    .25 .485
O1    .4839  .3258    .25  .93
O2    .4670  .5876    .25 1.09
O3    .2564  .3406  .0710 1.25
F         0      0    .25 2.26
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Fluorapatite
Download hom/fluorapatite.pdf
Fleet M E, Pan Y
Download am/vol82/AM82_870.pdf
American Mineralogist 82 (1997) 870-877
Site preference of rare earth elements in fluorapatite: Binary (LREE+HREE)-
substituted crystals
Sample: Eu,Lu-FAp
_database_code_amcsd 0001937
9.3812 9.3812 6.8867 90 90 120 P6_3/m
atom      x      y      z Biso
Ca1     2/3    1/3  .0007  .80
Ca2  .99206 .24255    .25 .630
P    .36854 .39764    .25 .492
O1    .4843  .3258    .25  .95
O2    .4665  .5870    .25 1.17
O3    .2566  .3414  .0706 1.16
F         0      0    .25 2.57
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Apatite-(CaF)
Download hom/apatitecaf.pdf
Fleet M E, Pan Y
Download am/vol82/AM82_870.pdf
American Mineralogist 82 (1997) 870-877
Site preference of rare earth elements in fluorapatite: Binary (LREE+HREE)-
substituted crystals
Sample: La,Gd-FAp
_database_code_amcsd 0001938
9.3940 9.3940 6.8967 90 90 120 P6_3/m
atom      x      y      z Biso
Ca1     2/3    1/3 .00040  .81
Ca2  .99093 .24106    .25 .703
P    .36875 .39774    .25 .475
O1    .4838  .3256    .25  .93
O2    .4667  .5869    .25 1.11
O3    .2561  .3405  .0715 1.31
F         0      0    .25 2.46
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Apatite-(CaF)
Download hom/apatitecaf.pdf
Fleet M E, Pan Y
Download am/vol82/AM82_870.pdf
American Mineralogist 82 (1997) 870-877
Site preference of rare earth elements in fluorapatite: Binary (LREE+HREE)-
substituted crystals
Sample: Ce,Dy-FAp
_database_code_amcsd 0001939
9.3874 9.3874 6.8920 90 90 120 P6_3/m
atom      x      y     z Biso
Ca1     2/3    1/3 .0007  .81
Ca2  .99103 .24124   .25 .675
P    .36863 .39783   .25 .480
O1    .4845  .3257   .25  .94
O2    .4665  .5865   .25 1.08
O3    .2563  .3408 .0713 1.30
F         0      0   .25 2.32
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Apatite-(CaF)
Download hom/apatitecaf.pdf
Fleet M E, Pan Y
Download am/vol82/AM82_870.pdf
American Mineralogist 82 (1997) 870-877
Site preference of rare earth elements in fluorapatite: Binary (LREE+HREE)-
substituted crystals
Sample: Pr,Er-FAp
_database_code_amcsd 0001940
9.3845 9.3845 6.8901 90 90 120 P6_3/m
atom      x      y      z Biso
Ca1     2/3    1/3 .00067  .81
Ca2  .99179 .24187    .25 .666
P    .36854 .39757    .25 .485
O1    .4839  .3258    .25  .93
O2    .4670  .5876    .25 1.09
O3    .2564  .3406  .0710 1.25
F         0      0    .25 2.26
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Apatite-(CaF)
Download hom/apatitecaf.pdf
Fleet M E, Pan Y
Download am/vol82/AM82_870.pdf
American Mineralogist 82 (1997) 870-877
Site preference of rare earth elements in fluorapatite: Binary (LREE+HREE)-
substituted crystals
Sample: Eu,Lu-FAp
_database_code_amcsd 0001941
9.3812 9.3812 6.8867 90 90 120 P6_3/m
atom      x      y      z Biso
Ca1     2/3    1/3  .0007  .80
Ca2  .99206 .24255    .25 .630
P    .36854 .39764    .25 .492
O1    .4843  .3258    .25  .95
O2    .4665  .5870    .25 1.17
O3    .2566  .3414  .0706 1.16
F         0      0    .25 2.57
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Na8Si[Si6O18]
 
Fleet M E
Download am/vol83/AM83_618.pdf
American Mineralogist 83 (1998) 618-624
Sodium heptasilicate: A high-pressure silicate with six-membered rings of
tetrahedra interconnected by SiO6 octahedra: (Na8Si[Si6O18])
_database_code_amcsd 0002009
7.180 7.180 7.180 87.26 87.26 87.26 R-3
atom     x     y     z  B(1,1)  B(2,2)  B(3,3)   B(1,2)   B(1,3)   B(2,3)
Na1  .2363 .2363 .2363 .006186 .006186 .006186        0        0        0
Na2      0    .5    .5 .008767 .006770 .007696 -.000974 -.001218  .000828
Na3     .5     0     0 .005406 .005650 .010764  .000292 -.000731 -.000487
Si1      0     0     0 .004384 .004384 .004384        0        0        0
Si2  .2719 .7396 .2715 .004627 .005066 .004968 -.000244 -.000097 -.000195
O1   .2129 .5451 .2128 .008865 .006624 .008134 -.000779 -.002630 -.000536
O2   .1690 .9181 .1692 .006624 .006478 .005212  .000049 -.001072  .000244
O3   .2346 .7653 .4995 .008378 .007939 .005260  .000974  .000292 -.000195
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Chlorapatite
Download hom/chlorapatite.pdf
Fleet M E, Liu X, Pan Y
Download am/vol85/AM85_1437.pdf
American Mineralogist 85 (2000) 1437-1446
Rare-earth elements in chlorapatite [Ca10(PO4)6(Cl)2]:
Uptake, site preference, and degradation of monoclinic structure
Sample: La-ClAp
_database_code_amcsd 0002516
9.6499 9.6499 6.7725 90 90 120 P6_3/m
atom      x      y      z   occ Biso
Ca1     2/3    1/3 .00347  .963 1.26
Na1     2/3    1/3 .00347  .025 1.26
La1     2/3    1/3 .00347 .0126 1.26
Ca2  .00393 .25895    .25  .991 1.17
La2  .00393 .25895    .25 .0089 1.17
P    .37530 .40780    .25        .97
O1    .4917  .3437    .25       1.37
O2    .4659  .5926    .25       1.41
O3    .2673  .3536  .0677       1.80
Cl        0      0  .4448       1.73
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Chlorapatite
Download hom/chlorapatite.pdf
Fleet M E, Liu X, Pan Y
Download am/vol85/AM85_1437.pdf
American Mineralogist 85 (2000) 1437-1446
Rare-earth elements in chlorapatite [Ca10(PO4)6(Cl)2]:
Uptake, site preference, and degradation of monoclinic structure
Sample: Nd-ClAp
_database_code_amcsd 0002517
9.6474 9.6474 6.7747 90 90 120 P6_3/m
atom      x      y      z   occ Biso
Ca1     2/3    1/3  .0028  .983 1.13
Nd1     2/3    1/3  .0028 .0172 1.13
Ca2  .00310 .25786    .25  .952 1.21
Na2  .00310 .25786    .25  .029 1.21
Nd2  .00310 .25786    .25 .0191 1.21
P    .37501  .4074    .25       1.06
O1    .4916  .3429    .25       1.51
O2    .4659  .5933    .25       1.52
O3    .2667  .3529  .0678       1.97
Cl        0      0  .4480       2.23
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Chlorapatite
Download hom/chlorapatite.pdf
Fleet M E, Liu X, Pan Y
Download am/vol85/AM85_1437.pdf
American Mineralogist 85 (2000) 1437-1446
Rare-earth elements in chlorapatite [Ca10(PO4)6(Cl)2]:
Uptake, site preference, and degradation of monoclinic structure
Sample: Dy-ClAp
_database_code_amcsd 0002518
9.6487 9.6487 6.7652 90 90 120 P6_3/m
atom      x      y      z   occ Biso
Ca1     2/3    1/3 .00299  .933 1.20
Na1     2/3    1/3 .00299  .036 1.20
Dy1     2/3    1/3 .00299 .0306 1.20
Ca2  .00475 .25894    .25  .997 1.15
Dy2  .00475 .25894    .25 .0026 1.15
P    .37565 .40844    .25        .97
O1    .4923  .3442    .25       1.40
O2    .4660  .5930    .25       1.39
O3    .2673  .3539  .0675       1.76
Cl        0      0  .4495       1.90
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Chlorapatite
Download hom/chlorapatite.pdf
Fleet M E, Liu X, Pan Y
Download am/vol85/AM85_1437.pdf
American Mineralogist 85 (2000) 1437-1446
Rare-earth elements in chlorapatite [Ca10(PO4)6(Cl)2]:
Uptake, site preference, and degradation of monoclinic structure
Sample: La-ClAp
_database_code_amcsd 0002519
9.6501 19.3002 6.7724 90 90 120. P2_1/b
atom      x      y     z   occ  Biso
Ca1   .3227 .58037 .0037  .963   .42
Na1   .3227 .58037 .0037  .025   .42
La1   .3227 .58037 .0037 .0126   .42
Ca1p  .3449  .5865 .4968  .963  1.68
Na1p  .3449  .5865 .4968  .025  1.68
La1p  .3449  .5865 .4968 .0126  1.68
Ca2a .25884 .25185 .2484  .991  1.11
La2a .25884 .25185 .2484 .0089  1.11
Ca2b .00426 .62268 .7481  .991  1.23
La2b .00426 .62268 .7481 .0089  1.23
Ca2c .25546 .37953 .7501  .991 1.159
La2c .25546 .37953 .7501 .0089 1.159
P(a) .40750 .43754 .2555         .94
P(b) .62463 .26654 .2531         .97
P(c) .03239 .45376 .7535         .98
O1a   .3436 .49575  .248        1.37
O1b   .4920 .32379  .756        1.33
O1c   .1481 .57837  .257        1.40
O2a   .5921 .48276 .2354        1.17
O2b   .5341 .31366  .241        1.18
O2c   .1268 .54621 .7332        1.15
O3a   .3363  .3796 .0796        1.25
O3b   .7399  .2901 .0755        1.36
O3c   .0792  .4180 .5784        1.36
O3ap  .3696  .3876 .4442        1.06
O3bp  .7260  .2968 .4407         .98
O3cp  .0925  .4350 .9429         .99
Cl    .0017 .24930 .4451        1.58
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Apatite-(CaCl)
Download hom/apatitecacl.pdf
Fleet M E, Liu X, Pan Y
Download am/vol85/AM85_1437.pdf
American Mineralogist 85 (2000) 1437-1446
Rare-earth elements in chlorapatite [Ca10(PO4)6(Cl)2]:
Uptake, site preference, and degradation of monoclinic structure
Sample: La-ClAp
_database_code_amcsd 0002520
9.6499 9.6499 6.7725 90 90 120 P6_3/m
atom      x      y      z   occ Biso
Ca1     2/3    1/3 .00347  .963 1.26
Na1     2/3    1/3 .00347  .025 1.26
La1     2/3    1/3 .00347 .0126 1.26
Ca2  .00393 .25895    .25  .991 1.17
La2  .00393 .25895    .25 .0089 1.17
P    .37530 .40780    .25        .97
O1    .4917  .3437    .25       1.37
O2    .4659  .5926    .25       1.41
O3    .2673  .3536  .0677       1.80
Cl        0      0  .4448       1.73
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Apatite-(CaCl)
Download hom/apatitecacl.pdf
Fleet M E, Liu X, Pan Y
Download am/vol85/AM85_1437.pdf
American Mineralogist 85 (2000) 1437-1446
Rare-earth elements in chlorapatite [Ca10(PO4)6(Cl)2]:
Uptake, site preference, and degradation of monoclinic structure
Sample: Nd-ClAp
_database_code_amcsd 0002521
9.6474 9.6474 6.7747 90 90 120 P6_3/m
atom      x      y      z   occ Biso
Ca1     2/3    1/3  .0028  .983 1.13
Nd1     2/3    1/3  .0028 .0172 1.13
Ca2  .00310 .25786    .25  .952 1.21
Na2  .00310 .25786    .25  .029 1.21
Nd2  .00310 .25786    .25 .0191 1.21
P    .37501  .4074    .25       1.06
O1    .4916  .3429    .25       1.51
O2    .4659  .5933    .25       1.52
O3    .2667  .3529  .0678       1.97
Cl        0      0  .4480       2.23
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Apatite-(CaCl)
Download hom/apatitecacl.pdf
Fleet M E, Liu X, Pan Y
Download am/vol85/AM85_1437.pdf
American Mineralogist 85 (2000) 1437-1446
Rare-earth elements in chlorapatite [Ca10(PO4)6(Cl)2]:
Uptake, site preference, and degradation of monoclinic structure
Sample: Dy-ClAp
_database_code_amcsd 0002522
9.6487 9.6487 6.7652 90 90 120 P6_3/m
atom      x      y      z   occ Biso
Ca1     2/3    1/3 .00299  .933 1.20
Na1     2/3    1/3 .00299  .036 1.20
Dy1     2/3    1/3 .00299 .0306 1.20
Ca2  .00475 .25894    .25  .997 1.15
Dy2  .00475 .25894    .25 .0026 1.15
P    .37565 .40844    .25        .97
O1    .4923  .3442    .25       1.40
O2    .4660  .5930    .25       1.39
O3    .2673  .3539  .0675       1.76
Cl        0      0  .4495       1.90
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Apatite-(CaCl)
Download hom/apatitecacl.pdf
Fleet M E, Liu X, Pan Y
Download am/vol85/AM85_1437.pdf
American Mineralogist 85 (2000) 1437-1446
Rare-earth elements in chlorapatite [Ca10(PO4)6(Cl)2]:
Uptake, site preference, and degradation of monoclinic structure
Sample: La-ClAp
_database_code_amcsd 0002523
9.6501 19.3002 6.7724 90 90 120. P2_1/b
atom      x      y     z   occ  Biso
Ca1   .3227 .58037 .0037  .963   .42
Na1   .3227 .58037 .0037  .025   .42
La1   .3227 .58037 .0037 .0126   .42
Ca1p  .3449  .5865 .4968  .963  1.68
Na1p  .3449  .5865 .4968  .025  1.68
La1p  .3449  .5865 .4968 .0126  1.68
Ca2a .25884 .25185 .2484  .991  1.11
La2a .25884 .25185 .2484 .0089  1.11
Ca2b .00426 .62268 .7481  .991  1.23
La2b .00426 .62268 .7481 .0089  1.23
Ca2c .25546 .37953 .7501  .991 1.159
La2c .25546 .37953 .7501 .0089 1.159
P(a) .40750 .43754 .2555         .94
P(b) .62463 .26654 .2531         .97
P(c) .03239 .45376 .7535         .98
O1a   .3436 .49575  .248        1.37
O1b   .4920 .32379  .756        1.33
O1c   .1481 .57837  .257        1.40
O2a   .5921 .48276 .2354        1.17
O2b   .5341 .31366  .241        1.18
O2c   .1268 .54621 .7332        1.15
O3a   .3363  .3796 .0796        1.25
O3b   .7399  .2901 .0755        1.36
O3c   .0792  .4180 .5784        1.36
O3ap  .3696  .3876 .4442        1.06
O3bp  .7260  .2968 .4407         .98
O3cp  .0925  .4350 .9429         .99
Cl    .0017 .24930 .4451        1.58
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Dy2Si2O7
 
Fleet M E, Liu X
Download am/vol89/AM89_396.pdf
American Mineralogist 89 (2004) 396-404
A new rare earth disilicate (REE2Si2O7: REE = Dy, Tm, Lu; type-L):
Evidence for nonquenchable 10 GPa polymorph with silicon
in fivefold trigonal bipyramidal coordination?
_database_code_amcsd 0003422
6.5971 6.6504 18.0582 83.791 88.653 88.498 P-1
atom      x      y      z  occ  Uiso
Dy1  .54669 .03160 .25884      .0077
Dy2  .81887 .52945 .26374      .0082
Dy3  .61495 .34691 .09507      .0067
Dy4  .12017 .65444 .08928      .0098
Dy5  .42509 .62047 .41389      .0152
Dy6  .13288 .11258 .39816      .0187
Si1   .6517  .1347  .4189      .0066
Si2   .6358  .8230  .0801      .0051
Si3   .1232  .1843  .0626      .0069
Si4   .3383  .5108  .2579      .0060
Si5   .0052  .0437  .2138      .0059
Si6A  .9552  .6024  .4469   .5  .012
Si6B  .8999  .7340  .4436   .5  .009
O1    .2180  .0811  .9909       .012
O2    .4558  .6962  .0475       .009
O3    .9214  .3094  .0356       .012
O4    .2727  .3464  .0864       .008
O5    .7757  .6452  .1244       .011
O6    .5655  .0042  .1264       .010
O7    .0864  .9937  .1264       .006
O8    .8685  .2497  .1938       .011
O9    .1447  .5875  .2103       .010
O10   .5023  .3721  .2159       .008
O11   .8518  .8701  .2472       .008
O12   .1965  .0624  .2655       .011
O13   .4865  .6897  .2808       .008
O14   .7799  .2223  .3451       .013
O15   .2632  .4022  .3383       .019
O16   .7705  .6148  .3867       .027
O17   .4709  .9977  .3871       .010
O18   .1182  .7716  .4118       .021
O19   .8152  .9907  .4673       .026
O20   .5489  .3046  .4668       .012
O21   .1184  .3755  .4726       .031
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Tm2Si2O7
 
Fleet M E, Liu X
Download am/vol89/AM89_396.pdf
American Mineralogist 89 (2004) 396-404
A new rare earth disilicate (REE2Si2O7: REE = Dy, Tm, Lu; type-L):
Evidence for nonquenchable 10 GPa polymorph with silicon
in fivefold trigonal bipyramidal coordination?
_database_code_amcsd 0003423
6.5499 6.5876 17.8916 83.828 88.368 88.152 P-1
atom      x      y      z  occ  Uiso
Tm1  .54372 .03118 .25872 .980 .0063
Tm2  .81604 .53057 .26274 .991 .0071
Tm3  .61586 .34733 .09585 .985 .0059
Tm4  .12118 .65008 .09028 .971 .0072
Tm5  .42926 .62039 .41346 .984 .0134
Tm6  .13580 .11216 .39754 .991 .0181
Si1   .6548  .1374  .4190      .0057
Si2   .6343  .8231  .0813      .0055
Si3   .1231  .1822  .0621      .0063
Si4   .3375  .5103  .2587      .0051
Si5   .0042  .0423  .2145      .0049
Si6A  .9570  .6017  .4456   .5  .006
Si6B  .9040  .7332  .4440   .5  .005
O1    .2214  .0779  .9890       .010
O2    .4554  .6923  .0505       .012
O3    .9170  .3108  .0354       .010
O4    .2724  .3463  .0865       .008
O5    .7781  .6458  .1245       .007
O6    .5651  .0093  .1268       .009
O7    .0873  .9875  .1270       .006
O8    .8698  .2519  .1923       .009
O9    .1419  .5880  .2108       .009
O10   .5044  .3721  .2149       .006
O11   .8486  .8711  .2495       .005
O12   .1963  .0605  .2658       .007
O13   .4851  .6949  .2802       .013
O14   .7893  .2254  .3442       .017
O15   .2745  .3989  .3412       .009
O16   .7721  .6162  .3857       .019
O17   .4763  .9992  .3867       .005
O18   .1251  .7757  .4095       .013
O19   .8166  .9895  .4674       .024
O20   .5524  .3075  .4678       .007
O21   .1139  .3725  .4709       .025
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Lu2Si2O7
 
Fleet M E, Liu X
Download am/vol89/AM89_396.pdf
American Mineralogist 89 (2004) 396-404
A new rare earth disilicate (REE2Si2O7: REE = Dy, Tm, Lu; type-L):
Evidence for nonquenchable 10 GPa polymorph with silicon
in fivefold trigonal bipyramidal coordination?
_database_code_amcsd 0003424
6.5240 6.5553 17.7909 83.977 88.074 87.846 P-1
atom      x      y      z  occ  Uiso
Lu1  .54296 .03148 .25839 .961 .0097
Lu2  .81377 .53185 .26105 .972 .0093
Lu3  .61557 .34637 .09551 .967 .0089
Lu4  .12070 .64583 .09097 .906 .0095
Lu5  .43223 .62021 .41313 .970 .0158
Lu6  .13704 .11235 .39622 .969 .0206
Si1   .6551  .1397  .4184      .0100
Si2   .6311  .8232  .0819      .0088
Si3   .1222  .1810  .0614      .0101
Si4   .3385  .5109  .2592      .0093
Si5   .0036  .0412  .2134      .0090
Si6A  .9604  .6024  .4446   .5  .009
Si6B  .9079  .7330  .4440   .5  .010
O1    .2317  .0766  .9895       .012
O2    .4487  .6900  .0520       .015
O3    .9193  .3095  .0321       .010
O4    .2712  .3438  .0876       .008
O5    .7766  .6421  .1244       .011
O6    .5620  .0081  .1292       .013
O7    .0891  .9825  .1257       .008
O8    .8708  .2519  .1913       .012
O9    .1372  .5855  .2129       .011
O10   .5045  .3761  .2147       .008
O11   .8474  .8725  .2496       .007
O12   .1951  .0605  .2660       .013
O13   .4843  .6956  .2796       .013
O14   .7914  .2252  .3450       .030
O15   .2785  .3994  .3405       .021
O16   .7747  .6145  .3856       .023
O17   .4791  .9994  .3863       .009
O18   .1318  .7728  .4089       .016
O19   .8158  .9910  .4675       .022
O20   .5502  .3159  .4667       .010
O21   .1095  .3742  .4684       .036
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View JMOL 3-D Structure (permalink)
 
Apatite-(CaOH)
Download hom/apatitecaoh.pdf
Fleet M E, Liu X, King P L
Download am/vol89/AM89_1422.pdf
American Mineralogist 89 (2004) 1422-1432
Accommodation of the carbonate ion in apatite: An FTIR and X-ray structure study
of crystals synthesized at 2-4 GPa
Sample: xt372
_database_code_amcsd 0003638
9.4234 9.4234 6.8801 90 90 120 P6_3/m
atom      x      y      z  occ  Uiso
Ca1     2/3    1/3  .0017      .0148
Ca2  .99304 .24700    .25      .0137
P     .3688  .3988    .25 .976 .0101
O1    .4845  .3289    .25      .0150
O2    .4649  .5866    .25      .0200
O3    .2580  .3432  .0714 .988 .0240
O4        0      0  .1950   .5  .023
H         0      0   .053  .72  .023
OB3     .36    .43    .47 .014  .025
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Apatite-(CaOH)
Download hom/apatitecaoh.pdf
Fleet M E, Liu X, King P L
Download am/vol89/AM89_1422.pdf
American Mineralogist 89 (2004) 1422-1432
Accommodation of the carbonate ion in apatite: An FTIR and X-ray structure study
of crystals synthesized at 2-4 GPa
Sample: xt374
_database_code_amcsd 0003639
9.4468 9.4468 6.8806 90 90 120 P6_3/m
atom      x      y      z  occ  Uiso
Ca1     2/3    1/3  .0018      .0156
Ca2  .99268 .24830    .25      .0158
P     .3689  .3993    .25      .0130
O1    .4845  .3287    .25      .0151
O2    .4649  .5862    .25      .0234
O3    .2587  .3435  .0710      .0285
O4        0      0  .1949   .5  .035
H         0      0    .53  .65  .035
C         0      0      0  .01  .025
OA12   .944   .126   .527 .012  .025
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Hydroxylapatite
Download hom/hydroxylapatite.pdf
Fleet M E, Liu X, King P L
Download am/vol89/AM89_1422.pdf
American Mineralogist 89 (2004) 1422-1432
Accommodation of the carbonate ion in apatite: An FTIR and X-ray structure study
of crystals synthesized at 2-4 GPa
Sample: xt372
_database_code_amcsd 0003640
9.4234 9.4234 6.8801 90 90 120 P6_3/m
atom      x      y      z  occ  Uiso
Ca1     2/3    1/3  .0017      .0148
Ca2  .99304 .24700    .25      .0137
P     .3688  .3988    .25 .976 .0101
O1    .4845  .3289    .25      .0150
O2    .4649  .5866    .25      .0200
O3    .2580  .3432  .0714 .988 .0240
O4        0      0  .1950   .5  .023
H         0      0   .053  .72  .023
OB3     .36    .43    .47 .014  .025
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Hydroxylapatite
Download hom/hydroxylapatite.pdf
Fleet M E, Liu X, King P L
Download am/vol89/AM89_1422.pdf
American Mineralogist 89 (2004) 1422-1432
Accommodation of the carbonate ion in apatite: An FTIR and X-ray structure study
of crystals synthesized at 2-4 GPa
Sample: xt374
_database_code_amcsd 0003641
9.4468 9.4468 6.8806 90 90 120 P6_3/m
atom      x      y      z  occ  Uiso
Ca1     2/3    1/3  .0018      .0156
Ca2  .99268 .24830    .25      .0158
P     .3689  .3993    .25      .0130
O1    .4845  .3287    .25      .0151
O2    .4649  .5862    .25      .0234
O3    .2587  .3435  .0710      .0285
O4        0      0  .1949   .5  .035
H         0      0    .53  .65  .035
C         0      0      0  .01  .025
OA12   .944   .126   .527 .012  .025
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Carbonate-hydroxylapatite
Download hom/carbonatehydroxylapatite.pdf
Fleet M E, Liu X, King P L
Download am/vol89/AM89_1422.pdf
American Mineralogist 89 (2004) 1422-1432
Accommodation of the carbonate ion in apatite: An FTIR and X-ray structure study
of crystals synthesized at 2-4 GPa
Sample: xt371
_database_code_amcsd 0003642
9.4803 9.4803 6.8853 90 90 120 P6_3/m
atom      x      y      z  occ  Uiso
Ca1     2/3    1/3  .0021      .0179
Ca2  .99093 .24944    .25      .0222
P     .3708  .4014    .25 .943 .0160
O1    .4847  .3313    .25      .0198
O2    .4657  .5856    .25      .0368
O3    .2608  .3459  .0723 .971 .0430
O4        0      0    .25  .36  .025
C         0      0      0  .26  .025
OA11   .028   .998   .662 .105  .025
OA12   .953   .123   .536 .049  .025
OA2    .911   .015   .461 .062  .025
OB3    .359   .435   .472 .034  .025
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Carbonate-hydroxylapatite
Download hom/carbonatehydroxylapatite.pdf
Fleet M E, Liu X, King P L
Download am/vol89/AM89_1422.pdf
American Mineralogist 89 (2004) 1422-1432
Accommodation of the carbonate ion in apatite: An FTIR and X-ray structure study
of crystals synthesized at 2-4 GPa
Sample: xt373
_database_code_amcsd 0003643
9.4817 9.4817 6.8843 90 90 120 P6_3/m
atom      x      y      z  occ  Uiso
Ca1     2/3    1/3 .00210      .0175
Ca2  .99095 .24961    .25      .0214
P     .3709  .4014    .25 .941 .0150
O1    .4847  .3310    .25      .0190
O2    .4658  .5855    .25      .0356
O3    .2605  .3460  .0727 .971 .0412
O4        0      0    .25 .122  .025
C         0      0      0  .22  .025
OA11   .023   .000   .661 .098  .025
OA12   .946   .123   .525 .057  .025
OA2    .925   .021   .455 .065  .025
OB3    .348   .421   .477 .041  .025
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Carbonate-hydroxylapatite
Download hom/carbonatehydroxylapatite.pdf
Fleet M E, Liu X, King P L
Download am/vol89/AM89_1422.pdf
American Mineralogist 89 (2004) 1422-1432
Accommodation of the carbonate ion in apatite: An FTIR and X-ray structure study
of crystals synthesized at 2-4 GPa
Sample: xt372
_database_code_amcsd 0003644
9.4234 9.4234 6.8801 90 90 120 P6_3/m
atom      x      y      z  occ  Uiso
Ca1     2/3    1/3  .0017      .0148
Ca2  .99304 .24700    .25      .0137
P     .3688  .3988    .25 .976 .0101
O1    .4845  .3289    .25      .0150
O2    .4649  .5866    .25      .0200
O3    .2580  .3432  .0714 .988 .0240
O4        0      0  .1950   .5  .023
H         0      0   .053  .72  .023
OB3     .36    .43    .47 .014  .025
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Carbonate-hydroxylapatite
Download hom/carbonatehydroxylapatite.pdf
Fleet M E, Liu X, King P L
Download am/vol89/AM89_1422.pdf
American Mineralogist 89 (2004) 1422-1432
Accommodation of the carbonate ion in apatite: An FTIR and X-ray structure study
of crystals synthesized at 2-4 GPa
Sample: xt374
_database_code_amcsd 0003645
9.4468 9.4468 6.8806 90 90 120 P6_3/m
atom      x      y      z  occ  Uiso
Ca1     2/3    1/3  .0018      .0156
Ca2  .99268 .24830    .25      .0158
P     .3689  .3993    .25      .0130
O1    .4845  .3287    .25      .0151
O2    .4649  .5862    .25      .0234
O3    .2587  .3435  .0710      .0285
O4        0      0  .1949   .5  .035
H         0      0    .53  .65  .035
C         0      0      0  .01  .025
OA12   .944   .126   .527 .012  .025
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Carbonate-hydroxylapatite
Download hom/carbonatehydroxylapatite.pdf
Fleet M E, Liu X, King P L
Download am/vol89/AM89_1422.pdf
American Mineralogist 89 (2004) 1422-1432
Accommodation of the carbonate ion in apatite: An FTIR and X-ray structure study
of crystals synthesized at 2-4 GPa
Sample: xt371
_database_code_amcsd 0003646
9.4803 9.4803 6.8853 90 90 120 P6_3/m
atom      x      y      z  occ  Uiso
Ca1     2/3    1/3  .0021      .0179
Ca2  .99093 .24944    .25      .0222
P     .3708  .4014    .25 .943 .0160
O1    .4847  .3313    .25      .0198
O2    .4657  .5856    .25      .0368
O3    .2608  .3459  .0723 .971 .0430
O4        0      0    .25  .36  .025
C         0      0      0  .26  .025
OA11   .028   .998   .662 .105  .025
OA12   .953   .123   .536 .049  .025
OA2    .911   .015   .461 .062  .025
OB3    .359   .435   .472 .034  .025
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Carbonate-hydroxylapatite
Download hom/carbonatehydroxylapatite.pdf
Fleet M E, Liu X, King P L
Download am/vol89/AM89_1422.pdf
American Mineralogist 89 (2004) 1422-1432
Accommodation of the carbonate ion in apatite: An FTIR and X-ray structure study
of crystals synthesized at 2-4 GPa
Sample: xt373
_database_code_amcsd 0003647
9.4817 9.4817 6.8843 90 90 120 P6_3/m
atom      x      y      z  occ  Uiso
Ca1     2/3    1/3 .00210      .0175
Ca2  .99095 .24961    .25      .0214
P     .3709  .4014    .25 .941 .0150
O1    .4847  .3310    .25      .0190
O2    .4658  .5855    .25      .0356
O3    .2605  .3460  .0727 .971 .0412
O4        0      0    .25 .122  .025
C         0      0      0  .22  .025
OA11   .023   .000   .661 .098  .025
OA12   .946   .123   .525 .057  .025
OA2    .925   .021   .455 .065  .025
OB3    .348   .421   .477 .041  .025
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Fluorapatite
Download hom/fluorapatite.pdf
Fleet M E, Liu X
Download am/vol93/AM93_1460.pdf
American Mineralogist 93 (2008) 1460-1469
Accommodation of the carbonate ion in fluorapatite synthesized at high pressure
Locality: synthetic
Note: LM130 sample
_database_code_amcsd 0004637
9.3648 9.3648 6.8879 90 90 120 P6_3/m
atom      x      y      z  occ  Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Cal     2/3    1/3 .00095      .0110  .0129  .0129  .0073  .0065      0      0
Ca2  .99233 .24193    .25      .0094  .0091  .0099  .0091  .0045      0      0
P    .36876 .39797    .25 .961 .0065  .0063  .0071  .0066  .0036      0      0
C      .046   .065   .492 .007  .025      0      0      0      0      0      0
O1    .4842  .3257    .25 .996 .0135  .0149  .0165  .0145  .0119      0      0
O2    .4671  .5880    .25 .991 .0157  .0129  .0096  .0239  .0052      0      0
O3    .2570  .3416  .0714      .0189  .0162  .0295  .0149  .0144 -.0043 -.0078
O5     .144   .220   .472 .007  .025
O6     .005   .002   .662 .007  .025
O7     .990   .972   .343 .007  .025
O8     .450   .545    .25 .039  .025
O9     .466   .354    .25 .039  .025
F         0      0    .25 .921 .0203   .011   .011   .039   .006      0      0
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Fluorapatite
Download hom/fluorapatite.pdf
Fleet M E, Liu X
Download am/vol93/AM93_1460.pdf
American Mineralogist 93 (2008) 1460-1469
Accommodation of the carbonate ion in fluorapatite synthesized at high pressure
Locality: synthetic
Note: LM136 sample
_database_code_amcsd 0004638
9.3679 9.3679 6.8885 90 90 120 P6_3/m
atom      x      y      z   occ  Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Cal     2/3    1/3 .00111       .0103  .0124  .0124  .0062  .0062      0      0
Ca2  .99234 .24213    .25       .0087  .0085  .0095  .0078  .0044      0      0
P    .36863 .39790    .25  .965 .0059  .0057  .0064  .0058  .0032      0      0
O1    .4846  .3264    .25  .995 .0121  .0116  .0163   .013  .0101      0      0
O2    .4673  .5879    .25  .991 .0143  .0116  .0081   .022  .0042      0      0
O3    .2571  .3417  .0712       .0176  .0162  .0295  .0124  .0142 -.0050 -.0083
C      .046   .065   .492  .013  .025
O5     .144   .220   .472  .013  .025
O6     .005   .002   .662  .013  .025
O7     .990   .972   .343  .013  .025
O8     .425   .529    .25  .035  .025
O9     .434   .323    .25  .035  .025
F         0      0    .25  .842  .015   .008   .008   .029   .004      0      0
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Fluorapatite
Download hom/fluorapatite.pdf
Fleet M E, Liu X
Download am/vol93/AM93_1460.pdf
American Mineralogist 93 (2008) 1460-1469
Accommodation of the carbonate ion in fluorapatite synthesized at high pressure
Locality: synthetic
Note: LM142 sample
_database_code_amcsd 0004639
9.3659 9.3659 6.8901 90 90 120 P6_3/m
atom      x      y      z   occ  Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Cal     2/3    1/3 .00101       .0111  .0133  .0133  .0069  .0066      0      0
Ca2  .99237 .24201    .25       .0095  .0097  .0105  .0082  .0049      0      0
P    .36873 .39794    .25  .961 .0067  .0067  .0071  .0065  .0036      0      0
O1    .4846  .3262    .25  .992 .0136  .0151  .0171   .014  .0123      0      0
O2    .4674  .5880    .25  .991 .0154  .0136  .0102   .022  .0057      0      0
O3    .2569  .3414  .0713       .0191  .0165  .0297  .0144  .0140 -.0042 -.0078
C      .046   .065   .492  .011  .025
O5     .144   .220   .472  .011  .025
O6     .005   .002   .662  .011  .025
O7     .990   .972   .343  .011  .025
O8     .435   .538    .25  .039  .025
O9     .456   .334    .25  .039  .025
F         0      0    .25  .864  .016   .010   .010   .028   .005      0      0
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Cobaltite
Download hom/cobaltite.pdf
Fleet M E, Burns P C
Download cm/vol28/CM28_719.pdf
The Canadian Mineralogist 28 (1990) 719-723
Structure and twinning of cobaltite
_database_code_amcsd 0005243
5.5833 5.5892 5.5812 90 90 90 Pca2_1
atom      x      y       z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3)
Co   .99504 .25909       0   .298   .167   .251  -.003   .008   .014
As   .61885 .86935 .616687   .426   .288   .346  -.019  -.002  -.026
S    .38266 .63129  .37996   .359   .242   .346   .027  -.039   .060
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Cuspidine
Download hom/cuspidine.pdf
Fleet M E, Pan Y
Download cm/vol33/CM33_879.pdf
The Canadian Mineralogist 33 (1995) 879-884
The structure of NaCa2LuSi2O7F2, a synthetic phase of the cuspidine group
_database_code_amcsd 0005460
11.024 10.303 7.391 90 109.40 90 P2_1/a
atom      x      y      z  occ Biso
Na1   .4247  .1276  .8388 .845  .67
Ca1   .4247  .1276  .8388 .155  .67
Ca2   .4262  .1308  .3409 .845  .98
Na2   .4262  .1308  .3409 .155  .98
Lu3  .30858 .40160 .52890 .845  .50
Ca3  .30858 .40160 .52890 .155  .50
Ca4   .3010  .3957  .0257 .845 1.19
Lu4   .3010  .3957  .0257 .155 1.19
Si1   .1276  .1775  .7198       .80
Si2   .1205  .1769  .1595       .85
O1    .1373  .1937  .9507      2.66
O2    .1601  .0289  .6939      1.53
O3    .1471  .0248  .2059      2.00
O4    .2403  .2726  .7134      1.47
O5    .2380  .2681  .2831      1.55
O6    .9840  .2215  .5903      1.44
O7    .9808  .2262  .1291      1.61
F1    .1127  .4916  .4465      1.13
F2    .1083  .4949  .9304      1.36
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Na2SiSi2O7
 
Fleet M E, Henderson G S
 
Physics and Chemistry of Minerals 22 (1995) 383-386
Soidium trisilicate: A new high-pressure silicate structure (Na2Si[Si2O7])
_database_code_amcsd 0007927
8.922 4.8490 11.567 90 102.64 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  .45777 .28452 .11515 .00142 .00254 .00077 -.00001 .00021 -.00009
Si2     .25    .25     .5 .00140 .00255 .00079 -.00001 .00023  .00009
Na    .1477 .29478 .18326 .00547 .00693 .00376 -.00023 .00216 -.00070
O1    .3608 .56388 .12681 .00211 .00369 .00101  .00070 .00015 -.00003
O2   .36502 .04726 .03572 .00203 .00351 .00140 -.00069 .00023 -.00050
O3   .37597 .36728 .41000 .00181 .00521 .00136  .00024 .00061  .00067
O4        0 .64740    .25 .00361 .00433 .00090       0 .00026       0
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Ni7S6
 
Fleet M E
Download http://scripts.iucr.org/cgi-bin/openurl?genre=article&issn=0108-7681&volume=28&spage=1237
Acta Crystallographica B28 (1972) 1237-1241
The crystal structure of alpha-Ni7S6
_database_code_amcsd 0009435
3.274 16.157 11.359 90 90 90 Bmmb
atom   x     y     z  occ B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3)
S1    .5   .25 .1418      .02077 .07523 .00215      0      0      0
S2     0 .0450 .1207 .985 .01925 .01532 .00925      0      0      0
S3     0 .1527 .3858 .945 .04255 .00671 .02229      0      0      0
Ni1   .5 .1277 .2162 .436 .02824 .00912 .01494      0      0      0
Ni2    0 .1728 .0399 .919 .01013 .01558 .01153      0      0      0
Ni3    0 .0289 .3164 .518 .02470 .02115 .00671      0      0      0
Ni4    0 .0346 .4805 .459 .01494 .01874 .01127      0      0      0
Ni5   .5   .25 .3448 .965 .02938 .03065 .00671      0      0      0
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Paratacamite
Download hom/paratacamite.pdf
Fleet M E
Download http://scripts.iucr.org/cgi-bin/openurl?genre=article&issn=0108-7681&volume=31&spage=183
Acta Crystallographica B31 (1975) 183-187
The crystal structure of paratacamite, Cu2(OH)3Cl
Sample: Ordered structure, considered to be the true structure
_database_code_amcsd 0009525
13.654 13.654 14.041 90 90 120 R-3
atom     x     y     z Biso  B(1,1) B(2,2) B(3,3) B(1,2)  B(1,3)  B(2,3)
Cu1      0     0    .5  .69
Cu2     .5    .5    .5       .00159 .00184 .00102 .00087  .00001 -.00017
Cu3  .4133 .3302 .3318       .00179 .00156 .00200 .00094 -.00011  .00019
Cu4  .4119 .5778 .3326       .00145 .00134 .00107 .00064 -.00019 -.00011
OH1  .5593 .6180 .4047  .58
OH2   .564 .4322 .3908  .77
OH3  .3666 .4284 .3905 2.51
OH4  .0643 .1255 .3921 1.06
Cl1      0     0 .1954 1.19
Cl2  .5004 .5026 .1933 1.18
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Paratacamite
Download hom/paratacamite.pdf
Fleet M E
Download http://scripts.iucr.org/cgi-bin/openurl?genre=article&issn=0108-7681&volume=31&spage=183
Acta Crystallographica B31 (1975) 183-187
The crystal structure of paratacamite, Cu2(OH)3Cl
Sample: Substructure, can be considered as the average structure
_database_code_amcsd 0009526
6.827 6.827 14.041 90 90 120 R-3
atom     x     y     z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3)
Cu1      0     0    .5 .00639 .00639 .00095 .00319      0      0
Cu2     .5     0     0 .00742 .00624 .00154 .00312 .00053 .00026
O    .2064 .7936 .0614 .01076 .00766 .00254 .00383 .00394 .00197
Cl       0     0 .1938 .00912 .00912 .00137 .00456      0      0
H      .14   .28   .12
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Paratacamite
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Fleet M E
Download http://scripts.iucr.org/cgi-bin/openurl?genre=article&issn=0108-7681&volume=31&spage=183
Acta Crystallographica B31 (1975) 183-187
The crystal structure of paratacamite, Cu2(OH)3Cl
Sample: Substructure, with disordered oxygens
_database_code_amcsd 0009527
6.827 6.827 14.041 90 90 120 R-3
atom     x    y     z occ B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3)
Cu1      0    0    .5     .00639 .00639 .00095 .00319      0      0
Cu2     .5    0     0     .00742 .00624 .00154 .00312 .00053 .00026
O1    .210 .790  .065 .76
O2    .195 .805  .048 .24
Cl       0    0 .1938     .00912 .00912 .00137 .00456      0      0
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Magnetite
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Fleet M E
Download http://scripts.iucr.org/cgi-bin/openurl?genre=article&issn=0108-7681&volume=37&spage=917
Acta Crystallographica B37 (1981) 917-920
The structure of magnetite
_database_code_amcsd 0009740
8.3941 8.3941 8.3941 90 90 90 *Fd3m
.125 .125 .125
atom     x     y     z B(1,1) B(2,2) B(3,3)  B(1,2)  B(1,3)  B(2,3)
FeT   .125  .125  .125 .00124 .00124 .00124       0       0       0
FeM     .5    .5    .5 .00164 .00164 .00164  .00016  .00016  .00016
O    .2549 .2549 .2549 .00192 .00192 .00192 -.00001 -.00001 -.00001
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Aerugite
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Fleet M E, Barbier J
Download http://scripts.iucr.org/cgi-bin/openurl?genre=article&issn=0108-7681&volume=45&spage=201
Acta Crystallographica B45 (1989) 201-205
Structure of aerugite (Ni8.5As3O16) and interrelated
arsenate and germanate structural series
_database_code_amcsd 0009828
9.8105 9.8105 9.8105 35.312 35.312 35.312 R-3m
atom      x      y      z  occ Biso
Ni1       0     .5     .5 .833 .456
Ni2  .75281 .25478 .25478      .316
As1       0      0      0      .236
As2  .19203 .19203 .19203      .210
O1   .12956 .12956 .12956      .362
O2   .37881 .37881 .37881      .682
O3   .67168 .10604 .10604      .546
O4   .10195 .63450 .63450      .509
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(Ni.45Mg.55)10Ge3O16
 
Fleet M E, Barbier J
Download http://scripts.iucr.org/cgi-bin/openurl?genre=article&issn=0108-7681&volume=45&spage=201
Acta Crystallographica B45 (1989) 201-205
Structure of aerugite (Ni8.5As3O16) and interrelated
arsenate and germanate structural series
_database_code_amcsd 0009829
10.1250 10.1250 10.1250 33.790 33.790 33.790 R-3m
atom      x      y      z  occ Biso
Ni1      .5     .5     .5 .345 .312
Mg1      .5     .5     .5 .655 .312
Ni2       0     .5     .5 .552 .257
Mg2       0     .5     .5 .448 .257
Ni3  .75735 .24897 .24897 .422 .293
Mg3  .75735 .24897 .24897 .578 .293
Gel       0      0      0      .208
Ge2  .18915 .18915 .18915      .222
O1   .12717 .12717 .12717      .416
O2   .37637 .37637 .37637      .382
O3   .65943 .11284 .11284      .397
O4   .12209 .62598 .62598      .389
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Magnetite
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Fleet M E
Download http://scripts.iucr.org/cgi-bin/openurl?genre=article&issn=0108-2701&volume=40&spage=1491
Acta Crystallographica C40 (1984) 1491-1493
The structure of magnetite: two annealed natural magnetites,
Fe3.005O4 and Fe2.96Mg0.04O4
Note: Sample No.633, Fe3.005, annealed at 1373 K for 7 days
_database_code_amcsd 0009994
8.3969 8.3969 8.3969 90 90 90 *Fd3m
.125 .125 .125
atom      x      y      z B(1,1) B(2,2) B(3,3)  B(1,2)  B(1,3)  B(2,3)
FeT    .125   .125   .125 .00138 .00138 .00138       0       0       0
FeM      .5     .5     .5 .00179 .00179 .00179  .00021  .00021  .00021
O    .25468 .25468 .25468 .00212 .00212 .00212 -.00014 -.00014 -.00014
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Magnetite
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Fleet M E
Download http://scripts.iucr.org/cgi-bin/openurl?genre=article&issn=0108-2701&volume=40&spage=1491
Acta Crystallographica C40 (1984) 1491-1493
The structure of magnetite: two annealed natural magnetites,
Fe3.005O4 and Fe2.96Mg0.04O4
Note: Sample No.2741, Fe2.96, annealed at 1073 K for 7 days
_database_code_amcsd 0009995
8.3975 8.3975 8.3975 90 90 90 *Fd3m
.125 .125 .125
atom      x      y      z  occ B(1,1) B(2,2) B(3,3)  B(1,2)  B(1,3)  B(2,3)
FeT    .125   .125   .125 .987 .00130 .00130 .00130       0       0       0
MgT    .125   .125   .125 .013 .00130 .00130 .00130       0       0       0
FeM      .5     .5     .5 .987 .00178 .00178 .00178  .00016  .00016  .00016
MgM      .5     .5     .5 .013 .00178 .00178 .00178  .00016  .00016  .00016
O    .25491 .25491 .25491      .00207 .00207 .00207 -.00012 -.00012 -.00012
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Godlevskite
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Fleet M E
Download http://scripts.iucr.org/cgi-bin/openurl?genre=article&issn=0108-2701&volume=43&spage=2255
Acta Crystallographica C43 (1987) 2255-2257
Structure of godlevskite, Ni9S8
_database_code_amcsd 0010055
9.3359 11.2185 9.4300 90 90 90 C222
atom      x      y      z  occ Biso B(1,1) B(2,2) B(3,3)  B(1,2)  B(1,3)  B(2,3)
Nil  .22010      0      0 .967  .52 .00172 .00078 .00155       0       0  .00022
Fel  .22010      0      0 .033  .52 .00172 .00078 .00155       0       0  .00022
Ni2       0     .5      0 .967  .44 .00155 .00095 .00111       0       0       0
Fe2       0     .5      0 .033  .44 .00155 .00095 .00111       0       0       0
Ni3       0      0 .21521 .967  .54 .00162 .00094 .00162  .00028       0       0
Fe3       0      0 .21521 .033  .54 .00162 .00094 .00162  .00028       0       0
Ni4     .25    .25 .27187 .967  .51 .00146 .00089 .00161 -.00003       0       0
Fe4     .25    .25 .27187 .033  .51 .00146 .00089 .00161 -.00003       0       0
Ni5       0 .23652     .5 .967  .76 .00314 .00067 .00235       0 -.00111       0
Fe5       0 .23652     .5 .033  .76 .00314 .00067 .00235       0 -.00111       0
Ni6       0      0     .5 .967  .74 .00217 .00167 .00174       0       0       0
Ni6       0      0     .5 .033  .74 .00217 .00167 .00174       0       0       0
Ni7  .37369 .68414 .12145 .967  .48 .00142 .00095 .00133  .00008 -.00001 -.00005
Fe7  .37369 .68414 .12145 .033  .48 .00142 .00095 .00133  .00008 -.00001 -.00005
Ni8  .12569 .58779 .37368 .967  .51 .00131 .00128 .00120  .00009  .00006 -.00017
Fe8  .12569 .58779 .37368 .033  .51 .00131 .00128 .00120  .00009  .00006 -.00017
S1   .13268 .61610 .13483       .51 .00142 .00112 .00129 -.00001  .00004 -.00005
S2   .36724 .61693 .36158       .53 .00145 .00139 .00110  .00007 -.00027 -.00021
S3   .38213 .34835 .11982       .56 .00139 .00129 .00147 -.00031 -.00019  .00002
S4   .11977 .38020 .38590       .60 .00181 .00134 .00141  .00023  .00011 -.00016
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Na4Ge9O20
 
Fleet M E
Download http://scripts.iucr.org/cgi-bin/openurl?genre=article&issn=0108-2701&volume=46&spage=1202
Acta Crystallographica C46 (1990) 1202-1204
Refinement of the structure of sodium enneagermanate (Na4Ge9O20)
_database_code_amcsd 0010155
15.0263 15.0263 7.3971 90 90 90 *I4_1/a
0 .25 .125
atom      x      y      z occ  Biso
Na   .08666 .05566 .16931     2.010
Ge1       0    .25   .125  .5  .527
Ge2  .13657 .04603 .70097      .540
Ge3  .09568 .21773 .49080      .509
O1   .09204 .21194 .24544      .801
O2   .08005 .22213 .74549      .655
O3   .18871 .07324 .90670      .817
O4   .02503 .04537 .75873      .848
O5   .15385 .10846 .50551      .789
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Cubanite
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Fleet M E
Download zk/vol132/ZK132_276.pdf
Zeitschrift fur Kristallographie 132 (1971) 276-287
Refinement of the crystal structure of
cubanite and polymorphism of CuFe2S3
Sample: anisotropic refinement
Note: x(S1) corrected
_database_code_amcsd 0010719
6.4679 11.1201 6.2336 90 90 90 Pcmn
atom     x     y     z  B(1,1)  B(2,2)  B(3,3) B(1,2) B(1,3) B(2,3)
Cu   .5797   .25 .1207 .001530 .001688 .006350      0      0      0
Fe   .4131 .4131 .6372 .001530 .001688 .006350      0      0      0
S1   .5692   .25 .7595 .005898 .001140 .005514      0      0      0
S2   .4027 .4137 .2667 .007912 .002497 .006852      0      0      0
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Cubanite
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Fleet M E
Download zk/vol132/ZK132_276.pdf
Zeitschrift fur Kristallographie 132 (1971) 276-287
Refinement of the crystal structure of
cubanite and polymorphism of CuFe2S3
Sample: isotropic refinement
_database_code_amcsd 0010720
6.4679 11.1201 6.2336 90 90 90 Pcmn
atom     x     y     z  Biso
Cu   .5792   .25 .1205 1.221
Fe   .4125 .4131 .6372  .806
S1   .5693   .25 .7595  .637
S2   .4038 .4137 .2672  .837
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Lorandite
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Fleet M E
Download zk/vol138/ZK138_147.pdf
Zeitschrift fur Kristallographie 138 (1973) 147-160
The crystal structure and bonding of lorandite, Tl2As2S4
_database_code_amcsd 0010746
12.28 11.30 6.10 90 104.5 90 P2_1/a
atom      x     y     z Biso B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3)
Tl1   .0519 .3121 .1619      .00459 .00411 .00931 .00000 .01210 .00000
Tl2   .1009 .0560 .7357      .00530 .00411 .00931 .00000 .01459 .00000
As1   .1960 .8353 .2266      .00477 .00293 .00501 .00000 .00640 .00000
As2   .1361 .5865 .5320      .00583 .00254 .00931 .00000 .02563 .00000
S1     .131  .316  .721  3.3
S2     .147  .553  .183  1.6
S3     .174  .786  .577  2.2
S4     .183  .038  .272  1.7
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Magnetite
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Fleet M E
 
Journal of Solid State Chemistry 62 (1986) 75-82
The structure of magnetite: Symmetry of cubic spinels
Note: Sample 633A
Locality: Natural, not provided
_database_code_amcsd 0020586
8.3941 8.3941 8.3941 90 90 90 Fd3m
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 .349 .00124 .00124 .00124       0       0       0
Fe2   .625  .625  .625 .461 .00164 .00164 .00164  .00016  .00016  .00016
O1   .3799 .3799 .3799 .541 .00192 .00192 .00192 -.00001 -.00001 -.00001
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Magnetite
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Fleet M E
 
Journal of Solid State Chemistry 62 (1986) 75-82
The structure of magnetite: Symmetry of cubic spinels
Note: Sample 633C
Locality: Natural, not provided
_database_code_amcsd 0020587
8.3941 8.3941 8.3941 90 90 90 Fd3m
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 .348 .00124 .00124 .00124       0       0       0
Fe2    .625   .625   .625 .465 .00165 .00165 .00165  .00017  .00017  .00017
O1   .37986 .37986 .37986 .541 .00192 .00192 .00192 -.00016 -.00016 -.00016
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Magnetite
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Fleet M E
 
Journal of Solid State Chemistry 62 (1986) 75-82
The structure of magnetite: Symmetry of cubic spinels
Note: Sample 633D
Locality: Natural, not provided
_database_code_amcsd 0020588
8.3985 8.3985 8.3985 90 90 90 Fd3m
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 .339 .00120 .00120 .00120       0       0       0
Fe2    .625   .625   .625 .469 .00166 .00166 .00166  .00018  .00018  .00018
O1   .37987 .37987 .37987 .550 .00195 .00195 .00195 -.00011 -.00011 -.00011
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Magnetite
Download hom/magnetite.pdf
Fleet M E
 
Journal of Solid State Chemistry 62 (1986) 75-82
The structure of magnetite: Symmetry of cubic spinels
Note: Sample 633,MT1B, annealed at 1373 K
Locality: Natural, not provided
_database_code_amcsd 0020589
8.3969 8.3969 8.3969 90 90 90 Fd3m
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   .4 .00137 .00137 .00137      0      0      0
Fe2    .625   .625   .625 .503 .00178 .00178 .00178  .0002  .0002  .0002
O1   .37972 .37972 .37972   .6 .00210 .00210 .00210 -.0001 -.0001 -.0001
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Magnetite
Download hom/magnetite.pdf
Fleet M E
 
Journal of Solid State Chemistry 62 (1986) 75-82
The structure of magnetite: Symmetry of cubic spinels
Note: Sample 633A
Locality: Natural, not provided
_database_code_amcsd 0020590
8.3941 8.3941 8.3941 90 90 90 F-43m
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 .351 .00125 .00125 .00125       0       0       0
Fe2     .5    .5    .5 .342 .00121 .00121 .00121       0       0       0
Fe3  .6253 .6253 .6253 .473 .00168 .00168 .00168  .00018  .00018  .00018
O1   .8722 .8722 .8722 .355 .00126 .00126 .00126  .00044  .00044  .00044
O2   .3817 .3817 .3817 .795 .00282 .00282 .00282 -.00097 -.00097 -.00097
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