American Mineralogist Crystal Structure Database

65 matching records for this search.

Montebrasite
Download hom/montebrasite.pdf
Groat L A, Raudsepp M, Hawthorne F C, Ercit T S, Sherriff B L, Hartman J S
Download am/vol75/AM75_992.pdf
American Mineralogist 75 (1990) 992-1008
The amblygonite-montebrasite series: Characterization by single-crystal
structure refinement, infrared spectroscopy and multinuclear MAS-NMR
spectroscopy
sample AF-47
_database_code_amcsd 0001320
6.713 7.708 7.0194 91.31 117.93 91.77 C-1
atom       x      y      z  Uiso
P    -.01605 .34212 .26653 .0041
Al1        0      0      0 .0048
Al2        0      0     .5 .0046
O1    -.3172  .0154 -.1592 .0066
O2     .2981  .0581  .5743 .0065
O3     .1013 -.2234 -.3897 .0063
O4     .0265  .2362  .1035 .0076
Oh     .0471  .0890 -.2265 .0059
Li     .0696 -.3202  .3101 .0172
H       .183   .129   .848 .0100
Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
 
Montebrasite
Download hom/montebrasite.pdf
Groat L A, Raudsepp M, Hawthorne F C, Ercit T S, Sherriff B L, Hartman J S
Download am/vol75/AM75_992.pdf
American Mineralogist 75 (1990) 992-1008
The amblygonite-montebrasite series: Characterization by single-crystal
structure refinement, infrared spectroscopy and multinuclear MAS-NMR
spectroscopy
sample AF-43
_database_code_amcsd 0001321
6.713 7.711 7.0102 91.22 117.91 91.67 C-1
atom       x      y      z  occ  Uiso
P    -.01576 .34196 .26542      .0052
Al1        0      0      0      .0058
Al2        0      0     .5      .0056
O1    -.3172  .0156 -.1579      .0080
O2     .2983  .0584  .5758      .0079
O3     .1010 -.2236 -.3895      .0075
O4     .0266  .2357  .1026      .0086
Oh     .0442  .0882 -.2278 .911 .0079
F      .0442  .0882 -.2278 .089 .0079
Li1      .06  -.318   .285   .5 .0118
Li2      .08  -.322   .331   .5 .0118
H       .178   .132   .850 .911 .0100
Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
 
Montebrasite
Download hom/montebrasite.pdf
Groat L A, Raudsepp M, Hawthorne F C, Ercit T S, Sherriff B L, Hartman J S
Download am/vol75/AM75_992.pdf
American Mineralogist 75 (1990) 992-1008
The amblygonite-montebrasite series: Characterization by single-crystal
structure refinement, infrared spectroscopy and multinuclear MAS-NMR
spectroscopy
sample A-2
_database_code_amcsd 0001322
6.6984 7.710 6.983 91.06 117.81 91.49 C-1
atom      x      y      z  occ  Uiso
P    -.01538 .34136 .26351     .0054
Al1       0      0      0      .0058
Al2       0      0     .5      .0055
O1   -.3169  .0159 -.1551      .0084
O2    .2980  .0589  .5783      .0087
O3    .1004 -.2227 -.3879      .0079
O4    .0258  .2346  .0998      .0094
Oh    .0391  .0871 -.2306 .706 .0088
F     .0391  .0871 -.2306 .294 .0088
Li1     .05   -.33    .28   .5 .0222
Li2     .08   -.31    .32   .5 .0222
H      .190   .129   .832 .706 .0100
Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
 
Montebrasite
Download hom/montebrasite.pdf
Groat L A, Raudsepp M, Hawthorne F C, Ercit T S, Sherriff B L, Hartman J S
Download am/vol75/AM75_992.pdf
American Mineralogist 75 (1990) 992-1008
The amblygonite-montebrasite series: Characterization by single-crystal
structure refinement, infrared spectroscopy and multinuclear MAS-NMR
spectroscopy
sample A-1
_database_code_amcsd 0001323
6.6837 7.7080 6.9671 90.94 117.75 91.36 C-1
atom       x      y      z  occ  Uiso
P    -.01496 .34095 .26173      .0059
Al1        0      0      0      .0060
Al2        0      0     .5      .0058
O1    -.3163  .0161 -.1523      .0087
O2     .2981  .0594  .5809      .0090
O3     .1001 -.2224 -.3868      .0080
O4     .0259  .2340  .0980      .0102
OH     .0346  .0859 -.2329 .567 .0093
F      .0346  .0859 -.2329 .433 .0093
Li1      .08   -.32    .28   .5 .0277
Li2      .05   -.32    .31   .5 .0277
Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
 
Montebrasite
Download hom/montebrasite.pdf
Groat L A, Raudsepp M, Hawthorne F C, Ercit T S, Sherriff B L, Hartman J S
Download am/vol75/AM75_992.pdf
American Mineralogist 75 (1990) 992-1008
The amblygonite-montebrasite series: Characterization by single-crystal
structure refinement, infrared spectroscopy and multinuclear MAS-NMR
spectroscopy
sample AF-46
_database_code_amcsd 0001324
6.6782 7.7159 6.949 90.82 117.66 91.22 C-1
atom       x      y      z occ  Uiso
P    -.01457 .34047 .26018     .0057
Al1        0      0      0     .0060
Al2        0      0     .5     .0057
O1    -.3160  .0166 -.1500     .0086
O2     .2984  .0597  .5829     .0090
O3     .0998 -.2222 -.3860     .0081
O4     .0260  .2332  .0964     .0101
OH     .0304  .0850 -.2352  .5 .0092
F      .0304  .0850 -.2352  .5 .0092
Li1      .05  -.315   .263  .5 .0251
Li2     .061  -.329   .310  .5 .0251
Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
 
Montebrasite
Download hom/montebrasite.pdf
Groat L A, Raudsepp M, Hawthorne F C, Ercit T S, Sherriff B L, Hartman J S
Download am/vol75/AM75_992.pdf
American Mineralogist 75 (1990) 992-1008
The amblygonite-montebrasite series: Characterization by single-crystal
structure refinement, infrared spectroscopy and multinuclear MAS-NMR
spectroscopy
sample M6116
_database_code_amcsd 0001325
6.644 7.744 6.910 90.35 117.33 91.01 C-1
atom       x      y      z occ  Uiso
P    -.01308  .3319 .25580     .0054
Al1        0      0      0     .0056
Al2        0      0     .5     .0055
O1    -.3148  .0192 -.1426     .0084
O2     .2987  .0609  .5884     .0087
O3     .0995 -.2209 -.3830     .0076
O4     .0290  .2320  .0925     .0097
F      .0191  .0824 -.2413     .0098
Li1     .050  -.320  .2403  .5 .0201
Li2    .0654 -.3239  .3070  .5 .0201
Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
 
Amblygonite
Download hom/amblygonite.pdf
Groat L A, Raudsepp M, Hawthorne F C, Ercit T S, Sherriff B L, Hartman J S
Download am/vol75/AM75_992.pdf
American Mineralogist 75 (1990) 992-1008
The amblygonite-montebrasite series: Characterization by single-crystal
structure refinement, infrared spectroscopy and multinuclear MAS-NMR
spectroscopy
sample AF-65
_database_code_amcsd 0001326
6.6452 7.733 6.9193 90.35 117.44 91.20 C-1
atom       x      y      z  occ  Uiso
P    -.01328 .33910 .25586      .0056
Al1        0      0      0      .0061
Al2        0      0     .5      .0057
O1    -.3152  .0188 -.1425      .0087
O2     .2988  .0606  .5882      .0090
O3     .0995 -.2210 -.3827      .0082
O4     .0285  .2317  .0924      .0097
F      .0194  .0828 -.2410 .881 .0102
OH     .0194  .0828 -.2410 .119 .0102
Li1    .0376 -.3230   .242   .5 .0197
Li2     .051  -.324   .301   .5 .0197
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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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View JMOL 3-D Structure (permalink)
 
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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View JMOL 3-D Structure (permalink)
 
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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View JMOL 3-D Structure (permalink)
 
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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Povondraite
Download hom/povondraite.pdf
Grice J D, Ercit T S, Hawthorne F C
Download am/vol78/AM78_433.pdf
American Mineralogist 78 (1993) 433-436
Povondraite, a redefinition of the tourmaline ferridravite
Note: Atomic parameters updated by Grice on 11/20/2001
Locality: San Francisco mine, Villa Tunari, Bolivia
_database_code_amcsd 0001555
16.186 16.186 7.444 90 90 120 R3m
atom     x     y     z  occ  Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
NaX      0     0 .2277  .80  .023  .0171  .0171  .0340 .00855      0      0
KX       0     0 .2277  .20  .023  .0171  .0171  .0340 .00855      0      0
FeY  .1224 .0612 .6429  .85 .0065  .0044  .0036  .0118  .0022 -.0009 -.0005
MgY  .1224 .0612 .6429  .15 .0065  .0044  .0036  .0118  .0022 -.0009 -.0005
FeZ  .2987 .2627 .6124  .72 .0058  .0041  .0041  .0091  .0021  .0005  .0009
MgZ  .2987 .2627 .6124  .23 .0058  .0041  .0041  .0091  .0021  .0005  .0009
AlZ  .2987 .2627 .6124  .05 .0058  .0041  .0041  .0091  .0021  .0005  .0009
SiT  .1892 .1876     0       .006  .0056  .0043  .0097  .0028 -.0010 -.0010
B    .1097 .2194 .4558      .0095  .0118  .0046  .0078  .0023  .0003  .0006
O1       0     0 .7718  .88  .007 .0077  .0077  .0077 .00385      0      0
OH1      0     0 .7718  .12  .007 .0077  .0077  .0077 .00385      0      0
O2   .0610 .1220 .4905       .010 .0101  .0041  .0130  .0020  .0009  .0018
O3   .2578 .1289 .5123       .009 .0122  .0077  .0088  .0061 -.0026 -.0013
O4   .0924 .1848 .0692       .011 .0082  .0156  .0126  .0078 -.0058 -.0029
O5   .1826 .0913 .0866       .010 .0102  .0040  .0183  .0051  .0005  .0002
O6   .1922 .1829 .7838       .008 .0114  .0069  .0083  .0057 -.0004 -.0016
O7   .2811 .2813 .0754       .010 .0086  .0068  .0119  .0020 -.0002 -.0009
O8   .2070 .2679 .4420       .010 .0053  .0097  .0175  .0045  .0038  .0055
H3   .2411 .1205 .4027        .02
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Bobfergusonite
Download hom/bobfergusonite.pdf
Ercit T S, Hawthorne F C, Cerny P
Download cm/vol24/CM24_605.pdf
The Canadian Mineralogist 24 (1986) 605-614
The crystal structure of bobfergusonite.
_database_code_amcsd 0005212
12.776 12.488 11.035 90 97.2 90 P2_1/n
atom      x      y       z occ  Uiso
MnM1 .13194 .23856 -.00190 .92 .0138
MnM2 .62989 .23753 -.00107 .91 .0137
MnM3 .29562 .14643  .72421 .82 .0113
FeM3 .29562 .14643  .72421 .06 .0113
AlM3 .29562 .14643  .72421 .12 .0113
MnM4 .79574 .14588  .72617 .82 .0125
FeM4 .79574 .14588  .72617 .06 .0125
AlM4 .79574 .14588  .72617 .12 .0125
FeM5 .46125 .16153  .27999 .48 .0108
AlM5 .46125 .16153  .27999 .34 .0108
FeM5 .46125 .16153  .27999 .04 .0108
MgM5 .46125 .16153  .27999 .09 .0108
ZnM5 .46125 .16153  .27999 .05 .0108
AlM6 .96067 .16220  .27950 .80 .0098
FeM6 .96067 .16220  .27950 .20 .0098
MnX1 .24944 .00103 -.00188 .81 .0280
CaX1 .24944 .00103 -.00188 .19 .0280
NaX2      0      0       0 .85 .0309
NaX3     .5      0       0 .81 .0307
NaX4  .3734  .0169   .4972 .59 .0444
NaX5  .8738  .0166   .5004 .58 .0377
P1    .3816  .2183   .0033     .0102
P2    .8826  .2152   .0067     .0105
P3    .2013  .1141   .2578     .0105
P4    .7041  .1134   .2598     .0109
P5    .0597  .0957   .7384     .0118
P6    .5588  .1000   .7400     .0122
O1    .2980  .2105   .5460     .0152
O2    .7979  .2081   .5458     .0159
O3    .4655  .2182   .4503     .0163
O4    .9637  .2141   .4457     .0129
O5    .3290  .3698   .4182     .0225
O6    .8267  .3666   .4151     .0215
O7    .4426  .3508   .6102     .0227
O8    .9444  .3475   .6048     .0243
O9    .1125  .1720   .3151     .0153
O10   .6180  .1743   .3182     .0172
O11   .1343  .1522   .6592     .0226
O12   .6357  .1544   .6613     .0227
O13   .1098  .4102   .3729     .0182
O14   .6116  .4133   .3713     .0195
O15   .1714  .4022   .6215     .0142
O16   .6709  .4005   .6197     .0156
O17   .3011  .1851   .2765     .0171
O18   .8056  .1819   .2753     .0161
O19   .4591  .1710   .7370     .0165
O20   .9596  .1642   .7351     .0101
O21   .2776  .5080   .1785     .0279
O22   .7773  .5072   .1757     .0264
O23   .4651  .4846   .8149     .0208
O24   .9717  .4900   .8150     .0247
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Moydite-(Y)
Download hom/moyditey.pdf
Grice J D, Ercit T S
Download cm/vol24/CM24_675.pdf
The Canadian Mineralogist 24 (1986) 675-678
The crystal structure of moydite
_database_code_amcsd 0005214
9.089 12.244 8.926 90 90 90 Pbca
atom      x     y      z occ  Uiso
Y     .0146 .4991  .2272  .9 .0083
Sm    .0146 .4991  .2272  .1 .0083
B     .0032 .2490  .2415     .0149
C     .2622 .5454  .0268     .0113
O1   -.2792 .4688 -.1692     .0132
O2   -.1267 .4550  .0164     .0166
O3    .3680 .5565 -.0617     .0202
OH4   .1019 .3172  .1534     .0155
OH5  -.0944 .3256  .3258     .0159
OH6   .0879 .1796  .3505     .0176
OH7  -.0844 .1700  .1538     .0165
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Poudretteite
Download hom/poudretteite.pdf
Grice J D, Ercit T S, Van Velthuizen J, Dunn P J
Download cm/vol25/CM25_763.pdf
The Canadian Mineralogist 25 (1987) 763-766
Poudretteite, KNa2B3Si12O30, a new member of the osumilite group from
Mont Saint-Hilaire, Quebec, and its crystal structure
Locality: Mont Saint-Hilaire, Quebec, Canada
_database_code_amcsd 0005217
10.253 10.253 13.503 90 90 120 P6/mcc
atom     x       y      z U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
K        0       0    .25  .0164  .0164  .0205  .0082      0      0
Na     1/3     2/3    .25  .0105  .0105  .0235  .0052      0      0
B        0      .5    .25  .0093  .0081  .0070  .0047      0      0
Si   .06952 .33761 .11333  .0062  .0074  .0060  .0036  .0002 -.0006
O1   .0821   .3921      0  .0225  .0156  .0054  .0103      0      0
O2   .1892   .2820  .1333  .0110  .0156  .0165  .0091 -.0017 -.0033
O3   .1004   .4710  .1873  .0097  .0104  .0077  .0051  .0012 -.0029
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Foordite
Download hom/foordite.pdf
Ercit T S, Cerny P
Download cm/vol26/CM26_899.pdf
The Canadian Mineralogist 26 (1988) 899-903
The crystal structure of foordite
_database_code_amcsd 0005219
17.093 4.877 5.558 90 90.85 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)
Sn        0 .24046    .25  .0197  .0235  .0251      0  .0013      0
Nb   .33007 .25807 .32770  .0130  .0144  .0150  .0001 -.0008 -.0001
O1    .4269  .4201  .4013  .0138  .0197  .0250 -.0022 -.0020  .0005
O2    .3574  .0419  .0692  .0171  .0197  .0212  .0013  .0003 -.0022
O3    .2192  .0632  .3527  .0152  .0160  .0168 -.0012  .0001 -.0019
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Nalipoite
Download hom/nalipoite.pdf
Ercit T S
Download cm/vol29/CM29_569.pdf
The Canadian Mineralogist 29 (1991) 569-573
The crystal structure of nalipoite
_database_code_amcsd 0005274
6.884 9.976 4.927 90 90 90 Pmnb
atom     x      y      z U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Na     1/4  .8857  .7636  .0103  .0249  .0223      0      0 -.0079
Li   .5002  .6541  .7915  .0121  .0163  .0141 -.0003 -.0011 -.0007
P      1/4 .09802 .20247  .0061  .0081  .0072      0      0  .0005
O1     1/4  .1198  .8911  .0107  .0151  .0076      0      0  .0005
O2   .0668  .1623  .3243  .0076  .0114  .0110  .0017  .0012  .0003
O3     1/4  .9454  .2578  .0117  .0079  .0140      0      0  .0009
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Wodginite
Download hom/wodginite.pdf
Ercit T S, Hawthorne F C, Cerny P
Download cm/vol30/CM30_597.pdf
The Canadian Mineralogist 30 (1992) 597-611
The wodginite group. I. Structural crystallography
Sample: CX-1, partially ordered
_database_code_amcsd 0005276
9.500 11.465 5.139 90 90.51 90 C2/c
atom     x     y     z occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
LiA      0 .6637   .25 .06  .0247  .0219  .0261      0  .0038      0
MnA      0 .6637   .25 .47  .0247  .0219  .0261      0  .0038      0
FeA      0 .6637   .25 .16  .0247  .0219  .0261      0  .0038      0
SnA      0 .6637   .25 .07  .0247  .0219  .0261      0  .0038      0
NbA      0 .6637   .25 .04  .0247  .0219  .0261      0  .0038      0
TaA      0 .6637   .25 .20  .0247  .0219  .0261      0  .0038      0
LiB      0 .1681   .25 .01  .0240  .0232  .0220      0  .0041      0
MnB      0 .1681   .25 .07  .0240  .0232  .0220      0  .0041      0
FeB      0 .1681   .25 .16  .0240  .0232  .0220      0  .0041      0
SnB      0 .1681   .25 .30  .0240  .0232  .0220      0  .0041      0
ZrB      0 .1681   .25 .05  .0240  .0232  .0220      0  .0041      0
NbB      0 .1681   .25 .03  .0240  .0232  .0220      0  .0041      0
TaB      0 .1681   .25 .38  .0240  .0232  .0220      0  .0041      0
LiC  .2493 .4146 .2497 .01  .0240  .0226  .0195 -.0007  .0040  .0001
MnC  .2493 .4146 .2497 .07  .0240  .0226  .0195 -.0007  .0040  .0001
FeC  .2493 .4146 .2497 .04  .0240  .0226  .0195 -.0007  .0040  .0001
SnC  .2493 .4146 .2497 .05  .0240  .0226  .0195 -.0007  .0040  .0001
ZrC  .2493 .4146 .2497 .01  .0240  .0226  .0195 -.0007  .0040  .0001
NbC  .2493 .4146 .2497 .14  .0240  .0226  .0195 -.0007  .0040  .0001
TaC  .2493 .4146 .2497 .68  .0240  .0226  .0195 -.0007  .0040  .0001
O1    .137  .056  .075      .0542  .0299  .0360 -.0011  .0274 -.0050
O2    .140  .444  .574      .0350  .0282  .0260  .0078 -.0083 -.0124
O3    .116  .304  .097      .0241  .0225  .0285  .0104 -.0020 -.0033
O4    .114  .186  .585      .0297  .0337  .0361  .0026  .0025 -.0079
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Wodginite
Download hom/wodginite.pdf
Ercit T S, Hawthorne F C, Cerny P
Download cm/vol30/CM30_597.pdf
The Canadian Mineralogist 30 (1992) 597-611
The wodginite group. I. Structural crystallography
Sample: A-17, ferroan
_database_code_amcsd 0005277
9.460 11.421 5.119 90 90.40 90 C2/c
atom     x     y     z occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
LiA      0 .6634   .25 .01  .0179  .0202  .0197      0  .0004      0
MnA      0 .6634   .25 .41  .0179  .0202  .0197      0  .0004      0
FeA      0 .6634   .25 .33  .0179  .0202  .0197      0  .0004      0
SnA      0 .6634   .25 .04  .0179  .0202  .0197      0  .0004      0
TiA      0 .6634   .25 .02  .0179  .0202  .0197      0  .0004      0
NbA      0 .6634   .25 .03  .0179  .0202  .0197      0  .0004      0
TaA      0 .6634   .25 .16  .0179  .0202  .0197      0  .0004      0
MnB      0 .1680   .25 .05  .0157  .0161  .0172      0  .0008      0
FeB      0 .1680   .25 .14  .0157  .0161  .0172      0  .0008      0
SnB      0 .1680   .25 .33  .0157  .0161  .0172      0  .0008      0
TiB      0 .1680   .25 .14  .0157  .0161  .0172      0  .0008      0
NbB      0 .1680   .25 .03  .0157  .0161  .0172      0  .0008      0
TaB      0 .1680   .25 .31  .0157  .0161  .0172      0  .0008      0
MnC  .2488 .4143 .2493 .04  .0192  .0200  .0201 -.0005  .0002      0
FeC  .2488 .4143 .2493 .05  .0192  .0200  .0201 -.0005  .0002      0
SnC  .2488 .4143 .2493 .04  .0192  .0200  .0201 -.0005  .0002      0
TiC  .2488 .4143 .2493 .02  .0192  .0200  .0201 -.0005  .0002      0
NbC  .2488 .4143 .2493 .16  .0192  .0200  .0201 -.0005  .0002      0
TaC  .2488 .4143 .2493 .69  .0192  .0200  .0201 -.0005  .0002      0
O1    .133  .056  .082      .0293  .0250  .0287 -.0029  .0031  .0053
O2    .143  .446  .571      .0271  .0249  .0225  .0031 -.0066 -.0026
O3    .120  .305  .098      .0285  .0189  .0273  .0022 -.0028 -.0024
O4    .115  .185  .583      .0220  .0254  .0301  .0047      0 -.0004
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Wodginite
Download hom/wodginite.pdf
Ercit T S, Hawthorne F C, Cerny P
Download cm/vol30/CM30_597.pdf
The Canadian Mineralogist 30 (1992) 597-611
The wodginite group. I. Structural crystallography
Sample: A-17h, ferroan
Note: heated
_database_code_amcsd 0005278
9.450 11.442 5.083 90 91.045 90 C2/c
atom     x     y     z occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
LiA      0 .6601   .25 .01  .0176  .0193  .0247      0  .0010      0
MnA      0 .6601   .25 .54  .0176  .0193  .0247      0  .0010      0
FeA      0 .6601   .25 .42  .0176  .0193  .0247      0  .0010      0
TaA      0 .6601   .25 .01  .0176  .0193  .0247      0  .0010      0
FeB      0 .1687   .25 .14  .0114  .0112  .0187      0  .0012      0
SnB      0 .1687   .25 .43  .0114  .0112  .0187      0  .0012      0
TiB      0 .1687   .25 .19  .0114  .0112  .0187      0  .0012      0
TaB      0 .1687   .25 .24  .0114  .0112  .0187      0  .0012      0
NbC  .2488 .4133 .2480 .19  .0181  .0181  .0239 -.0005  .0002  .0001
TaC  .2488 .4133 .2480 .81  .0181  .0181  .0239 -.0005  .0002  .0001
O1    .135  .058  .080      .0263  .0189  .0394 -.0019  .0076  .0017
O2    .146  .449  .563      .0233  .0199  .0280  .0025  .0002 -.0013
O3    .121  .304  .105      .0241  .0146  .0278 -.0013  .0030 -.0011
O4    .114  .184  .584      .0239  .0222  .0262  .0039  .0036 -.0039
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Lithiowodginite
Download hom/lithiowodginite.pdf
Ercit T S, Hawthorne F C, Cerny P
Download cm/vol30/CM30_597.pdf
The Canadian Mineralogist 30 (1992) 597-611
The wodginite group. I. Structural crystallography
Sample: TSE-76
_database_code_amcsd 0005279
9.4536 11.4977 5.0775 90 90.51 90 C2/c
atom     x     y     z occ Biso
LiA      0  .662   .25 .55  1.0
MnA      0  .662   .25 .45  1.0
FeB      0 .1699   .25 .01  1.0
SnB      0 .1699   .25 .21  1.0
TaB      0 .1699   .25 .78  1.0
NbC  .2451 .4122  .248 .13  1.0
TaC  .2451 .4122  .248 .87  1.0
O1    .147  .062  .090      1.0
O2    .131  .456  .543      1.0
O3    .116  .322  .074      1.0
O4    .119  .180  .584      1.0
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Alumotantite
Download hom/alumotantite.pdf
Ercit T S, Hawthorne F C, Cerny P
Download cm/vol30/CM30_653.pdf
The Canadian Mineralogist 30 (1992) 653-662
The crystal structure of alumotantite: Its relation to
the structures of simpsonite and the (Al,Ga)(Ta,Nb)O4 compounds
_database_code_amcsd 0005280
4.473 11.308 4.775 90 90 90 Pbcn
atom    x      y    z Biso B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3)
Ta      0 .16817  .25       .0062  .0004  .0055      0 -.0002      0
Al      0  .4346  .25  .44
O1   .222   .312 .086       .0045  .0013  .0063 -.0008 -.0003 -.0002
O2   .266   .058 .073       .0132  .0002  .0090  .0000 -.0098  .0000
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Simpsonite
Download hom/simpsonite.pdf
Ercit T S, Cerny P, Hawthorne F C
Download cm/vol30/CM30_663.pdf
The Canadian Mineralogist 30 (1992) 663-671
The crystal chemistry of simpsonite
_database_code_amcsd 0005281
7.381 7.381 4.516 90 90 120 P3
atom     x     y    z U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Ta   .1118 .3910    0  .0085  .0088  .0119  .0042  .0009  .0003
Al1   .423  .303 .496  .0120  .0149  .0139  .0059  .0014  .0007
Al2      0     0 .499  .0087  .0087  .0159      0      0      0
O1    .246  .062 .730  .0077  .0125  .0148 -.0002  .0020  .0007
O2    .392  .472 .777  .0261  .0464  .0154  .0295 -.0055 -.0070
O3    .192  .238 .274  .0231  .0146  .0111  .0102 -.0067 -.0024
O4    .482  .111 .265  .0112  .0239  .0210 -.0003  .0063  .0046
O5     1/3   2/3 .194  .0095  .0095  .0053  .0048      0      0
OH6    2/3   1/3 .691  .0354  .0354  .0098      0      0  .0177
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Vesuvianite
Download hom/vesuvianite.pdf
Groat L A, Hawthorne F C, Ercit T S
Download cm/vol30/CM30_1065.pdf
The Canadian Mineralogist 30 (1992) 1065-1075
The role of fluorine in vesuvianite: A crystal-structure study
Sample: V12
_database_code_amcsd 0005282
15.522 15.522 11.802 90 90 90 *P4/nnc
.25 .25 .25
atom        x       y      z occ  Uiso
SiZ1      .75     .25      0     .0060
SiZ2  -.18089  .04110 .87099     .0062
SiZ3  -.08314 -.15084 .36482     .0072
CaX1      .75     .25    .25     .0076
CaX2  -.18919  .04379 .37990     .0079
CaX3  -.10132 -.18123 .88698     .0169
CaX4      .75     .75 .14934     .0099
AlY1A     .75     .75  .0358 .81 .0109
MgY1A     .75     .75  .0358 .08 .0109
FeY1A     .75     .75  .0358 .09 .0109
TiY1A     .75     .75  .0358 .02 .0109
AlY2        0       0      0 .81 .0072
MgY2        0       0      0 .08 .0072
FeY2        0       0      0 .09 .0072
TiY2        0       0      0 .02 .0072
AlY3  -.11203  .12089 .12640 .81 .0067
MgY3  -.11203  .12089 .12640 .08 .0067
FeY3  -.11203  .12089 .12640 .09 .0067
TiY3  -.11203  .12089 .12640 .02 .0067
O1    -.21915  .17269 .08546     .0082
O2    -.11732  .15964 .27828     .0089
O3    -.04911  .22149 .07643     .0083
O4    -.06227  .10658 .47022     .0084
O5    -.17019  .01500 .17833     .0099
O6     .88108 -.27075 .06013     .0132
O7     .05579  .17308 .32192     .0115
O8    -.06098 -.09101 .06618     .0088
O9    -.14454 -.14454    .25     .0102
O10A      .75     .75  .8661     .0151
OH    -.00480  .06155 .13637     .0095
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Vesuvianite
Download hom/vesuvianite.pdf
Groat L A, Hawthorne F C, Ercit T S
Download cm/vol30/CM30_1065.pdf
The Canadian Mineralogist 30 (1992) 1065-1075
The role of fluorine in vesuvianite: A crystal-structure study
Sample: V27
_database_code_amcsd 0005283
15.558 15.558 11.805 90 90 90 *P4/nnc
.25 .25 .25
atom        x       y      z occ  Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
SiZ1      .75     .25      0            .0063  .0063  .0058      0      0      0
SiZ2  -.18083  .04030 .87134            .0056  .0066  .0065 -.0001 -.0002  .0007
SiZ3  -.08302 -.15077 .36466            .0114  .0051  .0060  .0001  .0001 -.0002
CaX1      .75     .25    .25 .99        .0143  .0103  .0081      0      0      0
NaX1      .75     .25    .25 .01        .0143  .0103  .0081      0      0      0
CaX2  -.18912  .04380 .37967 .99        .0070  .0099  .0077  .0010 -.0007  .0003
NaX2  -.18912  .04380 .37967 .01        .0070  .0099  .0077  .0010 -.0007  .0003
CaX3  -.10004 -.17951 .88558 .99        .0113  .0099  .0184  .0026 -.0049 -.0026
NaX3  -.10004 -.17951 .88558 .01        .0113  .0099  .0184  .0026 -.0049 -.0026
CaX4      .75     .75 .13981 .99        .0069  .0069  .0256      0      0      0
NaX4      .75     .75 .13981 .01        .0069  .0069  .0256      0      0      0
AlY1A     .75     .75  .0659 .73 .0066
MgY1A     .75     .75  .0659 .10 .0066
TiY1A     .75     .75  .0659 .08 .0066
FeY1A     .75     .75  .0659 .09 .0066
AlY1B     .75     .75  .0333 .73 .0066
MgY1B     .75     .75  .0333 .10 .0066
TiY1B     .75     .75  .0333 .08 .0066
FeY1B     .75     .75  .0333 .09 .0066
AlY2        0       0      0 .73        .0061  .0058  .0075  .0006  .0002  .0003
MgY2        0       0      0 .10        .0061  .0058  .0075  .0006  .0002  .0003
TiY2        0       0      0 .08        .0061  .0058  .0075  .0006  .0002  .0003
FeY2        0       0      0 .09        .0061  .0058  .0075  .0006  .0002  .0003
AlY3  -.11165  .12058 .12695 .73        .0084  .0071  .0069 -.0007  .0013 -.0004
MgY3  -.11165  .12058 .12695 .10        .0084  .0071  .0069 -.0007  .0013 -.0004
TiY3  -.11165  .12058 .12695 .08        .0084  .0071  .0069 -.0007  .0013 -.0004
FeY3  -.11165  .12058 .12695 .09        .0084  .0071  .0069 -.0007  .0013 -.0004
O1    -.21997  .17262 .08522            .0121  .0070  .0072  .0008  .0001  .0004
O2    -.11677  .15967 .27911            .0085  .0086  .0097 -.0011 -.0022  .0000
O3    -.04923  .22180 .07596            .0087  .0070  .0076 -.0005 -.0003 -.0005
O4    -.06178  .10619 .47002            .0087  .0072  .0080  .0007 -.0009  .0009
O5    -.17033  .01483 .17876            .0101  .0142  .0081  .0047  .0014 -.0009
O6     .88181 -.27135 .05954            .0275  .0089  .0100  .0040  .0026  .0027
O7     .05602  .17430 .32218            .0083  .0109  .0112  .0017  .0006 -.0007
O8    -.06078 -.09047 .06683            .0071  .0075  .0105  .0007  .0027  .0014
O9    -.14426 -.14426    .25            .0139  .0139  .0070 -.0024 -.0006  .0006
O10A      .75     .75  .8380     .0127
O10B      .75     .75  .8824     .0127
OH    -.00465  .06220 .13571 .70        .0056  .0090  .0057 -.0007 -.0002 -.0011
F     -.00465  .06220 .13571 .28        .0056  .0090  .0057 -.0007 -.0002 -.0011
Cl    -.00465  .06220 .13571 .02        .0056  .0090  .0057 -.0007 -.0002 -.0011
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Vesuvianite
Download hom/vesuvianite.pdf
Groat L A, Hawthorne F C, Ercit T S
Download cm/vol30/CM30_1065.pdf
The Canadian Mineralogist 30 (1992) 1065-1075
The role of fluorine in vesuvianite: A crystal-structure study
Sample: V4
_database_code_amcsd 0005284
15.563 15.563 11.806 90 90 90 *P4/nnc
.25 .25 .25
atom        x       y      z occ  Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
SiZ1      .75     .25      0            .0075  .0075  .0061      0      0      0
SiZ2  -.18110  .04051 .87127            .0063  .0080  .0069 -.0003 -.0002  .0005
SiZ3  -.08262 -.15057 .36466            .0117  .0058  .0067  .0005  .0002  .0001
CaX1      .75     .25    .25            .0158  .0086  .0065      0      0      0
CaX2  -.18893  .04375 .37951            .0075  .0104  .0077  .0007 -.0005  .0004
CaX3  -.10040 -.17965 .88627            .0117  .0104  .0174  .0022 -.0041 -.0020
CaX4      .75     .75 .14025            .0104  .0104  .0272      0      0      0
AlY1A     .75     .75  .0708 .75 .0063
MgY1A     .75     .75  .0708 .09 .0063
FeY1A     .75     .75  .0708 .13 .0063
TiY1A     .75     .75  .0708 .02 .0063
MnY1A     .75     .75  .0708 .01 .0063
AlY1B     .75     .75  .0392 .75 .0063
MgY1B     .75     .75  .0392 .09 .0063
FeY1B     .75     .75  .0392 .13 .0063
TiY1B     .75     .75  .0392 .02 .0063
MnY1B     .75     .75  .0392 .01 .0063
AlY2        0       0      0 .75        .0069  .0062  .0086  .0001  .0006  .0005
MgY2        0       0      0 .09        .0069  .0062  .0086  .0001  .0006  .0005
FeY2        0       0      0 .13        .0069  .0062  .0086  .0001  .0006  .0005
TiY2        0       0      0 .02        .0069  .0062  .0086  .0001  .0006  .0005
MnY2        0       0      0 .01        .0069  .0062  .0086  .0001  .0006  .0005
AlY3  -.11277  .12102 .12651 .75        .0084  .0081  .0077  .0000  .0009 -.0009
MgY3  -.11277  .12102 .12651 .09        .0084  .0081  .0077  .0000  .0009 -.0009
FeY3  -.11277  .12102 .12651 .13        .0084  .0081  .0077  .0000  .0009 -.0009
TiY3  -.11277  .12102 .12651 .02        .0084  .0081  .0077  .0000  .0009 -.0009
MnY3  -.11277  .12102 .12651 .01        .0084  .0081  .0077  .0000  .0009 -.0009
O1    -.21990  .17274 .08566            .0136  .0085  .0091  .0005 -.0002  .0003
O2    -.11682  .15984 .27887            .0090  .0105  .0101 -.0006 -.0027  .0010
O3    -.04919  .22171 .07559            .0104  .0068  .0078  .0000 -.0008  .0000
O4    -.06179  .10600 .47040            .0096  .0073  .0088 -.0006 -.0010  .0011
O5    -.16981  .01553 .17865            .0106  .0139  .0139  .0010 -.0007  .0098
O6     .88244 -.27133 .05923            .0254  .0116  .0125  .0046  .0032  .0032
O7     .05604  .17422 .32198            .0092  .0126  .0112  .0018  .0015  .0004
O8    -.06064 -.09015 .06641            .0077  .0092  .0114  .0015  .0028  .0010
O9    -.14393 -.14393    .25            .0142  .0142  .0070  .0016 -.0004  .0004
O10A      .75     .75  .8507     .0152
O10B      .75     .75  .8812     .0152
OH    -.00418  .06230 .13570 .59        .0070  .0084  .0051 -.0020 -.0006 -.0010
F     -.00418  .06230 .13570 .41        .0070  .0084  .0051 -.0020 -.0006 -.0010
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Vesuvianite
Download hom/vesuvianite.pdf
Groat L A, Hawthorne F C, Ercit T S
Download cm/vol30/CM30_1065.pdf
The Canadian Mineralogist 30 (1992) 1065-1075
The role of fluorine in vesuvianite: A crystal-structure study
Sample: V33
_database_code_amcsd 0005285
15.538 15.538 11.786 90 90 90 *P4/nnc
.25 .25 .25
atom        x       y      z occ  Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
SiZ1      .75     .25      0            .0068  .0068  .0060      0      0      0
SiZ2  -.18097  .04035 .87121            .0055  .0060  .0066  .0004 -.0004  .0005
SiZ3  -.08293 -.15062 .36465            .0099  .0051  .0062 -.0003  .0001  .0001
CaX1      .75     .25    .25            .0170  .0077  .0065      0      0      0
CaX2  -.18908  .04425 .37937            .0063  .0090  .0072  .0009 -.0005  .0001
CaX3  -.10062 -.17962 .88753            .0093  .0084  .0170  .0013 -.0035 -.0020
CaX4      .75     .75 .14147            .0111  .0111  .0171      0      0      0
AlY1A     .75     .75  .0747 .75 .0052
MgY1A     .75     .75  .0747 .10 .0052
FeY1A     .75     .75  .0747 .11 .0052
TiY1A     .75     .75  .0747 .02 .0052
MnY1A     .75     .75  .0747 .02 .0052
AlY1B     .75     .75  .0436 .75 .0052
MgY1B     .75     .75  .0436 .10 .0052
FeY1B     .75     .75  .0436 .11 .0052
TiY1B     .75     .75  .0436 .02 .0052
MnY1B     .75     .75  .0436 .02 .0052
AlY2        0       0      0 .75        .0057  .0064  .0090  .0008 -.0001  .0007
MgY2        0       0      0 .10        .0057  .0064  .0090  .0008 -.0001  .0007
FeY2        0       0      0 .11        .0057  .0064  .0090  .0008 -.0001  .0007
TiY2        0       0      0 .02        .0057  .0064  .0090  .0008 -.0001  .0007
MnY2        0       0      0 .02        .0057  .0064  .0090  .0008 -.0001  .0007
AlY3  -.11239  .12085 .12675 .75        .0077  .0072  .0076 -.0006  .0008 -.0001
MgY3  -.11239  .12085 .12675 .10        .0077  .0072  .0076 -.0006  .0008 -.0001
FeY3  -.11239  .12085 .12675 .11        .0077  .0072  .0076 -.0006  .0008 -.0001
TiY3  -.11239  .12085 .12675 .02        .0077  .0072  .0076 -.0006  .0008 -.0001
MnY3  -.11239  .12085 .12675 .02        .0077  .0072  .0076 -.0006  .0008 -.0001
O1    -.21981  .17311 .08541            .0129  .0075  .0094  .0008  .0007  .0021
O2    -.11679  .15997 .27914            .0096  .0088  .0109 -.0018 -.0039 -.0003
O3    -.04840  .22178 .07583            .0097  .0059  .0068  .0007  .0013  .0000
O4    -.06142  .10631 .47040            .0075  .0068  .0085  .0003  .0008  .0017
O5    -.17025  .01516 .17909            .0086  .0123  .0091  .0039  .0019 -.0015
O6     .88171 -.27182 .05783            .0202  .0103  .0110  .0032  .0030  .0030
O7     .05618  .17355 .32117            .0070  .0152  .0114  .0019  .0013  .0023
O8    -.06060 -.09045 .06637            .0067  .0079  .0105  .0001  .0022  .0013
O9    -.14457 -.14457    .25            .0120  .0120  .0083 -.0038 -.0004  .0004
O10A      .75     .75  .8552     .0152
O10B      .75     .75  .8764     .0152
OH    -.00398  .06138 .13612 .53        .0058  .0085  .0038 -.0013 -.0011 -.0004
F     -.00398  .06138 .13612 .47        .0058  .0085  .0038 -.0013 -.0011 -.0004
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Hydropyrochlore
Download hom/hydropyrochlore.pdf
Ercit T S, Hawthorne F C, Cerny P
Download cm/vol32/CM32_415.pdf
The Canadian Mineralogist 32 (1994) 415-420
The structural chemistry of kalipyrochlore, a "hydropyrochlore"
_database_code_amcsd 0005370
10.604 10.604 10.604 90 90 90 *Fd3m
.125 .125 .125
atom      x     y     z occ  Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Nb        0     0     0 .90 .0259  .0259  .0259  .0259 -.0065 -.0065 -.0065
Ti        0     0     0 .10 .0259  .0259  .0259  .0259 -.0065 -.0065 -.0065
SrA      .5    .5    .5 .05 .0042
CaA      .5    .5    .5 .01 .0042
WatA' .5100 .5100 .5100  .5 .0042
O     .3120  .125  .125 .68 .0159
OH    .3120  .125  .125 .32 .0159
Wat'   .398  .398  .331 .58 .0500
K'     .398  .398  .331 .10 .0500
Wat"   .407  .407  .407 .58 .0500
K"     .407  .407  .407 .10 .0500
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Ferritungstite
Download hom/ferritungstite.pdf
Ercit T S, Robinson G W
Download cm/vol32/CM32_567.pdf
The Canadian Mineralogist 32 (1994) 567-574
A refinement of the structure of ferritungstite from Kalzas mountain, Yukon, and
observations on the tungsten pyrochlores
Locality: Kalzas mountain, Yukon, Canada
_database_code_amcsd 0005408
10.352 10.352 10.352 90 90 90 *Fd3m
.125 .125 .125
atom     x    y    z occ  Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
FeB      0    0    0 .27        .0258  .0258  .0258 -.0067 -.0067 -.0067
WB       0    0    0 .73        .0258  .0258  .0258 -.0067 -.0067 -.0067
CaA     .5   .5   .5 .06 .0200
NaA     .5   .5   .5 .02 .0200
H2OA    .5   .5   .5 .59 .0200
O    .3101 .125 .125 .78 .0197
OH   .3101 .125 .125 .22 .0197
Wat'  .375 .375 .375 .80 .1264
K'    .375 .375 .375 .20 .1264
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Gaultite
 
Ercit T S, Van Velthuizen J
Download cm/vol32/CM32_855.pdf
The Canadian Mineralogist 32 (1994) 855-863
Gaultite, a new zeolite-like mineral species from Mont Saint-Hilaire, Quebec,
and its crystal structure
Locality: Mont Saint-Hilaire, Quebec, Canada
_database_code_amcsd 0005410
10.231 39.91 10.339 90 90 90 F2dd
atom     x      y      z occ  Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Zn     .25 .05464 .33774            .0116  .0105  .0106 -.0006  .0022  .0013
Si1  .2810 .16421  .0909            .0091  .0106  .0084  .0015 -.0019 -.0003
Si2  .2461 .09015  .0554            .0099  .0097  .0096  .0010 -.0022  .0003
Si3  .5355 .07200  .0439            .0079  .0098  .0082  .0016 -.0006 -.0004
Si4  .6058      0      0            .0095  .0082  .0093      0      0  .0013
Na1  .0445 .12519  .3003            .0284  .0220  .0273  .0006 -.0118  .0047
Na2' .3275  .2396  .0561  .5
Na2" .3622  .2534  .0871  .5
O1   .5082 .03154  .0355            .0139  .0089  .0206  .0014  .0037  .0003
O2   .3993 .09110  .0116            .0069  .0188  .0150  .0029 -.0019 -.0009
O3   .2105 .12776  .1113            .0147  .0129  .0182 -.0029  .0039 -.0027
O4   .5772 .08149  .1914            .0156  .0293  .0080 -.0013 -.0005 -.0017
O5   .4174 .16520  .1708            .0115  .0198  .0106 -.0001 -.0040 -.0004
O6   .1466 .08424  .4480            .0147  .0107  .0111  .0027  .0047 -.0001
O7   .2141 .06228  .1568            .0290  .0154  .0134 -.0044 -.0043  .0034
O8   .1914 .00868  .3740            .0160  .0117  .0139  .0001  .0026  .0024
O9   .1861 .19363  .1328            .0152  .0147  .0238  .0032 -.0010 -.0041
OW1  .1347  .1602  .4621            .0287  .0162  .0273  .0028  .0014  .0023
OW2  .1693  .2768  .1296            .0190  .0204  .0248 -.0040  .0036 -.0014
OW3  .4831  .2517  .2210     .0332
H1    .146   .180   .445       .01
H2    .070   .160   .511       .01
H3    .085   .269   .144       .01
H4    .180   .287   .204       .01
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Murataite-(Y)
Download hom/murataitey.pdf
Ercit T S, Hawthorne F C
Download cm/vol33/CM33_1223.pdf
The Canadian Mineralogist 33 (1995) 1223-1229
Murataite, a UB12 derivative structure with condensed Keggin molecules
_database_code_amcsd 0005476
14.886 14.886 14.886 90 90 90 F-43m
atom      x      y      z  occ  Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
YX    .1812      0      0  .37        .0064  .0079  .0079      0      0  .0011
DyX   .1812      0      0  .05        .0064  .0079  .0079      0      0  .0011
HoX   .1812      0      0  .02        .0064  .0079  .0079      0      0  .0011
ErX   .1812      0      0  .05        .0064  .0079  .0079      0      0  .0011
TmX   .1812      0      0  .01        .0064  .0079  .0079      0      0  .0011
YbX   .1812      0      0  .05        .0064  .0079  .0079      0      0  .0011
LuX   .1812      0      0  .01        .0064  .0079  .0079      0      0  .0011
NaX   .1812      0      0  .35        .0064  .0079  .0079      0      0  .0011
CaX   .1812      0      0  .06        .0064  .0079  .0079      0      0  .0011
MnX   .1812      0      0  .03        .0064  .0079  .0079      0      0  .0011
TiM1  .1629  .1629  .5087  .76        .0072  .0072  .0095 -.0001 -.0014 -.0014
NbM1  .1629  .1629  .5087  .13        .0072  .0072  .0095 -.0001 -.0014 -.0014
NaM1  .1629  .1629  .5087  .11        .0072  .0072  .0095 -.0001 -.0014 -.0014
ZnM2 -.1722 -.1722 -.1722  .48        .0065  .0065  .0065  .0020  .0020  .0020
FeM2 -.1722 -.1722 -.1722  .25        .0065  .0065  .0065  .0020  .0020  .0020
NaM2 -.1722 -.1722 -.1722  .16        .0065  .0065  .0065  .0020  .0020  .0020
TiM2 -.1722 -.1722 -.1722  .11        .0065  .0065  .0065  .0020  .0020  .0020
ZnT      .5     .5     .5  .89 .0135
SiT      .5     .5     .5  .11 .0135
O1    .2976  .0729  .0729      .0085
O2    .3962  .3962   .742  .82 .0100
O3    .5738  .5738  .5738      .0056
O4      .25    .25   .767 1/12 .0100
O5     .015    .25    .25  .70 .0132
F5     .015    .25    .25  .30 .0132
O6    -.079  -.079  -.079  .45 .0116
F6    -.079  -.079  -.079  .55 .0116
F      .106   .106   .085  1/3 .0100
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Vesuvianite
Download hom/vesuvianite.pdf
Groat L A, Hawthorne F C, Lager G A, Schultz A J, Ercit T S
Download cm/vol34/CM34_1059.pdf
The Canadian Mineralogist 34 (1996) 1059-1070
X-ray and neutron crystal-structure refinements of a boron-bearing vesuvianite
Sample: X-ray data, 298 K
_database_code_amcsd 0005515
15.736 15.736 11.720 90 90 90 *P4/nnc
.25 .25 .25
atom       x       y      z occ  Uiso
SiZ1     .75     .25      0     .0101
SiZ2 -.17845  .04337 .87235     .0128
SiZ3 -.08377 -.14983 .36469     .0100
CaX1     .75     .25    .25     .0119
CaX2 -.19065  .04532 .37977     .0117
CaX3 -.10155 -.17959 .89776     .0193
CaX4     .75     .75  .1440  .5 .0148
FeY1     .75     .75  .0595  .5 .0181
AlY2       0       0      0     .0086
AlY3 -.11154  .12045 .12800 .79 .0093
FeY3 -.11154  .12045 .12800 .21 .0093
BT1    .0529   .0529    .25 .43 .0100
AlT1   .0529   .0529    .25 .18 .0100
BT2      .25     .25    .25     .0100
O1    -.2199   .1730  .0849     .0131
O2    -.1211   .1608  .2833     .0153
O3    -.0418   .2251  .0775     .0153
O4    -.0617   .1045  .4711     .0133
O5    -.1716   .0112  .1796     .0138
O6    -.1210  -.2770  .0537     .0170
O7a    .0561   .1746  .3201 .47 .0170
O7b    .0438   .1472  .3072 .53 .0170
O8    -.0606  -.0918  .0674     .0111
O9    -.1460  -.1460    .25     .0138
O10      .75     .75  .8647 .60 .0580
O11   -.0014   .0580  .1451     .0193
O12    .1780   .2735  .2040 .20 .0120
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Vesuvianite
Download hom/vesuvianite.pdf
Groat L A, Hawthorne F C, Lager G A, Schultz A J, Ercit T S
Download cm/vol34/CM34_1059.pdf
The Canadian Mineralogist 34 (1996) 1059-1070
X-ray and neutron crystal-structure refinements of a boron-bearing vesuvianite
Sample: neutron data, 15 K
_database_code_amcsd 0005516
15.725 15.725 11.716 90 90 90 *P4/nnc
.25 .25 .25
atom       x       y      z occ  Uiso
SiZ1     .75     .25      0     .0051
SiZ2 -.17861  .04330 .87219     .0086
SiZ3 -.08392 -.15005 .36464     .0049
CaX1     .75     .25    .25     .0085
CaX2 -.19057  .04537 .38016     .0090
CaX3 -.10175 -.17934 .89736     .0201
CaX4     .75     .75  .1427  .5 .0170
FeY1     .75     .75  .0588  .5 .0168
AlY2       0       0      0     .0003
AlY3 -.11174  .12042 .12844 .79 .0035
FeY3 -.11174  .12042 .12844 .21 .0035
BT1   .05207  .05207    .25 .43 .0330
AlT1  .05207  .05207    .25 .18 .0330
BT2      .25     .25    .25     .0170
H1     .4603   .4873  .3032     .0650
O1   -.22023  .17287 .08453     .0087
O2   -.12103  .16090 .28337     .0118
O3   -.04198  .22508 .07781     .0115
O4   -.06153  .10423 .47154     .0086
O5   -.17154  .01172 .18009     .0091
O6   -.12085 -.27678 .05290     .0113
O7a   .05546  .17608 .31925 .43 .0071
O7b   .04553  .14752 .30690 .57 .0132
O8   -.06027 -.09210 .06682     .0077
O9   -.14627 -.14627    .25     .0087
O10      .75     .75 .86801 .55 .0220
O11  -.00124  .05765 .14630     .0213
O12   .17532  .22656 .29539 .22 .0590
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Dugganite
Download hom/dugganite.pdf
Lam A E, Groat L A, Ercit T S
Download cm/vol36/CM36_823.pdf
The Canadian Mineralogist 36 (1998) 823-830
The crystal structure of dugganite, Pb3Zn3TeAs2O14
_database_code_amcsd 0005548
8.460 8.460 5.206 90 90 120 P321
atom     x     y     z U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Te        0    0     0  .0305  .0305  .0158  .0153      0      0
As      1/3  2/3 .5294  .0237  .0237  .0369  .0119      0      0
Pb   .59472    0     0  .0359  .0380  .0303  .0190  .0010  .0020
Zn    .2466    0    .5  .0343  .0286  .0248  .0143 -.0007 -.0014
O1     .122 .212  .217  .0325  .0363  .0247  .0109  .0043 -.0050
O2     .467 .200  .339  .0502  .0671  .0398  .0048  .0178 -.0077
O3      1/3  2/3  .239  .0407  .0407  .0668  .0203      0      0
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Vuonnemite
Download hom/vuonnemite.pdf
Ercit T S, Cooper M A, Hawthorne F C
Download cm/vol36/CM36_1311.pdf
The Canadian Mineralogist 36 (1998) 1311-1320
The crystal structure of vuonnemite, Na11TiNb2(Si2O7)2(PO4)2O3(F,OH),
a phosphate-bearing sorosilicate of the lomonosovite group
Locality: Ilimaussaq, Greenland
_database_code_amcsd 0005581
5.4984 7.161 14.450 92.60 95.30 90.60 P-1
atom      x      y      z  Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Si1  .18415 .21928 .69712        .0064  .0048  .0072  .0000  .0009  .0000
Si2  .19844 .79366 .68464        .0064  .0049  .0070  .0002  .0009  .0005
P    .31392 .25633 .06638        .0086  .0073  .0073  .0000  .0010 -.0005
Nb   .30112 .49172 .28387        .0050  .0057  .0063  .0003  .0009  .0003
Ti   .97235 .00088 .50786 .0058
Na1   .1832  .9821  .8997        .0251  .0158  .0192  .0036  .0009 -.0004
Na2   .1953  .5079  .8660        .0232  .0138  .0171 -.0025 -.0036 -.0009
Na3   .4945  .2406  .5010        .0119  .0154  .0200 -.0037  .0079 -.0060
Na4   .7053  .9926  .7358        .0188  .0205  .0142 -.0005  .0021  .0004
Na5   .2493  .7369  .0803        .0271  .0154  .0200  .0015  .0046  .0037
Na6       0     .5     .5        .0179  .0194  .0203 -.0028  .0071 -.0021
O1    .4349  .3235  .7427        .0106  .0130  .0126 -.0046  .0006  .0007
O2    .2036  .0057  .7350        .0180  .0058  .0099  .0016  .0016  .0000
O3    .1614  .8017  .5738        .0131  .0099  .0072  .0019  .0008  .0007
O4    .4602  .7099  .7190        .0101  .0122  .0147  .0053 -.0015 -.0002
O5    .0518  .6964  .2550        .0100  .0104  .0110  .0039  .0024 -.0002
O6    .3231  .5156  .4057        .0142  .0183  .0086  .0001  .0018 -.0005
O7    .2563  .4304  .1302        .0144  .0079  .0092  .0014  .0022 -.0009
O8    .2369  .0734  .1081        .0217  .0087  .0156 -.0024  .0039  .0010
O9    .1602  .2094  .5855        .0114  .0100  .0081 -.0009  .0008 -.0001
O10   .4118  .7422  .9434        .0087  .0168  .0212  .0003  .0044 -.0034
O11   .1710  .2745  .9710        .0247  .0157  .0103  .0022 -.0057 -.0012
O12   .0173  .3163  .2722        .0116  .0144  .0142  .0062  .0029  .0022
O13   .2687  .0024  .4230        .0175  .0201  .0171 -.0007  .0032  .0002
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Vuonnemite
Download hom/vuonnemite.pdf
Ercit T S, Cooper M A, Hawthorne F C
Download cm/vol36/CM36_1311.pdf
The Canadian Mineralogist 36 (1998) 1311-1320
The crystal structure of vuonnemite, Na11TiNb2(Si2O7)2(PO4)2O3(F,OH),
a phosphate-bearing sorosilicate of the lomonosovite group
Locality: Lovozero, Kola Peninsula, Russia
_database_code_amcsd 0005582
5.4970 7.1630 14.437 92.55 95.30 90.61 P-1
atom      x      y      z U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Si1  .18446 .21937 .69737  .0081  .0067  .0088  .0002  .0008  .0001
Si2  .19918 .79300 .68471  .0078  .0068  .0083  .0002  .0008  .0005
P    .31393 .25693 .06612  .0105  .0090  .0092  .0002  .0012 -.0007
Nb   .30111 .49199 .28413  .0070  .0079  .0086  .0001  .0008  .0005
Ti   .97299 .00048 .50810  .0082  .0082  .0064 -.0004  .0006  .0009
Na1   .1837  .9822 .89983  .0261  .0174  .0203  .0037  .0008 -.0007
Na2   .1936  .5082 .86520  .0302  .0163  .0208 -.0020 -.0036 -.0012
Na3   .4945  .2418 .50112  .0159  .0199  .0256 -.0042  .0087 -.0065
Na4   .7060  .9918 .73624  .0203  .0242  .0159 -.0055  .0015 -.0003
Na5   .2507  .7368 .08094  .0320  .0162  .0214  .0020  .0057  .0035
Na6       0     .5     .5  .0181  .0209  .0223 -.0031  .0069 -.0023
O1    .4355  .3240 .74295  .0123  .0155  .0138 -.0059  .0003 -.0000
O2    .2034  .0048 .73487  .0201  .0058  .0107  .0015  .0007  .0004
O3    .1624  .8012 .57348  .0161  .0112  .0086  .0010  .0004  .0012
O4    .4615  .7095 .71855  .0115  .0143  .0173  .0052 -.0020 -.0010
O5    .0526  .6962 .25513  .0110  .0123  .0136  .0038  .0026 -.0004
O6    .3242  .5166 .40636  .0157  .0218  .0106  .0000  .0021 -.0011
O7    .2552  .4307 .13009  .0169  .0100  .0109  .0016  .0028 -.0009
O8    .2370  .0730 .10740  .0248  .0100  .0173 -.0029  .0042  .0012
O9    .1610  .2093 .58525  .0145  .0111  .0088 -.0008  .0008  .0003
O10   .4113  .7415 .94321  .0119  .0188  .0237  .0007  .0054 -.0021
O11   .1729  .2752 .97009  .0273  .0175  .0133  .0014 -.0067 -.0008
O12   .0176  .3174 .27290  .0141  .0174  .0165 -.0068  .0028  .0024
O13   .2699  .0026 .42335  .0165  .0184  .0130 -.0015  .0028  .0007
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Choloalite
Download hom/choloalite.pdf
Lam A E, Groat L A, Grice J D, Ercit T S
Download cm/vol37/CM37_721.pdf
The Canadian Mineralogist 37 (1999) 721-729
The crystal structure of choloalite
_database_code_amcsd 0005603
12.520 12.520 12.520 90 90 90 P4_132
atom     x      y      z occ  Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Te   .0812  .4406  .3401     .0224  .0204  .0265  .0201  .0034  .0047 -.0005
Cu    .125  .2321 -.5179 .93 .0197  .0193  .0199  .0199 -.0011  .0011  .0091
Sb    .125  .2321 -.5179 .07 .0197  .0193  .0199  .0199 -.0011  .0011  .0091
Pb1  .1927  .1927  .1927 .90 .0378  .0378  .0378  .0378 -.0073 -.0073 -.0073
Ca1  .1927  .1927  .1927 .10 .0378  .0378  .0378  .0378 -.0073 -.0073 -.0073
Pb2    3/8    3/8    3/8 .90 .0265  .0265  .0265  .0265 -.0076 -.0076 -.0076
Ca2    3/8    3/8    3/8 .10 .0265  .0265  .0265  .0265 -.0076 -.0076 -.0076
O1   .0261  .1205  .2682     .0413
O2   .1759  .3274  .3738     .0232
O3   .1857  .5200  .2613     .0248
Cl     7/8    7/8    7/8 .92 .0548  .0548  .0548  .0548  .0024  .0024  .0024
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Ordonezite
Download hom/ordonezite.pdf
Ercit T S, Foord E E, Fitzpatrick J J
Download cm/vol40/CM40_1207.pdf
The Canadian Mineralogist 40 (2002) 1207-1210
Ordonezite from the Theodoso Soto Mine, Sapioris, Durango, Mexico:
New data and structure refinement
Locality: Theodoso Soto Mine, Sapioris, Durango, Mexico
_database_code_amcsd 0005790
4.6638 4.6638 9.263 90 90 90 P4_2/mnm
atom    x    y     z  Biso B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3)
Zn      0    0     0   .59  .0059  .0059  .0020 -.0002      0      0
Sb      0    0 .3322   .30  .0029  .0029  .0011 -.0001      0      0
O1   .315 .315     0    .4
O2   .304 .304  .325    .5
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Manitobaite
 
Tait K T, Ercit T S, Abdu Y A, Cerny P, Hawthorne F C
 
The Canadian Mineralogist 49 (2011) 1221-1242
The crystal structure and crystal chemistry of manitobaite,
ideally (Na16_)Mn2+25Al8(PO4)30, from Cross Lake, Manitoba
Note: green sample
Locality: Cross Lake, Manitoba, Canada
_database_code_amcsd 0018618
13.4517 12.5266 26.6765 90 101.582 90 Pc
atom        x       y       z occ  Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Mn1    .27507  .48754  .53463     .0110  .0090  .0096  .0142 -.0008  .0014  .0008
Mn2    .08521  .51473  .23568     .0098  .0144  .0092  .0056 -.0009  .0018  .0009
Mn3    .38701  .01272  .43005     .0086  .0101  .0059  .0095  .0014  .0008  .0007
Mn4    .04125  .25301 -.20979     .0203  .0186  .0128  .0319 -.0008  .0111 -.0010
Mn5    .22275  .24635  .57565     .0093  .0030  .0043  .0222 -.0008  .0064  .0007
Mn6    .87662  .48637 -.06323     .0097  .0084  .0115  .0091  .0000  .0014  .0005
Mn7    .43438  .24765  .38375     .0105  .0102  .0051  .0182 -.0017  .0078 -.0027
Mn8    .82869  .25261 -.01776     .0144  .0100  .0104  .0236  .0000  .0059 -.0005
Mn9    .17913 -.01368  .13076     .0104  .0115  .0097  .0095  .0013  .0012 -.0017
Mn10  -.01129 -.01214  .33218     .0077  .0101  .0094  .0040 -.0017  .0020 -.0009
Fe1    .19871  .39896  .34672     .0059  .0072  .0054  .0053  .0012  .0019  .0013
Fe2    .59775  .39878 -.05414     .0081  .0086  .0056  .0096 -.0003  .0010  .0001
Fe3    .99429  .60248  .04841     .0085  .0082  .0080  .0085  .0032  .0001 -.0017
Fe4    .49414  .09107  .04032     .0111  .0095  .0158  .0070 -.0009 -.0007 -.0001
Fe5    .77060  .40985  .32664     .0077  .0085  .0060  .0094 -.0001  .0038  .0010
Fe6    .06581  .10090  .02103     .0111  .0116  .0098  .0113 -.0018  .0010 -.0018
Fe7    .26967  .10208 -.18088     .0095  .0096  .0086  .0102  .0027  .0020 -.0012
Fe8    .66696 -.10120 -.07847     .0091  .0098  .0095  .0083 -.0002  .0026  .0025
FeX1   .17085  .58558  .42249 .67 .0086  .0098  .0069  .0095 -.0009  .0029 -.0015
AlX1   .17085  .58558  .42249 .21 .0086  .0098  .0069  .0095 -.0009  .0029 -.0015
MgX1   .17085  .58558  .42249 .12 .0086  .0098  .0069  .0095 -.0009  .0029 -.0015
FeX2   .09331  .08534  .44465 .68 .0081  .0073  .0087  .0071 -.0014 -.0011 -.0016
MgX2   .09331  .08534  .44465 .32 .0081  .0073  .0087  .0071 -.0014 -.0011 -.0016
MnM1   .40036  .39500  .14503  .5 .0139  .0156  .0122  .0133 -.0020  .0015  .0010
FeM1   .40036  .39500  .14503  .5 .0139  .0156  .0122  .0133 -.0020  .0015  .0010
FeM2   .86433  .10538  .22203  .5 .0055  .0043  .0095  .0031  .0011  .0015 -.0020
MnM2   .86433  .10538  .22203  .5 .0055  .0043  .0095  .0031  .0011  .0015 -.0020
MnY1   .63196  .25018  .18278 .36 .0211  .0128  .0110  .0431 -.0037  .0142 -.0070
CaY1   .63196  .25018  .18278 .64 .0211  .0128  .0110  .0431 -.0037  .0142 -.0070
CaZ1   .48574  .48313  .33333 .28 .0097  .0088  .0071  .0125 -.0004  .0007  .0030
CaZ1   .48574  .48313  .33333 .72 .0097  .0088  .0071  .0125 -.0004  .0007  .0030
CaZ2   .77802  .01716  .03361 .16 .0130  .0169  .0135  .0085 -.0006  .0026 -.0009
MnZ2   .77802  .01716  .03361 .84 .0130  .0169  .0135  .0085 -.0006  .0026 -.0009
Al1    .79378  .40085 -.24963 .79 .0091
Fe1    .79378  .40085 -.24963 .21 .0091
Al2    .69337  .08254 -.15735 .93 .0111
Fe2    .69337  .08254 -.15735 .07 .0111
Al3    .57167  .41841  .52499 .99 .0033
Fe3    .57167  .41841  .52499 .01 .0033
Al4    .47177 -.09752  .11731 .84 .0038
Fe4    .47177 -.09752  .11731 .16 .0038
Al5    .37517  .59176  .22079 .89 .0053
Fe5    .37517  .59176  .22079 .11 .0053
Al6    .96963  .41774  .12540 .68 .0028
Fe6    .96963  .41774  .12540 .32 .0028
Al7   -.11089 -.09417  .14659 .71 .0158
Fe7   -.11089 -.09417  .14659 .29 .0158
Al8    .29588  .08395  .24195 .52 .0127
Fe8    .29588  .08395  .24195 .48 .0127
P1     .40209  .13488  .14892     .0030
P2     .70153  .34258 -.14612     .0066
P3     .30164  .34793  .25316     .0091
P4     .60162  .13727 -.05494     .0063
P5     .09175  .35266  .45270     .0063
P6     .38732  .46137  .43812     .0062
P7     .20519  .13444  .34885     .0062
P8     .05946  .36547  .01903     .0082
P9     .26781  .36553 -.18399     .0070
P10    .18424  .53436  .13790     .0073
P11   -.01674  .53784  .33383     .0071
P12    .49305  .35253  .05063     .0075
P13    .86212  .36354  .21862     .0127
P14    .78071  .46791  .03942     .0081
P15    .58616  .47773  .23731     .0112
P16    .56239  .15909  .51283     .0065
P17    .90474  .35027 -.33908     .0066
P18    .36003  .15004  .70594     .0094
P19    .17276 -.14959  .41438     .0099
P20    .45212  .35515  .61159     .0100
P21    .81270  .14356 -.24362     .0040
P22    .28217  .03770  .53366     .0079
P23   -.03645  .15884  .11323     .0108
P24    .99742  .86386  .05301     .0087
P25    .66298  .36209  .42220     .0078
P26    .07951 -.03460  .22874     .0066
P27    .48318  .03183  .32755     .0059
P28    .77030  .14964  .31600     .0069
P29    .87667  .03750 -.07163     .0080
P30    .67915  .02383  .12999     .0048
Na1    .58711  .01517  .22905 .72 .0053
Ca1    .58711  .01517  .22905 .28 .0053
Na2    .67265  .48283  .13788 .64 .0104
Ca2    .67265  .48283  .13788 .36 .0104
Na3     .7783   .7265  .04229     .0243
Na4     .2800   .2288  .03146     .0289
Na5     .1823   .2689  .13214     .0279
Na6     .8829   .7743 -.06103     .0238
Na7    .32117   .2532  .47428     .0123
Na8    .52955   .2480  .27670 .93 .0125
Na9     .3820  -.2751  .42969 .99 .0183
Na10    .1266   .7510  .17767     .0123
Na11    .9843   .2745  .33739 .93 .0163
Na12    .4874   .2275 -.17186     .0256
Na13    .0844   .2286  .23757 .99 .0212
Na14   .72405   .2534  .07897     .0170
Na15    .9333   .2464 -.11579 .93 .0156
Na16A   .5869   .2584  -.2831 .45  .027
Na16B   .6768   .2455   .6541 .55  .037
O1      .2157  -.0369  .55875     .0091
O2      .3082   .5281  .45960     .0046
O3      .5526   .2423 -.07616     .0081
O4      .1419   .4256 -.00312     .0156
O5      .2672  -.0947  .39937     .0142
O6      .0307   .4315  .06254     .0170
O7      .5675   .3456  .37889     .0092
O8      .3126   .2592 -.16320     .0112
O9      .1037   .2592  .03920     .0100
O10     .9626   .3513 -.02450     .0065
O11     .0575   .0976  .10099     .0156
O12     .1041   .4660  .15834     .0120
O13     .9486   .7598  .03040     .0106
O14     .6578   .0992  .50275     .0105
O15     .1671   .3473 -.22442     .0032
O16     .3448   .4172 -.21388     .0129
O17     .7442   .4056 -.18626     .0121
O18     .3527   .3466  .57063     .0050
O19     .5321   .4158  .58863     .0068
O20     .7002   .5388  .05777     .0117
O21     .2443   .4358 -.14177     .0139
O22     .4782   .1618  .46357     .0085
O23     .1347   .6220  .10101     .0160
O24     .7861   .3333 -.09712     .0133
O25     .7441   .4243  .40206     .0135
O26     .9338   .4226 -.38092     .0107
O27     .2078  -.2567  .43725     .0128
O28     .4160  -.0399  .35359     .0057
O29     .6307   .4298  .46454     .0109
O30     .8377   .4021  .08442     .0148
O31     .3977   .2575  .72980     .0137
O32     .5981   .2696  .53140     .0069
O33     .9434   .4199  .19349     .0152
O34     .1758   .3383  .50052     .0132
O35     .0574   .2412   .4292     .0179
O36     .8353   .0808 -.28988     .0135
O37     .3520   .2357  .12195     .0090
O38     .1340  -.0858  .45503     .0131
O39     .0851  -.1569  .36618     .0097
O40     .8293   .4406  .25769     .0185
O41     .3866   .3306  .30186     .0152
O42     .6666   .2286 -.16624     .0130
O43     .7689   .3374  .17650     .0107
O44     .8135  -.0357 -.04471     .0092
O45     .4444   .0971  .68327     .0084
O46     .5009   .5439  .25249     .0112
O47     .1578   .2407  .32789     .0115
O48    -.0884   .4744  .36085     .0075
O49     .8645   .0941  .30139     .0110
O50     .6288   .4081  .28293     .0189
O51     .3378   .3751  .39965     .0132
O52     .6046  -.0526  .14860     .0077
O53     .4929   .2449  .62732     .0091
O54     .4478   .3950  .48267     .0113
O55     .0191  -.0951  .18236     .0109
O56     .7273   .0740  .35189     .0165
O57     .9993   .3346 -.29549     .0156
O58     .0016   .2712  .13359     .0173
O59     .2438   .5963   .1838     .0180
O60     .9263   .1256 -.03436     .0101
O61     .7335   .3806  .00169     .0145
O62     .3376   .1147  .57543     .0102
O63     .4549   .2504  .02053     .0125
O64     .8187   .1026 -.11683     .0109
O65     .8467   .5405  .01414     .0141
O66     .0164   .0390  .25565     .0072
O67     .8090   .2509  .34555     .0133
O68     .5727   .3234  .09851     .0163
O69     .2475   .4604  .11107     .0136
O70     .4522   .5346  .41105     .0148
O71     .6598   .5557  .21891     .0131
O72    -.0751   .6144  .29081     .0157
O73     .3314   .0832  .74857     .0130
O74     .3450   .4189  .21420     .0134
O75     .4315   .4180  .65766     .0096
O76     .7170   .1038  .17244     .0090
O77     .2364   .0675  .30558     .0068
O78     .0455   .6191  .36917     .0141
O79     .5492   .4019  .19203     .0189
O80     .9105   .2658  .24579     .0170
O81     .1299   .4240  .41313     .0127
O82     .2208   .1147  .49404     .0180
O83     .5201   .0974  .55388     .0071
O84     .2665   .1623  .66292     .0071
O85    -.0765   .1028  .15428     .0186
O86     .1288  -.1220  .26605     .0077
O87     .0468   .4610  .30830     .0112
O88     .4382   .0581  .11045     .0037
O89     .3506  -.0275  .50570     .0124
O90     .1575   .0324  .20642     .0097
O91     .7082   .2569  .44322     .0159
O92    -.1212   .1644  .06483     .0113
O93     .7692   .2541 -.26036     .0133
O94     .4276   .0946  .28069     .0133
O95     .5406   .4294  .01605     .0055
O96     .5218   .0714 -.03358     .0055
O97     .5284   .1185  .36695     .0096
O98    -.0001   .4053  .46792     .0081
O99     .4027   .4079  .06671     .0096
O100    .0979   .8463  .09005     .0180
O101    .6967   .1581 -.01362     .0129
O102    .7318   .0802 -.22270     .0116
O103    .9531  -.0296  -.0935     .0181
O104    .6349   .0694 -.09713     .0077
O105    .6104   .4017 -.13406     .0114
O106    .3183   .0772  .17134     .0112
O107    .1241   .0736  .36999     .0117
O108    .9177   .9237  .07648     .0139
O109    .6867   .1697  .26900     .0122
O110    .9147   .1551 -.20436     .0138
O111    .2092   .4018  .26655     .0084
O112    .4951   .1667  .18886     .0138
O113    .3019   .1508  .38952     .0116
O114    .8158   .4044 -.32021     .0129
O115    .0183   .9365  .00970     .0117
O116    .5602  -.0384  .30651     .0065
O117    .6384   .0874  .08163     .0131
O118    .8662   .2417  -.3630     .0181
O119    .7632  -.0443  .11237     .0169
O120    .2656   .2389  .23025     .0213
Download AMC data (View Text File)
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View JMOL 3-D Structure (permalink)
 
Manitobaite
 
Tait K T, Ercit T S, Abdu Y A, Cerny P, Hawthorne F C
 
The Canadian Mineralogist 49 (2011) 1221-1242
The crystal structure and crystal chemistry of manitobaite,
ideally (Na16_)Mn2+25Al8(PO4)30, from Cross Lake, Manitoba
Note: brown sample
Locality: Cross Lake, Manitoba, Canada
_database_code_amcsd 0018619
13.4499 12.5046 26.6148 90 101.221 90 Pc
atom         x        y        z occ   Uiso U(1,1) U(2,2) U(3,3)  U(1,2)  U(1,3)  U(2,3)
Mn1    .275289  .488393  .535181     .01113 .00980 .01328 .01084 -.00104  .00330  .00029
Mn2    .084665  .511012  .235879     .00369 .00533 .00499 .00107 -.00011  .00140 -.00087
Mn3    .388493  .013166  .429833     .00539 .00481 .00521 .00637  .00017  .00163 -.00085
Mn4    .039362  .253828 -.212158     .01915 .01595 .01367 .02879 -.00095  .00670 -.00128
Mn5    .223740  .247211  .577391     .01022 .00467 .00353 .02546 -.00087  .01037  .00149
Mn6    .875860  .487213 -.063037     .01339 .01544 .01344 .01058  .00100  .00072  .00222
Mn7    .434902  .248667  .381585     .01324 .00891 .00537 .02676  .00347  .00673 -.00044
Mn8    .829743  .252777 -.016628     .01397 .01060 .00878 .02342 -.00442  .00548 -.00223
Mn9    .180012 -.011333  .131105     .01787 .02006 .01786 .01454  .00237  .00056 -.00111
Mn10  -.010780 -.011785  .331872     .00716 .00968 .00604 .00530 -.00298  .00031 -.00163
Fe1    .198527  .398349  .346680     .00923 .01055 .00785 .01027  .00015  .00443  .00096
Fe2    .597455  .397580 -.054478     .01133 .01370 .00906 .01114  .00164  .00220  .00369
Fe3    .992960  .603527  .048612     .00666 .00884 .00822 .00242 -.00084 -.00016  .00048
Fe4    .494370  .091271  .041046     .01080 .01047 .01141 .00978 -.00159  .00012 -.00172
Fe5    .770588  .409639  .326560     .00609 .00569 .00867 .00423  .00026  .00179  .00209
Fe6    .066056 1.102577  .020953     .00714 .00810 .00525 .00620 -.00027 -.00325 -.00107
Fe7    .270389  .103308 -.181010     .01067 .01118 .00626 .01427 -.00039  .00170  .00035
Fe8    .667519 -.101813 -.079244     .00492 .00483 .00498 .00521  .00122  .00162  .00600
FeX1   .171047  .585961  .423389 .70 .00874 .00863 .00789 .00931 -.00083  .00080  .00057
AlX1   .171047  .585961  .423389 .30 .00874 .00863 .00789 .00931 -.00083  .00080  .00057
FeX2   .093311  .085168  .445086 .62 .00632 .00695 .00657 .00507 -.00095  .00026  .00043
AlX2   .093311  .085168  .445086 .38 .00632 .00695 .00657 .00507 -.00095  .00026  .00043
MnM1   .398564  .393158  .145179 .50 .01428 .01842 .01422 .00902  .00064 -.00023  .00306
FeM1   .398564  .393158  .145179 .50 .01428 .01842 .01422 .00902  .00064 -.00023  .00306
FeM2   .866058  .107348  .221745 .50 .00586 .00604 .00601 .00559  .00094  .00132 -.00404
MnM2   .866058  .107348  .221745 .50 .00586 .00604 .00601 .00559  .00094  .00132 -.00404
CaY1    .62967   .25097  .177303 .66 .01998 .00856 .00898 .04212 -.00099  .00423 -.00124
MnY1    .62967   .25097  .177303 .34 .01998 .00856 .00898 .04212 -.00099  .00423 -.00124
CaZ1   .487283  .484311  .333293 .16 .00866 .00867 .00938 .00742 -.00409  .00033  .00348
MnZ1   .487283  .484311  .333293 .84 .00866 .00867 .00938 .00742 -.00409  .00033  .00348
CaZ2   .777816   .01746  .033332 .27 .01491 .01880 .01330 .01183  .00056  .00104 -.00055
MnZ2   .777816   .01746  .033332 .73 .01491 .01880 .01330 .01183  .00056  .00104 -.00055
Na1     .59115   .01595  .229211 .61 .00749
Ca1     .59115   .01595  .229211 .39 .00749
Na2     .67392   .48572  .137898 .64 .01596
Ca2     .67392   .48572  .137898 .36 .01596
Na3     .77758   .72828   .04320 .83 .02469
Na4     .27766   .23226   .03604     .02821
Na5     .17900   .26727   .13857 .64  .0327
Na6     .88371   .77215  -.06119     .02042
Na7     .32368   .25332   .47543     .01254
Na8     .53007   .24815   .27562 .90 .01437
Na9     .38295  -.27238   .43047 .91 .02453
Na10    .12781   .74978   .17951     .01491
Na11    .98501   .27302   .33573 .80 .02071
Na12    .48787   .22765  -.17178 .90 .02836
Na13    .08484   .22981   .23605 .66  .0242
Na14    .72461   .25403   .07985 .81 .01986
Na15    .93188   .24718  -.11657 .92 .01751
Na16A   .59083   .25046  -.28804 .35  .0245
Na16B   .67976   .24262   .64754 .53  .0495
Al1     .79342   .40049 -.250217 .75 .01107
Fe1     .79342   .40049 -.250217 .25 .01107
Al2     .69418   .08221 -.157387 .90 .01052
Fe2     .69418   .08221 -.157387 .10 .01052
Al3     .57235   .41914  .525267     .00351
Al4     .47268  -.09917  .117278 .80 .00208
Fe4     .47268  -.09917  .117278 .20 .00208
Al5     .37424   .59111  .221204 .85 .00431
Fe5     .37424   .59111  .221204 .15 .00431
Al6     .96999   .41537  .125472 .65 .00488
Fe6     .96999   .41537  .125472 .35 .00488
Al7    -.10993  -.09204  .146562 .60 .01560
Fe7    -.10993  -.09204  .146562 .40 .01560
Al8     .29549   .08434  .242488 .55 .01013
Fe8     .29549   .08434  .242488 .45 .01013
P1      .40451   .13325  .149780     .00270
P2      .70158   .34239 -.146100     .00683
P3      .30326   .34825  .254888     .01117
P4      .60296   .13651 -.053852     .00400
P5      .09267   .35153  .453335     .00817
P6      .38566   .46182  .438171     .00596
P7      .20642   .13427  .350232     .00983
P8      .05772   .36556  .019263     .00412
P9      .26631   .36545 -.183968     .00297
P10     .18281   .53312  .137842     .00137
P11    -.01870   .53721  .334166     .00215
P12     .49317   .35141  .051195     .00500
P13     .86100   .36353  .218308     .01234
P14     .78064   .46884  .039804     .00417
P15     .58530   .47681  .236910     .00742
P16     .56115   .15930  .512140     .00521
P17     .90598   .35024 -.338620     .00485
P18     .35949   .15185  .706162     .00834
P19     .17135  -.14968  .414128     .00700
P20     .45191   .35655  .611792     .00828
P21     .81359   .14265 -.244013     .00365
P22     .28070   .03746  .533001     .01142
P23    -.03808   .15713  .112944     .00717
P24     .99974   .86526  .052822     .01038
P25     .66273   .36195  .422512     .00906
P26     .07963  -.03521  .228426     .01205
P27     .48299   .03191  .328111     .00939
P28     .77105   .15108  .315770     .00953
P29     .87654   .03654 -.071562     .00686
P30     .67863   .02137  .129560     .00855
O1      .21674  -.03608   .55823     .00800
O2      .30747   .52669   .45980     .00884
O3      .55305   .24152  -.07716     .00662
O4      .13792   .42569  -.00332      .0156
O5      .26556  -.09814   .39878      .0161
O6      .02764   .43360   .06233     .01349
O7      .56643   .34517   .37922     .00524
O8      .30991   .26048  -.16335     .01285
O9      .10025   .25998   .03795     .01167
O10     .96005   .35101  -.02412     .00439
O11     .05505   .09923   .10029     .01215
O12     .10441   .46673   .15967     .00723
O13     .95140   .75988   .02974     .01015
O14     .65420   .10117   .50142     .01293
O15     .16566   .34821  -.22387     .00663
O16     .34273   .41832  -.21353      .0158
O17     .74498   .40956  -.18626     .00833
O18     .35094   .34781   .57111     .00242
O19     .52839   .41795   .58836     .00889
O20     .69992   .53628   .05839     .01143
O21     .24399   .43814  -.14169     .01137
O22     .47675   .16285   .46343     .01086
O23     .13444   .62318   .10132      .0145
O24     .78532   .33406  -.09730     .01150
O25     .74106   .42447   .40152      .0167
O26     .93476   .42518  -.38113     .00639
O27     .20255  -.25660   .43799     .01348
O28     .41603  -.03911   .35302     .00676
O29     .62840   .42879   .46387     .01291
O30     .83757   .40431   .08445      .0160
O31     .39359   .25942   .72939      .0148
O32     .59542   .26980   .53243     .00873
O33     .94045   .41976   .19318      .0153
O34     .17881   .33998   .50054     .01211
O35     .05775   .23797   .43070      .0172
O36     .83398   .07894  -.29107     .00786
O37     .35373   .23522   .12187     .00944
O38     .13296  -.08505   .45456     .01144
O39     .08643  -.15824   .36562     .00984
O40     .82687   .44146   .25733      .0181
O41     .38564   .33355   .30288      .0154
O42     .66691   .22807  -.16540     .01098
O43     .76580   .34054   .17681     .01007
O44     .81219  -.03374  -.04447     .01054
O45     .44443   .09943   .68411     .00792
O46     .50033   .54248   .25414     .01367
O47     .15971   .24161   .32926     .01223
O48    -.09081   .47377   .36042     .00991
O49     .86311   .09522   .30078      .0157
O50     .62893   .41009   .28331      .0185
O51     .33591   .37573   .40039     .01245
O52     .60487  -.05228   .14905     .01168
O53     .49222   .24690   .62693     .00701
O54     .44568   .39669   .48218     .01333
O55     .02075  -.09473   .18161      .0162
O56     .72680   .07864   .35170      .0183
O57     .99830   .33464  -.29590     .01162
O58    -.00538   .26714   .13345      .0171
O59     .24299   .59459   .18395     .00918
O60     .92641   .12551  -.03418     .00932
O61     .73557   .38117   .00046     .01432
O62     .33624   .11596   .57466     .01071
O63     .45508   .24769   .02116      .0178
O64     .81893   .10055  -.11790     .00770
O65     .84668   .54479   .01315     .01240
O66     .01658   .03671   .25543     .01057
O67     .80800   .25312   .34477     .01258
O68     .57329   .32516   .09826      .0152
O69     .24755   .45956   .11058     .00754
O70     .44955   .53859   .41109     .01040
O71     .65900   .55698   .21859     .00892
O72    -.07492   .61498   .29190      .0135
O73     .33097   .08621   .74854     .01115
O74     .34429   .42177   .21548      .0146
O75     .42731   .41867   .65698     .01288
O76     .71743   .10078   .17361     .00970
O77     .23472   .06822   .30574     .00835
O78     .04399   .61567   .37223     .01322
O79     .54787   .39828   .19414      .0222
O80     .90513   .26569   .24341      .0202
O81     .13094   .42505   .41315     .01287
O82     .22005   .11377   .49369      .0182
O83     .52108   .09972   .55400     .00873
O84     .26508   .16070   .66199     .00867
O85    -.08032   .09769   .15288      .0139
O86     .12953  -.12225   .26584     .00674
O87     .04835   .45882   .30885     .00978
O88     .43619   .05660   .10980     .00436
O89     .35092  -.02842   .50509     .00869
O90     .16076   .03474   .20832     .01193
O91     .70690   .25683   .44061      .0194
O92    -.12272   .16204   .06349     .01157
O93     .76983   .25342  -.26072      .0152
O94     .42531   .09673   .28182     .01164
O95     .53982   .42982   .01535     .00229
O96     .52061   .07131  -.03253     .00336
O97     .52904   .11732   .36690     .00860
O98    -.00115   .40579   .46737     .00596
O99     .39952   .40659   .06559     .00634
O100    .09993   .84941   .09008     .01351
O101    .69617   .15663  -.01354      .0191
O102    .73065   .07875  -.22295     .00779
O103    .95583  -.03388  -.09308     .01104
O104    .63384   .06660  -.09710     .00571
O105    .60822   .40277  -.13401     .01022
O106    .31936   .07558   .17254     .00563
O107    .12350   .07310   .37180     .00918
O108    .91868   .92445   .07651     .00671
O109    .68989   .17131   .26779      .0193
O110    .91405   .15518  -.20477      .0152
O111    .20808   .40305   .26748     .01288
O112    .49662   .16456   .18931      .0166
O113    .30233   .14815   .38997      .0151
O114    .81511   .40349  -.31995      .0142
O115    .02269   .93559   .00856     .01119
O116    .56112  -.03936   .30709     .00565
O117    .63717   .08731   .08159      .0147
O118    .86856   .24001  -.36275     .01258
O119    .76211  -.04835   .11325     .01068
O120    .26863   .23497   .23250      .0172
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View JMOL 3-D Structure (permalink)
 
Natrotantite
Download hom/natrotantite.pdf
Ercit T S, Hawthorne F C, Cerny P
 
Bulletin de Mineralogie 108 (1985) 541-549
Locality: synthetic
The crystal structure of synthetic natrotantite
_database_code_amcsd 0012086
6.2092 6.2092 36.6190 90 90 120 R-3c
atom     x    y     z Biso
Na       0    0 .3323  3.1
Ta1  .3641    0   .25 3.14
Ta2      0    0     0 3.36
O1    .052 .414 .1975  2.2
O2    .750    0   .25  3.6
O3       0    0 .4074  1.8
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View JMOL 3-D Structure (permalink)
 
Caryinite
Download hom/caryinite.pdf
Ercit T S
Download mm/vol57/MM57_721.pdf
Mineralogical Magazine 57 (1993) 721-727
Caryinite revisited
Locality: Langban, Sweden
_database_code_amcsd 0014503
6.855 13.147 11.479 90 98.97 90 I2/a
atom     x     y     z  occ  Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
CaX1 .0268 .0023 .5137  .62 .0170
NaX1 .0268 .0023 .5137  .38 .0170
NaX2   .25 .0246     0 .616 .0258  .0244  .0282  .0266      0  .0091      0
PbX2   .25 .0246     0 .384 .0258  .0244  .0282  .0266      0  .0091      0
CaM1   .25 .7350     0  .67 .0174  .0202  .0149  .0165      0  .0011      0
MnM1   .25 .7350     0  .33 .0174  .0202  .0149  .0165      0  .0011      0
MnM2 .0849 .1575 .2229  .72 .0170  .0158  .0178  .0176 -.0013  .0030  .0008
MgM2 .0849 .1575 .2229  .28 .0170  .0158  .0178  .0176 -.0013  .0030  .0008
As1    .25 .2836     0 .964 .0160  .0162  .0163  .0169      0  .0067      0
P1     .25 .2836     0 .030 .0160  .0162  .0163  .0169      0  .0067      0
V1     .25 .2836     0 .006 .0160  .0162  .0163  .0169      0  .0067      0
As2  .1059 .8906 .2342 .964 .0158  .0152  .0162  .0171 -.0003  .0059  .0004
P2   .1059 .8906 .2342 .030 .0158  .0152  .0162  .0171 -.0003  .0059  .0004
V2   .1059 .8906 .2342 .006 .0158  .0152  .0162  .0171 -.0003  .0059  .0004
O1   .0775 .2083 .0435      .0238  .0189  .0345  .0196 -.0105  .0078  .0004
O2   .1591 .1272 .4019  .62 .0200
O2'  .1076 .1401 .4027  .38 .0200
O3   .2745 .8326 .1644      .0209  .0169  .0193  .0285 -.0008  .0099 -.0046
O4   .1902 .9076 .3786      .0238  .0273  .0257  .0191  .0007  .0055 -.0016
O5   .1019 .3208 .2773      .0214  .0159  .0235  .0263  .0005  .0074  .0007
O6   .0520 .0021 .1635      .0220  .0248  .0172  .0248 -.0001  .0065  .0024
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Holtite
Download hom/holtite.pdf
Groat L A, Grew E S, Evans R J, Pieczka A, Ercit T S
 
Mineralogical Magazine 73 (2009) 1033-1050
The crystal chemistry of holtite
Sample: H1
Locality: Voroni Tundry, Kola Peninsula, Murmanskaja Oblast, Russia
_database_code_amcsd 0019925
4.6818 11.867 20.302 90 90 90 Pnma
atom      x      y      z  occ   Uiso
Al1  .40099    .75 .25024  .55 .01537
Ta1  .40099    .75 .25024  .32 .01537
Al2  .55777 .61051 .47331 .985  .0054
Al3  .05959 .49029 .43152 .985  .0053
Al4  .06075 .35985 .29022 .915  .0079
Si1   .0868    .75 .40833  .87  .0054
Sb1   .1109    .75  .3861 .066  .0107
As1   .1109    .75  .3861 .064  .0107
Si2   .5875  .5205 .32972 .870  .0055
Sb2   .6091  .5596 .31736 .086  .0089
As2   .6091  .5596 .31736 .044  .0089
B     .2280    .25  .4156       .0070
O1    .3777    .75 .45681       .0072
O2    .1613    .75 .33042  .87  .0104
O3    .8943 .63873 .42518       .0068
O4    .4039 .43460 .28240       .0082
O5    .3942 .54999 .39419       .0069
O6    .8811 .45102 .35231       .0078
O7    .6585  .6333 .28894 .870  .0116
O8    .1752    .25 .34978       .0100
O9    .2539 .35050 .44768       .0074
O10   .7568    .25 .27390       .0109
O11   .7501 .46706 .48832       .0054
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Holtite
Download hom/holtite.pdf
Groat L A, Grew E S, Evans R J, Pieczka A, Ercit T S
 
Mineralogical Magazine 73 (2009) 1033-1050
The crystal chemistry of holtite
Sample: H2
Locality: Greenbushes tinfield, Bridgetown-Greenbushes Shire, Australia
_database_code_amcsd 0019926
4.6981 11.926 20.413 90 90 90 Pnma
atom      x      y      z  occ   Uiso
Al1  .40077    .75 .25027  .56 .01530
Ta1  .40077    .75 .25027  .23 .01530
Al2  .55782 .61049 .47333 .995  .0053
Al3  .05953 .49028 .43151  .99  .0049
Al4   .0602 .35952 .29005 .930  .0073
Si1   .0862    .75 .40839 .884  .0050
Sb1   .1103    .75  .3865 .056  .0103
As1   .1103    .75  .3865 .060  .0103
Si2   .5871 .52053 .32979 .883  .0054
Sb2   .6086  .5589 .31747 .077  .0093
As2   .6086  .5589 .31747 .039  .0093
B     .2274    .25  .4155       .0066
O1    .3774    .75 .45674       .0063
O2    .1613    .75 .33048 .884  .0106
O3    .8943 .63880 .42516       .0062
O4    .4035 .43452 .28251       .0073
O5    .3944 .54984 .39427       .0063
O6    .8807 .45119 .35208       .0070
O7    .6586  .6333 .28880 .883  .0108
O8    .1726    .25 .34990       .0087
O9    .2537 .35049 .44776       .0068
O10   .7576    .25 .27364       .0102
O11   .7500 .46710 .48826       .0052
Download AMC data (View Text File)
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Holtite
Download hom/holtite.pdf
Groat L A, Grew E S, Evans R J, Pieczka A, Ercit T S
 
Mineralogical Magazine 73 (2009) 1033-1050
The crystal chemistry of holtite
Sample: H3
Locality: Greenbushes tinfield, Bridgetown-Greenbushes Shire, Australia
_database_code_amcsd 0019927
4.6900 11.897 20.385 90 90 90 Pnma
atom      x      y      z  occ  Uiso
Al1  .40563    .75 .24991  .46 .0050
Ta1  .40563    .75 .24991  .26 .0050
Al2   .5571 .61078 .47353 .994 .0039
Al3   .0586 .48992 .43149 .992 .0041
Al4   .0598 .35925 .29023 .971 .0061
Si1   .0874    .75  .4079 .718 .0033
Sb1   .1135    .75 .38349 .240 .0067
As1   .1135    .75 .38349 .042 .0067
Si2   .5878  .5209 .32970 .719 .0041
Sb2   .6108  .5619 .31676 .276 .0060
As2   .6108  .5619 .31676 .005 .0060
B     .2265    .25  .4160      .0047
O1    .3790    .75  .4573      .0057
O2    .1622    .75  .3303 .718 .0086
O3    .8914  .6380 .42427      .0055
O4    .4017  .4349 .28166      .0062
O5    .3918  .5507 .39412      .0050
O6    .8828  .4506 .35194      .0060
O7    .6607  .6331 .28848 .719 .0086
O8    .1737    .25 .35013      .0071
O9    .2540  .3506 .44791      .0057
O10   .7611    .25  .2732      .0080
O11   .7500  .4673 .48840      .0037
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Holtite
Download hom/holtite.pdf
Groat L A, Grew E S, Evans R J, Pieczka A, Ercit T S
 
Mineralogical Magazine 73 (2009) 1033-1050
The crystal chemistry of holtite
Sample: H4
Locality: Mt. Szklana Mine, Szklary, Zabkowice, Lower Silesia, Poland
_database_code_amcsd 0019928
4.7264 11.981 20.566 90 90 90 Pnma
atom     x     y     z  occ Uiso
Al1  .4048   .75 .2504  .62 .030
Ta1  .4048   .75 .2504  .11 .030
Al2  .5577 .6107 .4733      .012
Al3  .0594 .4893 .4311      .010
Al4  .0596 .3577 .2894  .96 .013
Si1   .089   .75 .4080 .726 .018
Sb1   .113   .75 .3864  .22 .016
As1   .113   .75 .3864  .06 .016
Si2   .591 .5225 .3295  .73 .009
Sb2   .610 .5596 .3171  .20 .015
As2   .610 .5596 .3171  .08 .015
B     .234   .25  .416      .017
O1    .376   .75 .4566      .013
O2    .159   .75 .3286 .726 .022
O3    .891 .6381 .4247      .013
O4    .401 .4363 .2824      .012
O5    .392 .5513 .3948      .010
O6    .886 .4475 .3518      .013
O7    .658  .635 .2880  .73 .022
O8    .178   .25 .3498      .012
O9    .253 .3504 .4474      .018
O10   .769   .25 .2730      .014
O11   .749 .4683 .4871      .007
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Hydroxykenomicrolite
Download hom/hydroxykenomicrolite.pdf
Ercit T S, Cerny P, Hawthorne F C
 
Mineralogy and Petrology 48 (1993) 235-255
Cesstibtantite - a geologic introduction to the inverse pyrochlores
Locality: Leshaia pegmatite, Kola Peninsula, Russia
Sample: KO-1
_database_code_amcsd 0014636
10.515 10.515 10.515 90 90 90 *Fd3m
.125 .125 .125
atom     x    y    z   occ  Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Sb3+A .518 .518 .455 .0475 .0150
NaA   .518 .518 .455 .0258 .0150
PbA   .518 .518 .455 .0017 .0150
Bi3+A .518 .518 .455 .0008 .0150
TaB      0    0    0   .94        .0202  .0202  .0202 -.0040 -.0040 -.0040
NbB      0    0    0   .06        .0202  .0202  .0202 -.0040 -.0040 -.0040
Oo    .314 .125 .125 .9483        .0212  .0233  .0233      0      0  .0043
OHo   .314 .125 .125 .0258        .0212  .0233  .0233      0      0  .0043
Fo    .314 .125 .125 .0258        .0212  .0233  .0233      0      0  .0043
Csphi .375 .375 .375   .31 .0580
OHphi .375 .375 .375  .345 .0580
Fphi  .375 .375 .375  .345 .0580
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Hydroxykenomicrolite
Download hom/hydroxykenomicrolite.pdf
Ercit T S, Cerny P, Hawthorne F C
 
Mineralogy and Petrology 48 (1993) 235-255
Cesstibtantite - a geologic introduction to the inverse pyrochlores
Loclity: Tanco pegmatite, Manitoba, Canada
Sample: SMP 6
_database_code_amcsd 0014637
10.496 10.496 10.496 90 90 90 *Fd3m
.125 .125 .125
atom     x    y    z   occ  Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
NaA   .513 .513 .471 .0375 .0150
Sb3+A .513 .513 .471 .0325 .0150
PbA   .513 .513 .471 .0117 .0150
CaA   .513 .513 .471  .005 .0150
Bi3+A .513 .513 .471 .0017 .0150
TaB      0    0    0  .975        .0098  .0098  .0098 -.0026 -.0026 -.0026
NbB      0    0    0  .025        .0098  .0098  .0098 -.0026 -.0026 -.0026
Oo    .311 .125 .125 .9633        .0162  .0255  .0255      0      0  .0081
OHo   .311 .125 .125 .0183        .0162  .0255  .0255      0      0  .0081
Fo    .311 .125 .125 .0183        .0162  .0255  .0255      0      0  .0081
Csphi .375 .375 .375   .22 .0370
Kphi  .375 .375 .375   .01 .0370
OHphi .375 .375 .375  .275 .0370
Fphi  .375 .375 .375  .275 .0370
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Kieserite
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Hawthorne F C, Groat L A, Raudsepp M, Ercit T S
 
Neues Jahrbuch fur Mineralogie, Abhandlungen 157 (1987) 121-132
Kieserite, Mg(SO4)(H2O), a titanite-group mineral
Locality: Wathlingen, Hanover, Germany
_database_code_amcsd 0014714
6.891 7.624 7.645 90 117.70 90 C2/c
atom     x      y     z  Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Mg       0     .5     0 .0095  .0081  .0098  .0101 -.0005  .0038  .0004
S        0 .15490   .25 .0079  .0059  .0077  .0092      0  .0029      0
O1   .1761  .0447 .3943 .0146  .0093  .0156  .0171  .0037  .0046  .0065
O2   .0916  .2676 .1491 .0128  .0121  .0125  .0167  .0012  .0092  .0043
Ow3      0  .6353   .25 .0120   .010  .0136  .0119      0  .0047      0
H     .120   .693  .296 .0100
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Povondraite
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Grice J D, Ercit T S
 
Neues Jahrbuch fur Mineralogie, Abhandlungen 165 (1993) 245-266
Ordering of Fe and Mg in the tourmaline crystal structure: The correct formula
Sample: Povondraite 144478
Locality: San Francisco mine, Villa Tu nari, Bolivia
_database_code_amcsd 0018783
16.186 16.186 7.444 90 90 120 R3m
atom      x      y     z   occ  Uiso
NaX       0      0  .228   .79 .0273
KX        0      0  .228   .26 .0273
MgY  .12238 .06119 .6430 .0167 .0064
Fe2Y .12238 .06119 .6430 .1433 .0064
VY   .12238 .06119 .6430 .0033 .0064
Fe3Y .12238 .06119 .6430 .8367 .0064
AlZ   .2987  .2627 .6124 .0533 .0057
Fe3Z  .2987  .2627 .6124 .6467 .0057
MgZ   .2987  .2627 .6124    .3 .0057
SiT   .1892  .1876     0   .99 .0061
BT    .1892  .1876     0   .01 .0061
B     .1097  .2194  .456       .0086
O1        0      0  .772   .70 .0073
OH1       0      0  .772   .30 .0073
O2    .0609  .1218  .491       .0094
O3    .2578  .1289  .513       .0088
O4    .0924  .1848  .069       .0108
O5    .1826  .0913  .087       .0099
O6    .1923  .1829  .784       .0081
O7    .2810  .2813  .075       .0096
O8    .2069  .2678  .442       .0101
H3     .242   .121   .41       .0100
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Schorl
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Grice J D, Ercit T S
 
Neues Jahrbuch fur Mineralogie, Abhandlungen 165 (1993) 245-266
Ordering of Fe and Mg in the tourmaline crystal structure: The correct formula
Sample: Schorl 2672
Locality: Silver Crater, Hastings Co., Ontario, Canada
_database_code_amcsd 0018784
16.073 16.073 7.306 90 90 120 R3m
atom      x      y      z  occ  Uiso
NaX       0      0  .2301  .99 .0267
CaX       0      0  .2301  .01 .0267
Fe2Y .12356 .06178 .63534 .756 .0090
MgY  .12356 .06178 .63534 .237 .0090
VY   .12356 .06178 .63534 .007 .0090
AlZ  .29853 .26198 .61195  .57 .0061
Fe3Z .29853 .26198 .61195  .26 .0061
MgZ  .29853 .26198 .61195 .093 .0061
TiZ  .29853 .26198 .61195 .067 .0061
SiT  .19081 .18917      0      .0064
B     .1101  .2202  .4554      .0092
O1        0      0  .7800      .0202
O2   .06145  .1229  .4844      .0108
O3    .2658 .13290  .5122      .0138
O4   .09252 .18504  .0686      .0113
O5   .18348 .09174  .0875      .0110
O6   .19557  .1864  .7806      .0101
O7   .28323 .28328  .0783      .0109
O8   .20850  .2696  .4422      .0124
H1        0      0   .655   .6   .01
H3     .254   .127   .416        .01
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Shorl
 
Grice J D, Ercit T S
 
Neues Jahrbuch fur Mineralogie, Abhandlungen 165 (1993) 245-266
Ordering of Fe and Mg in the tourmaline crystal structure: The correct formula
Sample: Shorl 49356
Locality: York River, Hastings Co., Ontario, Canada
_database_code_amcsd 0018785
15.990 15.990 7.195 90 90 120 R3m
atom      x      y     z   occ  Uiso
NaX       0      0 .2307   .96 .0301
Fe2Y .12374 .06187 .6326  .633 .0081
AlY  .12374 .06187 .6326   .21 .0081
MgY  .12374 .06187 .6326   .15 .0081
LiY  .12374 .06187 .6326  .007 .0081
AlZ  .29846 .26179 .6111  .935 .0048
Fe2Z .29846 .26179 .6111 .0067 .0048
MgZ  .29846 .26179 .6111 .0416 .0048
TiZ  .29846 .26179 .6111 .0167 .0048
SiT  .19184 .18998     0  .967 .0048
BT   .19184 .18998     0  .015 .0048
TiT  .19184 .18998     0  .018 .0048
B     .1102  .2204 .4542       .0072
OH1       0      0 .7784   .41 .0246
F1        0      0 .7784   .19 .0246
O1        0      0 .7784   .40 .0246
O2   .06152 .12304 .4836       .0117
O3    .2674  .1337 .5114       .0131
O4   .09285  .1857 .0686       .0097
O5    .1851 .09255 .0906       .0095
O6    .1971  .1871 .7762       .0085
O7    .2851  .2852 .0788       .0085
O8    .2095  .2701 .4412       .0095
H3     .260   .130  .415       .0100
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Schorl
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Grice J D, Ercit T S
 
Neues Jahrbuch fur Mineralogie, Abhandlungen 165 (1993) 245-266
Ordering of Fe and Mg in the tourmaline crystal structure: The correct formula
Sample: Schorl CROSS
Locality: Cross Lake, Manitoba, Canada
_database_code_amcsd 0018786
15.972 15.972 7.160 90 90 120 R3m
atom      x      y     z  occ  Uiso
NaX       0      0 .2257  .49 .0298
Fe2Y .12304 .06152 .6299 .626 .0096
AlY  .12304 .06152 .6299 .207 .0096
LiY  .12304 .06152 .6299  .03 .0096
MgY  .12304 .06152 .6299 .057 .0096
MnY  .12304 .06152 .6299 .027 .0096
ZnY  .12304 .06152 .6299 .053 .0096
AlZ  .29827 .26162 .6105 .962 .0054
FeZ  .29827 .26162 .6105 .038 .0054
SiT  .19178 .18989     0 .983 .0049
BT   .19178 .18989     0 .017 .0049
B     .1102  .2204 .4538      .0082
OH1       0      0 .7809  .65 .0328
O1        0      0 .7809  .35 .0328
O2   .06181 .12362 .4840      .0142
O3    .2682  .1341 .5109      .0121
O4   .09328 .18656 .0682      .0092
O5   .18662 .09331 .0901      .0092
O6    .1977  .1876 .7759      .0086
O7    .2850  .2854 .0785      .0081
O8    .2098  .2707 .4408      .0095
H3     .264   .132  .416        .01
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Fluor-buergerite
 
Grice J D, Ercit T S
 
Neues Jahrbuch fur Mineralogie, Abhandlungen 165 (1993) 245-266
Ordering of Fe and Mg in the tourmaline crystal structure: The correct formula
Sample: Buergerite 43293
Locality: Mapimi, Durango, Mexico
_database_code_amcsd 0018787
15.874 15.874 7.196 90 90 120 R3m
atom      x      y     z   occ  Uiso
NaX       0      0 .2154   .88 .0242
CaX       0      0 .2154   .04 .0242
Fe3Y .13246 .06623 .6223   .55 .0119
AlY  .13246 .06623 .6223 .3033 .0119
Fe2Y .13246 .06623 .6223 .1267 .0119
MgY  .13246 .06623 .6223   .02 .0119
AlZ  .29865 .25865 .6044 .9167 .0067
FeZ  .29865 .25865 .6044 .0833 .0067
SiT  .19151 .19048     0 .9717 .0054
BT   .19151 .19048     0 .0167 .0054
TiT  .19151 .19048     0 .0117 .0054
B     .1101  .2202 .4523       .0075
F1        0      0 .7681   .74 .0181
O1        0      0 .7681   .26 .0181
O2   .06047 .12094 .4863       .0090
O3   .26358 .13179 .5205   .55 .0090
OH3  .26358 .13179 .5205   .45 .0090
O4   .09452 .18904 .0754       .0094
O5   .18232 .09116 .0846       .0101
O6    .1928  .1865 .7751       .0081
O7    .2868  .2860 .0750       .0077
O8    .2095  .2700 .4385       .0077
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Feruvite
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Grice J D, Ercit T S
 
Neues Jahrbuch fur Mineralogie, Abhandlungen 165 (1993) 245-266
Ordering of Fe and Mg in the tourmaline crystal structure: The correct formula
Sample: Feruvite 53776
Locality: Cuvier Island, New Zealand
_database_code_amcsd 0018788
16.000 16.000 7.248 90 90 120 R3m
atom      x      y      z   occ  Uiso
CaX       0      0  .2222   .62 .0177
NaX       0      0  .2222    .4 .0177
Fe2Y .12298 .06149 .63661   .42 .0095
MgY  .12298 .06149 .63661 .4067 .0095
AlY  .12298 .06149 .63661 .0267 .0095
Fe3Y .12298 .06149 .63661 .1467 .0095
AlZ  .29832 .26167  .6113 .7867 .0067
MgZ  .29832 .26167  .6113 .1367 .0067
Fe3Z .29832 .26167  .6113 .0467 .0067
TiZ  .29832 .26167  .6113   .03 .0067
SiT  .19151 .18985      0 .9617 .0060
BT   .19151 .18985      0   .02 .0060
TiT  .19151 .18985      0 .0167 .0060
B     .1100  .2200  .4518       .0084
O1        0      0  .7812       .0190
O2    .0607  .1214  .4764       .0116
O3    .2660  .1330  .5125       .0141
O4    .0919  .1838  .0710       .0114
O5    .1814  .0907  .0902       .0111
O6    .1953  .1862  .7789       .0098
O7    .2842  .2835  .0789       .0105
O8    .2088  .2695  .4411       .0123
H1        0      0   .725   .60   .01
H3     .258   .129   .412         .01
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Dravite
Download hom/dravite.pdf
Grice J D, Ercit T S
 
Neues Jahrbuch fur Mineralogie, Abhandlungen 165 (1993) 245-266
Ordering of Fe and Mg in the tourmaline crystal structure: The correct formula
Sample: Dravite 43167
Locality: Moctezuma, Sonora, Mexico
_database_code_amcsd 0018789
15.960 15.960 7.238 90 90 120 R3m
atom      x      y     z   occ  Uiso
NaX       0      0 .2366   .77 .0241
CaX       0      0 .2366   .18 .0241
MgY  .12392 .06196 .6346 .4667 .0071
AlY  .12392 .06196 .6346   .14 .0071
Fe2Y .12392 .06196 .6346   .07 .0071
Fe3Y .12392 .06196 .6346 .3233 .0071
AlZ  .29810 .26164 .6122 .8417 .0062
FeZ  .29810 .26164 .6122 .0817 .0062
MgZ  .29810 .26164 .6122 .0767 .0062
SiT  .19154 .18981     0 .9633 .0060
BT   .19154 .18981     0 .0283 .0060
TiT  .19154 .18981     0 .0083 .0060
B     .1099  .2198 .4549       .0090
OH1       0      0  .773  .600 .0178
O1        0      0  .773  .400 .0178
O2    .0613  .1226 .4861       .0128
O3    .2636  .1318 .5126       .0137
O4    .0930  .1860 .0696       .0121
O5    .1840  .0920 .0904       .0110
O6    .1957  .1858 .7783       .0100
O7    .2846  .2846 .0791       .0103
O8    .2092  .2695 .4416       .0117
H3     .254   .127  .401       .0150
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Fluor-dravite
 
Grice J D, Ercit T S
 
Neues Jahrbuch fur Mineralogie, Abhandlungen 165 (1993) 245-266
Ordering of Fe and Mg in the tourmaline crystal structure: The correct formula
Sample: Dravite 32008
Locality: Bronson Station, Hastings Co., Ontario, Canada
_database_code_amcsd 0018790
15.981 15.981 7.210 90 90 120 R3m
atom      x      y     z   occ  Uiso
NaX       0      0 .2271   .55 .0169
CaX       0      0 .2271   .35 .0169
MgY  .12388 .06194 .6334   .63 .0076
LiY  .12388 .06194 .6334  .013 .0076
Fe2Y .12388 .06194 .6334   .15 .0076
Fe3Y .12388 .06194 .6334 .2033 .0076
AlZ  .29802 .26169 .6124 .9117 .0049
FeZ  .29802 .26169 .6124 .0067 .0049
MgZ  .29802 .26169 .6124 .0767 .0049
TiZ  .29802 .26169 .6124  .005 .0049
SiT  .19178 .19007     0 .9967 .0047
TiT  .19178 .19007     0 .0033 .0047
B     .1098  .2196 .4531       .0070
F1        0      0 .7766   .44 .0156
OH1       0      0 .7766   .21 .0156
O1        0      0 .7766   .35 .0156
O2   .06095  .1219 .4782       .0101
O3   .26726 .13363 .5122       .0111
O4   .09254 .18508 .0706       .0091
O5    .1828 .09140 .0913       .0096
O6    .1962  .1869 .7779       .0084
O7   .28486 .28434 .0802       .0083
O8    .2095  .2702 .4422       .0094
H3     .260   .130  .409       .0100
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Fluor-dravite
 
Grice J D, Ercit T S
 
Neues Jahrbuch fur Mineralogie, Abhandlungen 165 (1993) 245-266
Ordering of Fe and Mg in the tourmaline crystal structure: The correct formula
Sample: Dravite 43873
Locality: Pierrepont, St, Lawrence Co., New York, USA
_database_code_amcsd 0018791
15.999 15.999 7.236 90 90 120 R3m
atom      x      y     z   occ  Uiso
NaX       0      0 .2298  .713 .0200
CaX       0      0 .2298  .301 .0200
MgY  .12428 .06214 .6336   .74 .0076
Fe2Y .12428 .06214 .6336   .03 .0076
Fe3Y .12428 .06214 .6336   .23 .0076
AlZ  .29811 .26179 .6125 .8817 .0052
Fe3Z .29811 .26179 .6125 .0367 .0052
MgZ  .29811 .26179 .6125   .08 .0052
SiT  .19173 .18998     0   .99 .0052
TiT  .19173 .18998     0   .01 .0052
B     .1098  .2196 .4538       .0069
F1        0      0 .7748   .42 .0138
OH1       0      0 .7748   .28 .0138
O1        0      0 .7748   .30 .0138
O2   .06092 .12184 .4798       .0103
O3   .26654 .13327 .5123       .0114
O4   .09252 .18504 .0706       .0096
O5    .1826 .09130 .0905       .0098
O6    .1961  .1867 .7783       .0088
O7    .2848  .2843 .0801       .0091
O8    .2094  .2699 .4418       .0101
H3     .262   .131  .409       .0100
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Dravite
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Grice J D, Ercit T S
 
Neues Jahrbuch fur Mineralogie, Abhandlungen 165 (1993) 245-266
Ordering of Fe and Mg in the tourmaline crystal structure: The correct formula
Sample: Dravite 43230
Locality: Yinnietharra, Western Australia
_database_code_amcsd 0018792
15.941 15.941 7.201 90 90 120 R3m
atom      x      y     z   occ  Uiso
NaX       0      0 .2368   .82 .0214
CaX       0      0 .2368   .09 .0214
MgY  .12484 .06242 .6325 .7433 .0108
AlY  .12484 .06242 .6325  .233 .0108
LiY  .12484 .06242 .6325 .0007 .0108
Fe2Y .12484 .06242 .6325   .01 .0108
Fe3Y .12484 .06242 .6325   .01 .0108
AlZ  .29795 .26162 .6121 .9017 .0046
MgZ  .29795 .26162 .6121 .0833 .0046
TiZ  .29795 .26162 .6121  .015 .0046
SiT  .19182 .18993     0 .9833 .0052
BT   .19182 .18993     0 .0133 .0052
TiT  .19182 .18993     0 .0033 .0052
B     .1098  .2196 .4545       .0063
OH1       0      0 .7720   .58 .0108
F1        0      0 .7720   .17 .0108
O1        0      0 .7720   .25 .0108
O2   .06098  .1220 .4850       .0112
O3   .26438 .13219 .5112       .0123
O4   .09317 .18634 .0700       .0102
O5   .18362 .09181 .0914       .0104
O6    .1957  .1856 .7768       .0091
O7    .2850 .28475 .0790       .0084
O8    .2096  .2702 .4410       .0096
H3     .262   .131  .406       .0100
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Fluor-uvite
 
Grice J D, Ercit T S
 
Neues Jahrbuch fur Mineralogie, Abhandlungen 165 (1993) 245-266
Ordering of Fe and Mg in the tourmaline crystal structure: The correct formula
Sample: Uvite 52210
Locality: Gouverneur, St. Lawrence Co., New York, USA
_database_code_amcsd 0018793
15.973 15.973 7.213 90 90 120 R3m
atom      x      y     z   occ  Uiso
CaX       0      0 .2291   .54 .0124
NaX       0      0 .2291   .42 .0124
MgY  .12626 .06313 .6292 1.003 .0075
LiY  .12626 .06313 .6292  .002 .0075
Fe3Y .12626 .06313 .6292 .0067 .0075
AlZ  .29802 .26166 .6135   .91 .0056
MgZ  .29802 .26166 .6135 .0833 .0056
TiZ  .29802 .26166 .6135 .0083 .0056
SiT  .19190 .19017     0 .9983 .0052
TiT  .19190 .19017     0 .0017 .0052
B     .1098  .2196 .4524       .0070
F1        0      0 .7743   .62 .0097
OH1       0      0 .7743   .33 .0097
O1        0      0 .7743   .05 .0097
O2   .06082 .12164 .4761       .0095
O3   .26772 .13386 .5118       .0105
O4   .09232 .18464 .0716       .0096
O5    .1820 .09100 .0914       .0099
O6   .19604 .18700 .7781       .0083
O7    .2850 .28433 .0812       .0086
O8    .2097  .2702 .4427       .0096
H3     .262   .131  .403       .0100
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Fluor-elbaite
 
Grice J D, Ercit T S
 
Neues Jahrbuch fur Mineralogie, Abhandlungen 165 (1993) 245-266
Ordering of Fe and Mg in the tourmaline crystal structure: The correct formula
Sample: Elbaite 55224
Locality: Minas Gerais, Brazil
_database_code_amcsd 0018794
15.846 15.846 7.119 90 90 120 R3m
atom      x      y     z occ  Uiso
NaX       0      0 .2339 .66 .0252
CaX       0      0 .2339 .03 .0252
AlY  .93857 .06143 .6298 .51 .0096
LiY  .93857 .06143 .6298 .34 .0096
MnY  .93857 .06143 .6298 .13 .0096
FeY  .93857 .06143 .6298 .01 .0096
AlZ  .29710 .26043 .6106     .0065
SiT  .19196 .18989     0 .97 .0054
BT   .19196 .18989     0 .03 .0054
B     .1093  .8907 .4541     .0074
F1   -.0095  .0095 .7818 .21 .0074
OH1  -.0095  .0095 .7818 .11 .0074
O1   -.0095  .0095 .7818 .01 .0074
O2   .06088 .93912 .4856     .0171
O3    .2668  .1334 .5095     .0124
O4   .09335  .1867 .0711     .0093
O5   .18708 .09354 .0941     .0098
O6    .1965  .1862 .7742     .0083
O7    .2862  .2860 .0789     .0074
O8    .2097  .2703 .4401     .0087
H3     .266   .133  .417      .002
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Total number of retrieved datasets: 65
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