American Mineralogist Crystal Structure Database

94 matching records for this search.

Curetonite
Download hom/curetonite.pdf
Cooper M A, Hawthorne F C
Download am/vol79/AM79_545.pdf
American Mineralogist 79 (1994) 545-549
The crystal structure of curetonite, a complex heteropolyhedral sheet mineral
Data has been corrected according to the ICSD
_database_code_amcsd 0001660
6.977 12.564 5.223 90 102.15 90 P2_1/n
atom      x      y      z occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Ba   .31601 .30290 .45914      .0135  .0123  .0219 -.0017 -.0044  .0053
P     .3036  .1135 -.0694      .0093  .0073  .0087 -.0004  .0016 -.0008
Al1       0     .5      0 .66  .0211  .0078  .0081 -.0052  .0048 -.0016
Ti        0     .5      0 .34  .0211  .0078  .0081 -.0052  .0048 -.0016
Al2      .5     .5      0      .0092  .0094  .0100  .0012  .0023  .0016
O1    .2105  .2235 -.0701      .0161  .0109  .0167  .0021  .0056  .0007
O2    .4330  .0927  .2030      .0172  .0106  .0105  .0011 -.0010  .0012
O3   -.0584  .3858  .2290      .0105  .0113  .0121  .0005  .0044  .0007
O4    .2636  .4474  .0679      .0085  .0131  .0123  .0034  .0054  .0052
O5    .6445  .4724  .3497      .0132  .0155  .0099  .0059  .0023  .0037
F     .0521  .1306  .3945      .0130  .0113  .0176 -.0016  .0015  .0010
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Kombatite
Download hom/kombatite.pdf
Cooper M A, Hawthorne F C
Download am/vol79/AM79_550.pdf
American Mineralogist 79 (1994) 550-554
The crystal structure of kombatite, Pb14(VO4)2O9Cl4, a complex heteropolyhedral
sheet mineral
_database_code_amcsd 0001661
12.682 22.566 11.279 90 118.11 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)
Pb1  .1136 .0841 .1807        .0104  .0128  .0114  .0011  .0058 -.0021
Pb2  .3706 .0876 .0761        .0114  .0155  .0135 -.0023  .0057 -.0025
Pb3  .1271 .4219 .4547        .0146  .0122  .0122  .0019  .0077  .0011
Pb4  .3780 .4174 .3074        .0132  .0133  .0106  .0040  .0069 -.0016
Pb5  .3541 .1948 .3001        .0142  .0101  .0154 -.0007  .0082 -.0009
Pb6  .1213 .1988 .4211        .0135  .0136  .0136 -.0039  .0070 -.0040
Pb7  .3998 .3034 .0617        .0095  .0119  .0142  .0008  .0063  .0003
V    .1360 .3214 .1765 .0090
Cl1   .372 .4957  .060 .0204
Cl2  .3739 .0134 .2982 .0159
O1    .238  .146  .114 .0149
O2    .253  .135  .381 .0197
O3    .476  .358  .487 .0032
O4    .010  .351  .045 .0206
O5    .251  .340  .143 .0125
O6       0  .145   .25 .0119
O7      .5  .145   .25 .0145
O8      .5  .368   .25 .0188
O9    .172  .352  .328 .0266
O10   .104  .249  .172 .0651
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Pinchite
Download hom/pinchite.pdf
Hawthorne F C, Cooper M A, Sen Gupta P K
Download am/vol79/AM79_1199.pdf
American Mineralogist 79 (1994) 1199-1203
The crystal structure of pinchite, Hg5Cl2O4
_database_code_amcsd 0001692
11.619 6.105 11.710 90 90 90 Ibam
atom     x     y     z U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Hg1  .1405 .2145     0  .0170  .0171  .0112  .0001      0      0
Hg2  .1618    .5   .25  .0222  .0112  .0153      0      0 -.0025
Hg3      0     0   .25  .0117  .0186  .0379      0      0      0
Cl   .1082  .275    .5  .0088  .0275  .0272  .0027      0      0
O     .144  .199 .1754  .0300  .0163  .0114 -.0066 -.0037  .0006
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Georgeericksenite
Download hom/georgeericksenite.pdf
Cooper M A, Hawthorne F C, Roberts A C, Grice J D, Stirling J A R, Moffatt E A
Download am/vol83/AM83_390.pdf
American Mineralogist 83 (1998) 390-399
Georgeericksenite, Na6CaMg(IO3)6(CrO4)2(H2O)12, a new mineral from Oficina
Chacabuco, Chile: Description and crystal structure
_database_code_amcsd 0001978
23.645 10.918 15.768 90 114.42 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  .1223    .25   .016   .014   .014      0   .002      0
Mg        .5  .1056    .25   .023   .012   .013      0   .011      0
Na1    .1379  .1783  .1780   .029   .028   .025  -.001   .013   .003
Na2    .1228  .3922  .3304   .026   .022   .022  -.003   .005   .001
Na3    .3777  .1291  .0189   .030   .033   .037      0   .012  -.004
I1    .12628 .11870 .49298  .0164  .0153  .0143  .0018  .0038  .0007
I2    .00440 .37451 .08827  .0149  .0137  .0111 -.0009  .0053 -.0008
I3    .36796 .15586 .29555  .0177  .0181  .0175 -.0003  .0069  .0041
Cr     .4843  .3465  .0852   .016   .012   .013  -.001   .004   .001
O1     .3272  .2589  .4317   .022   .024   .018  -.003   .004  -.005
O2     .1789  .0616  .4456   .027   .035   .031  -.001   .014   .011
O3     .0786  .2143  .3950   .019   .016   .015   .005   .000   .003
O4     .0511  .2896  .1928   .014   .027   .011   .004   .002   .004
O5     .0336  .4799  .3624   .015   .027   .015   .006   .004  -.004
O6     .0630  .4704  .0767   .013   .024   .026  -.001   .005  -.007
O7     .3272  .2846  .2247   .043   .022   .024   .003   .007   .023
O8     .3081  .0427  .2601   .023   .053   .055   .026   .001  -.009
O9     .4075  .0991  .2278   .032   .041   .017   .003   .016   .018
O10    .0614  .1818  .0206   .040   .049   .020  -.011   .001   .009
O11    .4772  .2344  .1450   .090   .032   .052   .015   .036  -.004
O12    .4668  .4759  .1204   .030   .025   .026  -.008   .003  -.001
O13    .4446  .3503  .4038   .025   .056   .069   .014   .021  -.001
Wat1   .0975  .0281  .2522   .038   .021   .038  -.004   .018   .005
Wat2   .1947  .3370  .1437   .044   .028   .024   .007   .014  -.002
Wat3   .1982  .2442  .3359   .020   .031   .033  -.007   .013   .004
OW4A   .1895  -.003   .167
OW4B   .1979   .063   .118
Wat5   .1865  .4556  .4851   .032   .026   .024  -.007   .012  -.001
Wat6   .3130  .2809  .0420   .050   .043   .041   .011   .027   .004
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George-ericksenite
Download hom/georgeericksenite.pdf
Cooper M A, Hawthorne F C, Roberts A C, Grice J D, Stirling J A R, Moffatt E A
Download am/vol83/AM83_390.pdf
American Mineralogist 83 (1998) 390-399
Georgeericksenite, Na6CaMg(IO3)6(CrO4)2(H2O)12, a new mineral from Oficina
Chacabuco, Chile: Description and crystal structure
_database_code_amcsd 0001979
23.645 10.918 15.768 90 114.42 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  .1223    .25   .016   .014   .014      0   .002      0
Mg        .5  .1056    .25   .023   .012   .013      0   .011      0
Na1    .1379  .1783  .1780   .029   .028   .025  -.001   .013   .003
Na2    .1228  .3922  .3304   .026   .022   .022  -.003   .005   .001
Na3    .3777  .1291  .0189   .030   .033   .037      0   .012  -.004
I1    .12628 .11870 .49298  .0164  .0153  .0143  .0018  .0038  .0007
I2    .00440 .37451 .08827  .0149  .0137  .0111 -.0009  .0053 -.0008
I3    .36796 .15586 .29555  .0177  .0181  .0175 -.0003  .0069  .0041
Cr     .4843  .3465  .0852   .016   .012   .013  -.001   .004   .001
O1     .3272  .2589  .4317   .022   .024   .018  -.003   .004  -.005
O2     .1789  .0616  .4456   .027   .035   .031  -.001   .014   .011
O3     .0786  .2143  .3950   .019   .016   .015   .005   .000   .003
O4     .0511  .2896  .1928   .014   .027   .011   .004   .002   .004
O5     .0336  .4799  .3624   .015   .027   .015   .006   .004  -.004
O6     .0630  .4704  .0767   .013   .024   .026  -.001   .005  -.007
O7     .3272  .2846  .2247   .043   .022   .024   .003   .007   .023
O8     .3081  .0427  .2601   .023   .053   .055   .026   .001  -.009
O9     .4075  .0991  .2278   .032   .041   .017   .003   .016   .018
O10    .0614  .1818  .0206   .040   .049   .020  -.011   .001   .009
O11    .4772  .2344  .1450   .090   .032   .052   .015   .036  -.004
O12    .4668  .4759  .1204   .030   .025   .026  -.008   .003  -.001
O13    .4446  .3503  .4038   .025   .056   .069   .014   .021  -.001
Wat1   .0975  .0281  .2522   .038   .021   .038  -.004   .018   .005
Wat2   .1947  .3370  .1437   .044   .028   .024   .007   .014  -.002
Wat3   .1982  .2442  .3359   .020   .031   .033  -.007   .013   .004
OW4A   .1895  -.003   .167
OW4B   .1979   .063   .118
Wat5   .1865  .4556  .4851   .032   .026   .024  -.007   .012  -.001
Wat6   .3130  .2809  .0420   .050   .043   .041   .011   .027   .004
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Sogdianite
Download hom/sogdianite.pdf
Cooper M A, Hawthorne F C, Grew E S
Download am/vol84/AM84_764.pdf
American Mineralogist 84 (1999) 764-768
The crystal chemistry of sogdianite, a milarite-group mineral
Note: U(1,2) for Li2 changed to match symmetry constraints
Locality: Dara-i-Pioz, Tadjikistan
_database_code_amcsd 0002224
10.053 10.053 14.211 90 90 120 P6/mcc
atom      x      y      z  occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
ZrA     1/3    2/3    .25  .38  .0036  .0036  .0047  .0018      0      0
FeA     1/3    2/3    .25 .365  .0036  .0036  .0047  .0018      0      0
TiA     1/3    2/3    .25  .19  .0036  .0036  .0047  .0018      0      0
AlA     1/3    2/3    .25 .065  .0036  .0036  .0047  .0018      0      0
NaB     1/3    2/3  .0192 .425  .0179  .0179  .0395  .0090      0      0
KC        0      0    .25       .0187  .0187  .0210  .0093      0      0
Si1  .11664 .35485 .11056       .0067  .0075  .0066  .0037  .0000 -.0007
Li2       0     .5    .25       .0133  .0183  .0132 .00915      0      0
O1    .1325  .3971      0       .0302  .0194  .0073  .0120      0      0
O2    .2211  .2778 .13506       .0145  .0187  .0194  .0131 -.0015 -.0013
O3   .16186  .5041 .17134       .0114  .0099  .0126  .0056 -.0016 -.0036
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Bederite
Download hom/bederite.pdf
Galliski M A, Cooper M A, Hawthorne F C, Cerny P
Download am/vol84/AM84_1674.pdf
American Mineralogist 84 (1999) 1674-1679
Bederite, a new pegmatite phosphate mineral from Nevados de Palermo, Argentina:
Description and crystal structure
_database_code_amcsd 0002333
12.559 12.834 11.714 90 90 90 Pcab
atom       x      y      z occ  Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
P1    .38715 .29998 .23044            .0093  .0071  .0061  .0002 -.0004 -.0008
P2    .09661 .44479 .25952            .0104  .0072  .0073 -.0002 -.0011  .0004
P3    .26392 .12462 .47847            .0137  .0070  .0069 -.0005 -.0001  .0000
Mn1   .14793 .20846 .23362 .51        .0119  .0087  .0128  .0009  .0013  .0020
Mg1   .14793 .20846 .23362 .31        .0119  .0087  .0128  .0009  .0013  .0020
Fe1   .14793 .20846 .23362 .16        .0119  .0087  .0128  .0009  .0013  .0020
Zn1   .14793 .20846 .23362 .02        .0119  .0087  .0128  .0009  .0013  .0020
Fe2   .33024 .04152 .22862 .78        .0093  .0068  .0062 -.0005  .0000 -.0004
Mg2   .33024 .04152 .22862 .13        .0093  .0068  .0062 -.0005  .0000 -.0004
Al2   .33024 .04152 .22862 .09        .0093  .0068  .0062 -.0005  .0000 -.0004
Mn3'   .0098  .2840  .4646     .0089
Mn3"  -.0036  .3062  .4655 .25 .0110
Mn3'"  .0247  .2644  .4611 .13 .0099
Na     .0090 -.0085 -.0162 .10 .0261
Ca     .0090 -.0085 -.0162 .03 .0261
Ca    .26053 .37624 .49935            .0139  .0098  .0088 -.0015  .0001  .0013
O1     .4925  .2729  .2894            .0119  .0157  .0117  .0025 -.0026 -.0004
O2     .4053  .3370  .1078            .0177  .0137  .0075  .0014  .0013  .0011
O3     .3171  .2010  .2272            .0137  .0085  .0165 -.0022 -.0008 -.0013
O4     .3301  .3849  .3012            .0120  .0114  .0108  .0003  .0010 -.0030
O5     .1637  .5455  .2561            .0156  .0075  .0127 -.0017 -.0002  .0003
O6     .1489  .3637  .1815            .0142  .0095  .0132  .0014  .0002 -.0031
O7     .0918  .4077  .3839            .0211  .0149  .0095 -.0051 -.0029  .0037
O8    -.0148  .4678  .2101            .0117  .0179  .0163  .0029 -.0029 -.0004
O9     .1891  .2041  .4213            .0205  .0097  .0110  .0032  .0002  .0010
O10    .3503  .1893  .5413            .0194  .0150  .0122 -.0070 -.0004 -.0021
O11    .1997  .0522  .5579            .0179  .0109  .0106 -.0032 -.0006  .0016
O12    .3227  .0493  .3971            .0235  .0156  .0096  .0065 -.0019 -.0016
O13   -.0279  .1184  .4910            .0213  .0283  .0148  .0046  .0010  .0062
H1      .003   .082   .557     .0539
H2      .002   .081   .425     .0539
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Obertiite
 
Hawthorne F C, Cooper M A, Grice J D, Ottolini L
Download am/vol85/AM85_236.pdf
American Mineralogist 85 (2000) 236-241
A new anhydrous amphibole from the Eifel region, Germany:
Description and crystal structure of obertiite, NaNa2(Mg3FeTi)Si8O22O2
Note: M1A and M1 are interchanged in the bond length table
_database_code_amcsd 0002347
9.776 17.919 5.292 90 104.05 90 C2/m
atom     x      y     z  occ  Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
O1   .1136  .0858 .2176            .0062  .0047  .0091  .0000  .0007  .0005
O2   .1170  .1652 .7249            .0052  .0128  .0040  .0000  .0001 -.0007
O3   .1034      0 .7061            .0054  .0127  .0043      0  .0021      0
O4   .3578  .2508 .7995            .0115  .0068  .0111  .0012  .0005 -.0036
O5   .3497  .1276 .0805            .0069  .0130  .0075  .0049  .0030 -.0008
O6   .3461  .1200 .5798            .0084  .0105  .0066 -.0046  .0003 -.0001
O7   .3434      0 .2996            .0099  .0087  .0138      0  .0051      0
SiT1 .2836 .08524 .2941            .0058  .0055  .0050 -.0004  .0013  .0008
SiT2 .2883 .17078 .7985            .0051  .0063  .0040  .0003  .0001 -.0008
Ti1A     0  .0788    .5  .43       .0094  .0094  .0047      0  .0002      0
Mn1A     0  .0788    .5 .185       .0094  .0094  .0047      0  .0002      0
Mg1      0  .0910    .5 .385       .0094  .0094  .0047      0  .0002      0
Mg2      0 .18172     0  .66       .0077  .0084  .0069      0  .0024      0
Fe2      0 .18172     0 .325       .0077  .0084  .0069      0  .0024      0
Al2      0 .18172     0 .015       .0077  .0084  .0069      0  .0024      0
Mg3      0      0     0  .04       .0068  .0082  .0081      0  .0007      0
Na4      0  .2738    .5  .92       .0240  .0159  .0253      0  .0160      0
Fe4      0  .2738    .5  .03       .0240  .0159  .0253      0  .0160      0
Ca4      0  .2738    .5            .0240  .0159  .0253      0  .0160      0
KAm   .048     .5  .101  .09 .0200
NaAm  .048     .5  .101  .19 .0200
NaA2     0  .4886     0  .22 .0200
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Ferri-obertiite
 
Hawthorne F C, Cooper M A, Grice J D, Ottolini L
Download am/vol85/AM85_236.pdf
American Mineralogist 85 (2000) 236-241
A new anhydrous amphibole from the Eifel region, Germany:
Description and crystal structure of obertiite, NaNa2(Mg3FeTi)Si8O22O2
Note: M1A and M1 are interchanged in the bond length table
Locality: Eifel region, Germany
_database_code_amcsd 0002347
9.776 17.919 5.292 90 104.05 90 C2/m
atom     x      y     z  occ  Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
O1   .1136  .0858 .2176            .0062  .0047  .0091  .0000  .0007  .0005
O2   .1170  .1652 .7249            .0052  .0128  .0040  .0000  .0001 -.0007
O3   .1034      0 .7061            .0054  .0127  .0043      0  .0021      0
O4   .3578  .2508 .7995            .0115  .0068  .0111  .0012  .0005 -.0036
O5   .3497  .1276 .0805            .0069  .0130  .0075  .0049  .0030 -.0008
O6   .3461  .1200 .5798            .0084  .0105  .0066 -.0046  .0003 -.0001
O7   .3434      0 .2996            .0099  .0087  .0138      0  .0051      0
SiT1 .2836 .08524 .2941            .0058  .0055  .0050 -.0004  .0013  .0008
SiT2 .2883 .17078 .7985            .0051  .0063  .0040  .0003  .0001 -.0008
Ti1A     0  .0788    .5  .43       .0094  .0094  .0047      0  .0002      0
Mn1A     0  .0788    .5 .185       .0094  .0094  .0047      0  .0002      0
Mg1      0  .0910    .5 .385       .0094  .0094  .0047      0  .0002      0
Mg2      0 .18172     0  .66       .0077  .0084  .0069      0  .0024      0
Fe2      0 .18172     0 .325       .0077  .0084  .0069      0  .0024      0
Al2      0 .18172     0 .015       .0077  .0084  .0069      0  .0024      0
Mg3      0      0     0  .04       .0068  .0082  .0081      0  .0007      0
Na4      0  .2738    .5  .92       .0240  .0159  .0253      0  .0160      0
Fe4      0  .2738    .5  .03       .0240  .0159  .0253      0  .0160      0
Ca4      0  .2738    .5            .0240  .0159  .0253      0  .0160      0
KAm   .048     .5  .101  .09 .0200
NaAm  .048     .5  .101  .19 .0200
NaA2     0  .4886     0  .22 .0200
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Mangani-obertiite
 
Hawthorne F C, Cooper M A, Grice J D, Ottolini L
Download am/vol85/AM85_236.pdf
American Mineralogist 85 (2000) 236-241
A new anhydrous amphibole from the Eifel region, Germany:
Description and crystal structure of obertiite, NaNa2(Mg3FeTi)Si8O22O2
Note: M1A and M1 are interchanged in the bond length table
Note: IMA name change from obertiite to ferri-obertiite to mangani-obertiite
Locality: Eifel region, Germany
_database_code_amcsd 0002347
9.776 17.919 5.292 90 104.05 90 C2/m
atom     x      y     z  occ  Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
O1   .1136  .0858 .2176            .0062  .0047  .0091  .0000  .0007  .0005
O2   .1170  .1652 .7249            .0052  .0128  .0040  .0000  .0001 -.0007
O3   .1034      0 .7061            .0054  .0127  .0043      0  .0021      0
O4   .3578  .2508 .7995            .0115  .0068  .0111  .0012  .0005 -.0036
O5   .3497  .1276 .0805            .0069  .0130  .0075  .0049  .0030 -.0008
O6   .3461  .1200 .5798            .0084  .0105  .0066 -.0046  .0003 -.0001
O7   .3434      0 .2996            .0099  .0087  .0138      0  .0051      0
SiT1 .2836 .08524 .2941            .0058  .0055  .0050 -.0004  .0013  .0008
SiT2 .2883 .17078 .7985            .0051  .0063  .0040  .0003  .0001 -.0008
Ti1A     0  .0788    .5  .43       .0094  .0094  .0047      0  .0002      0
Mn1A     0  .0788    .5 .185       .0094  .0094  .0047      0  .0002      0
Mg1      0  .0910    .5 .385       .0094  .0094  .0047      0  .0002      0
Mg2      0 .18172     0  .66       .0077  .0084  .0069      0  .0024      0
Fe2      0 .18172     0 .325       .0077  .0084  .0069      0  .0024      0
Al2      0 .18172     0 .015       .0077  .0084  .0069      0  .0024      0
Mg3      0      0     0  .04       .0068  .0082  .0081      0  .0007      0
Na4      0  .2738    .5  .92       .0240  .0159  .0253      0  .0160      0
Fe4      0  .2738    .5  .03       .0240  .0159  .0253      0  .0160      0
Ca4      0  .2738    .5            .0240  .0159  .0253      0  .0160      0
KAm   .048     .5  .101  .09 .0200
NaAm  .048     .5  .101  .19 .0200
NaA2     0  .4886     0  .22 .0200
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Symesite
Download hom/symesite.pdf
Welch M D, Cooper M A, Hawthorne F C, Criddle A J
Download am/vol85/AM85_1526.pdf
American Mineralogist 85 (2000) 1526-1533
Symesite, Pb10(SO4)O7Cl4(H2O), a new PbO-related sheet mineral: Description and
crystal structure
_database_code_amcsd 0002592
19.727 8.796 13.631 82.21 78.08 100.04 B-1
atom      x     y     z  Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
S     .0078 .2544 .1866        .0207  .0452  .0215  .0077 -.0018 -.0074
Pb1  .82782 .0100 .1516        .0148  .0132  .0193  .0021 -.0028 -.0047
Pb2  .20839 .5489 .1468        .0165  .0136  .0178  .0037 -.0057 -.0078
Pb3  .91743 .6592 .1589        .0146  .0194  .0196  .0032 -.0037 -.0088
Pb4  .74960 .3610 .1582        .0155  .0143  .0177  .0027 -.0041 -.0078
Pb5  .28295 .1886 .1591        .0146  .0131  .0159  .0017 -.0043 -.0053
Pb6  .66701 .7222 .1285        .0169  .0151  .0205  .0035 -.0083 -.0075
Pb7  .37766 .8428 .1443        .0131  .0149  .0211  .0009 -.0014 -.0074
Pb8  .11177 .8864 .1523        .0150  .0161  .0179  .0021 -.0058 -.0060
Pb9  .46460 .4403 .1449        .0145  .0149  .0229  .0002 -.0049 -.0026
Pb10 .56724 .1162 .1439        .0158  .0178  .0221  .0033 -.0063 -.0103
Cl1   .4486 .1997 .0252        .0204  .0245  .0284  .0020 -.0087 -.0068
Cl2   .8124 .7275 .0260        .0236  .0274  .0263  .0087 -.0079 -.0113
Cl3   .6322 .4249 .0121        .0261  .0233  .0310  .0054 -.0084 -.0118
Cl4   .2739 .9080 .0195        .0257  .0201  .0296  .0035 -.0082 -.0089
O1    .0321 .1060 .2046 .1036
O2    .0147 .2892 .0756 .1036
O3    .0598 .3721 .2150 .1036
O4   -.0691 .2300 .2296 .1036
O5    .6821 .5229 .2333 .0164
O6    .1413 .6865 .2450 .0196
O7    .5036 .2610 .2351 .0173
O8    .2157 .3468 .2640 .0158
O9    .7793 .1482 .2725 .0149
O10   .6374 .1767 .2498 .0150
O11   .3256 .9930 .2455 .0145
O12   .0947 .6320 .0098 .0643
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Vladykinite
 
Chakhmourdian A R, Cooper M A, Ball N, Reguir E P, Medici L, Abdu Y A, Antonov A A
 
American Mineralogist 99 (2014) 235-241
Vladykinite, Na3Sr4(Fe2+Fe3+)Si8O24: A new complex sheet silicate from peralkaline
rocks of the Murun complex, eastern Siberia, Russia
Locality: Murun complex, eastern Siberia, Russia
_database_code_amcsd 0020023
5.21381 7.9143 26.0888 90 90.3556 90 P2_1/c
atom      x       y       z   occ   Uiso U(1,1) U(2,2) U(3,3)  U(1,2) U(1,3)  U(2,3)
Na1      .5      .5      .5        .0278  .0125  .0464  .0244  -.0051  .0038  -.0174
Na2  .48483  .44221  .63351  .725  .0210  .0110  .0366  .0153   .0068  .0011   .0130
Ca2  .48483  .44221  .63351  .275  .0210  .0110  .0366  .0153   .0068  .0011   .0130
Sr1  .49578 .902940 .570050       .01107 .01124 .01049 .01149  .00041 .00051 -.00036
Sr2  .50609  .58890 .776998   .92 .01184 .01087 .01313 .01153  .00114 .00042 -.00075
K2   .50609  .58890 .776998   .02 .01184 .01087 .01313 .01153  .00114 .00042 -.00075
La2  .50609  .58890 .776998   .01 .01184 .01087 .01313 .01153  .00114 .00042 -.00075
Ce2  .50609  .58890 .776998  .005 .01184 .01087 .01313 .01153  .00114 .00042 -.00075
Fe2+ .00453  .75589 .675450  .375 .01134 .01494 .00987 .00921  .00097 .00026  .00018
Fe3+ .00453  .75589 .675450   .33 .01134 .01494 .00987 .00921  .00097 .00026  .00018
Mn   .00453  .75589 .675450   .13 .01134 .01494 .00987 .00921  .00097 .00026  .00018
Zn   .00453  .75589 .675450   .08 .01134 .01494 .00987 .00921  .00097 .00026  .00018
Al   .00453  .75589 .675450   .06 .01134 .01494 .00987 .00921  .00097 .00026  .00018
Mg   .00453  .75589 .675450  .025 .01134 .01494 .00987 .00921  .00097 .00026  .00018
Ti   .00453  .75589 .675450  .005 .01134 .01494 .00987 .00921  .00097 .00026  .00018
Si1  .94527  .39083 .714236       .01073 .00941  .0103 .01253 -.00032 .00084 -.00214
Si2  .95867  .10612 .634013       .01018 .00984  .0119 .00877  .00098 .00032 -.00105
Si3  .05166  .23197 .531395       .00944 .01026 .00856 .00950  .00120 .00122  .00102
Si4  .02973  .60042 .567524       .00895 .00852  .0087 .00961  .00019 .00013  .00002
O1    .2494  .39304  .71818        .0175  .0110  .0194  .0219  -.0013 -.0005  -.0047
O2    .8052  .56879  .70091        .0180  .0159  .0131  .0249   .0020  .0017   .0000
O3    .7963  .32075  .76480        .0170  .0150  .0175  .0185  -.0008  .0047  -.0004
O4    .8411  .26336  .66773        .0169  .0118  .0193  .0198   .0010 -.0001  -.0093
O5    .7412  .58495  .86101        .0209  .0121  .0349  .0157  -.0069 -.0009   .0055
O6    .7921 -.05618  .65173        .0161  .0178  .0156  .0151  -.0010  .0020   .0015
O7    .8648  .14346  .57432        .0138  .0131  .0175  .0107  -.0037 -.0009   .0019
O8    .2852  .11891  .51492        .0155  .0168  .0168  .0131   .0074  .0028   .0010
O9    .1552  .41060  .55787        .0131  .0127  .0090  .0177   .0005 -.0001  -.0012
O10   .1358  .71048  .51702        .0130  .0119  .0140  .0133   .0000  .0007   .0036
O11   .7275  .60334  .57060        .0140  .0100  .0170  .0150  -.0001  .0007   .0000
O12   .1881  .67881  .61515        .0145  .0140  .0152  .0143  -.0010 -.0026  -.0017
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Kulanite
Download hom/kulanite.pdf
Cooper M A, Hawthorne F C
Download cm/vol32/CM32_15.pdf
The Canadian Mineralogist 32 (1994) 15-19
Refinement of the crystal structure of kulanite
Note: occupancies of M1 and M2 have been switched, as noted by authors, 2006
Locality: Rapid Creek, Yukon, Canada
_database_code_amcsd 0005343
9.014 12.074 4.926 90 100.48 90 P2_1/m
atom      x       y      z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Ba   .54695     .75 .74102           .0081  .0090  .0075      0  .0011      0
FeM1 .29518 -.11021  .2092 .59       .0078  .0074  .0080  .0001  .0006 -.0006
MnM1 .29518 -.11021  .2092 .04       .0078  .0074  .0080  .0001  .0006 -.0006
MgM1 .29518 -.11021  .2092 .31       .0078  .0074  .0080  .0001  .0006 -.0006
AlM2  .0914  .40046  .1287 .94       .0062  .0063  .0056 -.0004  .0004      0
FeM2  .0914  .40046  .1287 .06       .0062  .0063  .0056 -.0004  .0004      0
P1    .1559     .75  .6860           .0066  .0063  .0053      0  .0007      0
P2   .33261  .44177  .7046           .0067  .0066  .0056  .0004  .0006  .0006
H1     .117    .228  -.186  .5  .01
H2     .034    .599   .346      .01
O1    .2781     .75  .9471           .0089  .0125  .0061      0 -.0007      0
O2    .2313     .75  .4325           .0109  .0098  .0066      0  .0026      0
O3    .0595   .6453  .6865           .0107  .0088  .0098 -.0037  .0030 -.0013
O4    .3679   .5565  .6099           .0132  .0082  .0098 -.0010  .0021  .0024
O5    .2581   .4521  .9668           .0116  .0141  .0059 -.0009  .0034 -.0009
O6    .2266   .3810  .4700           .0132  .0115  .0082 -.0008 -.0026 -.0011
O7    .4737   .3700  .7881           .0080  .0115  .0129  .0038  .0012  .0028
O8    .1236     .25  .0067           .0125  .0114  .0049      0  .0001      0
O9    .0593   .5572  .1907           .0111  .0102  .0063 -.0007  .0006 -.0031
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Wherryite
 
Cooper M A, Hawthorne F C
Download cm/vol32/CM32_373.pdf
The Canadian Mineralogist 32 (1994) 373-380
The crystal structure of wherryite, Pb7Cu2(SO4)4(SiO4)2(OH)2, a mixed
sulfate-silicate with [M(TO4)2] chains
Locality: Mammoth-St Anthony mine, Tiger, Pinal County, Arizona, USA
_database_code_amcsd 0005365
20.789 5.787 9.142 90 91.24 90 C2/m
atom     x    y      z U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Pb1  .1434    0  .2632   .029   .026   .026      0   .004      0
Pb2  .4739    0  .7061   .028   .031   .021      0   .001      0
Pb3  .3419    0  .3212   .028   .036   .028      0  -.001      0
Pb4      0    0      0   .037   .028   .030      0  -.004      0
Cu     .25  .25      0   .025   .021   .022   .002   .003      0
S1   .2668    0  .6575   .027   .019   .017      0   .004      0
S2   .4318   .5  .3475   .021   .021   .020      0   .003      0
Si   .3960    0 -.0089   .028   .023   .026      0   .005      0
O1   .3192    0   .030   .027   .017   .038      0   .009      0
O2   .3356    0   .615   .041   .032   .032      0   .014      0
O3   .4173 .216  -.110   .032   .025   .015   .005   .005      0
O4   .2235    0   .531   .033   .040   .025      0  -.009      0
O5   .3850   .5   .222   .036   .044   .024      0  -.005      0
O6   .4351    0   .148   .043   .028   .026      0   .007      0
O7   .2576 .206  -.251   .038   .036   .019      0   .007  -.001
O8   .4236 .293   .438   .040   .062   .033  -.006  -.002   .009
O9   .5036   .5  -.285   .019   .054   .056      0   .003      0
O10  .3091   .5  -.029   .025   .030   .021      0  -.005      0
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Fredrikssonite
Download hom/fredrikssonite.pdf
Burns P C, Cooper M A, Hawthorne F C
Download cm/vol32/CM32_397.pdf
The Canadian Mineralogist 32 (1994) 397-403
Jahn-Teller-distorted MnO6 octahedra in fredrikssonite, the fourth polymorph
of Mg2Mn(BO3)O2
_database_code_amcsd 0005368
9.198 12.528 2.965 90 90 90 Pbam
atom      x      y  z occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Mg1       0      0  0      .0057  .0058  .0069 -.0007      0      0
Mg2      .5      0 .5 .92  .0071  .0054  .0075  .0014      0      0
Fe2      .5      0 .5 .08  .0071  .0054  .0075  .0014      0      0
Mg3   .0048  .2800  0      .0062  .0054  .0067  .0009      0      0
Mn4  .74115 .38458 .5 .78  .0044  .0053  .0054 -.0001      0      0
Fe4  .74115 .38458 .5 .20  .0044  .0053  .0054 -.0001      0      0
Al4  .74115 .38458 .5 .02  .0044  .0053  .0054 -.0001      0      0
B     .2782  .3598 .5      .0088  .0073  .0027 -.0006      0      0
O1    .8536  .0449 .5      .0065  .0076  .0080  .0015      0      0
O2    .3807  .0786  0      .0069  .0052  .0083 -.0006      0      0
O3    .6277  .1423 .5      .0058  .0061  .0093  .0001      0      0
O4    .1130  .1422  0      .0064  .0070  .0082  .0003      0      0
O5    .8559  .2349 .5      .0065  .0070  .0087 -.0016      0      0
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Tusionite
Download hom/tusionite.pdf
Cooper M A, Hawthorne F C, Novak M
Download cm/vol32/CM32_903.pdf
The Canadian Mineralogist 32 (1994) 903-907
The crystal structure of tusionite, MnSn(BO3)2,
a dolomite-structure borate
_database_code_amcsd 0005417
4.781 4.781 15.381 90 90 120 R-3
atom     x      y     z U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Mn       0      0     0  .0072  .0072  .0128  .0036      0      0
Sn       0      0    .5  .0036  .0036  .0114  .0018      0      0
B        0      0 .2444  .0062  .0062  .0124  .0031      0      0
O    .2800 -.0155 .2453  .0064  .0080  .0183  .0046 -.0010 -.0017
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Parakhinite
Download hom/parakhinite.pdf
Burns P C, Cooper M A, Hawthorne F C
Download cm/vol33/CM33_33.pdf
The Canadian Mineralogist 33 (1995) 33-40
Parakhinite, Cu3PbTeO6(OH)2: Crystal structure and revision of chemical formula
_database_code_amcsd 0005427
5.765 5.765 18.001 90 90 120 P3_2
atom     x     y      z  Uiso
Pb   .3331 .1659  .1883 .0095
Te   .3296 .1661 -.0167 .0003
Cu1   .833  .659 -.2733 .0012
Cu2   .326  .660  .0592 .0006
Cu3  -.177  .660 -.0155 .0005
O1    .575  .413  -.082 .0010
O2    .080  .909  -.084 .0027
O3    .497  .980  -.012 .0036
O4    .576  .412   .059 .0006
O5    .118  .364  -.015 .0086
O6    .076  .911   .058 .0010
OH7   .561  .916   .134 .0015
OH8   .081  .413   .132 .0019
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Khinite
Download hom/khinite.pdf
Burns P C, Cooper M A, Hawthorne F C
Download cm/vol33/CM33_33.pdf
The Canadian Mineralogist 33 (1995) 33-40
Parakhinite, Cu3PbTeO6(OH)2: Crystal structure and revision of chemical formula
Note: This mineral is now known as the -3T polytype of khinite,
formerly known as parakhinite
_database_code_amcsd 0005428
5.765 5.765 18.001 90 90 120 P3_2
atom     x     y      z  Uiso
Pb   .3331 .1659  .1883 .0095
Te   .3296 .1661 -.0167 .0003
Cu1   .833  .659 -.2733 .0012
Cu2   .326  .660  .0592 .0006
Cu3  -.177  .660 -.0155 .0005
O1    .575  .413  -.082 .0010
O2    .080  .909  -.084 .0027
O3    .497  .980  -.012 .0036
O4    .576  .412   .059 .0006
O5    .118  .364  -.015 .0086
O6    .076  .911   .058 .0010
OH7   .561  .916   .134 .0015
OH8   .081  .413   .132 .0019
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Claringbullite
Download hom/claringbullite.pdf
Burns P C, Cooper M A, Hawthorne F C
Download cm/vol33/CM33_633.pdf
The Canadian Mineralogist 33 (1995) 633-639
Claringbullite: A Cu oxysalt with Cu in trigonal-prismatic coordination
_database_code_amcsd 0005432
6.6733 6.6733 9.185 90 90 120 P6_3/mmc
atom     x     y     z occ  Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Cu1     .5     0     0            .0091  .0088  .0256  .0044 -.0030 -.0061
Cu2  .3711 .7422   .75 .33        .0086  .0124  .0054  .0062      0      0
H     .125  .875  .868     .0200
Cl1    2/3   1/3   .75            .0235  .0235  .0247  .0118      0      0
OH2      0     0   .75 .71        .0396  .0396  .0515  .0198      0      0
Cl2      0     0   .75 .29        .0396  .0396  .0515  .0198      0      0
O1   .2017 .7983 .9082            .0084  .0084  .0138  .0034 -.0017  .0017
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Guilleminite
Download hom/guilleminite.pdf
Cooper M A, Hawthorne F C
Download cm/vol33/CM33_1103.pdf
The Canadian Mineralogist 33 (1995) 1103-1109
The crystal structure of guilleminite, a hydrated Ba-U-Se sheet structure
_database_code_amcsd 0005466
7.084 7.293 16.881 90 90 90 P2_1nm
atom     x     y     z  Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Ba       0 .0765     0        .0083  .0173  .0376 -.0005      0      0
U1   .8208 .3912    .5        .0023  .0149  .0151  .0004      0      0
U2   .3222 .3942 .3917        .0024  .0161  .0117 -.0002 -.0009  .0007
Se   .8302 .3713 .2959        .0073  .0255  .0132  .0007  .0014  .0017
O1    .840  .146    .5 .0171
O2    .504  .325    .5 .0113
O3    .140  .403    .5 .0063
O4    .298  .363     0 .0289
O5    .357  .636  .397 .0161
O6    .303  .147  .385 .0225
O7    .994  .433  .365 .0261
O8    .292  .428  .250 .0169
O9    .655  .364  .362 .0236
Wat1  .617  .119     0 .0213
Wat2  .154  .099  .158 .0589
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Geminite
Download hom/geminite.pdf
Cooper M A, Hawthorne F C
Download cm/vol33/CM33_1111.pdf
The Canadian Mineralogist 33 (1995) 1111-1118
The crystal structure of geminite, Cu(AsO3OH)(H2O), a heteropolyhedral sheet
structure
Locality: Cap Garone, France
_database_code_amcsd 0005467
9.841 10.818 15.733 95.71 90.94 103.11 C-1
atom      x      y      z  Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Cu1  .49866 .13660 .04077        .0096  .0055  .0153  .0007  .0046 -.0004
Cu2  .48345 .62955 .45349        .0107  .0070  .0134 -.0002  .0025  .0003
Cu3  .01012 .60394 .44019        .0097  .0072  .0116 -.0004  .0001  .0019
Cu4  .02707 .11589 .06574        .0097  .0064  .0096 -.0003  .0026  .0003
As1  .26543 .82512 .39740        .0070  .0062  .0084  .0006  .0011  .0005
As2  .24963 .88816 .08837        .0067  .0068  .0087  .0016  .0012  .0012
As3  .23023 .37903 .40751        .0068  .0089  .0087  .0004  .0008  .0018
As4  .30803 .33700 .10421        .0066  .0048  .0079  .0009  .0010  .0011
H1     .248   .868   .263 .0032
H2     .262   .092   .135 .0032
H3     .231   .562   .355 .0032
H4     .284   .367   .246 .0032
H5     .122   .519   .208 .0050
H6     .168   .663   .181 .0050
H7     .092  -.001   .339 .0032
H8     .125   .122   .305 .0032
H9     .500   .118   .279 .0032
H10    .379   .187   .330 .0032
H11    .430   .610   .221 .0032
H12    .403   .720   .181 .0032
O1    .3268  .7021  .3564        .0157  .0098  .0174  .0058  .0047  .0011
O2    .1242  .7808  .4571        .0107  .0092  .0141 -.0008  .0047  .0008
O3    .3854  .9373  .4567        .0104  .0103  .0107 -.0008 -.0023  .0007
O4    .2912  .8134  .1688        .0249  .0207  .0110  .0138  .0028  .0074
O5    .1219  .7994  .0219        .0095  .0077  .0132 -.0016 -.0014  .0011
O6    .3881  .9569  .0328        .0093  .0084  .0179 -.0005  .0080  .0009
O7    .1148  .2967  .4696        .0080  .0072  .0142 -.0020  .0043  .0015
O8    .3729  .4591  .4655        .0109  .0108  .0190 -.0029 -.0074  .0050
O9    .2661  .2839  .3237        .0181  .0141  .0106  .0046  .0040  .0013
O10   .3838  .2163  .1225        .0118  .0085  .0141  .0040  .0029  .0042
O11   .1454  .2858  .0610        .0083  .0100  .0148  .0002 -.0017  .0058
O12   .3996  .4445  .0436        .0123  .0058  .0085 -.0012  .0042  .0004
Oh1   .2046  .8932  .3159        .0210  .0159  .0110  .0084 -.0004  .0005
Oh2   .1882  .0149  .1364        .0136  .0131  .0135  .0061  .0029  .0001
Oh3   .1553  .4892  .3635        .0151  .0138  .0171  .0070  .0020  .0059
Oh4   .2999  .4234  .1998        .0254  .0099  .0088  .0039  .0052 -.0017
OW1   .0910  .5877  .1824        .0235  .0251  .0294  .0077 -.0022  .0043
OW2   .0537  .0754  .3401        .0202  .0164  .0165  .0104  .0025  .0010
OW3   .4376  .1241  .3267        .0203  .0190  .0165  .0086  .0001  .0054
OW4   .4726  .6672  .1792        .0184  .0141  .0112  .0069  .0048  .0020
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Mottramite
Download hom/mottramite.pdf
Cooper M A, Hawthorne F C
Download cm/vol33/CM33_1119.pdf
The Canadian Mineralogist 33 (1995) 1119-1124
The crystal structure of mottramite, and the nature of Cu=Zn solid solution in
the mottramite-descloizite series
_database_code_amcsd 0005468
7.667 6.053 9.316 90 90 90 Pnma
atom      x    y      z  Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Cu       .5    0      0        .0181  .0177  .0127  .0001  .0013 -.0011
Pb   .13186  .25 .17374        .0168  .0276  .0142      0  .0002      0
V     .8778  .75  .1939        .0150  .0145  .0119      0  .0009      0
H       .71  .25   -.02 .0200
O1    .8847 .507  .2954        .0199  .0172  .0216 -.0054 -.0013  .0011
O2     .053  .75   .085        .0170  .0299  .0226      0  .0053      0
O3     .703  .75   .081        .0131  .0184  .0159      0 -.0011      0
Oh     .637  .25   .063        .0211  .0052  .0147      0 -.0016      0
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Diaboleite
Download hom/diaboleite.pdf
Cooper M A, Hawthorne F C
Download cm/vol33/CM33_1125.pdf
The Canadian Mineralogist 33 (1995) 1125-1129
Diaboleite, Pb2Cu(OH)4Cl2, a defect perovskite structure with stereoactive
lone-pair behavior of Pb
_database_code_amcsd 0005469
5.880 5.880 5.500 90 90 90 P4mm
atom     x     y     z  Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Pb      .5     0 .7298        .0100  .0152  .0165      0      0      0
Cu       0     0 .0282        .0092  .0092  .0157      0      0      0
Cl1      0     0  .492        .0234  .0234  .0146      0      0      0
Cl2     .5    .5  .420        .0287  .0287  .0193      0      0      0
O    .2336 .2336  .966        .0120  .0120  .0226 -.0016 -.0009 -.0009
H     .291  .291  .122 .0100
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Uvite
Download hom/uvite.pdf
Taylor M C, Cooper M A, Hawthorne F C
Download cm/vol33/CM33_1215.pdf
The Canadian Mineralogist 33 (1995) 1215-1221
Local charge-compensation in hydroxyl-deficient uvite
Locality: East Africa
_database_code_amcsd 0005475
15.917 15.917 7.189 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)
CaX       0      0  .8408 .43        .0178  .0178  .0204  .0089      0      0
NaX       0      0  .8408 .40        .0178  .0178  .0204  .0089      0      0
MgY  .06148 .93852  .4269 .57        .0048  .0048  .0090  .0015  .0018 -.0018
AlY  .06148 .93852  .4269 .43        .0048  .0048  .0090  .0015  .0018 -.0018
AlZ  .26126 .29749  .4534 .86        .0074  .0073  .0057  .0037 -.0005  .0001
MgZ  .26126 .29749  .4534 .13        .0074  .0073  .0057  .0037 -.0005  .0001
CrZ  .26126 .29749  .4534 .01        .0074  .0073  .0057  .0037 -.0005  .0001
Si   .18986 .19175  .0640            .0057  .0058  .0052  .0027  .0008  .0005
B     .8904  .1096  .6113            .0079  .0079  .0058  .0035  .0003 -.0003
O1        0      0  .2929 .69        .0129  .0129  .0085  .0065      0      0
OH1       0      0  .2929 .31        .0129  .0129  .0085  .0065      0      0
O2   .93958 .06042  .5795            .0129  .0129  .0158  .0093 -.0001  .0001
O3   .13052 .86948  .5538            .0154  .0154  .0043  .0008 -.0002  .0002
H3    .1264  .8736  .6876     .0300
O4   .90697 .09303 -.0087            .0098  .0098  .0105  .0006 -.0011  .0011
O5   .09146 .90854 -.0292            .0094  .0094  .0105  .0008 -.0004  .0004
O6   .18417 .19430  .2874            .0114  .0119  .0063  .0066  .0020  .0011
O7   .28499 .28554 -.0137            .0081  .0092  .0086  .0020  .0012  .0017
O8   .26962 .20899  .6249            .0099  .0065  .0147  .0040 -.0019 -.0006
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Ludlockite
Download hom/ludlockite.pdf
Cooper M A, Hawthorne F C
Download cm/vol34/CM34_79.pdf
The Canadian Mineralogist 34 (1996) 79-89
The crystal structure of ludlockite, PbFe4As10O22, the mineral with
pentameric arsenite groups and orange hair
_database_code_amcsd 0005479
10.426 12.074 18.349 101.84 100.21 90.60 A-1
atom      x      y      z U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Pb   .24520 .25922 .74729  .0357  .0171  .0219 -.0009 -.0016  .0051
Fe1   .4840  .5230  .2627  .0044  .0117  .0138  .0021  .0002  .0025
Fe2   .2503  .5827  .7475  .0055  .0111  .0118  .0011 -.0007  .0038
Fe3   .0194  .5144  .2413  .0059  .0103  .0141  .0004 -.0009  .0027
Fe4   .2521  .3460  .2532  .0060  .0104  .0154  .0004 -.0018  .0033
As1   .1716  .6192 .92339  .0084  .0132  .0117 -.0002 -.0007  .0015
As2   .2372  .4978 .12130  .0099  .0144  .0127 -.0002  .0015  .0043
As3   .4370  .5037 .90356  .0077  .0155  .0143  .0031 -.0010  .0055
As4   .4903  .2600 .13975  .0070  .0106  .0135 -.0010 -.0009  .0006
As5   .0327  .3808 .90857  .0107  .0175  .0174  .0006 -.0021  .0081
As6   .4586  .7718 .09138  .0104  .0156  .0165  .0009 -.0034 -.0010
As7   .0551  .4156 .59003  .0071  .0148  .0131 -.0002 -.0006 -.0005
As8   .3326  .5032 .57116  .0118  .0151  .0114  .0017 -.0007  .0035
As9   .0032  .8215 .85918  .0068  .0124  .0113  .0021 -.0015  .0031
As10  .2686  .5870 .38155  .0102  .0165  .0110  .0032  .0007  .0010
O1    .1310  .5901  .8215  .0181  .0136  .0071 -.0040 -.0024 -.0013
O2    .3493  .4862  .3212  .0024  .0114  .0117 -.0017 -.0014 -.0031
O3    .1562  .1994  .1976  .0096  .0089  .0128  .0026 -.0002  .0019
O4    .3676  .5415  .6720  .0071  .0151  .0154  .0002 -.0004 -.0017
O5    .1162  .4554  .6911  .0101  .0174  .0111 -.0038 -.0016  .0035
O6    .0905  .3885  .3038  .0089  .0167  .0133  .0039 -.0020  .0097
O7    .4110  .3597  .2002  .0071  .0082  .0178  .0046  .0016 -.0003
O8    .3470  .7297  .8059  .0121  .0076  .0143  .0030 -.0068  .0017
O9    .3790  .4892  .8051  .0104  .0180  .0110  .0005 -.0067  .0057
O10   .2067  .8945  .0602  .0057  .0182  .0178  .0006 -.0015 -.0051
O11   .1468  .6236  .3122  .0032  .0133  .0256 -.0011 -.0051  .0052
O12   .4408  .3279  .6851  .0249  .0193  .0084 -.0033  .0002 -.0014
O13   .2867  .5113  .9351  .0089  .0249  .0217  .0095  .0087  .0078
O14   .3631  .2171  .8860  .0047  .0195  .0318 -.0024 -.0080 -.0042
O15   .0439  .3668  .8123  .0275  .0212  .0237  .0083  .0029  .0131
O16   .0419  .5346  .9390  .0150  .0218  .0127 -.0022 -.0002  .0065
O17   .4511  .9014  .0538  .0123  .0184  .0209  .0074  .0099  .0013
O18   .4783  .6521  .9242  .0177  .0168  .0211 -.0044  .0037  .0114
O19   .1546  .4398  .1854  .0077  .0183  .0101  .0018 -.0015  .0026
O20   .1440  .6248  .1108  .0087  .0259  .0309  .0009 -.0007  .0197
O21   .3577  .5858  .1911  .0067  .0163  .0181 -.0036 -.0008  .0070
O22   .0326  .5554  .5752  .0254  .0191  .0129  .0019  .0046  .0054
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Shigaite
Download hom/shigaite.pdf
Cooper M A, Hawthorne F C
Download cm/vol34/CM34_91.pdf
The Canadian Mineralogist 34 (1996) 91-97
The crystal structure of shigaite, [AlMn2(OH)6]3(SO4)2Na(H2O)6{H2O}6, a
hydrotalcite-group mineral
_database_code_amcsd 0005480
9.512 9.512 33.074 90 90 120 R-3
atom      x     y      z Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Mn   -.0011 .3336 .16671       .0066  .0062  .0261  .0031  .0003  .0008
Al1       0     0 .16475       .0054  .0054  .0118  .0027      0      0
Al2     1/3   2/3    1/6       .0050  .0050  .0146  .0025      0      0
Na        0     0      0       .0336  .0336  .0324  .0168      0      0
S       2/3   1/3 .03822       .0181  .0181  .0184  .0091      0      0
H1     .584  .156  .1082  .02
H2     .193  .109  .1052  .02
H3     .197  .475  .1087  .02
H4     .172  .507   .035  .07
H5     .004  .394   .054  .07
H6     .172  .262   .055  .07
H7     .320  .242   .045  .07
O1      1/3   2/3  .0063       .0342  .0342  .0118  .0171      0      0
O2    .6144 .1690  .0535       .0373  .0189  .0322  .0138  .0023  .0028
Oh1   .5705 .1373  .1374       .0114  .0072  .0112  .0046  .0009 -.0008
Oh2   .1979 .0984  .1346       .0072  .0101  .0146  .0037  .0021  .0014
Oh3   .2336 .4698  .1361       .0125  .0092  .0125  .0057  .0002 -.0002
OW1   .1180 .4236  .0556       .0280  .0381  .0302  .0165  .0034  .0077
OW2   .2036 .1794  .0501       .0245  .0297  .0384  .0122  .0018 -.0013
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Rapidcreekite
Download hom/rapidcreekite.pdf
Cooper M A, Hawthorne F C
Download cm/vol34/CM34_99.pdf
The Canadian Mineralogist 34 (1996) 99-106
The crystal structure of rapidcreekite, Ca2(SO4)(CO3)(H2O)4,
and its relation to the structure of gypsum
_database_code_amcsd 0005481
15.517 19.226 6.1646 90 90 90 Pcnb
atom     x     y     z U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Ca1  .3341 .2896 .2009  .0129  .0106  .0140  .0001  .0005 -.0005
Ca2  .3276 .0533 .1883  .0133  .0098  .0149 -.0003  .0004 -.0002
S    .1688 .4193 .0268  .0140  .0099  .0143 -.0020 -.0013 -.0021
C    .1914 .1739  .431  .0106  .0113  .0120  .0039 -.0024 -.0012
O1   .2247 .3589  .050  .0180  .0158  .0250  .0080 -.0069  .0032
O2   .2137 .2329  .357  .0185  .0090  .0175 -.0069  .0051  .0002
O3   .3898 .4039  .343  .0162  .0129  .0246 -.0027  .0040 -.0034
O4   .3712 .1714 .0735  .0165  .0118  .0171  .0008 -.0029 -.0037
O5   .2286 .1168  .383  .0184  .0109  .0216  .0007  .0088  .0029
O6   .2810 .4830  .484  .0235  .0103  .0160  .0023 -.0063  .0000
O7   .1181 .4321  .222  .0203  .0202  .0158 -.0025  .0065  .0001
Wat1 .0894 .2389  .013  .0186  .0231  .0248 -.0032 -.0004 -.0014
Wat2 .0478 .3236  .466  .0181  .0307  .0257 -.0052 -.0079  .0046
Wat3 .0746 .0196  .397  .0173  .0211  .0162 -.0053 -.0060  .0018
Wat4 .4341 .0914  .469  .0140  .0233  .0226 -.0016 -.0025  .0022
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Keyite
Download hom/keyite.pdf
Cooper M A, Hawthorne F C
Download cm/vol34/CM34_623.pdf
The Canadian Mineralogist 34 (1996) 623-630
The crystal structure of keyite, Cu3(Zn,Cu)4Cd2(AsO4)6(H2O)2, an oxysalt mineral
with essential cadmium
_database_code_amcsd 0005498
11.654 12.780 6.840 90 99.11 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)
Cu1    .75   .25   .25  .5        .0076  .0156  .0254  .0052  .0024 -.0083
Cu2    .25 .2402     0            .0048  .0068  .0279      0  .0000      0
Zn   .5246 .0928 .1583            .0055  .0049  .0234  .0001  .0019 -.0012
Cd     .75 .4964     0            .0038  .0093  .0274      0 -.0008      0
As1    .25 .0277     0            .0030  .0064  .0222      0  .0036      0
As2  .5057 .3638 .1414            .0034  .0034  .0204 -.0003  .0014 -.0013
O1    .975  .065  .147     .0102
O2    .570  .246  .188     .0134
O3    .350  .122  .090     .0145
O4    .931  .419  .041     .0118
O5    .708  .045  .184     .0151
O6    .362  .350  .063     .0122
Wat    .75  .268  .023     .0120
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Spiroffite
Download hom/spiroffite.pdf
Cooper M A, Hawthorne F C
Download cm/vol34/CM34_821.pdf
The Canadian Mineralogist 34 (1996) 821-826
The crystal structure of spiroffite
Locality: Moctezuma, Sonora, Mexico
_database_code_amcsd 0005504
12.870 5.3813 11.888 90 98.22 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)
Te1      .5 .36091    .25  .0092  .0106  .0105      0  .0014      0
Te2  .13776 .18589 .05780  .0096  .0111  .0082  .0017  .0008 -.0006
Mn   .22883  .1987 .35050  .0108  .0098  .0097 -.0015  .0018 -.0006
O1    .0754  .0761  .3532  .0121  .0271  .0121 -.0052  .0030 -.0030
O2    .3846  .3853  .3583  .0131  .0117  .0144 -.0011  .0067 -.0029
O3    .2613  .0158  .0289  .0107  .0127  .0113  .0013  .0046  .0023
O4    .1961  .3612  .1872  .0219  .0126  .0083 -.0025  .0013 -.0013
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Schoepite
Download hom/schoepite.pdf
Finch R J, Cooper M A, Hawthorne F C, Ewing R C
Download cm/vol34/CM34_1071.pdf
The Canadian Mineralogist 34 (1996) 1071-1088
The crystal structure of schoepite, [(UO2)8O2(OH)12](H2O)12
_database_code_amcsd 0005517
14.337 16.813 14.731 90 90 90 P2_1ca
atom       x      y     z  Uiso
U1     .2591  .5132 .7583 .0111
U2     .0276  .3775 .7628 .0136
U3     .2792  .7451 .7474 .0123
U4    -.0008  .6127 .7497 .0122
U5     .2797  .0134 .7406 .0100
U6     .0117  .8772 .7631 .0071
U7     .2607  .2450 .7520 .0084
U8     .0398  .1132 .7500 .0084
O1     .2786  .5016 .6402 .0150
O2     .2473  .5218 .8791 .0077
O3     .0229  .3409 .6490 .0160
O4     .0302  .4156 .8724 .0109
O5     .2344  .7381 .6367 .0215
O6     .3262  .7618 .8593 .0113
O7     .0162  .6487 .6383 .0429
O8    -.0041  .5815 .8689 .0099
O9     .3063  .0221 .6248 .0198
O10    .2575 -.0092 .8559 .0236
O11    .0124  .9067 .8803 .0142
O12    .0057  .8446 .6484 .0151
O13    .2249  .2533 .6364 .0256
O14    .2980  .2352 .8685 .0182
O15    .0431  .0800 .8616 .0203
O16    .0345  .1425 .6332 .0063
O17   -.1530  .6265 .7408 .0103
O18    .1985  .1205 .7619 .0103
OH1    .3412  .8803 .7036 .0094
OH2    .4180  .4814 .7885 .0111
OH3    .1612  .6457 .7802 .0123
OH4    .1578  .8270 .7948 .0141
OH5   -.0372  .7429 .7985 .0084
OH6    .1026  .5020 .7041 .0087
OH7    .2083  .3751 .7845 .0094
OH8    .1222 -.0209 .7053 .0111
OH9    .3835  .1501 .7099 .0123
OH10   .3881  .3213 .6980 .0141
OH11   .0907  .2490 .8053 .0084
OH12   .4422 -.0010 .7811 .0087
Wat1   .3221 -.1226 .5227 .0291
Wat2   .4091  .5197 .4790 .0189
Wat3   .1703  .3499 .4761 .0169
Wat4   .1874  .1324 .4837 .0276
Wat5   .4822  .7469 .5139 .0420
Wat6   .1038  .5038 .5341 .0209
Wat7   .2434  .6184 .4811 .0330
Wat8   .1451 -.0423 .5225 .0501
Wat9   .3871  .1600 .5295 .0456
Wat10  .3595  .3528 .5145 .0329
Wat11  .0895  .7612 .4862 .0493
Wat12  .4307  .0066 .4664 .0194
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Wicksite
Download hom/wicksite.pdf
Cooper M A, Hawthorne F C
Download cm/vol35/CM35_777.pdf
The Canadian Mineralogist 35 (1997) 777-784
The crystal structure of wicksite
_database_code_amcsd 0005528
12.524 12.907 11.646 90 90 90 Pcab
atom      x      y      z occ  Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
P1   .39144 .30143 .22496            .0074  .0079  .0068 -.0001 -.0001 -.0006
P2   .10100 .44304 .25356            .0079  .0072  .0071  .0001 -.0002 -.0001
P3   .26745 .12409 .47592            .0102  .0069  .0081 -.0001 -.0010 -.0001
FeM1 .15443 .20669 .22665 .78        .0085  .0083  .0105  .0006  .0009  .0011
MgM1 .15443 .20669 .22665 .21        .0085  .0083  .0105  .0006  .0009  .0011
FeM2 .33291 .04305 .22587 .64        .0073  .0072  .0070  .0006 -.0001 -.0003
MgM2 .33291 .04305 .22587 .27        .0073  .0072  .0070  .0006 -.0001 -.0003
AlM2 .33291 .04305 .22587 .09        .0073  .0072  .0070  .0006 -.0001 -.0003
FeM3 .02571 .26873 .45508 .70        .0207  .0138  .0100 -.0071 -.0024  .0002
MnM3 .02571 .26873 .45508 .30        .0207  .0138  .0100 -.0071 -.0024  .0002
Ca   .26395 .37404 .49346            .0120  .0117  .0103 -.0014 -.0012  .0016
Na        0      0      0            .0232  .0372  .0392  .0072 -.0047  .0226
H1     .013   .085   .549     .0700
H2    -.007   .074   .421     .0700
O1    .4989  .2754  .2820            .0086  .0144  .0114  .0017 -.0020 -.0003
O2    .4092  .3380  .1008            .0145  .0138  .0073  .0015  .0016  .0011
O3    .3216  .2027  .2215            .0105  .0122  .0164 -.0024 -.0002 -.0001
O4    .3358  .3850  .2973            .0103  .0139  .0110  .0015  .0007 -.0037
O5    .1660  .5444  .2551            .0163  .0078  .0132 -.0027  .0008  .0006
O6    .1550  .3625  .1765            .0113  .0099  .0088  .0006  .0006 -.0015
O7    .0938  .4034  .3784            .0144  .0116  .0072  .0005  .0006  .0011
O8   -.0097  .4660  .2013            .0122  .0193  .0155  .0049 -.0025  .0003
O9    .1923  .2033  .4165            .0139  .0100  .0114  .0023 -.0005  .0016
O10   .3527  .1897  .5400            .0162  .0144  .0125 -.0054 -.0019 -.0022
O11   .2009  .0519  .5539            .0165  .0088  .0126 -.0031 -.0012  .0016
O12   .3297  .0509  .3959            .0184  .0152  .0127  .0087 -.0034 -.0037
O13  -.0276  .1165  .4864            .0186  .0143  .0124  .0020  .0002  .0017
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Marshite
Download hom/marshite.pdf
Cooper M A, Hawthorne F C
Download cm/vol35/CM35_785.pdf
The Canadian Mineralogist 35 (1997) 785-786
A note on the crystal structure of marshite
Note: ZnS structure, sphalerite structure
_database_code_amcsd 0005529
6.063 6.063 6.063 90 90 90 F-43m
atom   x   y   z U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Cu   .25 .25 .25  .0336  .0336  .0336      0      0      0
I      0   0   0  .0194  .0194  .0194      0      0      0
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Burangaite
Download hom/burangaite.pdf
Selway J B, Cooper M A, Hawthorne F C
Download cm/vol35/CM35_1515.pdf
The Canadian Mineralogist 35 (1997) 1515-1522
Refinement of the crystal structure of burangaite
_database_code_amcsd 0005534
25.099 5.0491 13.438 90 110.88 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)
Na        0 -.1475    .25       .0110  .0190  .0122      0  .0046      0
Al1       0      0      0       .0052  .0069  .0063  .0001  .0021 -.0004
Fe2     .25    .25      0       .0053  .0068  .0059 -.0046  .0008 -.0003
Al3  .15172 -.0184 .10937       .0051  .0057  .0047 -.0003  .0019 -.0004
Al4  .14090 -.2243 .35101       .0051  .0045  .0043  .0008  .0018  .0002
P1   .21594  .2660 .32744       .0046  .0043  .0045 -.0001  .0017 -.0001
P2   .08058  .2752 .39430       .0049  .0047  .0055  .0000  .0022  .0002
H5     .153   .392   .018  .05
H8     .145  -.423   .195  .05
H11    .079   .231   .130  .05
H12a   .004  -.457   .098  .05
H12b  .0630   -.29   .134  .05
O1   .09188  .0558  .3256      .0084  .0063  .0082  .0018  .0027  -.0009
O2   .07990  .5443  .3412      .0075  .0056  .0081 -.0003  .0029   .0018
O3   .02109  .2212  .4013      .0057  .0096  .0109 -.0004  .0045   .0021
O4   .12559  .2796  .5061      .0089  .0070  .0056 -.0012  .0012   .0007
O5   .16661  .2148  .0085      .0085  .0083  .0073  .0003  .0045  -.0002
O6   .20824  .0037  .3798      .0074  .0067  .0077 -.0002  .0020   .0022
O7   .19596 -.5027  .3816      .0078  .0063  .0077  .0010  .0028  -.0018
O8   .12955 -.2502  .2046      .0079  .0071  .0062  .0001  .0033   .0005
O9   .17616  .2552  .2105      .0087  .0076  .0058  .0003  .0013  -.0005
O10  .22232 -.1896  .1574      .0065  .0103  .0125  .0015  .0042   .0019
O11  .07453  .1270  .0660      .0055  .0077  .0106 -.0002  .0019  -.0012
O12  .02132 -.2822  .1022      .0082  .0100  .0104 -.0003  .0030   .0020
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Tadzhikite-(Ce)
 
Hawthorne F C, Cooper M A, Taylor M C
Download cm/vol36/CM36_817.pdf
The Canadian Mineralogist 36 (1998) 817-822
Refinement of the crystal structure of tadzhikite
Locality: Dara-i-Pioz, Tadzhikistan
_database_code_amcsd 0005547
19.058 4.729 10.321 90 111.39 90 P2/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)
Si1   .1025 .4847 .6480     .020   .019   .028   .013      0   .006      0
Si2   .3870 .4963 .8365     .020   .019   .027   .012   .001   .006      0
Ti        0     0     0 .56 .022   .019   .030   .014   .001   .002  -.003
Fe        0     0     0 .30 .022   .019   .030   .014   .001   .002  -.003
Al        0     0     0 .07 .022   .019   .030   .014   .001   .002  -.003
Mn        0     0     0 .04 .022   .019   .030   .014   .001   .002  -.003
B1    .1724 .5238 .4515     .017   .015   .027   .009   .002   .004   .001
B2    .2465 .4582 .8650     .015   .017   .022   .008   .001   .005   .004
Ca1   .2521 .0011 .3402     .021   .022   .029   .011      0   .007   .001
Ca2   .3443 .9615 .0703 .43 .020   .017   .030   .013      0   .007  -.001
Y2    .3443 .9615 .0703 .45 .020   .017   .030   .013      0   .007  -.001
Na2   .3443 .9615 .0703 .12 .020   .017   .030   .013      0   .007  -.001
Ce1   .0385 .0147 .3593 .18 .011
Nd1   .0385 .0147 .3593 .09 .011
La1   .0385 .0147 .3593 .04 .011
Dy1   .0385 .0147 .3593 .03 .011
Pr1   .0385 .0147 .3593 .02 .011
Gd1   .0385 .0147 .3593 .02 .011
Sm1   .0385 .0147 .3593 .02 .011
Er1   .0385 .0147 .3593 .01 .011
Ce2  -.0475 .0809 .6369 .03 .011
Nd2  -.0475 .0809 .6369 .02 .011
La2  -.0475 .0809 .6369 .01 .011
Ce3   .0371 .1225 .3585 .03 .011
Nd3   .0371 .1225 .3585 .01 .011
La3   .0371 .1225 .3585 .01 .011
Ce4   .0474 .0230 .3628 .17 .011
Nd4   .0474 .0230 .3628 .08 .011
La4   .0474 .0230 .3628 .04 .011
Dy4   .0474 .0230 .3628 .03 .011
Pr4   .0474 .0230 .3628 .02 .011
Gd4   .0474 .0230 .3628 .02 .011
Sm4   .0474 .0230 .3628 .02 .011
Er4   .0474 .0230 .3628 .01 .011
O1    .4567 .2525 .4341 .20 .026   .030   .032   .016   .005   .009   .002
OH1   .4567 .2525 .4341 .80 .026   .030   .032   .016   .005   .009   .002
O2    .3226 .3155 .2430     .027   .024   .034   .020      0   .006   .002
O3    .0719 .7002 .7329 .35 .030   .029   .036   .020   .010   .005  -.001
OH3   .0719 .7002 .7329 .65 .030   .029   .036   .020   .010   .005  -.001
O4    .1329 .6660 .5416 .80 .026   .029   .032   .021  -.001   .013   .002
OH4   .1329 .6660 .5416 .20 .026   .029   .032   .021  -.001   .013   .002
O5    .4619 .1964 .1308     .031   .032   .043   .019   .007   .011   .003
O6    .2537 .7545 .1398     .027   .029   .036   .019   .002   .011   .002
O7    .1673 .2288 .4473 .35 .026   .022   .037   .017  -.004   .006      0
OH7   .1673 .2288 .4473 .65 .026   .022   .037   .017  -.004   .006      0
O8    .1330 .6713 .3096 .65 .030   .036   .035   .014   .002   .004   .002
OH8   .1330 .6713 .3096 .35 .030   .036   .035   .014   .002   .004   .002
O9    .3125 .3286 .8392     .029   .025   .037   .028  -.004   .013  -.005
O10   .0864 .7294 .0431     .027   .022   .038   .020   .002   .007   .003
O11   .0538 .2578 .1584 .65 .028   .028   .038   .018  -.010   .008  -.001
OH11  .0538 .2578 .1584 .35 .028   .028   .038   .018  -.010   .008  -.001
O12     .25 .3315     0     .029   .037   .038   .010      0   .008      0
O13     .25 .6494    .5     .027   .025   .032   .024      0   .010      0
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Blatterite
Download hom/blatterite.pdf
Cooper M A, Hawthorne F C
Download cm/vol36/CM36_1171.pdf
The Canadian Mineralogist 36 (1998) 1171-1193
The crystal structure of blatterite, Sb3(Mn,Fe)9(Mn,Mg)35(BO3)16O32,
and structural hierarchy in Mn-bearing zigzag borates
_database_code_amcsd 0005563
37.654 12.615 6.2472 90 90 90 Pnnm
atom      x      y     z occ  Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Sb1       0      0     0     .0060  .0063  .0055  .0062  .0012      0      0
Sb2  .37486 .28738    .5     .0066  .0066  .0056  .0075 -.0004      0      0
Mn1       0     .5     0 .90 .0061  .0054  .0062  .0066  .0005      0      0
Al1       0     .5     0 .10 .0061  .0054  .0062  .0066  .0005      0      0
Mn2  .25239  .0645     0     .0069  .0055  .0086  .0067 -.0003      0      0
Mn3  .06329  .3952     0 .91 .0069  .0076  .0050  .0081  .0012      0      0
Al3  .06329  .3952     0 .09 .0069  .0076  .0050  .0081  .0012      0      0
Mn4  .18948  .1832     0     .0074  .0089  .0064  .0070  .0016      0      0
Mn5  .12551  .2853     0     .0068  .0043  .0086  .0077  .0022      0      0
MnM1 .25299  .0646    .5     .0103  .0114  .0106  .0089 -.0038      0      0
MnM2     .5     .5     0 .52 .0087  .0088  .0095  .0077 -.0010      0      0
MgM2     .5     .5     0 .48 .0087  .0088  .0095  .0077 -.0010      0      0
MnM3 .37460  .2875     0 .62 .0079  .0070  .0092  .0074 -.0024      0      0
MgM3 .37460  .2875     0 .38 .0079  .0070  .0092  .0074 -.0024      0      0
MnM4 .18903  .4059 .2513 .69 .0084  .0101  .0062  .0089 -.0010 -.0004  .0007
MgM4 .18903  .4059 .2513 .31 .0084  .0101  .0062  .0089 -.0010 -.0004  .0007
MnM5 .06157  .1724 .2499 .52 .0080  .0079  .0064  .0098 -.0009 -.0006 -.0003
MgM5 .06157  .1724 .2499 .48 .0080  .0079  .0064  .0098 -.0009 -.0006 -.0003
MnM6 .31388  .4598 .2535 .50 .0089  .0100  .0075  .0091  .0008 -.0005 -.0008
MgM6 .31388  .4598 .2535 .50 .0089  .0100  .0075  .0091  .0008 -.0005 -.0008
MnM7 .43639  .1159 .2478 .58 .0084  .0084  .0074  .0096  .0016  .0005  .0008
MgM7 .43639  .1159 .2478 .42 .0084  .0084  .0074  .0096  .0016  .0005  .0008
MnM8 .31042  .1827 .2438 .41 .0076  .0066  .0077  .0085 -.0008  .0003  .0001
MgM8 .31042  .1827 .2438 .59 .0076  .0066  .0077  .0085 -.0008  .0003  .0001
MnM9 .43673  .3959 .2413 .21 .0076  .0080  .0064  .0084 -.0012 -.0007 -.0003
MnM9 .43673  .3959 .2413 .79 .0076  .0080  .0064  .0084 -.0012 -.0007 -.0003
MnX1  .1874  .1799    .5     .0098  .0138  .0061  .0094 -.0021      0      0
MnX2   .178   .187    .5     .0098  .0138  .0061  .0094 -.0021      0      0
MnX3  .1207  .3019    .5     .0190  .0225  .0275  .0070 -.0197      0      0
MnX4  .0274  .4086    .5     .0268  .0533  .0203  .0069 -.0186      0      0
MnX5  .0526  .3994    .5     .0294  .0708  .0087  .0086  .0015      0      0
MnX6  .1036   .366    .5     .0353  .0540  .0498  .0021 -.0489      0      0
MnX7  .0092   .469    .5     .0372  .0273  .0768  .0074 -.0455      0      0
B1    .4914  .2568     0     .0069
B2    .4928  .2566    .5     .0069
B3    .3677  .0440    .5     .0069
B4    .3682  .0426     0     .0069
B5    .2587  .3295     0     .0069
B6    .2559  .3202    .5     .0069
B7    .1181  .0313     0     .0069
B8    .1172  .0397    .5     .0069
O1    .2764  .2345     0     .0136
O2    .2748  .2274    .5     .0086
O3    .3508 -.0529     0     .0130
O4    .3484 -.0481    .5     .0086
O5    .0989  .1337    .5     .0098
O6    .0987  .1233     0     .0109
O7    .2195  .3212    .5     .0071
O8    .2224  .3342     0     .0095
O9    .0986 -.0538    .5     .0081
O10   .1003 -.0635     0     .0084
O11   .5278  .2587     0     .0101
O12   .5292  .2555    .5     .0096
O13   .1544  .0312     0     .0101
O14   .1535  .0377    .5     .0095
O15   .4046  .0445     0     .0119
O16   .4041  .0446    .5     .0106
O17   .3415  .3213  .269     .0053
O18   .4089  .2570  .269     .0058
O19   .2747  .4132    .5     .0101
O20   .2784  .4209     0     .0081
O21   .1606  .2549  .218     .0088
O22   .3498  .1363     0     .0092
O23   .3503  .1393    .5     .0100
O24   .0900  .3203  .212     .0089
O25   .2843  .0422  .230     .0070
O26   .0352  .4679  .209     .0087
O27   .4724  .3493     0     .0086
O28   .4755  .3522    .5     .0077
O29   .0336  .0329  .231     .0077
O30   .2147  .1066  .219     .0088
O31   .4735  .1645    .5     .0094
O32   .4742  .1611     0     .0139
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Tienshanite
Download hom/tienshanite.pdf
Cooper M A, Hawthorne F C
Download cm/vol36/CM36_1305.pdf
The Canadian Mineralogist 36 (1998) 1305-1310
Refinement of the crystal structure of tienshanite: short-range-order
constraints on chemical composition
_database_code_amcsd 0005580
16.785 16.785 10.454 90 90 120 P6/m
atom      x      y      z  Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Ba   .18579 .50676      0 .0136  .0157  .0131  .0113  .0068      0      0
Ti1  .34879 .41959      0 .0041
Ti2   .3746  .4342      0 .0041
Mn   .13608 .22088      0        .0100  .0116  .0087  .0062      0      0
Ca      1/3    2/3     .5        .0056  .0056  .0049  .0028      0      0
K         0      0     .5        .0237  .0237  .0222  .0118      0      0
Na1   .5180     .5     .5 .0164
Na2   .1875  .3419     .5        .0176  .0234  .0194  .0052      0      0
Si1  .32540 .50460 .27216        .0065  .0066  .0059  .0036 -.0004 -.0009
Si2  .36326 .34795 .28635        .0073  .0068  .0076  .0042 -.0008  .0002
Si3  .19159 .16323 .28020        .0081  .0072  .0083  .0044 -.0002 -.0000
B     .1763  .5125  .3728        .0063  .0065  .0048  .0025  .0003 -.0001
O1       .5     .5      0        .0071  .0113  .0248  .0018      0      0
O2    .3718  .3513  .1332        .0168  .0116  .0064  .0095 -.0007  .0001
O3    .0445  .2890  .3381        .0144  .0102  .0132  .0075 -.0021 -.0012
O4    .3611  .5147  .1267        .0145  .0101  .0073  .0068  .0015 -.0006
O5    .3248  .4150  .3381        .0159  .0131  .0091  .0114  .0020  .0020
O6    .0770  .4598  .3582        .0073  .0090  .0112  .0037 -.0004 -.0026
O7    .2275  .3586      0        .0106  .0161  .0223  .0067      0      0
O8    .1877  .1605  .1287        .0156  .0145  .0087  .0096 -.0001 -.0005
O9    .2079  .6126  .3576        .0111  .0051  .0106  .0032 -.0029  .0004
O10   .2201  .4850  .2731        .0065  .0125  .0079  .0053 -.0006 -.0027
O11   .5011  .2931     .5        .0099  .0081  .0047  .0048      0      0
O12   .1785  .0681  .3431        .0198  .0099  .0118  .0083 -.0007 -.0005
F       1/3    2/3      0        .0135  .0135  .0390  .0067      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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Jamesite
Download hom/jamesite.pdf
Cooper M A, Hawthorne F C
Download cm/vol37/CM37_53.pdf
The Canadian Mineralogist 37 (1999) 53-60
Local Pb-_ disorder in the crystal structure of jamesite,
Pb2ZnFe2(Fe2.8Zn1.2)(AsO4)4(OH)8[(OH)1.2O.8], and revision of the chemical formula
_database_code_amcsd 0005590
5.583 9.542 10.219 109.81 90.57 97.71 P-1
atom     x     y     z occ  Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Pb1a .0601 .7276 .4179     .0246  .0295  .0282  .0180  .0123 -.0020  .0073
Pb1b  .147  .754 .3972     .0508  .0681  .0639  .0314  .0405  .0246  .0184
As1  .2083 .6789 .7648     .0064  .0081  .0061  .0059  .0016 -.0012  .0031
As2  .3103 .0633 .7214     .0078  .0096  .0075  .0071  .0015 -.0012  .0035
Zn1      0    .5     0     .0122  .0097  .0133  .0132  .0008 -.0025  .0047
Fe2     .5     0     0     .0065  .0075  .0070  .0051  .0015 -.0005  .0024
Fe3     .5    .5    .5     .0087  .0130  .0093  .0045  .0051 -.0020  .0021
Fe4  .2360 .1255 .2787 .70 .0112  .0132  .0123  .0108  .0053  .0026  .0061
Zn4  .2360 .1255 .2787 .30 .0112  .0132  .0123  .0108  .0053  .0026  .0061
Fe5  .4902 .4242 .8375 .70 .0087  .0091  .0091  .0081  .0010 -.0017  .0032
Zn5  .4902 .4242 .8375 .30 .0087  .0091  .0091  .0081  .0010 -.0017  .0032
O1    .464  .805  .831     .0124
O2    .190  .534  .827     .0133
O3   -.043  .758  .808     .0102
O4    .221  .608  .591     .0113
O5    .312  .235  .702     .0145
O6    .050 -.043  .637     .0162
O7    .545 -.017  .644     .0173
O8    .301  .091  .892     .0109
OH1   .216  .674  .143     .0114
OH2   .370  .511  .316     .0110
OH3   .311  .399  .006     .0112
OH4   .211 -.051  .095     .0108
OH5   .299  .301  .454     .0151
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Betpakdalite-CaCa
 
Cooper M A, Hawthorne F C
Download cm/vol37/CM37_61.pdf
The Canadian Mineralogist 37 (1999) 61-66
The crystal structure of betpakdalite, and a new chemical formula:
{Mg(H2O)6}Ca2(H2O)13[Mo8As2Fe3O36(OH)](H2O)4
_database_code_amcsd 0005591
19.531 11.061 15.257 90 131.57 90 C2/m
atom        x       y      z occ  Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Mo1    .21480 -.16070 .19391     .0081  .0099  .0075  .0086  .0008  .0069  .0007
Mo2    .37106       0 .19692     .0079   0076  .0082  .0081      0  .0053      0
Mo3    .37566       0 .42461     .0120  .0096  .0178  .0083      0  .0058      0
As    -.13451       0 .05884     .0083  .0083  .0085  .0084      0  .0057      0
Fe1       .75     .75      0     .0111  .0127  .0094  .0127 -.0004  .0090  .0009
Fe2         0       0      0     .0119  .0109  .0142  .0130      0  .0091      0
Mg         .5       0      0     .0224  .0172  .0270  .0244      0  .0143      0
Ca      .1559  -.1768  .4880  .5 .0330  .0336  .0261  .0302 -.0005  .0172  .0115
O1      .2126       0  .0926     .0094  .0102  .0088  .0076      0  .0051      0
O2      .2375       0  .2852     .0115  .0111  .0131  .0116      0  .0081      0
O3      .3423  -.1249  .1022     .0153  .0162  .0133  .0188 -.0016  .0125 -.0035
O4      .3505  -.1137  .2869     .0135  .0133  .0162  .0132  .0005  .0098  .0001
O5      .2184  -.2546  .1012     .0153  .0211  .0131  .0196 -.0015  .0168 -.0022
O6      .0947  -.1279  .1007     .0154  .0140  .0158  .0167  .0007  .0103  .0007
O7      .1513  -.1243 -.1056     .0173  .0223  .0142  .0109  .0061  .0092 -.0019
O8      .0285       0 -.1066     .0171  .0077  .0335  .0110      0  .0066      0
O9      .3708  -.1229  .4889     .0233  .0233  .0252  .0155 -.0026  .0104  .0023
O10     .4873       0  .2926  .5 .0176  .0124  .0249  .0134      0  .0076      0
OH10    .4873       0  .2926  .5 .0176  .0124  .0249  .0134      0  .0076      0
O11     .2346  -.2608  .2940     .0197  .0255  .0192  .0170  .0029  .0151  .0050
O12        .5    .014     .5  .5 .0188  .0080  .0314  .0151      0  .0069      0
Wat1    .4657  -.1347  .0586     .0483  .0370  .0641  .0462 -.0199  .0286  .0002
Wat2    .6294       0  .1650     .0397  .0230  .0528  .0335      0  .0146      0
Wat3   -.2077       0  .2216     .0405  .0535  .0400  .0459      0  .0405      0
Wat4    .1277  -.0504  .3390  .5 .0368  .0318  .0602  .0240  .0059  .0208  .0125
Wat5   -.1056   -.030  .4644  .5 .0698  .0716  .0676  .0577 -.0145  .0376  .0054
Wat6   -.2951  -.0419  .4039  .5 .0319  .0370  .0279  .0386  .0032  .0284 -.0007
Wat7   -.2335  -.2001  .5028  .5 .0385  .0656  .0251  .0475  .0084  .0471  .0010
Wat8    .4798  -.3068  .3544     .1214  .0738  .0658  .1078  .0163  .0110 -.0224
Wat9    .0569  -.2307  .2597  .5 .0537  .0446  .0429  .0558 -.0013  .0258  .0011
Wat10    .417   -.200   .702 .25 .0494
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Wooldridgeite
Download hom/wooldridgeite.pdf
Cooper M A, Hawthorne F C
Download cm/vol37/CM37_73.pdf
The Canadian Mineralogist 37 (1999) 73-81
The crystal structure of wooldridgeite, Na2CaCu2(P2O7)2(H2O)10,
a novel copper pyrophosphate mineral
_database_code_amcsd 0005593
11.938 32.854 11.017 90 90 90 Fdd2
atom     x      y     z Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Ca       0      0     0 .015   .015   .017   .014   .003      0      0
Na   .2143  .0974 .0959 .049   .064   .062   .022  -.034   .017  -.007
Cu   .1201 .13964 .6000 .019   .020   .021   .017   .010   .007   .009
P1   .0457  .1811 .3560 .018   .020   .021   .015  -.004   .004   .000
P2   .1413  .0705 .8009 .017   .018   .018   .017   .000   .003   .003
O1   .1986  .0470  .685 .018   .017   .023   .013   .000  -.003  -.002
O2   .0870  .2128  .268 .021   .019   .026   .018  -.006  -.001   .006
O3   .1374  .1687  .445 .027   .024   .039   .019   .014   .005   .006
O4   .2401  .1045  .544 .031   .034   .035   .025   .023   .017   .016
O5   .0916  .1096  .751 .027   .036   .022   .022   .008   .017   .011
O6   .2355  .0781  .893 .028   .027   .035   .022  -.009  -.002  -.008
O7   .0555  .0412  .847 .022   .025   .025   .017  -.012   .003  -.001
Wat1 .0840  .0437  .158 .024   .019   .027   .025  -.002   .003  -.004
Wat2  .042  .1388  .046 .050   .061   .054   .036  -.008   .011  -.004
Wat3  .129  .2119  .924 .044   .042   .045   .045   .003  -.006  -.014
Wat4  .230  .1869  .710 .072   .059   .108   .049  -.046   .020  -.029
Wat5 .1562  .0125  .376 .035   .028   .038   .038  -.002  -.010  -.004
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Bideauxite
Download hom/bideauxite.pdf
Cooper M A, Hawthorne F C, Merlino S, Pasero M, Perchiazzi N
Download cm/vol37/CM37_915.pdf
The Canadian Mineralogist 37 (1999) 915-921
Stereoactive lone-pair behavior of Pb in the crystal structure of
bideauxite: Pb2AgCl3F(OH)
Sample: CH
_database_code_amcsd 0005624
14.1273 14.1273 14.1273 90 90 90 *Fd-3m
.125 .125 .125
atom      x      y      z occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Pb   .22185 .22185 .22185      .0206  .0206  .0206 -.0038 -.0038 -.0038
Ag      1/2    1/2    1/2      .0340  .0340  .0340  .0101  .0101  .0101
Cl    .8380    1/8    1/8      .0360  .0219  .0219      0      0 -.0014
OH    .0548  .0548  .0548  .5  .0158  .0158  .0158 -.0012 -.0012 -.0012
F     .0548  .0548  .0548  .5  .0158  .0158  .0158 -.0012 -.0012 -.0012
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Bideauxite
Download hom/bideauxite.pdf
Cooper M A, Hawthorne F C, Merlino S, Pasero M, Perchiazzi N
Download cm/vol37/CM37_915.pdf
The Canadian Mineralogist 37 (1999) 915-921
Stereoactive lone-pair behavior of Pb in the crystal structure of
bideauxite: Pb2AgCl3F(OH)
Sample MPP
_database_code_amcsd 0005625
14.1376 14.1376 14.1376 90 90 90 *Fd-3m
.125 .125 .125
atom      x      y      z occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Pb   .22192 .22192 .22192      .0303  .0303  .0303 -.0040 -.0040 -.0040
Ag      1/2    1/2    1/2      .0446  .0446  .0446  .0110  .0110  .0110
Cl    .8375    1/8    1/8      .0444  .0317  .0317      0      0 -.0002
OH    .0539  .0539  .0539  .5  .0243  .0243  .0243 -.0005 -.0005 -.0005
F     .0539  .0539  .0539  .5  .0243  .0243  .0243 -.0005 -.0005 -.0005
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Kettnerite
Download hom/kettnerite.pdf
Grice J D, Cooper M A, Hawthorne F C
Download cm/vol37/CM37_923.pdf
The Canadian Mineralogist 37 (1999) 923-927
Crystal-structure determination of twinned kettnerite
_database_code_amcsd 0005626
3.7976 3.7976 13.569 90 90 90 *Pmmn
.25 .25 0
atom    x   y      z U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Ca    .25 .25  .4000  .0074  .0074  .0096      0      0      0
Bi    .25 .25 .09435  .0118  .0118  .0094      0      0      0
C     .75 .75  .2558  .0135  .0135  .0034      0      0      0
O1    .75 .25      0  .0071  .0071  .0091      0      0      0
O2    .75 .75  .1576  .0312  .0312  .0078      0      0      0
O3   .546 .25 -.2991  .0148  .0117  .0198      0  .0047      0
F     .75 .25     .5  .0125  .0125  .0114      0      0      0
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Rutherfordine
Download hom/rutherfordine.pdf
Finch R J, Cooper M A, Hawthorne F C, Ewing R C
Download cm/vol37/CM37_929.pdf
The Canadian Mineralogist 37 (1999) 929-938
Refinement of the crystal structure of rutherfordine
_database_code_amcsd 0005627
4.840 9.273 4.298 90 90 90 Imm2
atom     x      y      z U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
U        0      0      0  .0055  .0312  .0076      0      0      0
C      1/2      0  .3864  .0120  .0285  .0097      0      0      0
O1       0 -.1880 -.0049  .0309  .0279  .0263      0      0  .0027
O2   .2638      0  .5066  .0083  .0448  .0166      0  .0039      0
O3     1/2      0  .0795  .0104  .0979  .0090      0      0      0
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Sidpietersite
Download hom/sidpietersite.pdf
Cooper M A, Hawthorne F C
Download cm/vol37/CM37_1275.pdf
The Canadian Mineralogist 37 (1999) 1275-1282
The structure topology of sidpietersite, Pb4(SO3S)O2(OH)2,
a novel thiosulfate structure
_database_code_amcsd 0005630
7.455 6.496 11.207 114.33 89.65 88.69 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)
Pb1  .1221  .7483 .0063 .0191  .0159  .0152  .0255  .0007 -.0002  .0079
Pb2  .6198  .5932 .3116 .0235  .0168  .0311  .0219  .0003  .0022  .0104
Pb3  .1030  .6262 .3048 .0233  .0180  .0309  .0200 -.0030 -.0011  .0094
Pb4  .6275  .7487 .0275 .0182  .0146  .0155  .0239 -.0003  .0016  .0077
S1   .3704  .1253 .3160 .0193  .0236  .0135  .0181 -.0019 -.0026  .0038
S2   .1509  .2040 .4275 .0350  .0289  .0422  .0314  .0033  .0056  .0130
O1    .530   .185  .390 .0469  .0262  .0580  .0607  .0013  .0142  .0292
O2    .352   .246  .229 .0400  .0542  .0259  .0438 -.0079  .0055  .0180
O3    .372  -.127  .231 .0285  .0376  .0103  .0227 -.0069 -.0079 -.0085
O4    .128   .475  .085 .0191  .0245  .0223  .0057  .0086  .0052  .0015
O5    .615   .450  .084 .0238  .0250  .0130  .0326  .0074  .0031  .0088
OH1   .874   .357  .245 .0228  .0198  .0397  .0132  .0021  .0041  .0154
OH2   .841   .796  .256 .0251  .0340  .0339  .0108 -.0095 -.0104  .0122
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Calciotantite
Download hom/calciotantite.pdf
Cooper M A, Hawthorne F C, Cerny P
Download cm/vol37/CM37_1289.pdf
The Canadian Mineralogist 37 (1999) 1289-1294
Ta-Nb order in the crystal structure of niobium-rich calciotantite
_database_code_amcsd 0005632
6.2261 6.2261 12.280 90 90 120 P6_322
atom      x      y     z  occ  Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Ta1  .35938 .35938   1/2 .698 .0076 .0090  .0090  .0070  .0063  -.0001  .0001
Nb1  .35938 .35938   1/2 .302 .0076 .0090  .0090  .0070  .0063  -.0001  .0001
Ta2     1/3    2/3   1/4 .727 .0082 .0091  .0091  .0062  .0046       0      0
Nb2     1/3    2/3   1/4 .273 .0082 .0091  .0091  .0062  .0046       0      0
Ca      2/3    1/3   1/4      .0065 .0069  .0069  .0058  .0035       0      0
O1    .3757  .4304 .3440      .0097 .0099  .0121  .0075  .0057   .0010  .0025
O2    .7532  .7532   1/2      .0131 .0154  .0154  .0142  .0120   .0006 -.0006
O3      1/3    2/3 .5339      .0092 .0075  .0075  .0127  .0037       0      0
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Arakiite
 
Cooper M A, Hawthorne F C
Download cm/vol37/CM37_1471.pdf
The Canadian Mineralogist 37 (1999) 1471-1482
The effect of differences in coordination on ordering of
polyvalent cations in close-packed structures: The crystal
structure of arakiite and comparison with hematolite
_database_code_amcsd 0005637
14.236 8.206 24.225 90 93.52 90 Cc
atom     x     y     z occ  Uiso
Zn1      0 .2434     0 .71 .0085
Mn1      0 .2434     0 .29 .0085
Mn1  .9137 .3711 .1297     .0118
Mn2  .6836 .3897 .1281     .0130
Mn3  .7871 .0312 .1292     .0119
Fe4  .1305 .2662 .1285     .0088
Mn5  .9895 .0026 .2297     .0091
Mn6  .3438 .1696 .2306     .0099
Mn7  .5830 .1177 .2298     .0103
Mn8  .4816 .2613 .3404 .80 .0102
Mg8  .4816 .2613 .3404 .20 .0102
Mn9  .8486 .4737 .4292 .10 .0125
Mg9  .8486 .4737 .4292 .90 .0125
Mn10 .9217 .1147 .4294 .13 .0133
Mg10 .9217 .1147 .4294 .87 .0133
Mn11 .0607 .4054 .4311 .31 .0079
Mg11 .0607 .4054 .4311 .69 .0079
Mn12 .2802 .3292 .4316 .28 .0088
Mg12 .2802 .3292 .4316 .72 .0088
Mn13 .1305 .0383 .4278 .15 .0073
Mg13 .1305 .0383 .4278 .85 .0073
Fe14 .7047 .1859 .4307 .26 .0095
Al14 .7047 .1859 .4307 .74 .0095
As1  .1464 .2624 .3084     .0077
As2  .8051 .2639 .2282     .0094
As3  .4595 .2639 .1091     .0075
O1    .887  .156 .1893     .0125
O2    .705  .190 .1884     .0116
O3    .812  .444 .1889     .0156
O4    .035  .216 .2866     .0171
O5    .173  .453 .2865     .0162
O6    .225  .126 .2854     .0147
O7    .154  .259 .3803     .0095
O8    .408  .092 .0848     .0152
O9    .569  .277 .0863     .0145
O10   .466  .261 .1791     .0124
O11   .395  .426 .0853     .0150
OH1   .009  .219 .0823     .0066
OH2   .626  .318 .4772     .0107
OH3   .397  .415 .4792     .0123
OH4   .466  .029 .4803     .0163
OH5   .107  .065 .1778     .0115
OH6   .048  .396 .1783     .0154
OH7   .245  .322 .1788     .0110
OH8   .158  .457 .0829     .0115
OH9   .204  .112 .0821     .0127
OH10  .723  .385 .3881     .0145
OH11  .790  .054 .3890     .0144
OH12  .594  .116 .3836     .0133
OH13  .821  .255 .4722     .0143
OH14  .186  .486 .4726     .0122
OH15  .362  .181 .3827     .0128
OH16  .938  .330 .3882     .0079
OH17  .256  .111 .4714     .0173
OH18  .044  .184 .4714     .0093
OH19  .508  .490 .3798     .0136
OH20  .462  .070 .2781     .0129
OH21  .386  .382 .2778     .0118
OH22  .583  .337 .2773     .0150
OH23  .793  .262 .0860     .0095
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Boleite
Download hom/boleite.pdf
Cooper M A, Hawthorne F C
Download cm/vol38/CM38_801.pdf
The Canadian Mineralogist 38 (2000) 801-808
Boleite: Resolution of the formula, KPb26Ag9Cu24Cl62(OH)48
_database_code_amcsd 0005684
15.288 15.288 15.288 90 90 90 Pm-3m
atom       x      y      z  Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
K        1/2    1/2    1/2 .0478  .0478  .0478  .0478      0      0      0
Pb(1) .22633    1/2    1/2 .0212  .0197  .0219  .0219      0      0      0
Pb(2) .30301 .30301 .30301 .0173  .0173  .0173  .0173 -.0023 -.0023 -.0023
Pb(3) .27356    1/2      0 .0234  .0182  .0345  .0174      0      0      0
Ag(1)      0  .1573      0 .0326  .0308  .0362  .0308      0      0      0
Ag(2)      0    1/2      0 .0393  .0457  .0265  .0457      0      0      0
Cu    .25567 .25567 .09458 .0127  .0142  .0142  .0097  .0030  .0010  .0010
Cl(1)  .1222  .1222  .1222 .0297  .0297  .0297  .0297 -.0058 -.0058 -.0058
Cl(2)  .3848  .3848  .1210 .0215  .0209  .0209  .0227 -.0034 -.0033 -.0033
Cl(3)      0  .3296      0 .0234  .0243  .0218  .0243      0      0      0
Cl(4)  .1316    1/2  .1316 .0198  .0225  .0143  .0225      0  .0062      0
Cl(5)  .3306    1/2  .3306 .0326  .0390  .0199  .0390      0  .0195      0
O(1)       0  .3302  .2104 .0141  .0149  .0146  .0127      0      0  .0036
O(2)   .1880  .1880  .3119 .0176  .0174  .0174  .0181  .0032  .0046  .0046
H(1)       0   .339   .147 .0272
H(2)    .162   .162   .364 .0511
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Andyrobertsite
 
Cooper M A, Hawthorne F C
Download cm/vol38/CM38_817.pdf
The Canadian Mineralogist 38 (2000) 817-830
Highly undersaturated anions in the crystal structure of andyrobertsite -
calcio-andyrobertsite, a doubly acid arsenate of the form
K(Cd,Ca)[Cu5(AsO4)4{As(OH)2O2}](H2O)2
_database_code_amcsd 0005686
9.8102 10.0424 9.9788 90 101.686 90 P2_1/m
atom      x      y      z  occ  Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
As1  .18027 .04168 .07665      .0068  .0080  .0063  .0064 -.0010  .0020 -.0010
As2  .18285 .04072 .48913      .0077  .0100  .0068  .0068 -.0009  .0032  .0005
As3  .63179    1/4 .19752      .0166  .0069  .0244  .0192      0  .0039      0
Cu1  .92130 .02668 .23738      .0097  .0114  .0118  .0065 -.0029  .0032 -.0007
Cu2  .92830    1/4 .47111      .0102  .0127  .0054  .0144      0  .0071      0
Cu3  .92803    1/4 .01065      .0099  .0113  .0060  .0111      0 -.0007      0
Cu4  .33062    1/4 .31118      .0087  .0124  .0067  .0075      0  .0033      0
Ca   .71729    1/4 .69496 .428 .0114  .0102  .0111  .0134      0  .0039      0
Cd   .71729    1/4 .69496 .426 .0114  .0102  .0111  .0134      0  .0039      0
Mn   .71729    1/4 .69496 .146 .0114  .0102  .0111  .0134      0  .0039      0
K     .3562    1/4  .8281      .0230  .0225  .0252  .0237      0  .0106      0
O1    .1756  .0779  .9134      .0152  .0217  .0156  .0093 -.0101  .0055 -.0020
O2    .8212  .1228  .8847      .0128  .0174  .0058  .0135  .0001 -.0013  .0020
O3    .3242  .1082  .1724      .0126  .0096  .0138  .0136 -.0010  .0005 -.0069
O4    .0358  .1107  .1204      .0103  .0098  .0113  .0109  .0027  .0044  .0022
O5    .8297  .1207  .5618      .0118  .0153  .0062  .0157 -.0013  .0078 -.0017
O6    .0342  .1120  .4008      .0104  .0114  .0107  .0092  .0019  .0023 -.0011
O7    .3232  .1101  .4471      .0134  .0126  .0141  .0140 -.0019  .0035  .0043
O8    .1934  .0630  .6562      .0165  .0205  .0230  .0068 -.0100  .0047 -.0006
O9    .8050    1/4  .2178      .0206  .0073  .0240  .0300      0  .0025      0
O10   .5653    1/4  .3363      .0234  .0129  .0382  .0191      0  .0035      0
Oh    .5733  .1154  .0936      .0423  .0252  .0627  .0438 -.0252  .0182 -.0277
OW    .5326  .1078  .6744      .0202  .0161  .0158  .0275  .0015  .0018 -.0003
H1     .465   .111   .587      .0200
H2     .594   .034   .662      .0200
H3     .479   .097   .106      .0200
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Adamsite-(Y)
Download hom/adamsitey.pdf
Grice J D, Gault R A, Roberts A C, Cooper M A
Download cm/vol38/CM38_1457.pdf
The Canadian Mineralogist 38 (2000) 1457-1466
Adamsite-(Y), a new sodium-yttrium carbonate mineral species from
Note: O8 y-coordinate altered
Locality: Mont Saint-Hilaire, Quebec, Canada
_database_code_amcsd 0005703
6.2592 13.0838 13.2271 91.130 103.554 90.188 P-1
atom       x      y       z occ  Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Y1     .3114 .62581  .00962 .72 .0156  .0114  .0151  .0207  .0005  .0044  .0000
Dy1    .3114 .62581  .00962 .06 .0156  .0114  .0151  .0207  .0005  .0044  .0000
Er1    .3114 .62581  .00962 .05 .0156  .0114  .0151  .0207  .0005  .0044  .0000
Gd1    .3114 .62581  .00962 .04 .0156  .0114  .0151  .0207  .0005  .0044  .0000
Nd1    .3114 .62581  .00962 .03 .0156  .0114  .0151  .0207  .0005  .0044  .0000
Yb1    .3114 .62581  .00962 .02 .0156  .0114  .0151  .0207  .0005  .0044  .0000
Sm1    .3114 .62581  .00962 .02 .0156  .0114  .0151  .0207  .0005  .0044  .0000
Ho1    .3114 .62581  .00962 .02 .0156  .0114  .0151  .0207  .0005  .0044  .0000
Ce1    .3114 .62581  .00962 .01 .0156  .0114  .0151  .0207  .0005  .0044  .0000
Tb1    .3114 .62581  .00962 .01 .0156  .0114  .0151  .0207  .0005  .0044  .0000
Tm1    .3114 .62581  .00962 .01 .0156  .0114  .0151  .0207  .0005  .0044  .0000
Y2     .8016 .87428 -.01011 .72 .0161  .0127  .0153  .0213 -.0009  .0060  .0000
Dy2    .8016 .87428 -.01011 .06 .0161  .0127  .0153  .0213 -.0009  .0060  .0000
Er2    .8016 .87428 -.01011 .05 .0161  .0127  .0153  .0213 -.0009  .0060  .0000
Gd2    .8016 .87428 -.01011 .04 .0161  .0127  .0153  .0213 -.0009  .0060  .0000
Nd2    .8016 .87428 -.01011 .03 .0161  .0127  .0153  .0213 -.0009  .0060  .0000
Yb2    .8016 .87428 -.01011 .02 .0161  .0127  .0153  .0213 -.0009  .0060  .0000
Sm2    .8016 .87428 -.01011 .02 .0161  .0127  .0153  .0213 -.0009  .0060  .0000
Ho2    .8016 .87428 -.01011 .02 .0161  .0127  .0153  .0213 -.0009  .0060  .0000
Ce2    .8016 .87428 -.01011 .01 .0161  .0127  .0153  .0213 -.0009  .0060  .0000
Tb2    .8016 .87428 -.01011 .01 .0161  .0127  .0153  .0213 -.0009  .0060  .0000
Tm2    .8016 .87428 -.01011 .01 .0161  .0127  .0153  .0213 -.0009  .0060  .0000
Na1    .4232  .6251   .3243     .0360  .0312  .0395  .0376  .0036  .0086  .0011
Na2    .6022  .8753  -.3231     .0333  .0327  .0360  .0314  .0016  .0084 -.0010
C1      .240  .8730  -.0492     .0173  .0170  .0179  .0157 -.0018  .0012 -.0007
C2      .872  .8738   .2092     .0231  .0269  .0165  .0298 -.0016  .0146 -.0004
C3     -.211  .6269   .0466     .0195  .0282  .0168  .0154  .0022  .0087 -.0022
C4      .169  .6262  -.2115     .0249  .0292  .0138  .0303  .0003  .0042 -.0016
O1     .1513  .7890  -.0331     .0229  .0265  .0182  .0254 -.0017  .0092  .0004
O2     .1217  .9532  -.0496     .0234  .0228  .0159  .0328  .0042  .0092 -.0009
O3     .4350  .8794  -.0622     .2741  .0162  .0326  .0329  .0017  .0045  .0038
O4     .0296  .8604   .1608     .0206  .0149  .0257  .0225 -.0000  .0071 -.0026
O5     .6771  .8886   .1516     .0256  .0152  .0279  .0336  .0003  .0053 -.0005
O6     .9090  .8711   .3079     .0330  .0360  .0447  .0215 -.0014  .0135 -.0007
O7     .3325  .4531  -.0506     .0222  .0136  .0186  .0311 -.0032 -.0015  .0008
O8     .6827  .7113   .0332     .0220  .0207  .0191  .0255 -.0006  .0044  .0006
O9    -.0049  .6204   .0612     .0270  .0131  .0324  .0366 -.0026  .0080 -.0035
O10    .0300  .6114  -.1524     .0254  .0171  .0256  .0344 -.0013  .0075  .0033
O11    .3732  .6395  -.1602     .0220  .0145  .0274  .0214 -.0003 -.0015 -.0014
O12     .111  .6278  -.3104     .0330  .0265  .0430  .0254  .0003 -.0024 -.0001
Wat13  .6736  .9851  -.1662     .0261  .0220  .0259  .0273 -.0016 -.0009  .0032
Wat14  .7168  .7657  -.1714     .0224  .0195  .0216  .0255  .0008  .0039 -.0024
Wat15  .3380  .5153   .1656     .0281  .0301  .0221  .0363  .0040  .0161  .0054
Wat16  .3866  .7340   .1714     .0245  .0246  .0238  .0241 -.0024  .0035 -.0004
Wat17   .778  .5549   .4006     .0374  .0246  .0403  .0451  .0014  .0035  .0007
Wat18   .605  .7928   .4110     .0404  .0414  .0431  .0399 -.0032  .0158  .0016
Wat19   .412  .7126  -.4058     .0390  .0387  .0399  .0404 -.0035  .0131 -.0022
Wat20   .898  .8102  -.3901     .0406  .0328  .0412  .0521  .0014  .0184  .0059
Wat21   .238  .9481  -.3908     .0382  .0288  .0382  .0498 -.0014  .0139 -.0015
Wat22   .124  .6902   .3876     .0404  .0310  .0480  .0436 -.0014  .0113  .0073
Wat23   .704  .5437   .6008     .0418  .0304  .0437  .0503 -.0022  .0077  .0001
Wat24   .698  .0411  -.4079     .0371  .0279  .0449  .0370 -.0042  .0048  .0013
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Bismutotantalite
Download hom/bismutotantalite.pdf
Galliski M A, Marquez-Zavalia M F, Cooper M A, Cerny P, Hawthorne F C
Download cm/vol39/CM39_103.pdf
The Canadian Mineralogist 39 (2001) 103-110
Bismutotantalite from northwestern Argentina: Description and
crystal structure
Sample: [Bi] phase
Locality: northwestern Argentina
_database_code_amcsd 0005704
4.9652 11.7831 5.6462 90 90 90 Pcnn
atom      x      y      z occ  Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Bi   .22147    1/2    1/4 .98 .0101  .0083  .0112  .0108      0      0  .0011
Sb   .22147    1/2    1/4 .02 .0101  .0083  .0112  .0108      0      0  .0011
Ta      1/4    3/4 .64078 .89 .0068  .0066  .0068  .0069 -.0001      0      0
Nb      1/4    3/4 .64078 .11 .0068  .0066  .0068  .0069 -.0001      0      0
O(1) .49543 .69489 .36094     .0139  .0136  .0138  .0142 -.0006  .0040 -.0007
O(2) .08657 .59742 .58723     .0110  .0143  .0082  .0105 -.0040  .0035  .0005
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Bismutotantalite
Download hom/bismutotantalite.pdf
Galliski M A, Marquez-Zavalia M F, Cooper M A, Cerny P, Hawthorne F C
Download cm/vol39/CM39_103.pdf
The Canadian Mineralogist 39 (2001) 103-110
Bismutotantalite from northwestern Argentina: Description and
crystal structure
Sample: [Bi,Sb] phase
Locality: northwestern Argentina
_database_code_amcsd 0005705
4.9471 11.7878 5.6048 90 90 90 Pcnn
atom      x      y      z occ  Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Bi   .21854    1/2    1/4 .68 .0084  .0079  .0078  .0096      0      0  .0016
Sb   .21854    1/2    1/4 .32 .0084  .0079  .0078  .0096      0      0  .0016
Ta      1/4    3/4 .63557 .89 .0035  .0016  .0043  .0048  .0002      0      0
Nb      1/4    3/4 .63557 .11 .0035  .0016  .0043  .0048  .0002      0      0
O(1) .49292 .69680 .35839     .0098  .0093  .0091  .0110 -.0050  .0044  .0006
O(2) .08608 .59692 .58587     .0081  .0070  .0075  .0099 -.0010  .0043 -.0015
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Schwartzembergite
Download hom/schwartzembergite.pdf
Welch M D, Hawthorne F C, Cooper M A, Kyser T K
Download cm/vol39/CM39_785.pdf
The Canadian Mineralogist 39 (2001) 785-795
Trivalent iodine in the crystal structure of schwartzembergite, Pb5IO6H2Cl3
_database_code_amcsd 0005721
3.977 3.977 12.566 90 90 90 I4/mmm
atom  x y     z  occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Pb    0 0 .1421 .833  .0024  .0024  .0022      0      0      0
I     0 0  .185 .167  .0011  .0011  .0031      0      0      0
Cl    0 0    .5       .0024  .0024  .0040      0      0      0
O    .5 0   .25       .0031  .0031  .0032      0      0      0
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Marthozite
Download hom/marthozite.pdf
Cooper M A, Hawthorne F C
Download cm/vol39/CM39_797.pdf
The Canadian Mineralogist 39 (2001) 797-807
Structure topology and hydrogen bonding in mathozite, Cu[(UO2)3(SeO3)2O2](H2O)8,
a comparison with guilleminite, Ba[(UO2)3(SeO3)2O2](H2O)3
_database_code_amcsd 0005722
6.9879 16.4537 17.2229 90 90 90 Pbn2_1
atom        x      y      z  Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
U(1)   .20563 .27827     .5 .0137  .0098  .0155  .0157  .0018  .0081  .0012
U(2)   .20222 .20848 .10493 .0120  .0101  .0148  .0111 -.0006  .0073 -.0007
U(3)   .21002 .23414 .89322 .0139  .0116  .0189  .0112  .0032  .0075  .0017
Se(1)   .1920  .2877  .2989 .0160  .0097  .0243  .0139 -.0006  .0060 -.0009
Se(2)   .1917  .3239  .6966 .0149  .0061  .0261  .0125  .0031  .0059 -.0007
Cu      .1976  .4622  .1177 .0231  .0225  .0236  .0232  .0003  .0056 -.0012
O(1)    .2325  .2038  .2441 .0173
O(2)    .0497  .2466  .3718 .0170
O(3)    .3861  .2959  .3560 .0294
O(4)    .2478  .2434  .7561 .0197
O(5)    .0458  .2800  .6307 .0156
O(6)    .3748  .3244  .6332 .0189
O(7)    .1670  .3856  .4888 .0150
O(8)    .2510  .1709  .5119 .0189
O(9)    .2493  .0998  .0994 .0167
O(10)   .1530  .3148  .1211 .0115
O(11)   .2613  .1287  .8847 .0196
O(12)   .1649  .3396  .8949 .0270
O(13)   .3824  .2460  .0030 .0116
O(14)   .5155  .2948  .4966 .0125
Wat(1) -.0016  .4661  .0303 .0226
Wat(2)  .3721  .4501  .2062 .0307
Wat(3) -.0051  .4934  .1901 .0250
Wat(4)  .3993  .4242  .0456 .0372
Wat(5)  .7045  .3910  .1679 .0342
Wat(6)  .0287  .5091  .3466 .0471
Wat(7)  .5051  .4243  .7889 .0385
Wat(8)  .4841  .4867  .4276 .0412
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Sewardite
 
Roberts A C, Cooper M A, Hawthorne F C, Criddle A J, Stirling J A R
Download cm/vol40/CM40_1191.pdf
The Canadian Mineralogist 40 (2002) 1191-1198
Sewardite, CaFe2(AsO4)2(OH)2, the Ca-analogue of carminite,
from Tsumeb, Namibia: Description and crystal structure
Locality: Tsumeb, Namibia
_database_code_amcsd 0005788
16.461 7.434 12.131 90 90 90 Cccm
atom      x      y      z  Uiso
Ca1       0      0    1/4 .0185
Ca2     1/4    3/4      0 .0101
Fe   .37896  .1321 .13404 .0056
As1  .04504  .7447      0 .0054
As2  .21374      0    1/4 .0048
O1    .0144  .2246  .1119  .005
O2    .0885   .529      0  .006
O3    .1219  -.114      0  .012
O4    .1511  .1777  .2389  .011
O5    .2720 -.0150  .1378  .005
OH6   .1711   .233      0  .005
OH7   .4243      0    1/4  .017
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Anorthominasragrite
 
Cooper M A, Hawthorne F C, Grice J D, Haynes P
Download cm/vol41/CM41_959.pdf
The Canadian Mineralogist 41 (2003) 959-979
Anorthominasragrite, VO(SO4)(H2O)5, a new mineral species from Temple Mountain,
Emery County, Utah, U.S.A.: Description, crystal structure and hydrogen bonding
Locality: Temple Mountain, Emery County, Utah, USA
_database_code_amcsd 0005878
7.533 7.792 7.818 78.96 71.86 65.41 P-1
atom        x      y      z occ  Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
V(1)   .12488 .70127 .81162     .0139  .0146  .0130  .0131 -.0058 -.0019  .0001
S(1)   -.0759  .4323  .7700     .0144  .0184  .0151  .0119 -.0088 -.0044  .0007
O(1)   -.0080  .2446  .7111      .021   .030   .018   .021  -.013  -.009  -.002
O(2)   -.1980  .4410  .9629      .017   .017   .024   .010  -.010  -.000   .001
O(3)   -.2048  .5789  .6653      .022   .027   .023   .014  -.010  -.009   .005
O(4)    .1068  .4700  .7551      .021   .024   .019   .018  -.009  -.000  -.007
O(5)   -.1087  .8167  .8944      .025   .019   .028   .027  -.008  -.005  -.007
OW(1)   .2351  .8909  .8350      .023   .030   .020   .024  -.015  -.007  -.003
OW(2)   .1474  .8043  .5510      .024   .035   .030   .017  -.019  -.014   .004
OW(3)   .4535  .5275  .6937      .020   .013   .020   .025  -.005  -.006  -.000
Wat(4) -.3629  .9818  .6052      .032   .029   .030   .035  -.017  -.005   .007
Wat(5)  .5236  .1867  .9212      .037   .031   .025   .048  -.005  -.007  -.003
H(1)     .325   .883   .906       .05
H(2)     .163   .027   .814       .05
H(3)     .113   .774   .453       .05
H(4)     .214   .893   .496       .05
H(5)     .563   .568   .685       .05
H(6)     .495   .407   .766  .6   .05
H(7)     .460   .528   .567  .4   .05
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Vasilyevite
 
Cooper M A, Hawthorne F C
Download cm/vol41/CM41_1173.pdf
The Canadian Mineralogist 41 (2003) 1173-1181
The crystal structure of vasilyevite, (Hg2)10O6I3(Br,Cl)3(CO3)
_database_code_amcsd 0005883
9.344 10.653 18.265 93.262 90.548 115.422 P-1
atom        x      y     z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Hg(1)   .4508  .3267 .4759     .027   .027   .022   .024   .005  -.004  -.008
Hg(2)   .2648  .1059 .4020     .028   .027   .022   .024   .001  -.004  -.007
Hg(3)   .5351  .2824 .7804     .025   .029   .020   .022   .007   .004  -.000
Hg(4)   .5985  .4122 .6605     .028   .033   .033   .015   .012   .002  -.003
Hg(5)   .8273 -.1104 .9045     .023   .025   .021   .018   .005  -.001  -.002
Hg(6)   .1287  .0098 .2213     .026   .026   .034   .015   .009   .002   .006
Hg(7)   .9750  .2052 .9605     .025   .019   .026   .030   .011   .000  -.002
Hg(8)   .7029  .1959 .9281     .026   .016   .028   .033   .010   .001   .002
Hg(9)   .2223  .0437 .9077     .026   .026   .023   .026   .009   .000  -.008
Hg(10)  .2081 -.1672 .8309     .030   .029   .028   .030   .010   .003  -.011
Hg(11)  .8386  .2521 .6604     .026   .020   .018   .037   .004   .001  -.004
Hg(12)  .0431  .4739 .7262     .035   .024   .028   .044   .004  -.008  -.007
Hg(13)  .6969  .1718 .4778     .031   .035   .031   .025   .013  -.000   .001
Hg(14)  .6993  .2321 .3448     .030   .034   .031   .023   .011   .000  -.000
Hg(15)  .5510  .3552 .2057     .032   .023   .035   .040   .013  -.003   .002
Hg(16)  .6970  .6043 .8167     .041   .032   .029   .060   .014  -.015  -.013
Hg(17) -.1367 -.0950 .3689     .029   .016   .035   .034   .009   .001  -.003
Hg(18)  .4120  .1058 .6110     .032   .024   .032   .039   .011   .003  -.003
Hg(19)  .4805  .3880 .9638     .028   .034   .022   .027   .011   .003  -.006
Hg(20)  .8710  .5119 .5151     .028   .018   .034   .032   .011   .005  -.002
CO3      .549   .997  .745 .85 .004
S        .549   .997  .745 .15 .004
O(1)     .916   .062  .670     .009
O(2)    -.194  -.193  .015     .009
O(3)     .506   .236  .892     .009
O(4)     .620   .096  .590     .009
O(5)     .618   .450  .550     .009
O(6)     .752   .311  .241     .009
O(7)     .326  -.107  .219 .85 .004
O(8)     .427   .009  .742 .85 .004
O(9)     .430   .102  .272 .85 .004
I(1)     .078  .2800 .3117     .034
I(2)     .085  .4491 .1046     .034
I(3)     .195  .3017 .8173     .040
BrX(1)   .483   .838 .9311 .73 .025
ClX(1)   .483   .838 .9311 .27 .025
BrX(2)   .315   .469 .6301 .69 .035
ClX(2)   .315   .469 .6301 .31 .035
BrX(3)   .003   .175  .505 .22 .026
ClX(3)   .003   .175  .505 .78 .026
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Schlemaite
Download hom/schlemaite.pdf
Forster H J, Cooper M A, Roberts A C, Stanley C J, Criddle A J,
Hawthorne F C, Laflamme J H G, Tischendorf G
Download cm/vol41/CM41_1433.pdf
The Canadian Mineralogist 41 (2003) 1433-1444
Schlemaite, (Cu,_)6(Pb,Bi)Se4, a new mineral species from Niederschlema-Alberoda,
Erzgebirge, Germany: Description and crystal structure
Locality: Niederschlema-Alberoda, Erzgebirge, Germany
_database_code_amcsd 0005918
9.5341 4.1004 10.2546 90 100.066 90 P2_1/m
atom       x    y      z occ  Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Cu1   -.0872  1/4 -.0409      .035   .048   .020   .042      0   .018      0
Cu2    .2588  1/4  .0273      .034   .044   .023   .043      0   .026      0
Cu3     .583  1/4   .474 .54  .024   .013   .036   .024      0   .005      0
Cu4     .500 .327 -.0849 .92  .044   .038   .056   .034   .014  -.004  -.001
Cu5    .7127 .075  .7208 .48  .062   .038   .083   .065   .029   .012   .039
Cu6     .509  1/4   .212 .18  .018
Cu7     .561  1/4   .891 .07  .010
Cu8     .537  1/4   .446 .26  .036
Ag     .3457  1/4  .2912 .20  .054   .035   .057   .061      0  -.017      0
Pb     .1178  1/4  .6702 .61 .0354  .0460  .0220  .0425      0  .0200      0
Bi     .1178  1/4  .6702 .39 .0354  .0460  .0220  .0425      0  .0200      0
Se1    .1650  3/4  .4887     .0179   .018   .019   .017      0   .004      0
Se2    .3008  3/4 -.0880     .0171   .018   .017   .017      0  .0058      0
Se3    .0883  1/4  .1837     .0188   .024   .017   .017      0   .009      0
Se4    .5289  3/4  .3268     .0238   .024   .030   .020      0   .009      0
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Nevadaite
 
Cooper M A, Hawthorne F C, Roberts A C, Foord E E, Erd R C, Evans H T, Jensen M C
Download cm/vol42/CM42_741.pdf
The Canadian Mineralogist 42 (2004) 741-752
Nevadaite, (Cu,_,Al,V)6[Al8(PO4)8F8](OH)2(H2O)22, a new phosphate mineral
from the Gold Quarry Mine, Carlin, Eureka County, Nevada:
Description and crystal structure
Locality: Gold Quarry Mine, Carlin, Eureka County, Nevada, USA
_database_code_amcsd 0005936
12.123 18.999 4.9613 90 90 90 P2_1mn
atom      x      y      z occ  Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
CuM1  .5774     .5  .2888  .5  .033   .055   .011   .032      0   .015      0
CuM2  .5934     .5  .7206  .3 .0288   .057   .004   .025      0  -.027      0
VM2   .5934     .5  .7206  .2 .0288   .057   .004   .025      0  -.027      0
CuM3  .4258      0  .7098  .2 .0082   .015   .005   .004      0   .006      0
VM3   .4258      0  .7098  .3 .0082   .015   .005   .004      0   .006      0
AlM3  .4258      0  .7098  .5 .0082   .015   .005   .004      0   .006      0
Al1      .5  .2502 -.0017     .0074  .0086  .0074  .0063  .0003  .0000  .0000
Al2    .749 .19131  .2619     .0097  .0069  .0139  .0084   .001  -.001  .0034
P1    .5192  .1467  .4955     .0088  .0099  .0084  .0082 -.0004  .0012  .0011
P2    .4817  .3545  .4960     .0088  .0099  .0084  .0082 -.0004  .0012  .0011
F1    .6464  .2346   .051     .0133  .0106  .0166   .013  -.004   .003  .0037
F2    .8512  .2360   .059     .0133  .0106  .0166   .013  -.004   .003  .0037
O1    .6451  .1448   .450     .0163  .0086   .020   .021 -.0005  .0030   .009
O2    .4753  .0709   .456     .0163   .028  .0102   .010 -.0065  -.001 -.0002
O3    .4591  .1961   .291     .0093  .0109  .0101   .007  .0031  .0012  .0043
O4    .4910  .1700   .788     .0116  .0157  .0101  .0089 -.0026  .0028 -.0021
O5    .3570  .3497   .533     .0163  .0086   .020   .021 -.0005  .0030   .009
O6    .5217  .4295   .524     .0163   .028  .0102   .010 -.0065  -.001 -.0002
O7    .5378  .3062   .697     .0093  .0109  .0101   .007  .0031  .0012  .0043
O8    .5092  .3322   .212     .0116  .0157  .0101  .0089 -.0026  .0028 -.0021
Wat9  .7496  .2736  .4979     .0175   .015  .0193  .0181  -.006   .003  -.005
Wat10 .7582  .1156 -.0122     .0175   .015  .0193  .0181  -.006   .003  -.005
Wat11 .6449  .4244   .009  .8 .0277   .027   .013   .042   .003  -.001   .000
OH11  .6449  .4244   .009  .1 .0277   .027   .013   .042   .003  -.001   .000
F11   .6449  .4244   .009  .1 .0277   .027   .013   .042   .003  -.001   .000
Wat12 .3690  .0663   .975  .8 .0277   .027   .013   .042   .003  -.001   .000
OH12  .3690  .0663   .975  .1 .0277   .027   .013   .042   .003  -.001   .000
F12   .3690  .0663   .975  .1 .0277   .027   .013   .042   .003  -.001   .000
Wat13  .404     .5   .008      .109    .08   .084    .16      0   .001      0
Wat14 .7225     .5   .528  .8  .039   .044   .025   .049      0  -.005      0
OH14  .7225     .5   .528  .1  .039   .044   .025   .049      0  -.005      0
F14   .7225     .5   .528  .1  .039   .044   .025   .049      0  -.005      0
Wat15  .597      0   .998 .62  .022
Wat16  .546      0   .998 .38  .022
Wat17  .705      0   .635 .26  .075
Wat18  .768      0   .460 .56  .075
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Goldquarryite
 
Cooper M A, Hawthorne F C
Download cm/vol42/CM42_753.pdf
The Canadian Mineralogist 42 (2004) 753-761
The crystal structure of goldquarryite, (Cu,_)(Cd,Ca)2Al2(PO4)4F2(H2O)10{(H2O),F}2,
a secondary phosphate from the Gold Quarry Mine, Eureka County, Nevada, U.S.A.
Locality: Gold Quarry Mine, Carlin, Eureka County, Nevada, USA
_database_code_amcsd 0005937
6.787 9.082 10.113 101.40 104.27 102.51 P-1
atom      x      y      z occ  Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Cu2+      0      0      0 .70 .0189  .0342  .0096  .0075  .0006  .0024  .0013
Cd   .27682 .51849 .55938 .84 .0108  .0079  .0127  .0131  .0036  .0045  .0039
Ca   .27682 .51849 .55938 .16 .0108  .0079  .0127  .0131  .0036  .0045  .0039
P1    .2389  .1857  .3288     .0098  .0091  .0082  .0130  .0024  .0048  .0031
P2    .1077  .7124  .3264     .0099  .0094  .0088  .0116  .0020  .0040  .0028
Al1      .5      0     .5     .0087  .0063   .009   .011  .0020  .0026  .0022
Al2       0      0     .5     .0097  .0094   .009   .010  .0021  .0034  .0030
Al3       0     .5      0     .0133   .016   .014   .011  .0065  .0057  .0015
F1    .2842  .0232  .5781      .019   .016   .021   .018   .004   .007  -.001
O1    .3678  .3563  .3982      .013   .010   .007   .017  -.004   .005  -.001
O2    .3792  .0736  .3467      .013   .009   .015   .021   .009   .007   .008
O3    .1427  .1677  .1703      .017   .020   .018   .010  -.002   .000   .007
O4    .0610  .1459  .3956      .012   .012   .015   .017   .008   .010   .011
O5   -.0178  .8332  .3468      .012   .008   .015   .015   .004   .004   .006
O6    .3473  .7923  .3968      .013   .007   .011   .018   .001  -.001   .002
O7    .0393  .5815  .3952      .016   .014   .016   .023   .005   .009   .013
O8    .0647  .6484  .1678      .020   .020   .023   .017   .006   .008   .002
Wat1  .4187  .3769  .7146      .018   .011   .017   .022  -.002   .002   .006
Wat2  .1833  .6375 -.0544 .80  .016   .021   .017   .015   .008   .010   .004
F2    .1833  .6375 -.0544 .20  .016   .021   .017   .015   .008   .010   .004
Wat3  .2319  .4193  .0784      .017   .020   .019   .011   .009   .003   .003
Wat4  .2734  .7378  .7235      .024   .018   .015   .036  -.001   .015   .000
Wat5  .1786  .1097 -.0962      .039   .047   .042   .023   .007   .009   .003
Wat6   .409 -.0751  .0905 .70  .048
Wat7   .263  -.082   .066 .30  .036
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Hubeite
 
Cooper M A, Hawthorne F C
Download cm/vol42/CM42_825.pdf
The Canadian Mineralogist 42 (2004) 825-834
The crystal structure of hubeite, a novel sorosilicate mineral
_database_code_amcsd 0005941
9.9653 13.9171 6.5703 133.264 101.414 66.302 P-1
atom      x      y      z occ  Uiso U(1,1) U(2,2) U(3,3)  U(1,2)  U(1,3) U(2,3)
Fe3+ .12336 .89658 .01858 .94 .0073 .00687 .00725 .00740 -.00184  .00003 .00499
Al   .12336 .89658 .01858 .04 .0073 .00687 .00725 .00740 -.00184  .00003 .00499
Mg   .12336 .89658 .01858 .04 .0073 .00687 .00725 .00740 -.00184  .00003 .00499
Mn   .00897 .29187 .01555 .87 .0094  .0094 .00972  .0108 -.00333 -.00117 .00763
Ca   .00897 .29187 .01555 .12 .0094  .0094 .00972  .0108 -.00333 -.00117 .00763
Ca1  .61932 .36094 .00460     .0109  .0092  .0120  .0128 -.00223 -.00026  .0094
Ca2  .19528 .47015 .06104     .0131  .0107  .0173  .0191 -.00588 -.00310  .0150
Si1  .89574 .77879 .56898     .0087  .0099  .0083  .0083  -.0033  -.0008  .0058
Si2  .75432 .60786 .52352     .0083  .0077  .0094  .0091  -.0035  -.0013  .0067
Si3  .40783 .69102 .55270     .0086  .0074  .0094  .0093  -.0019   .0002  .0068
Si4  .18597 .92302 .57705     .0087  .0090  .0086  .0083  -.0023   .0002  .0058
O1    .8064 .94162  .6974     .0112  .0129  .0093  .0122  -.0035  -.0013  .0077
O2   -.0118 .23117  .2302     .0117  .0134  .0123  .0124  -.0050  -.0028  .0096
O3    .9692 .66894  .2470     .0126  .0153  .0110  .0085  -.0024   .0006  .0063
O4    .7629  .7315  .5521     .0145  .0144  .0151  .0217  -.0083  -.0054  .0146
O5    .7962 .46530  .1929     .0123  .0136  .0115  .0093  -.0047  -.0015  .0061
O6    .8498  .5950  .7331     .0125  .0122  .0169  .0140  -.0057  -.0026  .0125
O7    .5808  .6530  .5999     .0168  .0082  .0256  .0244  -.0047  -.0020  .0204
O8    .3926 .55596  .2402     .0131  .0127  .0115  .0105  -.0033  -.0009  .0063
O9    .3155 .74208  .8054     .0116  .0106  .0135  .0125  -.0022   .0015  .0099
O10   .3543  .8183  .5472     .0130  .0109  .0135  .0177  -.0013   .0014  .0125
O11   .1478 .84494  .2563     .0114  .0127  .0111  .0093  -.0041  -.0007  .0065
O12  .08130 .94486  .7725     .0104  .0100  .0100  .0109  -.0016   .0020  .0072
Oh    .1938 .07417 -.2791     .0129  .0181  .0096  .0116  -.0056  -.0005  .0069
OW1   .4280  .2521 -.1743     .0195  .0196  .0191  .0182  -.0090  -.0015  .0111
OW2   .5137  .0159 -.2640  .5 .0287  .0171  .0242  .0360  -.0110  -.0060  .0163
OW3   .5080  .0445 -.1273  .5 .0483  .0202  .0471  .0569  -.0117  -.0069  .0287
H1     .205   .070  -.430     .0296
H2     .425   .190 -.3781     .0500
H3     .456   .179  -.165     .0500
H4    .6117  -.003  -.204     .0500
H5     .459  -.024  -.248     .0500
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Oftedalite
 
Cooper M A, Hawthorne F C, Ball N A, Cerny P, Kristiansen R
Download cm/vol44/CM44_943.pdf
The Canadian Mineralogist 44 (2006) 943-949
Oftedalite, (Sc,Ca,Mn2+)2 K (Be,Al)3 Si12 O30, a new member of the milarite
group from the Heftetjern pegmatite, Tordal, Norway: description and crystal
structure
Locality: Heftetjern pegmatite, Tordal, Norway
_database_code_amcsd 0006096
10.097 10.097 13.991 90 90 120 P6/mcc
atom      x     y      z  occ  Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
KC        0     0    .25      .0204  .0175  .0175   .026  .0087      0      0
ScA     1/3   2/3    .25  .42 .0090  .0070  .0070  .0131  .0035      0      0
CaA     1/3   2/3    .25 .515 .0090  .0070  .0070  .0131  .0035      0      0
MnA     1/3   2/3    .25 .045 .0090  .0070  .0070  .0131  .0035      0      0
YA      1/3   2/3    .25 .005 .0090  .0070  .0070  .0131  .0035      0      0
Fe2+A   1/3   2/3    .25 .015 .0090  .0070  .0070  .0131  .0035      0      0
BeT2      0    .5    .25 .953  .009   .010   .009   .008   .005      0      0
AlT2      0    .5    .25 .047  .009   .010   .009   .008   .005      0      0
SiT1  .0884 .3466 .10937      .0076  .0058  .0057  .0110  .0027 -.0011 -.0024
O1    .1044 .4005      0       .014   .021   .017   .005   .011      0      0
O2    .2030 .2818  .1300       .022   .023   .028   .028   .023  -.003  -.002
O3    .1216 .4817  .1816       .016   .023   .013   .015   .012  -.001  -.004
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Hibschite
Download hom/hibschite.pdf
Chakhmouradian A R, Cooper M A, Medici L, Hawthorne F C, Adar F
Download cm/vol46/CM46_1033.pdf
The Canadian Mineralogist 46 (2008) 1033-1042
Fluorine-rich hibschite from silicocarbonatite, Afrikanda Complex, Russia:
Crystal chemistry and conditions of crystallization
Locality: silicocarbonatite, Afrikanda Complex, Russia
_database_code_amcsd 0019474
12.037 12.037 12.037 90 90 90 Ia3d
atom     x     y      z occ  Uiso
Ca       0   .25   .125     .0164
AlY      0     0      0 .97 .0154
FeY      0     0      0 .03 .0154
SiZ   .375     0    .25 .68  .011
O    .0460 .1493 -.0359 .68  .020
OH   .0460 .1493 -.0359 .22  .020
F    .0460 .1493 -.0359 .10  .020
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Burgessite
Download hom/burgessite.pdf
Cooper M A, Hawthorne F C
Download cm/vol47/CM47_165.pdf
The Canadian Mineralogist 47 (2009) 165-172
The crystal structure of burgessite, Co2(H2O)4[AsO3(OH)]2(H2O),
and its relation to erythrite
Locality: Keeley mine, South Lorrain Township, Timiskaming District, Ontario, Canada
_database_code_amcsd 0006277
4.7058 9.299 12.738 90 98.933 90 P2_1/n
atom     x      y      z occ  Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Co   .4498  .4601 .37868     .0170  .0138  .0195  .0183  .0004  .0043 -.0019
As   .4837 .18791 .03248     .0148  .0124  .0150  .0178  .0007  .0043  .0008
O1    .148  .6329  .3589      .019   .017   .025   .015   .005   .004  -.006
O2   .2812  .4083  .5168      .014   .016   .010   .017   .007   .002  -.006
O3   .7590  .2968  .4195      .019   .012   .027   .017   .007   .003  -.006
OH4   .600  .3615  .0676      .031   .048   .015   .033  -.006   .011  -.005
O5    .627  .5311  .2488      .019   .017   .025   .016  -.000   .007  -.004
O6    .170  .3317  .2767      .023   .018   .023   .027  -.006   .006  -.004
Wat7  .444   .052  .4278  .5  .031
H1     .64   .470   .186       .03
H2    .818   .573   .271       .03
H3     .04   .270   .312       .03
H4     .26   .272   .228       .03
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Ercitite
 
Cooper M A, Hawthorne F C, Cerny P
Download cm/vol47/CM47_173.pdf
The Canadian Mineralogist 47 (2009) 173-180
The crystal structure of ercitite, Na2(H2O)4[Mn3+2(OH)2(PO4)2],
and its relation to bermanite, Mn2+(H2O)4[Mn3+2(OH)2(PO4)2]
Locality: Tanco granitic pegmatite, Bernic Lake, southeastern Manitoba, Canada
_database_code_amcsd 0006278
6.2499 8.7479 19.9554 90 90 90 Cmca
atom     x     y      z occ  Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Na      .5 .3132 .34717 .89 .0205  .0183  .0275  .0155      0      0  .0045
Ca      .5 .3132 .34717 .04 .0205  .0183  .0275  .0155      0      0  .0045
Mn1    .25   .25     .5 .53 .0097  .0075  .0119  .0097  .0001 -.0003  .0011
Fe1    .25   .25     .5 .43 .0097  .0075  .0119  .0097  .0001 -.0003  .0011
Al1    .25   .25     .5 .01 .0097  .0075  .0119  .0097  .0001 -.0003  .0011
Mn2    .75  .560    .25 .07  .029   .034   .033   .018      0   .004      0
P       .5 .4767 .09528     .0093  .0102  .0085  .0093      0      0 -.0009
O1      .5 .6282  .0540     .0154   .025   .013   .009      0      0   .001
OH2     .5 .3673  .5267     .0093   .009   .008   .011      0      0   .001
O3      .5 .5198  .1688     .0184   .022   .026   .007      0      0  -.002
O4   .2976 .3845 .07732     .0119   .008  .0156  .0117  .0003  .0003 -.0030
O5w    .75 .3280    .25     .0344   .018   .063   .022      0  -.002      0
O6w     .5 .5921  .3326     .0235   .023   .026   .022      0      0  -.001
H1    .648 .3936   .226        .1
H2   .6272  .650   .319        .1
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Groatite
Download hom/groatite.pdf
Cooper M A, Hawthorne F C, Ball N A, Ramik R A, Roberts A C
Download cm/vol47/CM47_1225.pdf
The Canadian Mineralogist 47 (2009) 1225-1235
Groatite, NaCaMn2(PO4)[PO3(OH)]2, a new mineral species of the alluaudite group
from the Tanco Pegmatite, Bernic Lake, Manitoba, Canada: Description and
crystal structure
Locality: Tanco Pegmatite, Bernic Lake, Manitoba, Canada
_database_code_amcsd 0006298
12.5435 12.4324 6.7121 90 115.332 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)
NaA2      0 -.0439    .25  .0284  .0196  .0455  .0152      0  .0029      0
CaM1      0 .28883    .25  .0119  .0116  .0098  .0155      0  .0070      0
MnM2 .28243 .66313 .36073 .01008  .0111  .0080  .0112  .0001  .0049  .0002
PT1       0 .68999    .25  .0085  .0090  .0078  .0081      0  .0031      0
PT2  .21416 .89604 .11515  .0089  .0104  .0070  .0091  .0000  .0041  .0000
O1    .4548  .7384  .5439  .0119  .0117  .0132  .0094  .0002  .0032 -.0019
O2    .0980  .6176  .2399  .0136  .0111  .0094  .0198  .0006  .0062 -.0009
O3    .3403  .6683  .0986  .0129  .0161  .0117  .0114 -.0018  .0064 -.0003
Oh4   .1528  .4220  .3401  .0144  .0121  .0085  .0226  .0023  .0074  .0011
O5    .2178  .8289  .3081  .0115  .0105  .0115  .0110  .0010  .0032  .0005
O6    .3501  .5020  .4042  .0127  .0120  .0093  .0163 -.0006  .0057  .0020
H      .128  .4970   .305    .07
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Alfredstelznerite
Download hom/alfredstelznerite.pdf
Cooper M A, Hawthorne F C, Galliski M A, Marquez-Zavalia M F
 
The Canadian Mineralogist 48 (2010) 129-138
The crystal structure of alfredstelznerite, Ca4(H2O)4[B4O4(OH)6]4(H2O)15,
a complex hydroxy-hydrated calcium borate mineral
Locality: Santa Rosa mine, Sijes, Salta, Argentina
_database_code_amcsd 0006321
12.161 40.477 10.1843 90 90 90 Pca2_1
atom      x      y      z  Uiso
Ca1   .6291 .28603      0 .0072
Ca2   .3727 .25068  .5036 .0072
Ca3   .3751 .48287  .4737 .0072
Ca4   .3769 .01816  .4861 .0072
B1    .7719  .3525   .157 .0063
B2    .9306  .3374   .292 .0063
B3    .7846  .2940   .223 .0063
B4    .6132  .2735   .337 .0063
B5    .2451  .1828   .182 .0063
B6    .4178  .1968   .301 .0063
B7    .2825  .2412   .226 .0063
B8    .1124  .2609   .341 .0063
B9    .2435  .0869   .809 .0063
B10   .4124  .0726   .690 .0063
B11   .2815  .0276   .763 .0063
B12   .1145  .0049   .651 .0063
B13   .2770  .4159   .823 .0063
B14   .4378  .4307   .683 .0063
B15   .2861  .4741   .752 .0063
B16   .1204  .4952   .635 .0063
O1    .7320  .3214  .1468 .0124
O2    .8555  .3616  .2330 .0124
O3    .8939  .3035  .2669 .0124
O4    .7176  .2862  .3405 .0124
O5    .2310  .2141  .1483 .0124
O6    .3270  .1736  .2679 .0124
O7    .3922  .2318  .2713 .0124
O8    .2153  .2488  .3414 .0124
O9    .2275  .0534  .8435 .0124
O10   .3160  .0942  .7117 .0124
O11   .3880  .0376  .7198 .0124
O12   .2168  .0199  .6429 .0124
O13   .2354  .4479  .8279 .0124
O14   .3622  .4069  .7476 .0124
O15   .3965  .4653  .7089 .0124
O16   .2247  .4818  .6312 .0124
OH17  .7221  .3761  .0780 .0124
OH18  .9320  .3419  .4356 .0124
OH19  .0413  .3420  .2342 .0124
OH20  .7860  .2661  .1320 .0124
OH21  .5563  .2714  .2192 .0124
OH22  .5698  .2621  .4510 .0124
OH23  .1808  .1587  .1248 .0124
OH24  .4374  .1955  .4448 .0124
OH25  .5150  .1874  .2293 .0124
OH26  .2886  .2695  .1343 .0124
OH27  .0560  .2638  .2233 .0124
OH28  .0665  .2734  .4537 .0124
OH29  .1727  .1088  .8603 .0124
OH30  .5115  .0827  .7640 .0124
OH31  .4423  .0742  .5451 .0124
OH32  .2835 -.0018  .8507 .0124
OH33  .0563  .0028  .7671 .0124
OH34  .0618 -.0058  .5406 .0124
OH35  .2272  .3932  .9079 .0124
OH36  .5491  .4266  .7297 .0124
OH37  .4323  .4259  .5409 .0124
OH38  .2863  .5031  .8380 .0124
OH39  .0620  .4941  .7520 .0124
OH40  .0657  .5056  .5289 .0124
Wat41 .6341  .2294 -.0454 .0124
Wat42 .3851  .3095  .4871 .0124
Wat43 .3968  .5453  .4749 .0124
Wat44 .3727 -.0379  .5583 .0124
Wat45 .3760  .3605   .066  .034
Wat46  .622  .4045   .405  .059
Wat47 .7685  .2072  .7582  .026
Wat48 .4421  .1899   .957  .052
Wat49 .2554  .3259   .262  .039
Wat50 .7086  .1354   .988  .042
Wat51 .5579  .1195   .200  .039
Wat52 .6354  .1785   .570  .034
Wat53  .528  .3463   .325  .092
Wat54 .7307  .4405  .2048  .024
Wat55 .7296  .0613   .732  .041
Wat56 .4424  00794   .037  .050
Wat57  .477  .4208   .158  .109
Wat58 .5592  .1467   .799  .043
Wat59  .635  .0892   .415  .066
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Alflarsenite
Download hom/alflarsenite.pdf
Grice J D, Raade G, Cooper M A
 
The Canadian Mineralogist 48 (2010) 255-266
Alflarsenite: Structure and relationship to other Be-Si
and zeolite framework structures
Locality: Larvik plutonic complex, Oslo Region, Norway
Note: x-coordinate for O7 changed by authors
_database_code_amcsd 0006328
7.1222 19.8378 9.8071 90 111.287 90 P2_1
atom      x     y      z occ  Uiso
Na1   .3865 .2616 -.0033     .0332
Na2   .3576 .5020  .5844     .0172
Ca1   .8976    .5  .0023     .0185
Ca2   .7780 .5021  .4203     .0327
Ca3   .1297 .7472  .3560     .0167
Ca4   .7858 .7484  .6437     .0269
Be1   .3433 .2501  .6788      .007
Be2   .0913 .4238  .3216      .008
Be3  -.2453 .5752  .6661      .008
Be4   .6498 .2482  .3082      .018
Be5   .7870 .4209  .6835      .014
Be6   .0849 .5775  .3132      .006
Si1   .5275 .6259  .8277     .0078
Si2   .1005 .6279  .6155     .0104
Si3   .6911 .3742  .1656     .0097
Si4   .5079 .3741  .3984     .0112
Si5   .6965 .6278  .1717     .0154
Si6   .4881 .6293  .3880     .0145
Si7   .5234 .3748  .8338     .0162
Si8   .1111 .3731  .6080     .0127
O1    .5465 .6318  .0017     .0142
O2    .6915 .5734  .8170     .0086
O3    .3014 .5920  .7373     .0089
O4    .5370 .7008  .7675      .019
O5   -.0718 .6332  .6877      .015
O6    .1578 .7047  .5851      .009
O7    .0388 .5797  .4780      .013
O8    .8938 .4140  .1772      .016
O9    .5914 .4096  .2702      .013
O10   .7249 .2976  .2030      .024
O11   .5207 .3871  .9965     .0213
O12   .5939 .2978  .4299     .0048
O13   .2618 .3669  .3277      .014
O14   .5860 .4239  .5310      .019
O15   .7713 .7024  .2300      .019
O16   .8734 .5756  .1872      .024
O17   .5550 .5956  .2555      .018
O18   .5749 .7035  .4185      .016
O19   .2492 .6348  .3315      .030
O20   .5864 .5767  .5267      .014
O21   .7093 .4162  .8224      .013
O22   .3089 .4105  .7240      .014
O23   .5038 .2940  .8110      .011
O24   .0450 .4250  .4695      .017
O25   .1702 .2998  .5724      .032
O26   .9476 .3687  .6862      .023
OH27 -.1154 .5001  .6929      .016
OH28  .1868 .5005  .3118      .014
Wat1  .1548 .4286  .9894      .052
Wat2  .1374 .5905  .0008      .040
Wat3   .151 .7373  .1235 .67  .033
Wat4   .879 .7883  .9036 .77  .033
Wat5   .037 .7283  .8731 .56  .033
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Georgerobinsonite
 
Cooper M A, Ball N A, Hawthorne F C, Paar W H, Roberts A C, Moffatt E
 
The Canadian Mineralogist 49 (2011) 865-876
Georgerobinsonite, Pb4(CrO4)2(OH)2FCl, a new chromate mineral from the
Mammoth-St. Anthony mine, Tiger, Pinal County, Arizona: description and crystal structure
Locality: Mammoth-St. Anthony mine, Tiger, Pinal County, Arizona, USA
_database_code_amcsd 0018387
7.6256 11.6081 6.8961 90 90 90 *Pmmn
.25 .25 0
atom       x      y      z occ   Uiso U(1,1) U(2,2) U(3,3) U(1,2)  U(1,3) U(2,3)
Pb(1)    .25 .59690 .12642     .02183  .0256  .0233  .0166      0       0 -.0031
Pb(2) .50242    .25 .41670     .02025  .0147  .0239  .0221      0 -.00089      0
Cr       .25 .49812  .6485      .0129  .0134  .0135  .0117      0       0 -.0015
Cl       .25  .2284  .0720  .5  .0217
F        .75    .25  .1327       .027   .035   .034   .011      0       0      0
O(1)   .4226  .5121  .7804      .0264   .023   .033   .023   .006   -.003  -.006
O(2)     .25  .6070  .4931      .0232   .028   .021   .021      0       0  -.000
O(3)     .25  .3763  .5289      .0235   .023   .016   .032      0       0  -.003
Oh4    .4388    .75  .2306      .0166   .014   .019   .016      0   -.001      0
H       .550    .75   .159        .02
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Eldragonite
 
Paar W H, Cooper M A, Moelo Y, Stanley C J, Putz H, Topa D, Roberts A C,
Stirling J, Raith J G, Rowe R
 
The Canadian Mineralogist 50 (2012) 281-294
Eldragonite, Cu6BiSe4(Se2), a new mineral species from the El Dragon mine,
Potosi, Bolivia, and its crystal structure
Locality: El Dragon mine, Potosi, Bolivia
_database_code_amcsd 0019204
4.0341 27.056 9.5559 90 90 90 Pmcn
atom   x       y      z   Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Cu1  .25  .02265 .07475  .0196  .0221  .0141  .0228      0      0  .0003
Cu2  .25  .11574 .02738  .0213  .0268  .0180  .0190      0      0 -.0029
Cu3  .25  .78781 .19084  .0280  .0154  .0214  .0472      0      0 -.0097
Cu4  .25  .55445 .78117  .0218  .0269  .0165  .0220      0      0  .0023
Cu5  .25  .50190 .07705  .0346  .0130  .0559  .0347      0      0 -.0206
Cu6  .25  .26005 .14636  .0191  .0175  .0175  .0222      0      0  .0010
Bi   .25 .614316 .10659 .01553 .01489 .01438 .01733      0      0 .00021
Se1  .25  .39728 .13545 .01269  .0136  .0120  .0124      0      0  .0003
Se2  .25  .56504 .52343 .01333  .0111  .0118  .0171      0      0 -.0007
Se3  .25  .17350 .21325 .01256  .0138  .0114  .0124      0      0  .0003
Se4  .25  .03593 .33309 .01354  .0161  .0123  .0122      0      0  .0010
Se5  .25  .33404 .31352 .01238  .0137  .0112  .0123      0      0  .0003
Se6  .25  .76739 .49037 .01386  .0130  .0130  .0156      0      0 -.0016
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Billwiseite
 
Hawthorne F C, Cooper M A, Ball N A, Abdu Y A, Cerny P, Camara F, Laurs B M
 
The Canadian Mineralogist 50 (2012) 805-814
Billwiseite, ideally Sb3+5(Nb,Ta)3WO18, a new oxide mineral species
from the Stak Nala Pegmatite, Nanga Parbat - Haramosh Massif, Pakistan:
description and crystal structure
Locality: the Stak Nala Pegmatite, Nanga Parbat - Haramosh Massif, Pakistan
_database_code_amcsd 0019765
54.116 4.9143 5.5482 90 90.425 90 C2/c
atom      x       y      z occ  Uiso U(1,1) U(2,2) U(3,3) U(1,2)  U(1,3) U(2,3)
Sb1       0   .1983    .75     .0139  .0115  .0087  .0214      0   .0062      0
Sb2  .22152 -.20656 .32554     .0132  .0161  .0103  .0133 -.0056   .0035 -.0012
Sb3  .10997  .29999 .72606     .0129  .0126  .0096  .0163 -.0035  -.0049  .0014
NbM1 .05480  .25442 .13172 .33 .0084  .0060  .0074  .0116 -.0006   .0003 -.0003
TaM1 .05480  .25442 .13172 .32 .0084  .0060  .0074  .0116 -.0006   .0003 -.0003
TiM1 .05480  .25442 .13172 .04 .0084  .0060  .0074  .0116 -.0006   .0003 -.0003
WM1  .05480  .25442 .13172 .31 .0084  .0060  .0074  .0116 -.0006   .0003 -.0003
NbM2 .16463  .23919 .37332 .33 .0075  .0062  .0069  .0093  .0007 -.00038  .0003
TaM2 .16463  .23919 .37332 .32 .0075  .0062  .0069  .0093  .0007 -.00038  .0003
TiM2 .16463  .23919 .37332 .04 .0075  .0062  .0069  .0093  .0007 -.00038  .0003
WM2  .16463  .23919 .37332 .31 .0075  .0062  .0069  .0093  .0007 -.00038  .0003
O1   .12890    .413  .4089      .012   .002   .013   .020   .001   -.002   .001
O2   .02086    .087  .0867      .011   .005   .014   .015  -.002   -.002  -.002
O3   .06472    .013  .3665      .013   .008   .013   .017   .000    .002   .010
O4   .23860    .068  .1263      .012   .005   .017   .013  -.006   -.004   .001
O5   .08747   .4130  .0794      .010   .006   .008   .015  -.005    .002   .002
O6   .15095   .0356  .6676      .011   .011   .006   .017   .000   -.003   .002
O7   .19594    .085  .4244      .013   .012   .012   .015   .001    .001  -.002
O8   .17287    .521  .6311      .016   .012   .016   .020   .000   -.002  -.006
O9   .04268    .477  .8372      .013   .008   .017   .015   .002   -.002   .007
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Laurentianite
 
Haring M M M, McDonald A M, Cooper M A, Poirier G A
 
The Canadian Mineralogist 50 (2012) 1265-1280
Laurentianite, [NbO(H2O)]3(Si2O7)2[Na(H2O)2]3, a new mineral from Mont
Saint-Hilaire, Quebec: description, crystal-structure determination and paragenesis
Locality: Mont Saint-Hilaire, Quebec, Canada
_database_code_amcsd 0019711
9.937 9.937 7.004 90 90 120 P3
atom      x     y     z occ  Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Na    .3304 .1644 .2429 .92 .0236  .0262  .0311  .0122  .0133 -.0002 -.0055
Nb1   .3326 .1293 .7482 .55 .0097  .0108  .0156  .0011  .0055 -.0001  .0019
Nb2   .3322 .2015 .7389 .45 .0137  .0116  .0162  .0120  .0060 -.0002 -.0001
Si1     2/3   1/3 .0157     .0086  .0114  .0114  .0029  .0057      0      0
Si2     2/3   1/3 .4783     .0089  .0123  .0123  .0021  .0062      0      0
Si3       0     0 .0161     .0100  .0126  .0126  .0048  .0063      0      0
Si4       0     0 .4780     .0104  .0136  .0136  .0039  .0068      0      0
O1      2/3   1/3 .2378      .018   .027   .027   .000   .014      0      0
O2    .1777 .1019 .9436     .0198   .009   .032   .009   .003   .005   .004
O3    .4852 .2546 .9532     .0218   .018   .038   .009   .014  -.006  -.009
O4        0     0 .2382      .021   .031   .031   .000   .015      0      0
O5    .1741 .0746 .5526     .0190   .010   .028   .013   .005  -.003   .002
O6    .4893 .2318 .5436     .0235   .023   .024   .020   .009   .006   .001
O7    .3328 .3796 .7136     .0192   .023   .021   .018   .014   .000   .004
Wat8  .3321 .9514 .7812      .027   .028   .024   .025   .010   .000  -.004
Wat9  .3320 .3998 .3088      .036   .046   .032   .030   .020   .004   .017
Wat10 .0748 .4065 .1923      .046   .070   .052   .023   .036   .004   .001
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Wopmayite
 
Cooper M A, Hawthorne F C, Abdu Y A, Ball N A, Ramik R A, Tait K T
 
The Canadian Mineralogist 51 (2013) 93-106
Wopmayite, ideally Ca6Na3[]Mn(PO4)3(PO3OH)4, a new phosphate mineral from
the Tanco Mine, Bernic Lake, Manitoba: description and crystal structure
Locality: the Tanco Mine, Bernic Lake, Manitoba, Canada
_database_code_amcsd 0019803
10.3926 10.3926 37.1694 90 90 120 R3c
atom      x      y      z occ   Uiso U(1,1) U(2,2) U(3,3) U(1,2)  U(1,3)  U(2,3)
Mn2+M     0      0      0 .56 .00901  .0090  .0090  .0090 .00450       0       0
Fe3+M     0      0      0 .11 .00901  .0090  .0090  .0090 .00450       0       0
Fe2+M     0      0      0 .14 .00901  .0090  .0090  .0090 .00450       0       0
MgM       0      0      0 .11 .00901  .0090  .0090  .0090 .00450       0       0
AlM       0      0      0 .08 .00901  .0090  .0090  .0090 .00450       0       0
Ca1  .28367 .14635 .56677 .97 .01148  .0127  .0114  .0114  .0069 -.00174 -.00247
Na1  .28367 .14635 .56677 .03 .01148  .0127  .0114  .0114  .0069 -.00174 -.00247
Ca2  .39191 .18197 .76755 .95 .01160  .0120  .0105  .0123  .0056 -.00306 -.00080
Na2  .39191 .18197 .76755 .05 .01160  .0120  .0105  .0123  .0056 -.00306 -.00080
Ca3  .28110 .14942 .67411 .59  .0292  .0422  .0273  .0288  .0255  -.0157  -.0129
Na3  .28110 .14942 .67411 .41  .0292  .0422  .0273  .0288  .0255  -.0157  -.0129
P1   .31498 .14281 .86592     .00993  .0104  .0103  .0100  .0059  -.0001   .0001
P2   .35226 .15731 .96824     .01012  .0103  .0106  .0097  .0054   .0006   .0010
P3        0      0 .75840 .85  .0108  .0088  .0088  .0148  .0044       0       0
P4        0      0  .7335 .15  .0108  .0088  .0088  .0148  .0044       0       0
NaX       0      0  .8136 .20    .11   .065   .065    .19   .033       0       0
O1    .2707  .0955 .82566 .80  .0188  .0211  .0267  .0093  .0124  -.0009  -.0017
OH1   .2707  .0955 .82566 .20  .0188  .0211  .0267  .0093  .0124  -.0009  -.0017
O2    .2430  .2298 .87911      .0200  .0258  .0264  .0190  .0214   .0023  -.0000
O3    .2717  .0003 .88666      .0141  .0148  .0118  .0127  .0044   .0009   .0020
O4    .4854  .2409 .86853      .0161  .0127  .0131  .0210  .0053   .0005   .0008
O5    .3979  .0463 .95471      .0182  .0233  .0229  .0149  .0165   .0010  -.0016
O6    .4170  .3017 .94682      .0213  .0256  .0148  .0193  .0071   .0036   .0075
O7    .1808  .0807 .96383      .0144  .0131  .0146  .0161  .0075  -.0018  -.0016
O8    .3998  .1948 .00773      .0175  .0220  .0191  .0125  .0112  -.0036  -.0004
OH9       0      0  .8022 .85  .0245   .026   .026   .022  .0128       0       0
O10  -.0165  .1312 .74664      .0195  .0194  .0127  .0288  .0098   .0072   .0048
O11       0      0  .6931 .15   .034
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Ferrochiavennite
 
Grice J D, Kristiansen R, Friis H, Rowe R, Poirier G G, Selbekk R S,
Cooper M A, Larsen A O
 
The Canadian Mineralogist 51 (2013) 285-296
Ferrochiavennite, a new beryllium silicate zeolite from syenite pegmatites
in the Larvik Plutonic Complex, Oslo Region, Southern Norway
Locality: Larvik Plutonic Complex, Oslo Region, Southern Norway
_database_code_amcsd 0019852
8.7499 4.9160 31.431 90 90.1574 90 P2_1/c
atom     x      y       z  occ  Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3)  U(2,3)
Ca1  .7495  .4996 -.08735      .0149  .0201  .0116  .0129 -.0018  .0010  -.0002
Ca2   .789   .409   .8019  .05  .062   .053   .100   .032  -.031  -.024   -.004
Ca22 .7309   .491   .7998 .111  .062
Fe1     .5     .5       0 .930 .0115  .0162  .0082  .0102 -.0024  .0022  -.0003
Fe2      0     .5       0 .904 .0110  .0167  .0066  .0096 -.0041 -.0019  -.0015
Si1  .7501  .0004 -.00143 .951 .0080  .0092  .0071  .0077 -.0034  .0010   .0001
Be1  .7501  .0004 -.00143 .049 .0080
Si2  .4147  .5925 -.23247 .923 .0105  .0112  .0115  .0089 -.0031  .0044  -.0011
Be2  .4147  .5925 -.23247 .077 .0105
Si22 .0832  .3662 -.23206 .944 .0122  .0169  .0089  .0108 -.0011 -.0016   .0018
Be22 .0832  .3662 -.23206 .056 .0122
Si3  .1401  .2353 -.13453 .961 .0098  .0083  .0115  .0097  .0024 -.0010  -.0006
Be3  .1401  .2353 -.13453 .039 .0098
Si33 .3552  .7230 -.13537 .957 .0104  .0152  .0092  .0069 -.0010 -.0005  -.0012
Be33 .3552  .7230 -.13537 .043 .0104
Be4  .5005  .0696  .05727      .0126   .020   .008   .010  -.009  -.000   -.003
Be44 .0008  .9206  .05699      .0106   .007   .011   .013   .003  -.003    .000
O1   .6522 -.2036 -.03284      .0111  .0068   .015   .011  .0022 -.0044  -.0029
O2   .8461  .2062 -.03221      .0140   .020   .010   .012  -.003  -.003   .0036
O3   .8610 -.1867  .02756      .0118  .0082   .016   .011 -.0015  .0033   .0028
O4   .6404  .1889  .02808      .0142   .019   .009   .014  -.002   .007  -.0016
O5   .2495  .4782 -.24802      .0281   .030   .034   .021  -.009  -.005   -.005
O6   .4551  .8514 -.26271      .0301   .031   .022  .0374  -.008  -.000  .00636
O7   .4162  .6810 -.18255      .0347  .0321   .061   .011  -.007   .002   -.012
O8   .0502  .0832 -.25742      .0373   .026   .030   .056  -.013  -.008   -.016
O9   .0795  .3200 -.18140      .0308   .020   .056   .016  -.011  -.002    .012
O10  .0029  .7779  .10341      .0154   .013   .021   .012  -.001  .0025   .0071
O11  .2175  .9423 -.13682      .0476  .0233   .054   .065   .023  -.010 -.01942
O12  .2725  .4446 -.11893      .0304   .027   .035   .029  -.015  -.010    .011
O13  .4951  .8029 -.10544      .0180   .024   .023   .008  -.010   .003   -.003
Oh14 .4910  .7412  .05822      .0135   .015   .009   .016  -.002  -.001   .0026
Oh15 .0184  .2548  .05819      .0174   .019   .018   .014  -.003   .007   -.004
OW16 .8402  .7450 -.14989      .0381   .061   .027   .027  -.001   .009    .007
OW17 .6561  .2231 -.14540      .0259   .026   .030   .022  -.006  -.007 -.00341
H14   .556   .697    .070       .050
H15  -.050   .313    .072       .050
H161  .788   .776   -.139       .050
H162  .845   .721   -.177       .050
H171  .557   .273   -.166       .050
H172  .614   .072   -.141       .050
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Alflarsenite
Download hom/alflarsenite.pdf
Raade G, Grice J D, Cooper M A
 
European Journal of Mineralogy 21 (2009) 893-900
Alflarsenite, a new beryllium-silicate zeolite from a syenitic pegmatite in the
Larvik plutonic complex, Oslo Region, Norway
Locality: Larvik plutonic complex, Oslo Region, Norway
_database_code_amcsd 0007332
7.1222 19.8378 9.8071 90 111.287 90 P2_1
atom     x     y     z  occ  Uiso
Ca1  .8972    .5 .0019      .0191
Ca2  .7782 .5020 .4199      .0355
Ca3  .1299 .7471 .3563      .0167
Ca4  .7860 .7483 .6440      .0287
Na1  .3880 .2615 .0021      .0336
Na2  .3570 .5019 .5839 .816 .0036
Ca2  .3570 .5019 .5839 .184 .0036
Si1  .5271 .6267 .8278      .0096
Si2  .1013 .6283 .6159      .0103
Si3  .6920 .3740 .1659      .0085
Si4  .5070 .3736 .3978      .0100
Si5  .6969 .6268 .1718      .0154
Si6  .4875 .6290 .3881      .0161
Si7  .5228 .3751 .8346      .0183
Si8  .1116 .3735 .6075      .0150
Be1   .339  .249  .679       .011
Be2   .094 .4203  .321       .008
Be3  -.238 .5771  .670       .001
Be4   .655 .2477  .310       .016
Be5   .784 .4249  .682       .015
Be6   .081 .5751  .313       .015
O1    .545 .6316  .001       .014
O2    .693 .5741 .8178       .016
O3    .303 .5915 .7390       .010
O4    .537 .7017 .7691       .019
O5   -.073 .6337 .6852       .018
O6    .162 .7046 .5852       .014
O7    .043 .5794 .4783       .006
O8    .892 .4135 .1765       .016
O9    .592 .4098 .2684       .014
O10   .723 .2971 .2034       .028
O11   .523 .3875  .999       .023
O12   .595 .2981 .4300       .003
O13   .263 .3671 .3293       .019
O14   .588 .4250  .533       .019
O15   .774 .7012 .2322       .012
O16   .872 .5746 .1880       .020
O17   .558 .5955 .2576       .020
O18   .570 .7037 .4176       .012
O19   .248 .6339  .328       .028
O20   .586 .5767  .527       .023
O21   .709 .4169 .8207       .013
O22   .305 .4105  .721       .012
O23   .504 .2948 .8103       .010
O24   .043 .4241  .471       .018
O25   .171 .2996  .574       .036
O26   .947 .3687 .6861       .019
OH27 -.118 .4996 .6932       .014
OH28  .189 .5004 .3122       .019
Wat1  .155 .4286  .990       .053
Wat2  .139 .5902  .002       .040
Wat3  .149 .7415  .122       .142
Wat4  .874 .7881  .902  .66  .011
Wat5  .035 .7307  .874  .55  .008
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Braithwaiteite
Download hom/braithwaiteite.pdf
Hawthorne F C, Cooper M A, Paar W H
 
Journal of Coordination Chemistry 61 (2008) 15-29
The crystal structure of braithwaiteite
Locality: Black Vein, Laurani, Bolivia
_database_code_amcsd 0013021
7.0308 9.8823 10.6754 106.973 104.274 93.839 P-1
atom      x      y      z occ   Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
As1  .33679 .29089 .14914     .01027 .01158 .00838 .01128 .00194 .00300 .00382
As2  .85183 .64761 .27315     .01285 .01238 .01489 .01110 .00178 .00301 .00417
As3  .29261 .80421 .14848     .00982 .01070 .00859 .01085 .00183 .00261 .00436
SbM1     .5      0      0 .57 .01032  .0101  .0092  .0131 .00217 .00425 .00460
TiM1     .5      0      0 .43 .01032  .0101  .0092  .0131 .00217 .00425 .00460
SbM2      0      0      0 .39 .01008  .0092  .0096  .0122 .00181 .00258  .0048
TiM2      0      0      0 .61 .01008  .0092  .0096  .0122 .00181 .00258  .0048
Cu1       0     .5      0      .0126  .0132  .0127  .0107 -.0008  .0032  .0027
Cu2       0     .5     .5      .0208  .0257  .0233  .0156  .0095  .0041  .0096
Cu3      .5     .5      0      .0134  .0136  .0150  .0108 -.0012  .0024  .0045
Cu4  .41498 .60770 .31466     .01492  .0233  .0103  .0141 .00451 .00782 .00565
Na       .5      0     .5      .0327  .0482  .0207  .0227  .0007  .0040  .0034
O1    .1251  .1897  .1387      .0147  .0133  .0111  .0190 -.0007  .0057  .0032
O2    .4046  .4122  .3070      .0156  .0252  .0093  .0104  .0031  .0031  .0018
O3    .2950  .3691  .0270      .0153  .0171  .0170  .0127  .0010  .0011  .0086
O4    .5186  .1875  .1432      .0153  .0139  .0128  .0172  .0062  .0021  .0027
O5    .8864  .8279  .2975      .0229  .0303  .0145  .0278  .0031  .0148  .0069
O6    .6063  .5847  .1952      .0159  .0121  .0226  .0116 -.0006  .0035  .0041
O7    .8854  .6426  .4322      .0202  .0282  .0240  .0112  .0108  .0052  .0085
O8    .0109  .5682  .1936      .0172  .0155  .0202  .0141  .0034  .0035  .0033
O9    .3670  .7935  .3067      .0134  .0193  .0113  .0108  .0047  .0031  .0055
O10   .4887  .9014  .1343      .0144  .0112  .0172  .0170 -.0013  .0023  .0109
O11   .2288  .6453  .0263      .0149  .0181  .0107  .0159  .0001  .0073  .0026
O12   .1026  .9033  .1408      .0140  .0140  .0165  .0159  .0075  .0056  .0093
O13   .7789  .0201  .0668      .0146  .0092  .0175  .0160  .0015  .0017  .0051
OW1  -.0908  .3502  .3133      .0248  .0250  .0291  .0187  .0040  .0059  .0055
OW2   .3400  .6427  .4888      .0201  .0283  .0191  .0152  .0088  .0064  .0075
OW3   .2501  .1224  .4147      .0484   .070   .044  .0237   .028  .0044  .0033
OW4   .7341  .0903  .4016      .0375   .046  .0227   .040  .0126  .0097  .0035
H1     .006   .310   .268        .05
H2    -.221   .292   .273        .05
H3     .308   .738   .527        .05
H4     .450   .637   .562        .05
H5     .183   .193   .466        .05
H6     .178   .091   .318        .05
H7     .683   .033   .306        .05
H8     .851   .054   .444        .05
H9     .990   .859   .262        .05
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Fluorite
Download hom/fluorite.pdf
Cheetham A, Fender B, Cooper M
 
Journal of Physics C: Solid State Physics 4 (1971) 3107-3121
Defect structure of calcium fluoride containing excess anions: I. Bragg
scattering
_cod_database_code 1000043
_database_code_amcsd 0013161
5.462 5.462 5.462 90 90 90 Fm3m
atom   x   y   z
Ca     0   0   0
F    .25 .25 .25
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Brunogeierite
Download hom/brunogeierite.pdf
Welch M D, Cooper M A, Hawthorne F C
Download mm/vol65/MM65_441.pdf
Mineralogical Magazine 65 (2001) 441-444
The crystal structure of brunogeierite, Fe2GeO4 spinel
Locality: Tsumeb, Namibia
_database_code_amcsd 0014558
8.4127 8.4127 8.4127 90 90 90 *Fd3m
.125 .125 .125
atom     x     y     z  Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Ge    .125  .125  .125 .0046  .0046  .0046  .0046      0      0      0
Fe      .5    .5    .5 .0061  .0061  .0061  .0061  .0004  .0004  .0004
O    .2466 .2466 .2466 .0062  .0062  .0062  .0062 -.0015 -.0015 -.0015
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Bobkingite
 
Hawthorne F C, Cooper M A, Grice J D, Roberts A C, Hubbard N
Download mm/vol66/MM66_301.pdf
Mineralogical Magazine 66 (2002) 301-311
Description and crystal structure of bobkingite, (Cu2+)5Cl2(OH)8(H2O)2,
a new mineral from New Cliffe Hill Quarry, Stanton-under-Bardon, Leicestershire, UK
Locality: New Cliffe Hill Quarry, Stanton-under-Bardon, Leicestershire, UK
_database_code_amcsd 0018486
10.3113 6.7606 8.8386 90 111.468 90 C2/m
atom      x     y      z occ  Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Cu1      .5    .5      0     .0100  .0104  .0102  .0113      0  .0061      0
Cu2  .46706    .5 .32367     .0135  .0175  .0127  .0097      0  .0043      0
Cu3     .25   .25      0     .0116  .0133  .0093  .0121 -.0013  .0044  .0006
Cl    .1835    .5  .2129     .0163  .0138  .0173  .0192      0  .0078      0
O1    .4469 .3104  .1456     .0139  .0146  .0124  .0143  .0033  .0049 -.0012
O2    .2661    .5 -.1032     .0178  .0339  .0108  .0084      0  .0073      0
O3       .5 .3127     .5     .0224  .0345  .0173  .0135      0  .0066      0
Wat4  .1931    .5  .5669     .0414  .0637  .0405  .0193      0  .0143      0
H1     .512  .199   .170       .03
H2     .254    .5  -.219       .03
H3     .437  .199   .470  .5   .03
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Khinite
Download hom/khinite.pdf
Cooper M A, Hawthorne F C, Back M E
 
Mineralogical Magazine 72 (2008) 763-770
The crystal structure of khinite and polytypism in khinite and parakhinite
Locality: the Empire mine, Tombstone, Arizona, USA
_database_code_amcsd 0014583
5.7491 10.0176 24.022 90 90 90 Fdd2
atom      x     y      z   Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Pb      .25   .25 .14110 .01294  .0140  .0100  .0148 -.0009      0      0
Te       .5     0 .23761  .0072  .0130  .0007  .0079 -.0018      0      0
Cu(1)     0     0 .29395  .0082  .0067  .0059  .0119 -.0031      0      0
Cu(2)   .25   .25 .29509  .0052  .0033  .0044  .0079 -.0002      0      0
Cu(3)   .75   .25 .23861  .0089  .0149  .0031  .0088 -.0043      0      0
OH(1)  .153 .1158  .3466   .010
O(2)   .615 .1266  .1834   .009
O(3)  .2002 .1007  .2401   .009
O(4)  .6278 .1221  .2931   .012
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Khinite-4O
Download hom/khinite4o.pdf
Cooper M A, Hawthorne F C, Back M E
 
Mineralogical Magazine 72 (2008) 763-770
The crystal structure of khinite and polytypism in khinite and parakhinite
Locality: the Empire mine, Tombstone, Arizona, USA
Note: This is the original khinite, now distinguished as the -4O polytype
_database_code_amcsd 0014584
5.7491 10.0176 24.022 90 90 90 Fdd2
atom      x     y      z   Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Pb      .25   .25 .14110 .01294  .0140  .0100  .0148 -.0009      0      0
Te       .5     0 .23761  .0072  .0130  .0007  .0079 -.0018      0      0
Cu(1)     0     0 .29395  .0082  .0067  .0059  .0119 -.0031      0      0
Cu(2)   .25   .25 .29509  .0052  .0033  .0044  .0079 -.0002      0      0
Cu(3)   .75   .25 .23861  .0089  .0149  .0031  .0088 -.0043      0      0
OH(1)  .153 .1158  .3466   .010
O(2)   .615 .1266  .1834   .009
O(3)  .2002 .1007  .2401   .009
O(4)  .6278 .1221  .2931   .012
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Tedhadleyite
 
Cooper M A, Hawthorne F C
 
Mineralogical Magazine 73 (2009) 227-234
The crystal structure of tedhadleyite, Hg2+Hg1+10O4I2(Cl,Br)2. from the
Clear Creek Claim, San Benito County, California
Locality: the Clear Creek Claim, San Benito County, California
_database_code_amcsd 0014591
7.0147 11.8508 12.5985 115.583 82.575 100.619 A-1
atom      x      y      z  occ   Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Hg1       0     .5      0       .0235  .0273  .0256  .0166  .0086 -.0021  .0058
Hg2  .63055 .67337 .47594      .02616  .0293  .0272  .0209  .0058  .0047  .0101
Hg3  .87144 .64468 .30156      .02875  .0330  .0293  .0228  .0059  .0072  .0116
Hg4  .54443 .60364 .72377      .02892  .0384  .0249  .0268  .0109 -.0081  .0098
Hg5  .70164 .47617 .79600       .0383  .0467  .0436  .0336  .0222 -.0086  .0168
Hg6  .14552 .57424 .55608      .03332  .0255  .0344  .0392 -.0034 -.0141  .0143
O1    .0950  .6166  .1643        .022   .018   .029   .027   .008   .003   .019
O2    .4250  .6725  .6158        .020   .027   .016   .019   .001  -.001   .010
I    .34154 .82199 .41700       .0304  .0320  .0329  .0242  .0145 -.0040  .0055
Cl    .8910  .8307  .6725 .595  .0411  .0379   .043  .0266 -.0100 -.0008  .0065
Br    .8910  .8307  .6725 .405  .0411  .0379   .043  .0266 -.0100 -.0008  .0065
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Steverustite
 
Cooper M A, Hawthorne F C, Moffatt E
 
Mineralogical Magazine 73 (2009) 235-250
Steverustite, Pb5(OH)5[Cu(SO3S)3](H2O)2, a new thiosulphate mineral from the
Frongoch mine dump, Devils Bridge, Ceredigion, Wales: description and crystal structure
Locality: Frongoch mine dump, Devils Bridge, Ceredigion, Wales
_database_code_amcsd 0014592
12.5631 8.8963 18.0132 90 96.459 90 P2_1/n
atom       x      y      z occ   Uiso U(1,1) U(2,2) U(3,3)  U(1,2)  U(1,3)  U(2,3)
Pb1   .65998 .09839 .54396     .02733  .0301  .0261  .0265 -.00422  .00625  .00290
Pb2   .28510 .09642 .21832     .02820  .0325  .0288  .0227 -.00231  .00053 -.00006
Pb3   .85984 .37204 .49493     .03122  .0261  .0307  .0354 -.00299 -.00346 -.00109
Pb4   .57981 .36011 .37496     .02494  .0233  .0250  .0260  .00163  .00082  .00113
Pb5   .78717 .06441 .35321     .03227  .0403  .0320  .0255  .00996  .00810 -.00092
Cu    .30114 .28737 .58767      .0267  .0260  .0331  .0211   .0008   .0029   .0006
S6+1  .29060  .2829 .40072      .0204  .0224  .0202  .0178   .0000  -.0013  -.0005
S6+2  .53847  .2457 .69203      .0233  .0194  .0323  .0182   .0000   .0020  -.0017
S6+3   .0825  .3395 .68340      .0276  .0278  .0307  .0258   .0052   .0098   .0055
S2-4   .4014  .2870 .49234      .0244  .0208  .0320  .0196   .0005  -.0009  -.0002
S2-5   .3837  .2972 .70413      .0299  .0208  .0486  .0206   .0018   .0033  -.0003
S2-6   .1226  .2913 .57811      .0308  .0242  .0445  .0234   .0034   .0017   .0012
O1     .3503  .2731  .3351      .0333   .030   .049   .020   -.003    .001   -.013
O2     .2298  .4238  .3982      .0261   .031   .027   .019    .009    .000   -.001
O3     .2210  .1525  .4077      .0351   .032   .033   .036   -.006   -.013    .012
O4     .5760  .3441  .6357       .045   .032   .055   .055    .007    .027    .020
O5     .5442  .0874  .6699       .044   .032   .038   .062   -.002    .011   -.009
O6     .6033  .2677  .7632       .052   .029   .099   .027    .006   -.006   -.023
O7    -.0241  .4031  .6714       .046   .034   .058   .048    .006    .010   -.010
O8     .0841  .1994  .7250       .057   .104   .038   .033    .000    .030    .004
O9     .1602  .4443  .7198      .0371   .042   .047   .022   -.009    .003    .003
Oh10   .6727  .3453  .4968      .0222   .026   .025   .015    .004    .001   -.001
Oh11   .8243  .1101  .4860      .0282   .032   .029   .025    .012    .007    .003
Oh12   .7683  .3260  .3702      .0238   .026   .029   .018   -.004    .007   -.005
Oh13   .6198  .1052  .3920      .0271   .032   .024   .026   -.003    .008   -.004
Oh14   .7839  .2106  .6392       .047   .029   .053   .057    .014   -.008   -.024
Wat15 -.0013  .2895  .3997       .074   .030   .152   .043    .017    .012    .020
Wat16  .4551  .4840  .1400 .67   .071   .053   .043   .109    .007   -.023   -.022
H1      .665   .435   .527       .038
H2      .883   .040   .500       .038
H3      .800   .383   .332       .038
H4      .570   .034   .365       .038
H5      .844   .148   .660       .038
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Arisite-(La)
 
Piilonen P C, McDonald A M, Grice J D, Cooper M A, Kolitsch U,
Rowe R, Gault R A, Poirier G
 
Mineralogical Magazine 74 (2010) 257-268
Arisite-(La), a new REE-fluorcarbonate mineral from the Aris phonolite (Namibia),
with descriptions of the crystal structures of arisite-(La) and arisite-(Ce)
Locality: Aris, Namibia
Note: x-coordinate of O1 adjusted to special position
_database_code_amcsd 0014599
5.1131 5.1131 8.6759 90 90 120 P-6m2
atom    x    y      z occ Uiso
Na      0    0      0     .014
La    2/3  1/3 .72574 .45 .011
Ce    2/3  1/3 .72574 .42 .011
Nd    2/3  1/3 .72574 .04 .011
Pr    2/3  1/3 .72574 .01 .011
Sm    2/3  1/3 .72574 .01 .011
Ca    2/3  1/3 .72574 .07 .011
C1    1/3  2/3   .804     .012
O1   .628 .814  .8013     .019
F     2/3  1/3      0     .032
C2      0    0     .5 .63 .044
O2   .847 .153     .5 .63 .025
F2   .847 .153     .5 .24 .025
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Arisite-(Ce)
 
Piilonen P C, McDonald A M, Grice J D, Cooper M A, Kolitsch U,
Rowe R, Gault R A, Poirier G
 
Mineralogical Magazine 74 (2010) 257-268
Arisite-(La), a new REE-fluorcarbonate mineral from the Aris phonolite (Namibia),
with descriptions of the crystal structures of arisite-(La) and arisite-(Ce)
Locality: Aris, Namibia
Note: x-coordinate of O1 adjusted to special position
_database_code_amcsd 0014600
5.1109 5.1109 8.6713 90 90 120 P-6m2
atom     x     y      z occ Uiso
Na       0     0      0     .013
Ce     2/3   1/3 .72542 .47 .012
La     2/3   1/3 .72542 .40 .012
Pr     2/3   1/3 .72542 .02 .012
Nd     2/3   1/3 .72542 .05 .012
Sm     2/3   1/3 .72542 .01 .012
Ca     2/3   1/3 .72542 .05 .012
C1     1/3   2/3   .805     .013
O1   .6252 .8126  .8013     .017
F      2/3   1/3      0     .031
C2       0     0     .5 .70 .033
O2   .8475 .1525     .5 .70 .026
F2   .8475 .1525     .5 .20 .026
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Davidlloydite
 
Hawthorne F C, Cooper M A, Abdu Y A, Ball N A, Back M E, Tait K T
 
Mineralogical Magazine 76 (2012) 45-57
Davidlloydite, ideally Zn3(AsO4)2(H2O)4, a new arsenate mineral
from the Tsumeb mine, Otjikoto (Oshikoto) region, Namibia:
description and crystal structure
Locality: Tsumeb, Namibia
_database_code_amcsd 0018665
5.9756 7.6002 5.4471 84.2892 90.4920 87.9958 P-1
atom      x      y      z occ   Uiso U(1,1) U(2,2) U(3,3) U(1,2)  U(1,3)  U(2,3)
Zn1       0     .5     .5  .6 .01224 .01425 .01053 .01178 .00005  .00126 -.00034
Cu1       0     .5     .5  .4 .01224 .01425 .01053 .01178 .00005  .00126 -.00034
Zn2  .23922 .10407 .81081     .01226 .01204 .01445 .01032 .00121 -.00006 -.00186
As   .25896 .87032 .33696     .00916 .00945 .00940 .00869 .00002  .00025 -.00125
O1    .4813  .7644  .2259      .0153  .0119  .0140  .0204  .0007   .0037  -.0045
O2    .2996  .8972  .6354      .0146  .0200  .0144  .0096  .0007  -.0011  -.0027
O3    .0271  .7464  .3144      .0128  .0103  .0120  .0157 -.0014  -.0012   .0002
O4    .1952  .0630  .1674      .0145  .0209  .0116  .0105  .0015  -.0006   .0010
O5    .2229  .4010  .2726      .0181  .0253  .0134  .0155  .0009   .0037  -.0007
O6    .2711  .5420  .7834      .0208  .0190  .0162  .0270 -.0009   .0031  -.0008
H1     .211  .2762   .245       .039
H2     .232   .453   .101       .056
H3     .413   .481   .748       .058
H4     .325   .662   .791       .059
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Carlosbarbosaite
 
Atencio D, Roberts A C, Cooper M A, Menezes L A D, Coutinho J M V,
Stirling J A R, Venance K E, Ball N A, Moffatt E, Chaves M L S C,
Brandao P R G, Romano A W
 
Mineralogical Magazine 76 (2012) 75-90
Carlosbarbosaite, ideally (UO2)2Nb2O6(OH)2*2H2O, a new hydrated uranyl
niobate mineral with tunnels from Jaguaracu, Minas Gerais, Brazil:
description and crystal structure
Locality: Jaguaracu, Minas Gerais, Brazil
_database_code_amcsd 0018664
14.150 10.395 7.529 90 90 90 Cmcm
atom      x      y      z occ  Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
U    .26634 .27203    .25 .72 .0343  .0279  .0507  .0244 -.0115      0      0
Nb   .38296     .5      0 .40 .0281  .0133  .0443  .0267      0      0 -.0001
Ta   .38296     .5      0 .26 .0281  .0133  .0443  .0267      0      0 -.0001
Si   .38296     .5      0 .13 .0281  .0133  .0443  .0267      0      0 -.0001
Ti   .38296     .5      0 .11 .0281  .0133  .0443  .0267      0      0 -.0001
Al   .38296     .5      0 .05 .0281  .0133  .0443  .0267      0      0 -.0001
Fe   .38296     .5      0 .05 .0281  .0133  .0443  .0267      0      0 -.0001
Ca       .5  .0127    .25 .28  .057   .055   .051   .066      0      0      0
Nd       .5  .0127    .25 .02  .057   .055   .051   .066      0      0      0
Ce       .5  .0127    .25 .02  .057   .055   .051   .066      0      0      0
O(1)  .3622  .1709    .25      .061   .097   .062   .023  -.047      0      0
O(2)  .1633  .3780    .25      .047   .048   .058   .035  -.000      0      0
O(3)  .3020  .3571 -.0398      .035   .026   .052   .027  -.015  -.003   .008
O(4)  .3758  .4471    .25      .026   .022   .042   .015  -.001      0      0
OH       .5  .6106  .0547      .033   .027   .051   .022      0      0   .003
Wat      .5   .126  -.022      .096    .12    .10   .075      0      0  -.001
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Philipsbornite
Download hom/philipsbornite.pdf
Cooper M A, Hawthorne F C
 
Mineralogical Magazine 76 (2012) 839-849
Refinement of the crystal structure of zoned philipsbornite-hidalgoite from the
Tsumeb mine, Namibia, and hydrogen bonding in the D2+G3+3(T5+O4)(TO3OH)(OH)6
alunite structures
Locality: Tsumeb mine, Namibia
_database_code_amcsd 0020243
7.1142 7.1142 17.0973 90 90 120 R-3m
atom      x       y        z  occ   Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Pb     .027       0        0  1/6   .025   .028   .029  .0173   .014 -.0007 -.0015
Al       .5       0       .5  .85  .0088  .0091  .0065  .0099  .0033  .0001  .0003
Fe       .5       0       .5  .15  .0088  .0091  .0065  .0099  .0033  .0001  .0003
As        0       0   .30936  .82  .0098  .0087  .0087  .0119 .00433      0      0
S         0       0   .30936  .18  .0098  .0087  .0087  .0119 .00433      0      0
OH1       0       0    .5943   .5  .0185  .0177  .0177   .020  .0089      0      0
O1        0       0    .5943   .5  .0185  .0177  .0177   .020  .0089      0      0
O2    .2073   .7927  -.05806       .0131  .0155  .0155  .0108  .0097 -.0004  .0004
O3   .12428  .87572   .14032       .0102  .0083  .0083  .0136  .0038  .0011 -.0011
H3    .1970   .8030     .117        .031
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Ianbruceite
 
Cooper M A, Abdu Y A, Ball N A, Hawthorne F C, Back M E, Tait K T, Schluter J,
Malcherek T, Pohl D, Gebhard G
 
Mineralogical Magazine 76 (2012) 1119-1131
Ianbruceite, ideally [Zn2(OH)(H2O)(AsO4)](H2O)2, a new arsenate mineral from
the Tsumeb mine, Otjikoto (Oshikoto) region, Namibia: description and crystal structure
Locality: Tsumeb mine, Namibia
_database_code_amcsd 0019546
11.793 9.1138 6.8265 90 103.859 90 P2_1/c
atom      x      y      z  occ  Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
As1  .36080 .91756  .0952      .0189  .0380  .0106  .0089  .0004  .0073 -.0008
As2    .806   .777   .492 .048  .004
As3    .778   .686   .484 .031  .011
Zn1   .6179  .0413  .4016      .0208  .0387  .0120  .0129  .0015  .0083 -.0005
Zn2   .6059  .7591  .1490      .0235  .0398  .0198  .0124 -.0003  .0093 -.0051
O1    .4319  .7571  .0969       .017   .020   .015   .017   .004   .006   .001
Wat2  .7964  .0882  .5118       .030   .009   .045   .030  -.002  -.003   .027
O3    .2201  .8861   .081       .032   .022   .020   .054  -.002   .011  -.017
OH4   .6690  .8134  .4307       .024   .048   .011   .016  -.002   .011   .006
O5    .4267  .0110  .3102       .023   .048   .012   .010  -.000   .007  -.002
O6    .3725  .0130 -.1104       .023   .038   .023   .007  -.002   .006   .004
Wat7   .056   .987  -.203  .96   .17    .10    .11    .24   .035   -.08   -.03
Wat8   .913   .769   .585  .91   .17    .11    .13    .25   -.04   -.05   -.00
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Kraisslite
Download hom/kraisslite.pdf
Cooper M A, Hawthorne F C
 
Mineralogical Magazine 76 (2012) 2819-2836
Crystal structure of kraisslite, Zn3(Mn,Mg)25(Fe3+,Al)(As3+O3)2[(Si,As5+)O4]10(OH)16,
from the Sterling Hill mine, Ogdensburg, Sussex County, New Jersey, USA
Locality: the Sterling Hill mine, Ogdensburg, Sussex County, New Jersey, USA
_database_code_amcsd 0019752
8.1821 14.1946 43.9103 90 90 90 C222_1
atom        x       y      z occ   Uiso U(1,1) U(2,2) U(3,3)  U(1,2)  U(1,3)  U(2,3)
Zn1    .14487       0     .5 .75 .01403  .0132  .0155  .0133       0       0 -.00286
Mn1    .14487       0     .5 .25 .01403  .0132  .0155  .0133       0       0 -.00286
Zn2    .23800  .36425 .50000 .72 .01380 .01495 .01365 .01278 -.00091 -.00254  .00125
Mn2    .23800  .36425 .50000 .28 .01380 .01495 .01365 .01278 -.00091 -.00254  .00125
MnM1   .02100  .22186 .33883     .00978 .00959 .00955 .01018  .00010 -.00126  .00073
MnM2   .02540  .22262 .44770     .01122  .0105 .01091  .0123  .00056 -.00085  .00125
MnM3   .03620  .46448 .05230     .01109  .0110 .01039  .0119 -.00002 -.00063  .00124
MnM4   .03715  .45962 .16205     .01161  .0093  .0125  .0130 -.00003 -.00091  .00386
MnM5   .10924  .00933 .39255 .78 .01027  .0092  .0110  .0106 -.00037 -.00157 -.00024
ZnM5   .10924  .00933 .39255 .08 .01027  .0092  .0110  .0106 -.00037 -.00157 -.00024
MgM5   .10924  .00933 .39255 .14 .01027  .0092  .0110  .0106 -.00037 -.00157 -.00024
MnM6   .10941  .00750 .28318 .83 .01017  .0096  .0117  .0092  .00075 -.00007  .00110
ZnM6   .10941  .00750 .28318 .07 .01017  .0096  .0117  .0092  .00075 -.00007  .00110
MgM6   .10941  .00750 .28318 .10 .01017  .0096  .0117  .0092  .00075 -.00007  .00110
MnM7   .25716  .11308 .10685 .77 .01023  .0099  .0098  .0110 -.00080  .00148  .00033
ZnM7   .25716  .11308 .10685 .08 .01023  .0099  .0098  .0110 -.00080  .00148  .00033
MgM7   .25716  .11308 .10685 .15 .01023  .0099  .0098  .0110 -.00080  .00148  .00033
MnM8   .25848  .11432 .21986 .85 .01205  .0134  .0105  .0123  .00030 -.00176  .00276
SiM8   .25848  .11432 .21986 .07 .01205  .0134  .0105  .0123  .00030 -.00176  .00276
MgM8   .25848  .11432 .21986 .08 .01205  .0134  .0105  .0123  .00030 -.00176  .00276
MnM9   .26996  .37826 .39286 .78 .00997  .0101  .0092  .0105 -.00067  .00025  .00109
ZnM9   .26996  .37826 .39286 .08 .00997  .0101  .0092  .0105 -.00067  .00025  .00109
MgM9   .26996  .37826 .39286 .14 .00997  .0101  .0092  .0105 -.00067  .00025  .00109
MnM10  .27731  .38450 .28114     .01210 .01036  .0125  .0135 -.00117  .00122  .00242
MnM11  .36630  .31424 .16118     .00993 .00965 .00945 .01071 -.00027  .00163 -.00090
MnM12  .36792  .31303 .05229     .01119  .0105 .01079 .01224  .00000  .00126 -.00020
MnM13  .37342  .16641 .39146 .28 .00945  .0088  .0087  .0109 -.00002 -.00023  .00000
MgM13  .37342  .16641 .39146 .22 .00945  .0088  .0087  .0109 -.00002 -.00023  .00000
FeM13  .37342  .16641 .39146 .42 .00945  .0088  .0087  .0109 -.00002 -.00023  .00000
AlM13  .37342  .16641 .39146 .08 .00945  .0088  .0087  .0109 -.00002 -.00023  .00000
As3+   .12685  .33013 .21500     .00906 .01052 .00924 .00743  .00010  .00039 -.00048
As5+T1 .36021  .17724 .29370     .00941 .00921 .00914 .00987 -.00022 -.00034  .00014
As5+T2 .37360  .16654 .48735 .24 .00669  .0075  .0071  .0056  -.0001  .00015  .00001
SiT2   .37360  .16654 .48735 .76 .00669  .0075  .0071  .0056  -.0001  .00015  .00001
As5+T3 .12655 -.00001 .04514 .17 .00713  .0074  .0074  .0066  -.0001  -.0001  .00022
SiT3   .12655 -.00001 .04514 .83 .00713  .0074  .0074  .0066  -.0001  -.0001  .00022
As5+T4 .12574  .33338 .09945 .04  .0074  .0080  .0075  .0067  -.0005  -.0001  -.0002
SiT4   .12574  .33338 .09945 .96  .0074  .0080  .0075  .0067  -.0005  -.0001  -.0002
As5+T5 .12740  .00039 .15588 .01  .0074  .0074  .0082  .0066   .0003   .0003  -.0003
SiT5   .12740  .00039 .15588 .99  .0074  .0074  .0082  .0066   .0003   .0003  -.0003
O1      .0597  .35285 .30455      .0130  .0094  .0160  .0137  -.0010   .0002  -.0014
O2      .1831  .22906 .19354      .0111  .0150  .0098  .0086   .0020  -.0016  -.0024
O3      .2443  .41020 .19261      .0105  .0114  .0106  .0096  -.0019   .0016  -.0003
O4      .1867  .13288 .30945      .0122  .0104  .0108  .0154  -.0028   .0024  -.0020
O5      .3240  .20671 .25743      .0200  .0263  .0234  .0102  -.0035  -.0040   .0034
O6      .4111  .28196 .30995      .0125  .0140  .0100  .0135  -.0019  -.0031  -.0023
O7      .5066  .09615 .30123      .0172  .0111  .0146  .0257   .0040   .0021   .0040
O8      .1264  .33338 .02492      .0111  .0116  .0139  .0078   .0007  -.0005   .0005
O9      .2477  .24754 .47414      .0110  .0102  .0118  .0112   .0009  -.0034  -.0010
O10     .3145  .06353 .47404      .0103  .0121  .0094  .0095  -.0010   .0022  -.0036
O11     .5582  .18868 .47408      .0101  .0079  .0119  .0104  -.0009   .0009   .0014
O12     .0962  .10684 .03156      .0118  .0157  .0093  .0105   .0025   .0019   .0012
O13     .1268  .00047 .08255      .0103  .0123  .0123  .0063  -.0002   .0017  -.0002
O14     .1988  .46215 .46857      .0116  .0091  .0147  .0108  -.0011   .0000   .0003
O15     .4811  .43160 .03151      .0119  .0126  .0101  .0130  -.0033  -.0027   .0016
O16     .0535  .35184 .41611      .0095  .0084  .0126  .0076  -.0005  -.0006  -.0010
O17     .1248  .33267 .13628      .0107  .0129  .0116  .0075  -.0007  -.0009   .0016
O18     .1884  .23446 .08393      .0111  .0140  .0078  .0114   .0016  -.0002  -.0009
O19     .2438  .41399 .08413      .0100  .0114  .0115  .0072  -.0024   .0003   .0003
O20     .4879  .41815 .35938      .0109  .0109  .0100  .0119   .0015  -.0000  -.0012
O21     .0630  .09830 .14020      .0107  .0123  .0108  .0090   .0019   .0011   .0003
O22     .1229  .00186 .19298      .0100  .0127  .0126  .0047   .0014  -.0000   .0016
O23     .1900  .48342 .35819      .0111  .0093  .0120  .0121  -.0009  -.0003  -.0016
Oh1     .1768  .13016 .41875      .0121  .0146  .0108  .0108   .0013  -.0015  -.0011
Oh2     .1962  .49748 .25168      .0127  .0136  .0114  .0131  -.0006   .0002  -.0035
Oh3     .2355  .25616 .36447      .0120  .0114  .0144  .0101  -.0029  -.0001  -.0015
Oh4     .3111  .05324 .36331      .0120  .0116  .0127  .0117   .0021   .0012   .0010
Oh5     .4195  .28349 .41901      .0127  .0094  .0170  .0118   .0001  -.0014   .0012
Oh6     .4231  .18940 .13633      .0126  .0143  .0106  .0130   .0007  -.0037  -.0012
Oh7     .5266  .08603 .41902      .0127  .0153  .0113  .0114  -.0007   .0009   .0001
Oh8         0   .0982    .25      .0220   .030  .0110  .0254       0  -.0156       0
Oh9        .5   .3958    .25      .0135  .0128  .0115  .0163       0   .0023       0
H1       .253    .113  .4350       .051
H2       .090    .486  .2422       .051
H3       .297    .274  .3462       .051
H4       .252    .077  .3456       .051
H5       .349    .281  .4371       .051
H6       .434    .135  .1500       .051
H7       .539    .120  .4384       .051
H8          0   .1672    .25       .051
H9         .5   .3268    .25       .051
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Chalcoalumite
Download hom/chalcoalumite.pdf
Hawthorne F C, Cooper M A
 
Mineralogical Magazine 77 (2013) 2901-2912
The crystal structure of chalcoalumite: mechanisms of Jahn-Teller-driven
distortion in [6]Cu2+-containing oxysalts
Locality: Bisbee, Arizona, USA
_database_code_amcsd 0019969
10.228 8.929 17.098 90 95.800 90 P2_1/n
atom         x       y      z  occ   Uiso U(1,1) U(2,2) U(3,3)  U(1,2) U(1,3)  U(2,3)
Cu      .74871  .50020 .49406      .01027 .00500 .00812 .01797 -.00049 .00255 -.00068
Al1     .00286  .32667 .50357      .00993  .0055  .0093  .0151 -.00034 .00200 -.00019
Al2     .49758  .67520 .50148      .01061  .0057  .0091  .0173  .00002 .00222  .00035
Al3     .25324  .16052 .49944      .01033  .0069  .0078  .0165 -.00023 .00250 -.00001
Al4     .24511 -.15945 .49702      .01109  .0072  .0079  .0187 -.00053 .00353 -.00041
S       .48868  .10515 .74290      .01769 .01837  .0210 .01360 -.00112 .00114  .00011
O1      .58554  .50007 .55216       .0116  .0089  .0102  .0154  -.0005 -.0000   .0002
O2      .91756  .49687 .44494       .0102  .0081  .0104  .0121  -.0006  .0008  -.0005
O3      .65339  .32353 .44067       .0129  .0099  .0131  .0163   .0012  .0044   .0020
O4      .85631  .31444 .56145       .0136  .0106  .0135  .0177  -.0045  .0063  -.0043
O5      .11276  .19553 .56067       .0127  .0095  .0128  .0164   .0017  .0042   .0042
O6      .18188  .00447 .43737       .0136  .0107  .0099  .0195  -.0006 -.0028  -.0005
O7      .64111  .68906 .44022       .0115  .0089  .0112  .0148  -.0025  .0032  -.0019
O8      .84633  .67318 .55416       .0116  .0086  .0129  .0139   .0015  .0032   .0020
O9     -.10271  .19348 .44411       .0127  .0091  .0121  .0176  -.0021  .0043  -.0043
O10     .60574  .80479 .56145       .0131  .0094  .0125  .0181  -.0018  .0045  -.0046
O11     .38867 -.19697 .44224       .0132  .0084  .0127  .0193   .0023  .0049   .0045
O12     .31366 -.00303 .55849       .0135  .0102  .0094  .0202  -.0002 -.0030   .0004
O13     .52462  .02155 .67381       .0229  .0269  .0240  .0184   .0016  .0054  -.0015
O14     .91716  .49570 .29136       .0347  .0456  .0411  .0189   .0175  .0099   .0003
O15     .60893  .16165 .78789       .0315  .0262  .0413  .0253  -.0078 -.0066  -.0018
O16     .40475  .23331 .71722       .0309  .0319  .0322  .0280   .0124  .0004  -.0015
O17    -.15408 -.22030 .21994       .0313  .0278  .0317  .0353   .0021  .0077   .0020
Wat18    .7238   .4046  .6941 .697  .0473   .053   .058  .0321  -.0225  .0092  -.0071
Wat18A   .8427   .2656  .7217 .350   .069   .071   .090   .044   -.033   .003   -.003
Wat18B   .6612    .506  .7044 .436   .126   .073    .27   .036   -.065   .014   -.015
O19     -.0313  .01001 .31308       .0344  .0444  .0315  .0262  -.0024 -.0013   .0020
H1      -.2444   -.221   .234        .101
H2       -.124  -.3226   .232        .093
H5       -.046   .0993  .2800        .045
H6       -.063   -.075  .2805        .079
H7        .611    .495  .6089        .045
H8        .913    .491 .38751        .029
H9        .652    .313  .3836        .033
H10       .855    .320   .619        .044
H11       .097    .121  .6007        .063
H12       .122    .010  .3890        .045
H13       .624    .702  .3832        .026
H14       .862    .668 .61160        .032
H15      -.085    .128  .4003        .056
H16       .590    .869  .6060        .051
H17       .406   -.135  .3972        .056
H18       .382   -.005  .6029        .059
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Barlowite
 
Elliott P, Cooper M A, Pring A
 
Mineralogical Magazine 78 (2014) 1755-1762
Barlowite, Cu4FBr(OH)6, a new mineral isostructural with claringbullite:
description and crystal structure
Locality: Great Australia mine, Cloncurry, Queensland, Australia
_database_code_amcsd 0020634
6.6786 6.6786 9.2744 90 90 120 P6_3/mmc
atom      x      y      z  occ   Uiso U(1,1) U(2,2) U(3,3) U(1,2)  U(1,3)  U(2,3)
Cu1      .5      0      0      .01449 .01064  .0100  .0226 .00498 -.00191 -.00382
Cu2  .37107  .7421    .75  .33  .0123  .0113  .0179  .0098  .0090       0       0
Br      2/3    1/3    .75  .95  .0184  .0201  .0201  .0151 .01003       0       0
Cl      2/3    1/3    .75  .09  .0184  .0201  .0201  .0151 .01003       0       0
F         0      0    .75       .0250  .0212  .0212   .033  .0106       0       0
O    .20189 .79811 .90797 .975  .0125  .0108  .0108  .0159  .0054  -.0009   .0009
H     .1225  .8775   .871 .975   .044
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Maxwellite
Download hom/maxwellite.pdf
Cooper M A, Hawthorne F C
 
Neues Jahrbuch fur Mineralogie, Monatshefte 1995 (1995) 97-104
The crystal structure of maxwellite
Locality: Squaw Creek, Catron County, New Mexico, USA
_database_code_amcsd 0014873
6.667 8.781 7.134 90 114.50 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)
Na       0 .6703   .25  .54  .0129  .0095  .0268      0  .0019      0
Ca       0 .6703   .25  .37  .0129  .0095  .0268      0  .0019      0
Fe       0     0     0 .402  .0089  .0108  .0131  .0000  .0028 -.0020
Al       0     0     0 .233  .0089  .0108  .0131  .0000  .0028 -.0020
Ti       0     0     0 .140  .0089  .0108  .0131  .0000  .0028 -.0020
Mg       0     0     0 .226  .0089  .0108  .0131  .0000  .0028 -.0020
As       0 .3172   .25       .0076  .0096  .0073      0  .0024      0
O1   .1883 .4343 .4176       .0122  .0220  .0147 -.0042  .0021 -.0043
O2   .1069 .2094 .1178       .0137  .0160  .0163 -.0001  .0079 -.0045
F        0 .9274   .25  .74  .0160  .0143  .0150      0  .0054      0
OH       0 .9274   .25  .26  .0160  .0143  .0150      0  .0054      0
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Total number of retrieved datasets: 94
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