American Mineralogist Crystal Structure Database

13 matching records for this search.

Whitlockite
Download hom/whitlockite.pdf
Calvo C, Gopal R
Download am/vol60/AM60_120.pdf
American Mineralogist 60 (1975) 120-133
The crystal structure of whitlockite from the Palermo quarry
_database_code_amcsd 0000445
10.330 10.330 37.103 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)
Mg        0     0     0 .587       .0059  .0059  .0080  .0030      0      0
Fe        0     0     0 .413       .0059  .0059  .0080  .0030      0      0
Ca1   .2794 .1457 .5664            .0091  .0036  .0105  .0051 -.0004 -.0009
Ca2   .3871 .1794 .7687            .0095  .0075  .0102  .0042 -.0020 -.0007
Ca3   .2887 .1545 .6737            .0358  .0176  .0182  .0206 -.0119 -.0086
Ca4       0     0 .8125 .095 .019
P1    .3166 .1426 .8652            .0090  .0079  .0090  .0053  .0006 -.0001
P2    .3501 .1570 .9683            .0067  .0073  .0076  .0032  .0006  .0003
P3        0     0 .7547 .810 .010
P4        0     0 .7344 .190 .002
O1    .2728 .0910 .8261            .0230  .0220  .0115  .0138  .0011  .0009
O2    .2456 .2317 .8788            .0170  .0190  .0194  .0147  .0027  .0016
O3    .2729 .0014 .8874            .0110  .0060  .0117  .0023 -.0026  .0017
O4    .4889 .2417 .8698            .0070  .0080  .0225  .0032 -.0008  .0011
O5    .3991 .0475 .9550            .0110  .0160  .0129  .0095 -.0012  .0003
O6    .4158 .4034 .9476            .0120  .0080  .0205  .0022  .0030  .0044
O7    .1779 .0783 .9642            .0060  .0100  .0157  .0034  .0017  .0020
O8    .4013 .1951 .0080            .0230  .0160  .0087  .0122 -.0015  .0006
O9        0     0 .7982 .810 .038
O10  -.0192 .1309 .7422 .809 .012
O11       0     0 .6934 .190 .019
O12  -.0001 .1374 .7499 .191 .012
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Whitlockite
Download hom/whitlockite.pdf
Hughes J M, Jolliff B L, Rakovan J
Download am/vol93/AM93_1300.pdf
American Mineralogist 93 (2008) 1300-1305
The crystal chemistry of whitlockite and merrillite and the dehydrogenation of whitlockite to merrillite
Locality: Palermo Mine, North Groton, Grafton County, New Hampshire
_database_code_amcsd 0004622
10.3612 10.3612 37.096 90 90 120 R3c
atom       x      y      z  occ   Uiso
Mg         0      0      0 .571  .0089
Fe         0      0      0 .429  .0089
CaB1  .27895 .14521 .56616      .01015
CaB2  .38756 .17949 .76821      .01128
CaB   .28589 .15301 .67340      .02297
PB1   .31608 .14232 .86487      .00908
PB2   .34973 .15633 .96794      .00909
OIB1   .2719  .0913 .82566       .0199
OIIB1 .24554 .23150 .87850       .0154
OIIB3 .27315 .00089 .88698       .0118
OIIB5 .48750 .24141 .86869       .0139
OIIB2 .39897 .04698 .95475       .0138
OIIB4 .41720 .30286 .94715       .0170
OIIB6 .17844 .07904 .96333       .0121
OIB2   .3989 .19368 .00765       .0174
OHIA       0      0  .7974 .693   .034
PA         0      0 .75472 .725  .0128
OIIA  -.0230  .1290  .7409  .57  .0111
CaIIA      0      0  .8111 .181   .038
PA'        0      0 .73290 .275  .0048
OIA'       0      0  .6923 .307   .011
OIIA' -.0068  .1359  .7484  .43  .0115
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Whitlockite
Download hom/whitlockite.pdf
Hughes J M, Jolliff B L, Rakovan J
Download am/vol93/AM93_1300.pdf
American Mineralogist 93 (2008) 1300-1305
The crystal chemistry of whitlockite and merrillite and the
dehydrogenation of whitlockite to merrillite
Locality: Tip Top Pegmatite, Custer County, South Dakota
_database_code_amcsd 0004623
10.3477 10.3477 37.077 90 90 120 R3c
atom        x      y      z  occ   Uiso
CaIIB1 .28086 .14684 .56524      .01064
CaIIB2 .38857 .18041 .76783      .01180
CaIB   .29316 .15677 .67249      .02103
CaIIA'      0      0   .804 .061    .16
Mg          0      0      0 .986  .0092
Fe          0      0      0 .014  .0092
PB1    .31789 .14369 .86415      .00928
PB2    .35105 .15782 .96743      .00905
OIB1   .27590 .09227 .82502       .0176
OIIB1  .24752 .23409 .87751       .0153
OIIB3  .27268 .00219 .88649       .0119
OIIB5  .48953 .24215 .86839       .0127
OIIB2  .39930 .04767 .95395       .0141
OIIB4  .41485 .30319 .94625       .0158
OIIB6  .17944 .07920 .96426       .0110
OIB2   .40594 .19802 .00678       .0145
OHIA        0      0 .79603 .890  .0281
PA          0      0 .75338 .961  .0137
OIIA   -.0254  .1266  .7394  .66  .0115
PA'         0      0  .7306 .039   .000
OIA'        0      0  .6900 .110   .035
OIIA'  -.0111  .1350  .7463  .34  .0138
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Whitlockite
Download hom/whitlockite.pdf
Hughes J M, Jolliff B L, Rakovan J
Download am/vol93/AM93_1300.pdf
American Mineralogist 93 (2008) 1300-1305
The crystal chemistry of whitlockite and merrillite and the
dehydrogenation of whitlockite to merrillite
Locality: synthetic
Note: Standard temperature and pressure
_database_code_amcsd 0004624
10.3571 10.3571 37.138 90 90 120 R3c
atom         x      y      z  occ   Uiso
CaIIB1  .28103 .14681 .56524      .01046
CaIIB2  .38774 .18010 .76772      .01083
CaIB    .29481 .15772 .67220      .02000
CaIIA'       0      0   .785 .060    .21
Mg           0      0      0 .921  .0086
Fe           0      0      0 .079  .0086
PB1     .31784 .14377 .86425      .00902
PB2     .35115 .15823 .96727      .00883
OIB1    .27767 .09381 .82512       .0179
OIIB1   .24695 .23366 .87756       .0145
OIIB3   .27216 .00147 .88632       .0118
OIIB5   .48960 .24229 .86891       .0146
OIIB2   .39967 .04862 .95375       .0141
OIIB4   .41517 .30397 .94640       .0158
OIIB6   .17978 .07952 .96382       .0126
OIB2    .40528 .19756 .00669       .0149
OHIA         0      0 .79590 .870  .0259
PA           0      0 .75349 .943  .0112
PA'          0      0  .7305 .057   .001
OIA'         0      0  .6889 .130   .049
OIIA'  -.02053 .12951 .74144       .0172
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Whitlockite
Download hom/whitlockite.pdf
Hughes J M, Jolliff B L, Rakovan J
Download am/vol93/AM93_1300.pdf
American Mineralogist 93 (2008) 1300-1305
The crystal chemistry of whitlockite and merrillite and the
dehydrogenation of whitlockite to merrillite
Locality: synthetic
Note: Heated at 500 degrees C
_database_code_amcsd 0004625
10.3597 10.3597 37.161 90 90 120 R3c
atom        x      y      z  occ   Uiso
CaIIB1 .28105 .14678 .56529      .01021
CaIIB2 .38763 .18007 .76769      .01061
CaIB   .29466 .15765 .67217      .02021
CaIIA'      0      0   .794 .036    .09
Mg          0      0      0 .916  .0080
Fe          0      0      0 .084  .0080
PB1    .31784 .14377 .86430      .00866
PB2    .35111 .15826 .96727      .00865
OIB1   .27761 .09418 .82513       .0180
OIIB1  .24689 .23367 .87760       .0143
OIIB3  .27196 .00130 .88626       .0116
OIIB5  .48942 .24224 .86896       .0146
OIIB2  .39968 .04875 .95375       .0139
OIIB4  .41539 .30422 .94649       .0157
OIIB6  .17993 .07962 .96367       .0129
OIB2   .40458 .19726 .00667       .0149
OHIA        0      0 .79602 .831  .0261
PA          0      0 .75359 .926  .0111
PA'         0      0  .7308 .074   .002
OIA'        0      0  .6889 .169   .048
OIIA'  -.0200  .1305 .74108  .76  .0105
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Whitlockite
Download hom/whitlockite.pdf
Tait K T, Barkley M C, Thompson R M, Origlieri M J, Evans S H, Prewitt C T, Yang H
 
The Canadian Mineralogist 49 (2011) 1065-1078
Bobdownsite, a new mineral species from Big Fish River, Yukon, Canada,
and its structural relationship with whitlockite-type compounds
Locality: Palermo #1 quarry, New Hampshire, USA
_database_code_amcsd 0018920
10.3590 10.3590 37.0857 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)
Ca1   .29278 .15662  .67220     .02062 .03638 .01881 .01595 .02075 -.01259 -.00863
Ca2   .28035 .14623  .56520     .00930 .01040 .00952 .00875 .00556 -.00041 -.00112
Ca3   .38769 .18008  .76765     .00975 .01074 .00889 .00949 .00482 -.00238 -.00091
Mg         0      0 -.00028 .62 .00842 .00824 .00824 .00880 .00412       0       0
Fe         0      0 -.00028 .35 .00842 .00824 .00824 .00880 .00412       0       0
Mn         0      0 -.00028 .02 .00842 .00824 .00824 .00880 .00412       0       0
Al         0      0 -.00028 .02 .00842 .00824 .00824 .00880 .00412       0       0
P1A        0      0  .75326 .85 .01108 .00742 .00742 .01842 .00371       0       0
P1B        0      0  .73176 .15 .00001 .00001 .00001 .00001 .00000       0       0
P2    .31690 .14343  .86428     .00802 .00854 .00890 .00737 .00493  .00116  .00122
P3    .35083 .15788  .96718     .00818 .00864 .00901 .00704 .00453  .00001  .00041
O1    .27579 .09357  .82513     .01713 .02506 .02073 .00765 .01299  .00020 -.00054
O2    .24620 .23279  .87771     .01379 .01576 .01741 .01485 .01328  .00271  .00169
O3    .27237 .00161  .88627     .01107 .01098 .00806 .01155 .00280  .00214  .00168
O4    .48768 .24153  .86884     .01190 .00960 .00745 .01702 .00306  .00308  .00117
O5    .40292 .19613  .00664     .01408 .02107 .01642 .00747 .01140 -.00222 -.00219
O6    .39991 .04894  .95358     .01285 .01482 .01564 .01260 .01099 -.00076 -.00297
O7    .41667 .30451  .94644     .01458 .01473 .01139 .01331 .00330  .00211  .00459
O8    .17933 .07942  .96326     .01118 .00748 .00978 .01400 .00260  .00045 -.00039
OH9        0      0  .79758 .85 .03592 .03017 .03017 .04742 .01508       0       0
OH9B       0      0  .68932 .15 .02042 .01484 .01484 .03158 .00742       0       0
O10  -.01931 .12946  .74202     .01738 .01831 .00950 .02690 .00887  .00857  .00398
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Whitlockite
Download hom/whitlockite.pdf
Kostiner E, Rea J R
Download http://scripts.iucr.org/cgi-bin/openurl?genre=article&issn=0108-7681&volume=32&spage=250
Acta Crystallographica B32 (1976) 250-253
The crystal structure of manganese-whitlockite, Ca18Mn2H2(PO4)14
Locality: synthetic
_database_code_amcsd 0009550
10.438 10.438 37.150 90 90 120 R3c
atom      x     y      z B(1,1) B(2,2) B(3,3) B(1,2)  B(1,3)  B(2,3)
Mn        0     0      0 .00208 .00208 .00013 .00104       0       0
Ca1   .2954 .1585 .67216 .00871 .00455 .00025 .00504 -.00072 -.00050
Ca2   .2813 .1464 .56572 .00229 .00232 .00014 .00122 -.00002 -.00004
Ca3   .3874 .1798 .76784 .00278 .00211 .00014 .00128 -.00013 -.00005
P1        0     0 .75426 .00263 .00263 .00038 .00131       0       0
P2    .3166 .1431 .86498 .00208 .00186 .00014 .00116  .00001  .00002
P3    .3524 .1590 .96737 .00180 .00208 .00012 .00082  .00002  .00004
O1    .2798 .0955  .8259 .00495 .00443 .00016 .00278  .00009  .00010
O2    .2449 .2318  .8783 .00428 .00413 .00024 .00315  .00014  .00003
O3    .2708 .0006  .8868 .00287 .00208 .00014 .00110  .00014  .00020
O4    .4868 .2415  .8711 .00223 .00174 .00027 .00079  .00016  .00002
O5    .4017 .1953  .0075 .00492 .00321 .00014 .00211 -.00032 -.00008
O6    .4020 .0512  .9542 .00348 .00394 .00018 .00257 -.00005 -.00002
O7    .4174 .3063  .9473 .00403 .00272 .00015 .00085  .00017  .00020
O8    .1817 .0802  .9629 .00195 .00253 .00021 .00091 -.00003 -.00011
OH9       0     0  .7972 .00862 .00862 .00033 .00431       0       0
O10  -.0182 .1303  .7425 .00410 .00247 .00040 .00226  .00046  .00029
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Whitlockite
Download hom/whitlockite.pdf
Tsirlin A A, Dikarev E V, Shpanchenko R V, Antipov E V
Download http://scripts.iucr.org/cgi-bin/openurl?genre=article&issn=0108-2701&volume=62&spage=13
Acta Crystallographica C62 (2006) i13-i15
A new whitlockite, Ca8.42Na1.16V(PO4)7
Locality: synthetic
_database_code_amcsd 0010333
10.3273 10.3273 37.098 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)
Ca1  .47745 .94303 .366928 .936 .00863 .00882 .00833  .0090 .00449  .00078  .00014
Ca2  .20426 .82509 .499885 .936 .00806 .00893 .00759 .00776 .00422  .00085 -.00043
Ca3  .79266 .60531 .426576 .936 .00783  .0059  .0109  .0074 .00476 -.00024  .00287
Na1       0      0  .45676  .29  .0116  .0122  .0122  .0105  .0061       0       0
Na2  .79266 .60531 .426576  .29 .00783  .0059  .0109  .0074 .00476 -.00024  .00287
V       1/3    2/3 .435576      .00602 .00558 .00558  .0069 .00279       0       0
P1      2/3    1/3  .36911      .00679  .0055  .0055  .0094 .00274       0       0
P2   .48571 .47541 .465697      .00599  .0062  .0061  .0064 .00367   .0001  .00009
P3   .17400 .86029 .403712      .00643  .0060  .0063  .0072 .00322  .00003  .00021
O1      2/3    1/3  .41030       .0115  .0124  .0124  .0096  .0062       0       0
O2   .42872 .83736  .47201       .0096  .0070  .0070  .0137  .0028   .0006   .0019
O3   .51579 .47258  .42569       .0087  .0091  .0094  .0072  .0043   .0002  -.0001
O4   .27556 .99779  .38046       .0085  .0103  .0089  .0071  .0054   .0008   .0017
O5   .24821 .75839  .40139       .0103  .0086  .0071  .0162  .0048   .0001  -.0004
O6   .01562 .76711  .38913       .0120  .0066  .0143  .0128  .0033  -.0022   .0013
O7   .63333 .55003  .48613       .0120  .0091  .0147  .0106  .0048  -.0031  -.0008
O8   .52275 .32709  .35553       .0140  .0091  .0129  .0214  .0066  -.0046  -.0049
O9   .17915 .91481  .44209       .0138  .0145  .0162  .0084  .0059   .0004  -.0006
O10  .37735 .31579  .47842       .0106  .0126  .0080  .0105  .0045   .0018   .0001
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Whitlockite
Download hom/whitlockite.pdf
Gopal R, Calvo C, Ito J, Sabine W K
 
Canadian Journal of Chemistry 52 (1974) 1155-1164
Crystal structure of synthetic Mg-whitlockite, Ca18Mg2H2(PO4)14
Locality: synthetic
_database_code_amcsd 0012160
10.350 10.350 37.085 90 90 120 R3c
atom        x     y     z U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
CaIB    .2951 .1580 .6720  .0251  .0147  .0141  .0145 -.0098 -.0070
CaIIB1  .2810 .1468 .5648  .0089  .0084  .0078  .0044 -.0010 -.0013
CaIIB2  .3880 .1800 .7676  .0091  .0079  .0081  .0040 -.0018  .0002
Mg          0     0     0  .0068  .0068  .0080  .0034      0      0
PA          0     0 .7531  .0079  .0079  .0113 .00395      0      0
PB1     .3180 .1433 .8641  .0070  .0062  .0061  .0032  .0003  .0000
PB2     .3511 .1578 .9674  .0056  .0055  .0055  .0019  .0006  .0011
OHIA        0     0 .7957   .031   .031   .008  .0155      0      0
OIIA   -.0219 .1290 .7407   .017   .009   .018   .009   .007   .005
OIB1    .2758 .0910 .8250   .017   .016   .006   .009   .001  -.001
OIIB1   .2477 .2334 .8773   .012   .011   .011   .009   .000  -.001
OIIB3   .2736 .0025 .8866   .011   .008   .008   .004  -.000   .001
OIIB5   .4892 .2421 .8685   .005   .010   .014   .005   .004   .002
OIB2    .4063 .1980 .0065   .012   .011   .006   .005  -.002  -.001
OIIB2   .3994 .0477 .9539   .007   .014   .009   .007   .000   .000
OIIB4   .4151 .3037 .9460   .013   .010   .011   .003   .000   .002
OIIB6   .1781 .0782 .9643   .010   .012   .008   .008  -.000  -.001
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Whitlockite
Download hom/whitlockite.pdf
Schroeder L W, Dickens B, Brown W E
 
Journal of Solid State Chemistry 22 (1977) 253-262
Crystallographic studies of the role of Mg as a stabilizing impurity in
beta-Ca3(PO4)2. II. Refinement of Mg-containing beta-Ca3(PO4)2
Locality: synthetic
Sample: x = 0.11 Mg
Note: changed sign of O3(y) to match bond distances
_database_code_amcsd 0013351
10.401 10.401 37.316 90 90 120 R3c
atom      x      y      z  occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Ca1  -.2749 -.1423  .1666       .0084  .0084  .0093 -.0012 -.0001  .0046
Ca2  -.3833 -.1772 -.0339       .0094  .0076  .0086 -.0002 -.0016  .0037
Ca3  -.2737 -.1483  .0604       .0407  .0171  .0134 -.0076 -.0098  .0210
CaM4      0      0 -.0804 .305  .0117  .0117  .0186      0      0  .0059
MgM4      0      0 -.0804 .195  .0117  .0117  .0186      0      0  .0059
CaM5      0      0 -.2653 .810  .0168  .0168  .0101      0      0  .0084
MgM5      0      0 -.2653 .190  .0168  .0168  .0101      0      0  .0084
P1        0      0      0       .0069  .0069  .0199      0      0  .0035
P2   -.3124 -.1379 -.1312       .0104  .0113  .0088  .0012  .0015  .0074
P3   -.3457 -.1529 -.2334       .0063  .0070  .0067  .0003 -.0004  .0030
O1   -.2673 -.0863 -.0922       .0481  .0378  .0081  .0011  .0014  .0319
O2   -.2383 -.2240 -.1445       .0368  .0362  .0150  .0064  .0080  .0324
O3   -.2745  .0038 -.1525       .0107  .0094  .0085  .0008  .0010  .0030
O4   -.4817 -.2394 -.1356       .0138  .0075  .0415  .0014  .0019  .0038
O5   -.3997 -.0468 -.2211       .0139  .0184  .0102 -.0030 -.0022  .0120
O6   -.4227 -.3038 -.2146       .0207  .0106  .0137  .0051  .0032  .0029
O7   -.1787 -.0786 -.2251       .0070  .0097  .0242 -.0030 -.0039  .0042
O8   -.3748 -.1785 -.2736       .0255  .0201  .0069 -.0009 -.0006  .0155
O9    .0061 -.1363 -.0128       .0179  .0104  .0512  .0000  .0149  .0083
O10       0      0  .0407       .0286  .0286   .020      0      0  .0143
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Whitlockite
Download hom/whitlockite.pdf
Schroeder L W, Dickens B, Brown W E
 
Journal of Solid State Chemistry 22 (1977) 253-262
Crystallographic studies of the role of Mg as a stabilizing impurity in
beta-Ca3(PO4)2. II. Refinement of Mg-containing beta-Ca3(PO4)2
Locality: synthetic
Sample: x = 0.29 Mg
_database_code_amcsd 0013352
10.337 10.337 37.068 90 90 120 R3c
atom      x      y      z occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Ca1  -.2730 -.1420  .1665      .0075  .0076  .0070 -.0011 -.0003  .0041
Ca2  -.3840 -.1769 -.0348      .0087  .0066  .0075 -.0005 -.0024  .0034
Ca3  -.2738 -.1480  .0595      .0307  .0149  .0140 -.0079 -.0103  .0174
CaM4      0      0 -.0780  .5  .0127  .0127  .0134      0      0  .0064
MgM5      0      0 -.2652      .0042  .0042  .0044      0      0  .0021
P1        0      0      0      .0056  .0056  .0120      0      0  .0028
P2   -.3133 -.1389 -.1310      .0073  .0075  .0059  .0008  .0009  .0046
P3   -.3439 -.1514 -.2347      .0048  .0059  .0055  .0002  .0001  .0024
O1   -.2606 -.0820 -.0924      .0289  .0215  .0069 -.0008 -.0017  .0162
O2   -.2430 -.2287 -.1450      .0206  .0201  .0137  .0036  .0058  .0169
O3   -.2766 -.0002 -.1537      .0081  .0071  .0075  .0017  .0004  .0025
O4   -.4857 -.2404 -.1333      .0089  .0074  .0150  .0015  .0045  .0034
O5   -.3964 -.0434 -.2222      .0107  .0153  .0100 -.0034 -.0019  .0095
O6   -.4200 -.3004 -.2145      .0127  .0090  .0114  .0041  .0020  .0013
O7   -.1741 -.0767 -.2279      .0048  .0084  .0085 -.0003 -.0002  .0033
O8   -.3789 -.1821 -.2748      .0112  .0117  .0058 -.0012 -.0015  .0056
O9    .0047 -.1378 -.0135      .0145  .0082  .0371 -.0003  .0102  .0068
O10       0      0  .0414      .0131  .0131  .0141      0      0  .0066
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Whitlockite
Download hom/whitlockite.pdf
Gopal R, Calvo C
 
Nature Physical Science 237 (1972) 30-32
Structural relationship of whitlockite and beta-Ca3(PO4)2
Locality: Palermo Quarry
Sample: Heated
_database_code_amcsd 0014685
10.324 10.324 37.103 90 90 120 R3c
atom        x     y      z  occ  Uiso
CaIB    .2751 .1477 .67461      .0127
CaIIB1  .2752 .1437 .56771      .0061
CaIIB2  .3804 .1757 .76879      .0075
CaIIA       0     0  .8119 .267  .013
Fe          0     0      0   .2 .0240
Mg          0     0      0   .8 .0240
PA          0     0  .7328       .009
PB1     .3142 .1400 .86505      .0064
PB2     .3432 .1526 .96910      .0058
OIB1    .2665 .0860  .8265       .013
OIIB1   .2479 .2325  .8796       .013
OIIB3   .2773 .0116  .8880       .006
OIIB5   .4877 .2412  .8678       .010
OIB2    .3782 .1832  .0091       .010
OIIB2   .3962 .0444  .9564       .009
OIIB4   .4180 .3018  .9488       .014
OIIB6   .1726 .0762  .9625       .009
OIA         0     0  .6912       .010
OIIA   -.0082 .1367  .7463       .017
Download AMC data (View Text File)
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Whitlockite
Download hom/whitlockite.pdf
Gopal R, Calvo C
 
Nature Physical Science 237 (1972) 30-32
Structural relationship of whitlockite and beta-Ca3(PO4)2
Locality: Palermo Quarry
Sample: Unheated, T = 293 K, hexagonal cell
Note: CaIIB1(z) changed
_database_code_amcsd 0014686
10.330 10.330 37.103 90 90 120 R3c
atom        x     y      z  occ  Uiso
CaIB    .2884 .1541 .67330      .0249
CaIIB1  .2593 .1455 .56593      .0074
CaIIB2  .3871 .1794 .76822      .0081
CaIIA       0     0  .8119 .083  .026
Mg          0     0      0   .8 .0125
Fe          0     0      0   .2 .0125
PA1         0     0  .7328 .167  .003
PA2         0     0  .7542 .833 .0102
PB1     .3162 .1423 .86472      .0075
PB2     .3497 .1567 .96786      .0065
OIB1    .2722 .0905  .8256       .015
OIIB1   .2456 .2316  .8784       .014
OIIB3   .2734 .0015  .8869       .010
OIIB5   .4885 .2419  .8695       .008
OIB2    .4012 .1952  .0073       .014
OIIB2   .3993 .0478  .9544       .012
OIIB4   .4160 .3036  .9469       .012
OIIB6   .1780 .0781  .9639       .008
OIA1        0     0  .6914  .17  .030
OIA2        0     0  .7976  .83  .009
OIIA1  -.0169 .1349  .7432  .17  .013
OIIA2  -.0174 .1319  .7428  .83  .025
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Total number of retrieved datasets: 13
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