Hydroxylapatite
Hughes J M, Cameron M, Crowley K D
American Mineralogist 74 (1989) 870-876
Structural variations in natural F, OH, and Cl apatites
Locality: Holly Springs, Georgia, USA
_database_code_amcsd 0001257
9.4166 9.4166 6.8745 90 90 120 P6_3/m
atom x y z occ Biso B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3)
Ca1 2/3 1/3 .00144 .00408 .00408 0.0033 .00204 0 0
Ca2 -.00657 .24706 .25 .00308 .00353 .00417 .00156 0 0
P .36860 .39866 .25 .00223 .00250 0.0034 .00127 0 0
O1 .4850 .3289 .25 0.0036 0.0044 0.0059 .0027 0 0
O2 .4649 .5871 .25 0.0035 0.0031 0.0105 .0016 0 0
O3 .2580 .3435 .0703 0.0050 0.0096 0.0070 .00505 -.0025 -.0041
O(H) 0 0 .1979 .5 0.0030 0.0030 0.012 .0015 0 0
H 0 0 .04 .5 3.3
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Hydroxylapatite
Hughes J M, Cameron M, Mariano A N
American Mineralogist 76 (1991) 1165-1173
Rare-earth-element ordering and structural variations in natural
rare-earth-bearing apatites
sample B from the Oka carbonatite
_database_code_amcsd 0001375
9.4202 9.4202 6.9157 90 90 120 P6_3/m
atom x y z occ Biso
Ca1 2/3 1/3 .0004 .939 1.101
Na1 2/3 1/3 .0004 .010 1.101
Ce1 2/3 1/3 .0004 .051 1.101
Ca2 .99088 .24301 .25 .893 1.000
Ce2 .99088 .24301 .25 .107 1.000
P .36896 .39824 .25 .865 .73
Si .36896 .39824 .25 .135 .73
O1 .4842 .3261 .25 1.08
O2 .4659 .5874 .25 1.35
O3 .2567 .3421 .0708 1.72
F 0 0 .25 .335 1.9
OH 0 0 .304 .332 2.3
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Hydroxylapatite
Wilson R M, Elliot J C, Dowker S E P
American Mineralogist 84 (1999) 1406-1414
Rietveld refinement of the crystallographic structure of human dental
enamel apatites
Sample: H6L, synthetic
_database_code_amcsd 0002281
9.4081 9.4081 6.8887 90 90 120 P6_3/m
atom x y z occ
Ca1 2/3 1/3 .0007
Ca2 .2426 .9904 .25
P .3948 .3657 .25
O1 .3270 .4849 .25
O2 .5791 .4618 .25
O3 .3417 .2578 .0711
Oh 0 0 .1837 .5
H 0 0 .0608 .5
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Hydroxylapatite
Wilson R M, Elliot J C, Dowker S E P
American Mineralogist 84 (1999) 1406-1414
Rietveld refinement of the crystallographic structure of human dental
enamel apatites
Sample: H6G, synthetic
_database_code_amcsd 0002282
9.4394 9.4394 6.8861 90 90 120 P6_3/m
atom x y z occ
Ca1 2/3 1/3 .0021
Ca2 .2478 .9917 .25
P .3995 .3691 .25
O1 .3319 .4862 .25
O2 .5806 .4614 .25
O3 .3437 .2593 .0697
OH 0 0 .1906 .5
H 0 0 .0608 .5
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Hydroxylapatite
Wilson R M, Elliot J C, Dowker S E P
American Mineralogist 84 (1999) 1406-1414
Rietveld refinement of the crystallographic structure of human dental
enamel apatites
Sample: H6M, synthetic
_database_code_amcsd 0002283
9.4172 9.4172 6.8799 90 90 120 P6_3/m
atom x y z occ
Ca1 2/3 1/3 .0017
Ca2 .2467 .9933 .25
P .3979 .3678 .25
O1 .3275 .4844 .25
O2 .5860 .4649 .25
O3 .3424 .2577 .0685
OH 0 0 .1999 .5
H 0 0 .0608 .5
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Hydroxylapatite
Wilson R M, Elliot J C, Dowker S E P
American Mineralogist 84 (1999) 1406-1414
Rietveld refinement of the crystallographic structure of human dental
enamel apatites
Sample: Prep.63b, synthetic
_database_code_amcsd 0002284
9.4232 9.4232 6.8833 90 90 120 P6_3/m
atom x y z occ
Ca1 2/3 1/3 .0014
Ca2 .2469 .9931 .25
P .3984 .3679 .25
O1 .3273 .4848 .25
O2 .5852 .4635 .25
O3 .3415 .2565 .0690
OH 0 0 .1917 .5
H 0 0 .0608 .5
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Hydroxylapatite
Wilson R M, Elliot J C, Dowker S E P
American Mineralogist 84 (1999) 1406-1414
Rietveld refinement of the crystallographic structure of human dental
enamel apatites
Sample: RC1 - enamel
_database_code_amcsd 0002285
9.4623 9.4623 6.8863 90 90 120 P6_3/m
atom x y z occ
Ca1 2/3 1/3 .0014 .97
Na1 2/3 1/3 .0014 .02
Mg1 2/3 1/3 .0014 .01
Ca2 .2450 .9895 .25 .93
Na2 .2450 .9895 .25 .02
Mg2 .2450 .9895 .25 .01
P .3987 .3697 .25 .92
O1 .3317 .4864 .25 .91
O2 .5752 .4555 .25 .95
O3 .3427 .2587 .0734 .89
Oh 0 0 .1880 .48
H 0 0 .0608 .58
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Hydroxylapatite
Wilson R M, Elliot J C, Dowker S E P
American Mineralogist 84 (1999) 1406-1414
Rietveld refinement of the crystallographic structure of human dental
enamel apatites
Sample: RC7 - enamel
_database_code_amcsd 0002286
9.4512 9.4512 6.8803 90 90 120 P6_3/m
atom x y z occ
Ca1 2/3 1/3 .0042 .97
Na1 2/3 1/3 .0042 .02
Mg1 2/3 1/3 .0042 .01
Ca2 .2457 .9896 .25 .93
Na2 .2457 .9896 .25 .02
Mg2 .2457 .9896 .25 .01
P .3982 .3686 .25 .93
O1 .3283 .4859 .25 .89
O2 .5754 .4551 .25
O3 .3359 .2526 .0699 .88
Oh 0 0 .1881 .52
H 0 0 .0608
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Hydroxylapatite
Wilson R M, Elliot J C, Dowker S E P
American Mineralogist 84 (1999) 1406-1414
Rietveld refinement of the crystallographic structure of human dental
enamel apatites
Sample: RC8 - enamel
_database_code_amcsd 0002287
9.4343 9.4343 6.8681 90 90 120 P6_3/m
atom x y z occ
Ca1 2/3 1/3 .0024 .97
Na1 2/3 1/3 .0024 .02
Mg1 2/3 1/3 .0024 .01
Ca2 .2442 .9880 .25 .92
Na2 .2442 .9880 .25 .02
Mg2 .2442 .9880 .25 .01
P .3975 .3668 .25 .87
O1 .3254 .4863 .25 .91
O2 .5684 .4542 .25
O3 .3445 .2604 .0697 .94
Oh 0 0 .1747 .57
H 0 0 .0608 .23
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Hydroxylapatite
Wilson R M, Elliot J C, Dowker S E P
American Mineralogist 84 (1999) 1406-1414
Rietveld refinement of the crystallographic structure of human dental
enamel apatites
Sample: RE1 - enamel
_database_code_amcsd 0002288
9.4564 9.4564 6.8821 90 90 120 P6_3/m
atom x y z occ
Ca1 2/3 1/3 .0041 .97
Na1 2/3 1/3 .0041 .02
Mg1 2/3 1/3 .0041 .01
Ca2 .2437 .9888 .25 .93
Na2 .2437 .9888 .25 .02
P .3969 .3669 .25 .93
O1 .3317 .4902 .25 .87
O2 .5739 .4562 .25 .98
O3 .3398 .2567 .0693 .87
Oh 0 0 .1857 .52
H 0 0 .0608 .88
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Hydroxylapatite
Wilson R M, Elliot J C, Dowker S E P
American Mineralogist 84 (1999) 1406-1414
Rietveld refinement of the crystallographic structure of human dental
enamel apatites
Sample: RE2 - enamel
_database_code_amcsd 0002289
9.4598 9.4598 6.8865 90 90 120 P6_3/m
atom x y z occ
Ca1 2/3 1/3 .0024 .97
Na1 2/3 1/3 .0024 .02
Mg1 2/3 1/3 .0024 .01
Ca2 .2452 .9905 .25 .93
Na2 .2452 .9905 .25 .02
P .3977 .3696 .25 .93
O1 .3327 .4875 .25 .89
O2 .5779 .4602 .25
O3 .3364 .2532 .0716 .85
Oh 0 0 .1881 .48
H 0 0 .0608 .79
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Hydroxylapatite
Wilson R M, Elliot J C, Dowker S E P
American Mineralogist 84 (1999) 1406-1414
Rietveld refinement of the crystallographic structure of human dental
enamel apatites
Sample: RFP - enamel
_database_code_amcsd 0002290
9.4592 9.4592 6.8816 90 90 120 P6_3/m
atom x y z occ
Ca1 2/3 1/3 .0007 .97
Na1 2/3 1/3 .0007 .02
Mg1 2/3 1/3 .0007 .01
Ca2 .2463 .9893 .25 .92
Na2 .2463 .9893 .25 .02
P .3998 .3688 .25 .91
O1 .3286 .4869 .25 .91
O2 .5772 .4558 .25 .95
O3 .3444 .2599 .0716 .92
Oh 0 0 .1748 .55
H 0 0 .0608 .62
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Hydroxylapatite
Wilson R M, Elliot J C, Dowker S E P
American Mineralogist 84 (1999) 1406-1414
Rietveld refinement of the crystallographic structure of human dental
enamel apatites
Sample: RFB - enamel
_database_code_amcsd 0002291
9.4586 9.4586 6.8811 90 90 120 P6_3/m
atom x y z occ
Ca1 2/3 1/3 .0026 .97
Na1 2/3 1/3 .0026 .02
Mg1 2/3 1/3 .0026 .01
Ca2 .2460 .9899 .25 .94
Na2 .2460 .9899 .25 .02
P .3991 .3694 .25 .95
O1 .3337 .4875 .25 .91
O2 .5804 .4600 .25 .97
O3 .3414 .2579 .0704 .90
Oh 0 0 .1803 .50
H 0 0 .0608 .89
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Hydroxylapatite
Wilson R M, Elliot J C, Dowker S E P
American Mineralogist 84 (1999) 1406-1414
Rietveld refinement of the crystallographic structure of human dental
enamel apatites
Sample: RGP - enamel
_database_code_amcsd 0002292
9.4554 9.4554 6.8835 90 90 120 P6_3/m
atom x y z occ
Ca1 2/3 1/3 .0026 .97
Na1 2/3 1/3 .0026 .02
Mg1 2/3 1/3 .0026 .01
Ca2 .2471 .9909 .25 .94
Na2 .2471 .9909 .25 .02
P .3996 .3692 .25 .94
O1 .3311 .4857 .25 .93
O2 .5805 .4599 .25 .98
O3 .3408 .2577 .0718 .91
Oh 0 0 .1818 .53
H 0 0 .0608 .81
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Hydroxylapatite
Wilson R M, Elliot J C, Dowker S E P
American Mineralogist 84 (1999) 1406-1414
Rietveld refinement of the crystallographic structure of human dental
enamel apatites
Sample: RGB - enamel
_database_code_amcsd 0002293
9.4506 9.4506 6.8780 90 90 120 P6_3/m
atom x y z occ
Ca1 2/3 1/3 .0021 .97
Na1 2/3 1/3 .0021 .02
Mg1 2/3 1/3 .0021 .01
Ca2 .2464 .9907 .25 .94
Na2 .2464 .9907 .25 .02
Mg2 .2464 .9907 .25 .01
P .3992 .3692 .25 .95
O1 .3322 .4864 .25 .94
O2 .5802 .4608 .25 .97
O3 .3399 .2565 .0697 .92
Oh 0 0 .1851 .51
H 0 0 .0608
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Hydroxylapatite
Wilson R M, Elliot J C, Dowker S E P
American Mineralogist 84 (1999) 1406-1414
Rietveld refinement of the crystallographic structure of human dental
enamel apatites
Sample: RHP - enamel
_database_code_amcsd 0002294
9.4586 9.4586 6.8809 90 90 120 P6_3/m
atom x y z occ
Ca1 2/3 1/3 .0019 .97
Na1 2/3 1/3 .0019 .02
Mg1 2/3 1/3 .0019 .01
Ca2 .2470 .9912 .25 .93
Na2 .2470 .9912 .25 .02
P .3999 .3691 .25 .92
O1 .3299 .4865 .25 .93
O2 .5781 .4568 .25 .96
O3 .3431 .2590 .0713 .92
Oh 0 0 .1785 .83
H 0 0 .0608 .73
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Hydroxylapatite
Wilson R M, Elliot J C, Dowker S E P
American Mineralogist 84 (1999) 1406-1414
Rietveld refinement of the crystallographic structure of human dental
enamel apatites
Sample: RHB - enamel
_database_code_amcsd 0002295
9.4616 9.4616 6.8819 90 90 120 P6_3/m
atom x y z occ
Ca1 2/3 1/3 .0015 .97
Na1 2/3 1/3 .0015 .02
Mg1 2/3 1/3 .0015 .01
Ca2 .2476 .9914 .25 .93
Na2 .2476 .9914 .25 .02
P .3999 .3693 .25 .95
O1 .3301 .4847 .25 .94
O2 .5796 .4590 .25 .96
O3 .3436 .2592 .0706 .93
Oh 0 0 .1771 .54
H 0 0 .0608 .55
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Hydroxylapatite
Wilson R M, Elliot J C, Dowker S E P
American Mineralogist 84 (1999) 1406-1414
Rietveld refinement of the crystallographic structure of human dental
enamel apatites
Sample: RQ1 - enamel
_database_code_amcsd 0002296
9.4584 9.4584 6.8808 90 90 120 P6_3/m
atom x y z occ
Ca1 2/3 1/3 .0019 .97
Na1 2/3 1/3 .0019 .02
Mg1 2/3 1/3 .0019 .01
Ca2 .2448 .9879 .25 .92
Na2 .2448 .9879 .25 .02
P .4025 .3693 .25 .92
O1 .3310 .4880 .25 .91
O2 .5821 .4574 .25 .96
O3 .3437 .2611 .0737 .91
Oh 0 0 .1817 .51
H 0 0 .0608
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Hydroxylapatite
Fleet M E, Liu X, King P L
American Mineralogist 89 (2004) 1422-1432
Accommodation of the carbonate ion in apatite: An FTIR and X-ray structure study
of crystals synthesized at 2-4 GPa
Sample: xt372
_database_code_amcsd 0003640
9.4234 9.4234 6.8801 90 90 120 P6_3/m
atom x y z occ Uiso
Ca1 2/3 1/3 .0017 .0148
Ca2 .99304 .24700 .25 .0137
P .3688 .3988 .25 .976 .0101
O1 .4845 .3289 .25 .0150
O2 .4649 .5866 .25 .0200
O3 .2580 .3432 .0714 .988 .0240
O4 0 0 .1950 .5 .023
H 0 0 .053 .72 .023
OB3 .36 .43 .47 .014 .025
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Hydroxylapatite
Fleet M E, Liu X, King P L
American Mineralogist 89 (2004) 1422-1432
Accommodation of the carbonate ion in apatite: An FTIR and X-ray structure study
of crystals synthesized at 2-4 GPa
Sample: xt374
_database_code_amcsd 0003641
9.4468 9.4468 6.8806 90 90 120 P6_3/m
atom x y z occ Uiso
Ca1 2/3 1/3 .0018 .0156
Ca2 .99268 .24830 .25 .0158
P .3689 .3993 .25 .0130
O1 .4845 .3287 .25 .0151
O2 .4649 .5862 .25 .0234
O3 .2587 .3435 .0710 .0285
O4 0 0 .1949 .5 .035
H 0 0 .53 .65 .035
C 0 0 0 .01 .025
OA12 .944 .126 .527 .012 .025
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Hydroxylapatite
Lee Y J, Stephens P W, Tang Y, Li W, Phillips B L, Parise J B, Reeder R J
American Mineralogist 94 (2009) 666-675
Arsenate substitution in hydroxylapatite: Structural characterization of the
Ca5(PxAs1-xO4)3OH solid solution
Sample: As0
Locality: synthetic
_database_code_amcsd 0004924
9.4212 9.4212 6.8927 90 90 120 P6_3/m
atom x y z occ Biso
Ca1 1/3 2/3 .00097 .542
Ca2 .24642 .99283 .25 .542
P .39717 .36792 .25 .542
O1 .32694 .48259 .25 .542
O2 .58687 .46621 .25 .542
O3 .34163 .25520 .06978 .542
OH4 0 0 .1978 .5 .542
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Hydroxylapatite
Lee Y J, Stephens P W, Tang Y, Li W, Phillips B L, Parise J B, Reeder R J
American Mineralogist 94 (2009) 666-675
Arsenate substitution in hydroxylapatite: Structural characterization of the
Ca5(PxAs1-xO4)3OH solid solution
Sample: As11
Locality: synthetic
_database_code_amcsd 0004925
9.4655 9.4655 6.9068 90 90 120 P6_3/m
atom x y z occ Biso
Ca1 1/3 2/3 .00130 .744
Ca2 .24660 .99367 .25 .744
As .39655 .36850 .25 .1101 .744
P .39655 .36850 .25 .8899 .744
O1 .32514 .48279 .25 .744
O2 .58587 .46366 .25 .744
O3 .34162 .25584 .06850 .744
OH4 0 0 .6939 .5 .744
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Hydroxylapatite
Lee Y J, Stephens P W, Tang Y, Li W, Phillips B L, Parise J B, Reeder R J
American Mineralogist 94 (2009) 666-675
Arsenate substitution in hydroxylapatite: Structural characterization of the
Ca5(PxAs1-xO4)3OH solid solution
Sample: As24
Locality: synthetic
_database_code_amcsd 0004926
9.5075 9.5075 6.9187 90 90 120 P6_3/m
atom x y z occ Biso
Ca1 1/3 2/3 .00150 .826
Ca2 .24615 .99407 .25 .826
As .39641 .36822 .25 .2423 .826
P .39641 .36822 .25 .7577 .826
O1 .32208 .48537 .25 .826
O2 .58686 .46258 .25 .826
O3 .34056 .25558 .06641 .826
OH4 0 0 .6946 .5 .826
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Hydroxylapatite
Lee Y J, Stephens P W, Tang Y, Li W, Phillips B L, Parise J B, Reeder R J
American Mineralogist 94 (2009) 666-675
Arsenate substitution in hydroxylapatite: Structural characterization of the
Ca5(PxAs1-xO4)3OH solid solution
Sample: As43
Locality: synthetic
_database_code_amcsd 0004927
9.5640 9.5640 6.9360 90 90 120 P6_3/m
atom x y z occ Biso
Ca1 1/3 2/3 .00332 1.033
Ca2 .24560 .99521 .25 1.033
As .39666 .36810 .25 .4325 1.033
P .39666 .36810 .25 .5675 1.033
O1 .31891 .48632 .25 1.033
O2 .59069 .46372 .25 1.033
O3 .34097 .25623 .06362 1.033
OH4 0 0 .6929 .5 1.033
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Hydroxylapatite
Sudarsanan K, Young R A
Acta Crystallographica B25 (1969) 1534-1543
Significant precision in crystal structural details: Holly Springs
hydroxyapatite
Locality: Holly Springs, Cherokee County, Georgia, USA
Sample: X-23-4
_database_code_amcsd 0009353
9.424 9.424 6.879 90 90 120 P6_3/m
atom x y z occ B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3)
CaI 1/3 2/3 .0015 .0031 .0031 .0018 .00155 0 0
CaII .2468 .9934 .25 .0021 .0023 .0028 .0010 0 0
P .3987 .3685 .25 .0019 .0017 .0025 .0010 0 0
OI .3284 .4848 .25 .0039 .0030 .0054 .0027 0 0
OII .5873 .4651 .25 .0020 .0026 .0096 .0009 0 0
OIII .3437 .2579 .0702 .0092 .0042 .0049 .0045 -.0041 -.0027
Oh 0 0 .1950 .5 .0025 .0025 .0102 .00125 0 0
H 0 0 .0608 .5 .0129 .0129 .0104 .00645 0 0
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Hydroxylapatite
Sudarsanan K, Young R A
Acta Crystallographica B25 (1969) 1534-1543
Significant precision in crystal structural details: Holly Springs
hydroxyapatite
Locality: Holly Springs, Cherokee County, Georgia, USA
Sample: X-23-6
_database_code_amcsd 0009354
9.424 9.424 6.879 90 90 120 P6_3/m
atom x y z occ B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3)
CaI 1/3 2/3 .0014 .0031 .0031 .0021 .00155 0 0
CaII .2465 .9933 .25 .0021 .0021 .0031 .0010 0 0
P .3985 .3684 .25 .0018 .0017 .0027 .0010 0 0
OI .3282 .4846 .25 .0037 .0029 .0055 .0025 0 0
OII .5871 .4649 .25 .0018 .0028 .0097 .0010 0 0
OIII .3434 .2579 .0704 .0089 .0043 .0053 .0044 -.0038 -.0026
Oh 0 0 .1960 .5 .0026 .0026 .0095 .0013 0 0
H 0 0 .0608 .5 .0129 .0129 .0104 .00645 0 0
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Hydroxylapatite
Sudarsanan K, Young R A
Acta Crystallographica B25 (1969) 1534-1543
Significant precision in crystal structural details: Holly Springs
hydroxyapatite
Locality: Holly Springs, Cherokee County, Georgia, USA
Sample: X-23-10
_database_code_amcsd 0009355
9.424 9.424 6.879 90 90 120 P6_3/m
atom x y z occ B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3)
CaI 1/3 2/3 .0014 .0032 .0032 .0022 .0016 0 0
CaII .2468 .9934 .25 .0021 .0024 .0030 .0010 0 0
P .3987 .3685 .25 .0020 .0017 .0027 .0011 0 0
OI .3282 .4847 .25 .0040 .0029 .0054 .0026 0 0
OII .5872 .4652 .25 .0019 .0028 .0102 .0011 0 0
OIII .3438 .2581 .0704 .0087 .0045 .0053 .0044 -.0042 -.0024
Oh 0 0 .1955 .5 .0026 .0026 .0098 .0013 0 0
H 0 0 .0608 .5 .0129 .0129 .0104 .00645 0 0
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Hydroxylapatite
Sudarsanan K, Young R A
Acta Crystallographica B25 (1969) 1534-1543
Significant precision in crystal structural details: Holly Springs
hydroxyapatite
Locality: Holly Springs, Cherokee County, Georgia, USA
Sample: Neutron
_database_code_amcsd 0009356
9.424 9.424 6.879 90 90 120 P6_3/m
atom x y z occ B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3)
CaI 1/3 2/3 .0013 .0033 .0033 .0024 .00165 0 0
CaII .2465 .9931 .25 .0024 .0025 .0030 .0012 0 0
P .3983 .3683 .25 .0018 .0020 .0026 .0009 0 0
OI .3282 .4846 .25 .0035 .0028 .0044 .0024 0 0
OII .5876 .4652 .25 .0020 .0024 .0089 .0009 0 0
OIII .3433 .2579 .0704 .0084 .0039 .0044 .0043 -.0034 -.0021
Oh 0 0 .1978 .5 .0025 .0025 .0101 .00125 0 0
H 0 0 .0608 .5 .0129 .0129 .0104 .00645 0 0
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Hydroxylapatite
Hendricks S, Jefferson M, Mosley V
Zeitschrift fur Kristallographie 81 (1932) 352-369
The Crystal Structures of Some Natural and Synthetic Apatite-Like
Substances
_cod_database_code 1011242
_database_code_amcsd 0018108
9.40 9.40 6.93 90 90 120 P6_3/m
atom x y z
Ca1 1/3 2/3 0
Ca2 .25 0 .25
P1 .417 .361 .25
O1 1/3 .5 .25
O2 .6 .467 .25
O3 1/3 .25 .063
O4 0 0 .25
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