American Mineralogist Crystal Structure Database

17 matching records for this search.

Datolite
Download hom/datolite.pdf
Foit F F, Phillips M W, Gibbs G V
Download am/vol58/AM58_909.pdf
American Mineralogist 58 (1973) 909-914
A refinement of the crystal structure of datolite, CaBSiO4(OH)
_database_code_amcsd 0000387
4.832 7.608 9.636 90 90.40 90 P2_1/c
atom      x      y      z B(1,1) B(2,2) B(3,3)  B(1,2)  B(1,3)  B(2,3)
Ca   .99176 .10618 .33611 .00332 .00166 .00087 -.00023  .00019 -.00007
Si   .46882 .26626 .08440 .00248 .00102 .00058  .00033  .00009 -.00007
B     .5683  .4107  .3415 .00283 .00148 .00107 -.00008  .00019  .00025
O1    .2401  .4008  .0376 .00611 .00278 .00156  .00108 -.00013 -.00002
O2    .6694  .3010  .4575 .00488 .00267 .00107  .00072  .00020  .00038
O3    .6755  .3346  .2104 .00423 .00284 .00092  .00059 -.00008 -.00050
O4    .3152  .0876  .1460 .00602 .00137 .00187  .00006  .00111  .00008
O5    .2588  .4137  .3363 .00387 .00298 .00156  .00087  .00035  .00004
H       .20   .444   .405 .00835 .00337 .00210  .00000  .00003  .00000
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Datolite
Download hom/datolite.pdf
Perchiazzi N, Gualtieri A F, Merlino S, Kampf A R
Download am/vol89/AM89_767.pdf
American Mineralogist 89 (2004) 767-776
The atomic structure of bakerite and its relationship to datolite
Sample: #45837, single crystal data
_database_code_amcsd 0003540
4.850 7.627 9.659 90 90.255 90 P2_1/c
atom     x     y     z Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Ca   .9916 .1066 .3357 .012   .011   .012   .013   .000   .001   .000
Si   .4692 .2657 .0846 .011   .011   .011   .011   .000   .001  -.001
B    .5692 .4107 .3417 .010   .008   .011   .012   .001  -.001  -.002
O1   .2430 .4011 .0374 .013   .013   .013   .014   .002  -.001  -.001
O2   .6707 .3006 .4581 .011   .008   .014   .013   .001   .000   .001
O3   .6755 .3335 .2107 .012   .010   .014   .012   .000  -.001  -.001
O4   .3148 .0877 .1462 .011   .010   .010   .015  -.001   .003   .001
O5   .2587 .4130 .3356 .012   .010   .015   .012   .002   .001  -.002
H     .234  .455  .401 .020
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Datolite
Download hom/datolite.pdf
Rinaldi R, Gatta G D, Angel R J
Download am/vol95/AM95_1413.pdf
American Mineralogist 95 (2010) 1413-1421
Crystal chemistry and low-temperature behavior of datolite:
a single-crystal X-ray diffraction study
Locality: Valmozzola, Parma, Italy
_database_code_amcsd 0017699
4.8354 7.6082 9.6335 90 90.158 90 P2_1/c
atom      x      y       z  Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Ca   .00832 .60617  .16388 .0064  .0068  .0071  .0055  .0005  .0004  .0000
B    .56839 .08950 -.15909 .0051  .0053  .0059  .0042  .0002  .0007  .0003
Si   .46883 .26615  .08438 .0043  .0052  .0042  .0034  .0003  .0000 -.0002
O1   .24051 .40104  .03745 .0074  .0083  .0071  .0068  .0024 -.0008 -.0001
O2   .66987 .19903 -.04273 .0063  .0071  .0070  .0049 -.0010  .0009 -.0019
O3   .67508 .33472  .21044 .0062  .0064  .0084  .0039  .0003  .0003 -.0016
O4   .31509 .08787  .14600 .0070  .0080  .0043  .0086  .0003  .0024  .0008
O5   .25854 .08652 -.16342 .0074  .0055  .0103  .0063 -.0007  .0004  .0009
H      .207  .0523  -.0879  .029
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Datolite
Download hom/datolite.pdf
Rinaldi R, Gatta G D, Angel R J
Download am/vol95/AM95_1413.pdf
American Mineralogist 95 (2010) 1413-1421
Crystal chemistry and low-temperature behavior of datolite:
a single-crystal X-ray diffraction study
Locality: Boccassuolo, Modena, Italy
_database_code_amcsd 0017700
4.8332 7.6082 9.6342 90 90.147 90 P2_1/c
atom      x      y       z  Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Ca   .00835 .60619  .16389 .0067  .0073  .0079  .0049  .0005 -.0002  .0001
B     .5685 .08941 -.15925 .0056  .0067  .0065  .0035  .0006 -.0003  .0003
Si   .46894 .26609  .08439 .0045  .0057  .0050  .0027  .0006 -.0007 -.0003
O1   .24029 .40110  .03750 .0079  .0083  .0087  .0066  .0029 -.0020 -.0004
O2   .67035 .19913 -.04276 .0067  .0075  .0086  .0040 -.0012  .0007 -.0019
O3   .67535 .33466  .21047 .0066  .0073  .0096  .0029  .0000 -.0007 -.0017
O4   .31490 .08794  .14605 .0072  .0082  .0055  .0080  .0004  .0016  .0008
O5   .25877 .08655 -.16350 .0077  .0063  .0106  .0062 -.0011 -.0003  .0008
H      .216   .037   -.096  .028
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Datolite
Download hom/datolite.pdf
Rinaldi R, Gatta G D, Angel R J
Download am/vol95/AM95_1413.pdf
American Mineralogist 95 (2010) 1413-1421
Crystal chemistry and low-temperature behavior of datolite:
a single-crystal X-ray diffraction study
Locality: Campotrera, Reggio Emilia, Italy
_database_code_amcsd 0017701
4.8355 7.6102 9.6317 90 90.150 90 P2_1/c
atom      x      y       z  Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Ca   .00835 .60622  .16387 .0063  .0058  .0073  .0058  .0005  .0002  .0000
B     .5682 .08946 -.15914 .0051  .0048  .0058  .0048 -.0002  .0001 -.0002
Si   .46903 .26609  .08442 .0042  .0043  .0046  .0039  .0003 -.0002 -.0002
O1   .24040 .40095  .03741 .0077  .0077  .0076  .0077  .0025 -.0014 -.0002
O2   .66992 .19887 -.04268 .0062  .0059  .0077  .0051 -.0012  .0011 -.0023
O3   .67513 .33452  .21048 .0061  .0055  .0085  .0043  .0000 -.0003 -.0018
O4   .31507 .08816  .14600 .0070  .0070  .0046  .0094  .0005  .0025  .0007
O5   .25878 .08650 -.16356 .0073  .0045  .0107  .0066 -.0006  .0003  .0011
H      .199   .048   -.088  .022
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Datolite
Download hom/datolite.pdf
Rinaldi R, Gatta G D, Angel R J
Download am/vol95/AM95_1413.pdf
American Mineralogist 95 (2010) 1413-1421
Crystal chemistry and low-temperature behavior of datolite:
a single-crystal X-ray diffraction study
Locality: Sasso Puzzino, Modena, Italy
_database_code_amcsd 0017702
4.8336 7.6076 9.6298 90 90.165 90 P2_1/c
atom      x      y       z  Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Ca   .00828 .60620  .16386 .0062  .0058  .0066  .0062  .0005  .0000 -.0001
B     .5686  .0894 -.15918 .0053  .0047  .0056  .0057  .0002 -.0004  .0002
Si   .46889 .26612  .08436 .0041  .0040  .0040  .0042  .0005 -.0004 -.0004
O1    .2400 .40078  .03753 .0071  .0069  .0070  .0075  .0031 -.0013  .0001
O2    .6697 .19901 -.04245 .0060  .0056  .0071  .0054 -.0010  .0004 -.0022
O3    .6754 .33464  .21044 .0060  .0054  .0079  .0047  .0002 -.0005 -.0022
O4    .3153 .08795  .14589 .0071  .0069  .0039  .0104 -.0002  .0021  .0010
O5    .2586 .08613 -.16341 .0073  .0047  .0097  .0074 -.0010  .0002  .0006
H      .205   .051   -.094  .037
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Datolite
Download hom/datolite.pdf
Rinaldi R, Gatta G D, Angel R J
Download am/vol95/AM95_1413.pdf
American Mineralogist 95 (2010) 1413-1421
Crystal chemistry and low-temperature behavior of datolite:
a single-crystal X-ray diffraction study
Locality: Cinghi, Boccassuolo-Modena, Italy
_database_code_amcsd 0017703
4.8361 7.6155 9.6392 90 90.134 90 P2_1/c
atom      x      y       z  Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Ca   .00838 .60613  .16386 .0070  .0073  .0071  .0066  .0004  .0004  .0000
B     .5685 .08943 -.15906 .0059  .0067  .0061  .0049  .0000  .0004  .0004
Si   .46897 .26613  .08442 .0048  .0057  .0044  .0045  .0003  .0000 -.0002
O1   .24048 .40086  .03762 .0081  .0090  .0075  .0079  .0025 -.0011 -.0003
O2   .67002 .19910 -.04259 .0070  .0074  .0077  .0058 -.0013  .0012 -.0021
O3   .67496 .33448  .21036 .0069  .0073  .0084  .0051  .0001 -.0004 -.0015
O4   .31472 .08787  .14591 .0077  .0083  .0049  .0100  .0001  .0024  .0010
O5   .25896 .08649 -.16333 .0079  .0061  .0102  .0075 -.0006  .0008  .0009
H      .214   .048   -.094  .032
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Datolite
Download hom/datolite.pdf
Rinaldi R, Gatta G D, Angel R J
Download am/vol95/AM95_1413.pdf
American Mineralogist 95 (2010) 1413-1421
Crystal chemistry and low-temperature behavior of datolite:
a single-crystal X-ray diffraction study
Locality: Arendal, Norway
_database_code_amcsd 0017704
4.8356 7.6114 9.6341 90 90.158 90 P2_1/c
atom      x      y       z  Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Ca   .00832 .60617  .16393 .0064  .0064  .0073  .0056  .0005  .0003  .0000
B    .56794 .08929 -.15911 .0051  .0055  .0056  .0042 -.0002  .0003  .0004
Si   .46891 .26615  .08439 .0044  .0050  .0047  .0034  .0004 -.0002 -.0003
O1   .24076 .40091  .03742 .0078  .0084  .0080  .0069  .0026 -.0010 -.0003
O2   .67004 .19900 -.04251 .0063  .0066  .0073  .0050 -.0015  .0007 -.0019
O3   .67495 .33449  .21045 .0062  .0062  .0083  .0039 -.0001 -.0001 -.0017
O4   .31495 .08789  .14598 .0071  .0075  .0053  .0084  .0004  .0023  .0007
O5   .25883 .08650 -.16350 .0074  .0054  .0104  .0065 -.0007  .0002  .0008
H      .213   .047  -.0930  .030
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Datolite
Download hom/datolite.pdf
Rinaldi R, Gatta G D, Angel R J
Download am/vol95/AM95_1413.pdf
American Mineralogist 95 (2010) 1413-1421
Crystal chemistry and low-temperature behavior of datolite:
a single-crystal X-ray diffraction study
Locality: Valmozzola, Parma, Italy
Note: T = 280 K
_database_code_amcsd 0017705
4.8355 7.6085 9.6326 90 90.159 90 P2_1/c
atom      x      y       z  Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Ca   .00833 .60616  .16388 .0062  .0065  .0068  .0053  .0004  .0006  .0000
B    .56856 .08933 -.15914 .0052  .0059  .0056  .0040  .0002  .0001  .0003
Si   .46899 .26620  .08436 .0041  .0049  .0043  .0031  .0003  .0002 -.0002
O1   .24063 .40112  .03738 .0072  .0076  .0073  .0068  .0022 -.0010 -.0003
O2   .66991 .19903 -.04253 .0061  .0066  .0071  .0045 -.0008  .0010 -.0018
O3   .67520 .33451  .21047 .0061  .0061  .0083  .0038  .0004  .0004 -.0015
O4   .31489 .08791  .14591 .0067  .0074  .0046  .0082  .0004  .0024  .0009
O5   .25889 .08651 -.16344 .0071  .0054  .0099  .0061 -.0008  .0006  .0011
H      .206   .048   -.092  .030   .012   .032   .046   .006  -.005  -.003
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Datolite
Download hom/datolite.pdf
Rinaldi R, Gatta G D, Angel R J
Download am/vol95/AM95_1413.pdf
American Mineralogist 95 (2010) 1413-1421
Crystal chemistry and low-temperature behavior of datolite:
a single-crystal X-ray diffraction study
Locality: Valmozzola, Parma, Italy
Note: T = 250 K
_database_code_amcsd 0017706
4.8330 7.6074 9.6310 90 90.175 90 P2_1/c
atom      x      y       z  Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Ca   .00835 .60620  .16389 .0056  .0060  .0061  .0047  .0004  .0005  .0001
B    .56831 .08931 -.15912 .0047  .0053  .0053  .0036  .0004  .0004  .0001
Si   .46911 .26634  .08435 .0038  .0047  .0038  .0029  .0003  .0002 -.0001
O1   .24073 .40130  .03729 .0065  .0070  .0066  .0060  .0019 -.0006 -.0003
O2   .67008 .19905 -.04246 .0058  .0064  .0066  .0043 -.0010  .0007 -.0017
O3   .67541 .33463  .21049 .0056  .0059  .0076  .0032  .0003  .0007 -.0013
O4   .31504 .08798  .14594 .0062  .0071  .0045  .0070  .0002  .0025  .0008
O5   .25889 .08654 -.16348 .0065  .0048  .0091  .0055 -.0010  .0006  .0010
H      .207   .050   -.092  .035
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Datolite
Download hom/datolite.pdf
Rinaldi R, Gatta G D, Angel R J
Download am/vol95/AM95_1413.pdf
American Mineralogist 95 (2010) 1413-1421
Crystal chemistry and low-temperature behavior of datolite:
a single-crystal X-ray diffraction study
Locality: Valmozzola, Parma, Italy
Note: T = 220 K
_database_code_amcsd 0017707
4.8325 7.6041 9.6300 90 90.184 90 P2_1/c
atom      x      y       z  Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Ca   .00828 .60625  .16393 .0050  .0052  .0055  .0043  .0004  .0006  .0000
B    .56882 .08946 -.15909 .0044  .0049  .0050  .0034  .0001  .0006  .0003
Si   .46932 .26637  .08433 .0035  .0042  .0036  .0025  .0003  .0003 -.0002
O1   .24116 .40145  .03713 .0060  .0063  .0063  .0055  .0017 -.0003 -.0002
O2   .67052 .19898 -.04243 .0053  .0057  .0062  .0039 -.0008  .0008 -.0010
O3   .67577 .33471  .21049 .0050  .0051  .0068  .0031  .0004  .0004 -.0011
O4   .31490 .08820  .14588 .0057  .0061  .0041  .0069  .0002  .0022  .0008
O5   .25916 .08658 -.16354 .0059  .0046  .0083  .0049 -.0007  .0005  .0012
H      .207  .0492  -.0973  .025
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Datolite
Download hom/datolite.pdf
Rinaldi R, Gatta G D, Angel R J
Download am/vol95/AM95_1413.pdf
American Mineralogist 95 (2010) 1413-1421
Crystal chemistry and low-temperature behavior of datolite:
a single-crystal X-ray diffraction study
Locality: Valmozzola, Parma, Italy
Note: T = 190 K
_database_code_amcsd 0017708
4.8308 7.6011 9.6290 90 90.176 90 P2_1/c
atom      x      y       z  Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Ca   .00821 .60626  .16395 .0045  .0047  .0049  .0039  .0003  .0003  .0001
B    .56919 .08924 -.15927 .0041  .0044  .0042  .0037  .0001  .0001 -.0001
Si   .46940 .26645  .08429 .0031  .0038  .0032  .0023  .0002  .0001 -.0002
O1   .24095 .40161  .03728 .0054  .0059  .0053  .0049  .0016 -.0004 -.0003
O2   .67107 .19886 -.04244 .0048  .0053  .0055  .0035 -.0005  .0006 -.0015
O3   .67594 .33462  .21057 .0046  .0051  .0060  .0028  .0000  .0001 -.0011
O4   .31449 .08821  .14588 .0051  .0058  .0037  .0059  .0001  .0018  .0006
O5   .25875 .08665 -.16356 .0055  .0041  .0076  .0047 -.0006  .0003  .0009
H      .203  .0537  -.0901  .024
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Datolite
Download hom/datolite.pdf
Rinaldi R, Gatta G D, Angel R J
Download am/vol95/AM95_1413.pdf
American Mineralogist 95 (2010) 1413-1421
Crystal chemistry and low-temperature behavior of datolite:
a single-crystal X-ray diffraction study
Locality: Valmozzola, Parma, Italy
Note: T = 160 K
_database_code_amcsd 0017709
4.8303 7.6011 9.6292 90 90.180 90 P2_1/c
atom      x      y       z  Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Ca   .00823 .60628  .16398 .0041  .0043  .0044  .0036  .0002  .0004  .0000
B    .56915 .08918 -.15908 .0039  .0041  .0041  .0035 -.0002  .0003  .0002
Si   .46953 .26652  .08426 .0030  .0035  .0032  .0024  .0002  .0002 -.0001
O1   .24119 .40174  .03721 .0050  .0053  .0052  .0046  .0012  .0000 -.0004
O2   .67100 .19902 -.04245 .0045  .0048  .0051  .0036 -.0005  .0004 -.0011
O3   .67631 .33466  .21064 .0044  .0046  .0056  .0029  .0001  .0002 -.0011
O4   .31466 .08819  .14591 .0047  .0052  .0031  .0059  .0001  .0016  .0006
O5   .25889 .08670 -.16354 .0050  .0036  .0069  .0044 -.0006  .0001  .0009
H      .212  .0522  -.0868  .032
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Datolite
Download hom/datolite.pdf
Rinaldi R, Gatta G D, Angel R J
Download am/vol95/AM95_1413.pdf
American Mineralogist 95 (2010) 1413-1421
Crystal chemistry and low-temperature behavior of datolite:
a single-crystal X-ray diffraction study
Locality: Valmozzola, Parma, Italy
Note: T = 130 K
_database_code_amcsd 0017710
4.8298 7.6002 9.6321 90 90.183 90 P2_1/c
atom      x      y       z  Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Ca   .00821 .60628  .16398 .0035  .0037  .0039  .0030  .0002  .0003  .0001
B    .56930 .08934 -.15908 .0035  .0036  .0041  .0029 -.0001  .0002  .0000
Si   .46966 .26660  .08426 .0026  .0030  .0027  .0021  .0001  .0002 -.0001
O1   .24102 .40192  .03711 .0043  .0045  .0042  .0043  .0011 -.0004 -.0002
O2   .67129 .19890 -.04238 .0040  .0043  .0045  .0032 -.0002  .0005 -.0009
O3   .67642 .33458  .21062 .0038  .0042  .0048  .0025  .0001  .0003 -.0009
O4   .31455 .08837  .14577 .0042  .0046  .0031  .0048  .0001  .0013  .0004
O5   .25886 .08678 -.16344 .0046  .0033  .0063  .0041 -.0005  .0007  .0009
H      .203  .0514  -.0883  .025
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Datolite
Download hom/datolite.pdf
Rinaldi R, Gatta G D, Angel R J
Download am/vol95/AM95_1413.pdf
American Mineralogist 95 (2010) 1413-1421
Crystal chemistry and low-temperature behavior of datolite:
a single-crystal X-ray diffraction study
Locality: Valmozzola, Parma, Italy
Note: T = 100 K
_database_code_amcsd 0017711
4.8284 7.5995 9.6310 90 90.180 90 P2_1/c
atom      x      y       z  Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Ca   .00814 .60632  .16403 .0031  .0033  .0035  .0026  .0002  .0002  .0000
B    .56934 .08914 -.15888 .0033  .0036  .0033  .0030 -.0001 -.0001  .0001
Si   .46979 .26666  .08422 .0024  .0028  .0025  .0018  .0002  .0002 -.0001
O1   .24114 .40207  .03707 .0041  .0041  .0044  .0039  .0008 -.0004 -.0001
O2   .67150 .19890 -.04237 .0037  .0041  .0041  .0028 -.0004  .0006 -.0009
O3   .67669 .33469  .21060 .0035  .0037  .0047  .0022  .0001  .0004 -.0008
O4   .31451 .08842  .14588 .0039  .0042  .0029  .0045  .0002  .0010  .0004
O5   .25872 .08669 -.16351 .0042  .0032  .0057  .0036 -.0006  .0004  .0008
H      .208  .0511  -.0874  .029
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Datolite
Download hom/datolite.pdf
Ivanov Y V, Belokoneva E L
Download http://scripts.iucr.org/cgi-bin/openurl?genre=article&issn=0108-7681&volume=63&spage=49
Acta Crystallographica B63 (2007) 49-55
Multipole refinement and electron density analysis in natural borosilicate
datolite using X-ray diffraction data
Locality: datolite-hedenbergite scarn deposit, Tetyche, Sikhote-Alin mountains
_database_code_amcsd 0009947
9.646 7.620 4.839 90 90.14 90 P2_1/a
atom       x       y      z   Uiso U(1,1) U(2,2) U(3,3)  U(1,2)  U(1,3)  U(2,3)
Ca   .336100 .106130 .99161 .00639 .00589 .00680 .00647 -.00007  .00041 -.00047
B     .34077  .41057 .56786  .0054 .00482 .00566 .00583 -.00014  .00031 -.00006
Si   .084380  .26617 .46891 .00425 .00371 .00411 .00492 -.00028  .00006  .00032
O1    .03739  .40109 .24048  .0074 .00735 .00702 .00792 -.00029 -.00136  .00287
O2    .45730  .30115 .67017  .0063 .00488 .00751 .00637  .00201  .00101  .00095
O3    .21047  .33474 .67514  .0063 .00451 .00832 .00601 -.00182 -.00005  .00027
O4    .14598  .08787 .31499  .0070 .00888 .00427 .00798  .00083  .00233  .00022
O5    .33680  .41344 .25851  .0073 .00700 .00978 .00509 -.00055  .00020  .00063
H       .584    .552   .829   .036
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Datolite
Download hom/datolite.pdf
Pavlov P V, Belov N V
 
Soviet Physics Crystallography 4 (1959) 300-314
The structures of herderite, datolite and gadolinite determined by direct
methods
Locality: origin of crystal not given
_database_code_amcsd 0015536
9.62 7.60 4.84 90 90. 90 P2_1/a
atom    x    y    z
Ca   .339 .108 .990
B    .340 .410 .576
Si   .086 .262 .471
O1   .040 .395 .242
O2   .460 .304 .671
O3   .210 .327 .676
O4   .142 .092 .320
OH5  .336 .415 .258
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Total number of retrieved datasets: 17
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