American Mineralogist Crystal Structure Database

256 matching records for this search.

Mullite
Download hom/mullite.pdf
Angel R J, Prewitt C T
Download am/vol71/AM71_1476.pdf
American Mineralogist 71 (1986) 1476-1482
Crystal structure of mullite: A re-examination of the average structure
_database_code_amcsd 0001059
7.5785 7.6817 2.8864 90 90 90 Pbam
atom      x      y  z occ B(1,1) B(2,2) B(3,3)  B(1,2) B(1,3) B(2,3)
Al        0      0  0     .00311 .00266 .01660  .00023      0      0
AlT  .14901 .34026 .5 .56 .00255 .00310 .02206 -.00016      0      0
SiT  .14901 .34026 .5 .25 .00255 .00310 .02206 -.00016      0      0
AlT* .26247 .20529 .5 .13 .00248 .00326 .01628  .00012      0      0
SiT* .26247 .20529 .5 .06 .00248 .00326 .01628  .00012      0      0
Oab   .3590  .4218 .5      .0049  .0063  .0176  -.0024      0      0
Oc       .5      0 .5 .39  .0061  .0052  .0609  -.0012      0      0
Oc*   .4498  .0505 .5 .19  .0039  .0026  .0386  -.0003      0      0
Od    .1273  .2186  0      .0053  .0045  .0308  -.0022      0      0
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View JMOL 3-D Structure (permalink)
 
Anorthite
Download hom/anorthite.pdf
Angel R J
Download am/vol73/AM73_1114.pdf
American Mineralogist 73 (1988) 1114-1119
High-pressure structure of anorthite
Sample: P = 1 bar
Locality: Val Pasmeda, Austria
_database_code_amcsd 0001194
8.175 12.873 14.170 93.11 115.89 91.28 I-1
atom       x     y      z occ Biso
Caooo  .2644 .9860  .0864  .5 1.08
Cazoo  .2687 .0323  .5435  .5  .16
Caoio  .7738 .5360  .5416  .5  .60
Cazio  .7632 .5038  .0754  .5 1.17
Si1oo  .0077 .1574  .1042      .49
Al1oz  .0026 .1635  .6123      .46
Al1mo -.0007 .8145  .1198      .54
Si1mz  .0052 .8178  .6117      .52
Al2oo  .6884 .1125  .1596      .69
Si2oz  .6763 .1050  .6568      .64
Si2mo  .6752 .8810  .1806      .64
Al2mz  .6838 .8746  .6771      .49
Oa1o   .0072 .1239 -.0086     1.31
Oa1z   .9987 .1251  .4905     1.44
Oa2o   .5739 .9891  .1392      .78
Oa2z   .5723 .9906  .6380      .69
Oboo   .8250 .0984  .0928     1.27
Oboz   .7986 .1000  .5927     1.41
Obmo   .8066 .8551  .1266      1.9
Obmz   .8274 .8548  .6182      1.9
Ocoo   .0116 .2778  .1344      .84
Ocoz   .0129 .2938  .6481      .96
Ocmo   .0088 .6794  .1075      .71
Ocmz   .0075 .6921  .5995      .87
Odoo   .1904 .1066  .1854     1.17
Odoz   .2029 .1035  .6929     1.53
Odmo   .1979 .8692  .2213      1.8
Odmz   .1871 .8634  .7086      2.4
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Anorthite
Download hom/anorthite.pdf
Angel R J
Download am/vol73/AM73_1114.pdf
American Mineralogist 73 (1988) 1114-1119
High-pressure structure of anorthite
Sample: P = 25 kbar
Locality: Val Pasmeda, Austria
_database_code_amcsd 0001195
8.082 12.767 14.032 92.79 115.77 91.68 I-1
atom       x     y     z occ Biso
Caooo   .263  .987 .0862  .5   .6
Cazoo   .264  .028 .5422  .5   .2
Caoio   .774  .539 .5407  .5   .8
Cazio   .759  .506 .0742  .5   .4
Si1oo  .0096 .1569 .1032       .4
Al1oz -.0011 .1641 .6132       .4
Al1mo  -.002 .8120 .1189       .6
Si1mz  .0043 .8180 .6120       .5
Al2oo   .691  .114 .1634       .6
Si2oz  .6688  .101 .6527       .8
Si2mo   .671 .8807 .1819       .6
Al2mz   .679 .8722 .6743       .5
Oa1o    .013  .118 -.007      1.4
Oa1z   -.007  .128  .488      1.2
Oa2o    .568  .989  .137       .8
Oa2z    .571  .988  .641       .2
Oboo    .824  .092  .092      1.6
Oboz    .802  .103  .595      1.8
Obmo    .812  .855  .128      1.9
Obmz    .816  .853  .615      2.4
Ocoo    .008  .273  .135      1.1
Ocoz    .006  .294  .648       .6
Ocmo    .009  .681  .108       .8
Ocmz    .003  .690  .599      1.1
Odoo    .187  .100  .183      1.6
Odoz    .206  .108  .692      1.9
Odmo    .187  .865  .223      2.8
Odmz    .198  .868  .708      2.9
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Anorthite
Download hom/anorthite.pdf
Angel R J
Download am/vol73/AM73_1114.pdf
American Mineralogist 73 (1988) 1114-1119
High-pressure structure of anorthite
Sample: P = 31 kbar
Locality: Val Pasmeda, Austria
_database_code_amcsd 0001196
8.042 12.748 13.964 92.20 115.27 92.65 I-1
atom      x     y     z Biso
Caooo .2682 .0348 .0401  .44
Cazoo .2653 .0055 .5767  .80
Si1oo .0050 .1565 .1033  .32
Al1oz .9966 .1601 .6136   .6
Al1mo .9988 .8106 .1209   .4
Si1mz .0036 .8163 .6111  .63
Al2oo .6862 .1108 .1673  .39
Si2oz .6700 .1027 .6498  .39
Si2mo .6685 .8789 .1739  .38
Al2mz .6815 .8731 .6842   .5
Oa1o   .982  .126 .9838   .4
Oa1z   .023  .126 .4966   .4
Oa2o   .564  .985 .1346   .4
Oa2z   .574  .991 .6454   .3
Oboo   .833  .092 .1071   .7
Oboz   .782  .097 .5762   .4
Obmo   .787  .858 .1081   .3
Obmz   .840  .848 .6372   .6
Ocoo   .006  .282  .135  1.1
Ocoz   .015  .288 .6534   .9
Ocmo   .996  .676 .1061   .9
Ocmz   .006  .691  .601  1.0
Odoo   .201  .110 .1750   .7
Odoz   .188  .094 .6974   .5
Odmo   .179  .862  .234  1.2
Odmz   .207  .868  .698   .9
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MgSiO3
 
Angel R J, Finger L W, Hazen R M, Kanzaki M, Weidner D J, Liebermann R C, Veblen D R
Download am/vol74/AM74_509.pdf
American Mineralogist 74 (1989) 509-512
Structure and twinning of single-crystal MgSiO3 garnet synthesized at 17 GPa and 1800 C
Note: majoritic or majorite-like
_database_code_amcsd 0001231
11.501 11.501 11.480 90 90 90 *I4_1/a
.5 .25 .125
atom       x      y     z occ Biso
MgD1   .1253  .0112 .2587     1.33
MgD2       0    .25 .6258     1.54
MgOc1      0      0    .5  .8  .22
SiOc1      0      0    .5  .2  .22
MgOc2      0      0     0  .2  .22
SiOc2      0      0     0  .8  .22
SiT1       0    .25 .3750     1.03
SiT2       0    .25 .8750      .37
SiT3   .1249  .0065 .7544      .53
O1     .0282  .0550 .6633      .88
O2     .0380 -.0471 .8562     1.31
O3     .2195  .1023 .8021     1.28
O4     .2150 -.0894 .7000      .99
O5    -.0588  .1617 .4680      .89
O6    -.1040  .2080 .7851     1.01
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Enstatite
Download hom/enstatite.pdf
Angel R J, Gasparik T, Finger L W
Download am/vol74/AM74_599.pdf
American Mineralogist 74 (1989) 599-603
Crystal structure of a Cr-bearing pyroxene
Sample: Mg1.4Cr.6Si2O6
_database_code_amcsd 0001244
9.713 8.910 5.238 90 109.41 90 P2_1/c
atom     x     y     z  occ B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3)
Mg1  .2506 .6537 .2253 .946 0.0019 0.0021 0.0034  .0001  .0004  .0008
Cr1  .2506 .6537 .2253 .054 0.0019 0.0021 0.0034  .0001  .0004  .0008
Mg2  .2528 .0162 .2209 .479 0.0019 0.0019 0.0044  .0005  .0003  .0002
Cr2  .2528 .0162 .2209 .521 0.0019 0.0019 0.0044  .0005  .0003  .0002
SiA  .0456 .3387 .2891 .983 0.0020 0.0020 0.0040 -.0003  .0011  .0001
CrA  .0456 .3387 .2891 .017 0.0020 0.0020 0.0040 -.0003  .0011  .0001
SiB  .5493 .8381 .2437 .981 0.0012 0.0017 0.0043  .0002  .0002  .0002
CrB  .5493 .8381 .2437 .019 0.0012 0.0017 0.0043  .0002  .0002  .0002
O1A  .8694 .3347 .1748      0.0020 0.0030  0.005  .0008  .0004   .001
O2A  .1226 .4984 .3269      0.0024 0.0011  0.006 -.0007  .0016  -.001
O3A  .1092 .2753 .6055      0.0021 0.0020  0.002 -.0007 -.0002  .0012
O1B  .3726 .8399 .1336      0.0009 0.0023  0.003 -.0006  .0000   .000
O2B  .6321 .9871 .3820      0.0034 0.0017  0.008 -.0010  .0034  -.001
O3B  .6021 .7066 .4834      0.0013 0.0025  0.003  .0000 -.0015  .0013
Download AMC data (View Text File)
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View JMOL 3-D Structure (permalink)
 
Anorthite
Download hom/anorthite.pdf
Angel R J, Carpenter M A, Finger L W
Download am/vol75/AM75_150.pdf
American Mineralogist 75 (1990) 150-162
Structural variation associated with compositional variation and order-disorder
behavior in anorthite-rich feldspars
Locality: Val Pasmeda, Austria
_database_code_amcsd 0001286
8.175 12.873 14.170 93.11 115.89 91.28 P-1
atom        x      y       z B(1,1) B(2,2) B(3,3)  B(1,2)  B(1,3) B(2,3)
Caooo  .26523 .98609  .08693 .00327 .00297 .00157 -.00017  .00086 -.00079
Cazoo  .26832 .03126  .54304 .00303 .00159 .00118  .00060  .00056 -.00003
Caoio  .77351 .53587  .54123 .00277 .00150 .00119  .00054  .00039 -.00019
Cazio  .76369 .50512  .07510 .00228 .00314 .00231  .00071  .00034 -.00147
Si1ooo .00904 .15894  .10386 .00200 .00083 .00077 -.00035  .00049 -.00003
Si1ooi .50665 .65605  .60445 .00292 .00087 .00092 -.00022  .00070  .00003
Al1ozo .00690 .16089  .61115 .00258 .00085 .00093  .00016  .00077  .00021
Al1ozi .49879 .66603  .11286 .00344 .00090 .00064  .00006  .00079 -.00001
Al1moo .99092 .81531  .11757 .00186 .00113 .00083  .00019  .00057  .00009
Al1moi .50825 .31457  .62136 .00247 .00075 .00072  .00045  .00035  .00003
Si1mzo .00575 .81526  .61320 .00255 .00108 .00054  .00009  .00033  .00003
Si1mzi .50496 .32029  .11026 .00303 .00095 .00086  .00036  .00085  .00004
Al2ooo .68435 .11315  .15122 .00234 .00091 .00083 -.00003  .00045 -.00007
Al2ooi .19100 .61115  .66770 .00223 .00082 .00091 -.00016  .00050  .00007
Si2ozo .68169 .10345  .66468 .00198 .00073 .00089  .00018  .00037 -.00003
Si2ozi .17068 .60668  .14905 .00221 .00076 .00097 -.00019  .00048  .00006
Si2moo .67389 .88291  .18770 .00268 .00095 .00081  .00015  .00069  .00003
Si2moi .17613 .37932  .67334 .00225 .00068 .00090  .00016  .00059  .00002
Al2mzo .68138 .87158  .67242 .00245 .00072 .00085  .00029  .00045  .00009
Al2mzi .18553 .37759  .18164 .00200 .00065 .00089  .00019  .00035  .00014
Oa1oo  .02635 .12457 -.00428 .00535 .00122 .00093  .00008  .00157  .00009
Oa1oi  .48603 .62359  .48586 .00506 .00142 .00059  .00049  .00078  .00013
Oa1zo  .98113 .12562  .48359 .00443 .00120 .00095  .00054  .00128  .00020
Oa1zi  .51786 .62378  .99651 .00443 .00137 .00093  .00010  .00076  .00016
Oa2oo  .57574 .99057  .14338 .00204 .00060 .00155  .00072  .00018  .00044
Oa2oi  .07210 .48813  .63456 .00255 .00066 .00169  .00000  .00088  .00009
Oa2zo  .57228 .98916  .63698 .00248 .00074 .00152  .00041 -.00002  .00018
Oa2zi  .07158 .49243  .13830 .00294 .00045 .00208 -.00039  .00156  .00002
Obooo  .81332 .10161  .07982 .00361 .00127 .00106 -.00045  .00071 -.00014
Obooi  .33309 .59521  .60532 .00333 .00125 .00150 -.00011  .00148 -.00008
Obozo  .81173 .09671  .60573 .00340 .00138 .00100 -.00123  .00078 -.00023
Obozi  .28569 .60336  .07915 .00439 .00140 .00184 -.00024  .00184 -.00018
Obmoo  .81766 .85491  .14437 .00305 .00273 .00206  .00112  .00174  .00000
Obmoi  .29842 .35545  .61105 .00385 .00132 .00119  .00050  .00107  .00008
Obmzo  .81051 .85210  .60254 .00273 .00164 .00146  .00031  .00087  .00033
Obmzi  .34213 .35770  .13423 .00516 .00217 .00218  .00091  .00197 -.00016
Ocooo  .01512 .27924  .13539 .00612 .00094 .00199 -.00025  .00198  .00003
Ocooi  .50954 .77721  .63499 .00281 .00137 .00163 -.00029  .00096 -.00026
Ocozo  .02009 .28987  .64767 .00578 .00113 .00194 -.00025  .00189 -.00013
Ocozi  .50873 .79649  .14990 .00397 .00089 .00163 -.00029  .00102 -.00005
Ocmoo  .00000 .67999  .10383 .00196 .00144 .00136  .00032  .00028 -.00018
Ocmoi  .51681 .17933  .61037 .00426 .00034 .00137 -.00011  .00043 -.00005
Ocmzo  .00842 .68854  .60059 .00337 .00113 .00093  .00045  .00051  .00028
Ocmzi  .50708 .19585  .09759 .00464 .00066 .00194  .00033  .00067 -.00014
Odooo  .18316 .10620  .19221 .00386 .00168 .00080  .00082  .00038 -.00003
Odooi  .70057 .60747  .67826 .00240 .00213 .00107  .00026  .00007  .00004
Odozo  .21355 .10335  .68352 .00306 .00117 .00094  .00017  .00024 -.00009
Odozi  .68942 .60354  .20053 .00356 .00149 .00080  .00055 -.00004  .00034
Odmoo  .20373 .87344  .20979 .00209 .00177 .00061  .00005 -.00032 -.00015
Odmoi  .68899 .36361  .73272 .00472 .00167 .00119  .00029 -.00042  .00011
Odmzo  .17272 .85643  .71921 .00491 .00192 .00069 -.00040 -.00037 -.00030
Odmzi  .70014 .37048  .19680 .00446 .00159 .00073  .00013  .00016 -.00012
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View JMOL 3-D Structure (permalink)
 
Anorthite
Download hom/anorthite.pdf
Angel R J, Carpenter M A, Finger L W
Download am/vol75/AM75_150.pdf
American Mineralogist 75 (1990) 150-162
Structural variation associated with compositional variation and order-disorder
behavior in anorthite-rich feldspars
Locality: Monte Somma, Italy
_database_code_amcsd 0001287
8.1796 12.8747 14.172 93.134 115.885 91.236 P-1
atom        x      y      z B(1,1) B(2,2) B(3,3)  B(1,2)  B(1,3)  B(2,3)
Caooo   .2659  .9867  .0864  .0026  .0031  .0015  -.0002   .0007  -.0008
Cazoo   .2683  .0310  .5432  .0027  .0019  .0013   .0008   .0006  -.0002
Caoio   .7736  .5353  .5421  .0019  .0014  .0012   .0005   .0002  -.0003
Cazio   .7639  .5073  .0726  .0016  .0041  .0028   .0009  -.0002  -.0027
Si1ooo .00943 .15921 .10431 .00239 .00070 .00096  .00023  .00112  .00007
Si1ooi .50642 .65607 .60405 .00205 .00074 .00041 -.00034  .00019  .00001
Al1ozo .00686 .16144 .61159 .00204 .00050 .00110 -.00006  .00131 -.00008
Al1ozi .49873 .66584 .11241 .00158 .00104 .00023 -.00011 -.00018  .00001
Al1moo .99183 .81512 .11768 .00185 .00102 .00054  .00000  .00056 -.00001
Al1moi .50729 .31446 .62106 .00189 .00049 .00060  .00041  .00038  .00000
Si1mzo .00562 .81555 .61318 .00236 .00091 .00048  .00036  .00048  .00014
Si1mzi .50475 .31999 .11010 .00195 .00061 .00065  .00061  .00048 -.00001
Al2ooo .68550 .11328 .15213 .00252 .00065 .00076 -.00004  .00048 -.00002
Al2ooi .19092 .61128 .66670 .00130 .00066 .00075  .00028  .00045  .00003
Si2ozo .68167 .10381 .66452 .00184 .00058 .00080 -.00009  .00020  .00003
Si2ozi .17104 .60662 .14988 .00103 .00066 .00073 -.00014  .00034 -.00014
Si2moo .67387 .88314 .18747 .00140 .00061 .00083  .00033  .00067  .00000
Si2moi .17684 .37946 .67384 .00153 .00052 .00066  .00027  .00049 -.00002
Al2mzo .68135 .87236 .67340 .00220 .00082 .00067  .00032 -.00003  .00019
Al2mzi .18644 .37727 .18105 .00149  .0007 .00078  .00011   .0007  .00007
Oa1oo   .0242  .1242 -.0051  .0050  .0013  .0011   .0002   .0015   .0002
Oa1oi   .4912  .6251  .4870  .0020  .0015  .0004   .0003   .0003  -.0001
Oa1zo   .9797  .1252  .4832  .0050  .0007  .0011   .0009   .0012   .0003
Oa1zi   .5176  .6249  .9968  .0030  .0015  .0002  -.0008   .0005  -.0003
Oa2oo   .5760  .9902  .1426  .0020  .0002  .0012   .0005   .0003   .0004
Oa2oi   .0730  .4881  .6345  .0010  .0012  .0014  -.0006  -.0003  -.0002
Oa2zo   .5728  .9893  .6373  .0020  .0003  .0014   .0012   .0004   .0005
Oa2zi   .0726  .4924  .1391  .0020  .0012  .0018   .0007   .0010   .0000
Obooo   .8143  .1011  .0803  .0040  .0011  .0013  -.0003   .0011  -.0005
Obooi   .3305  .5964  .6034  .0050  .0009  .0018   .0000   .0026  -.0002
Obozo   .8120  .0975  .6058  .0020  .0010  .0012  -.0004   .0010  -.0005
Obozi   .2871  .6039  .0811  .0026  .0016  .0016  -.0008   .0015  -.0001
Obmoo   .8171  .8548  .1424  .0040  .0019  .0028  -.0001   .0034  -.0003
Obmoi   .2984  .3563  .6116  .0050  .0015  .0013   .0004   .0018  -.0004
Obmzo   .8111  .8523  .6041  .0020  .0017  .0012   .0013   .0014   .0006
Obmzi   .3414  .3582  .1323  .0050  .0023  .0029   .0011   .0027  -.0002
Ocooo   .0164  .2801  .1368  .0050  .0007  .0016  -.0001   .0016   .0002
Ocooi   .5084  .7768  .6344  .0020  .0005  .0013  -.0012   .0002  -.0008
Ocozo   .0201  .2899  .6477  .0058  .0011  .0019  -.0002   .0019  -.0001
Ocozi   .5087  .7965  .1499  .0040  .0009  .0016  -.0003   .0010  -.0001
Ocmoo   .0000  .6800  .1038  .0020  .0014  .0014   .0003   .0003  -.0002
Ocmoi   .5168  .1793  .6104  .0043  .0003  .0014  -.0001   .0004  -.0001
Ocmzo   .0084  .6885  .6006  .0034  .0011  .0009   .0005   .0005   .0003
Ocmzi   .5071  .1959  .0976  .0046  .0007  .0019   .0003   .0007  -.0001
Odooo   .1832  .1062  .1922  .0039  .0017  .0008   .0008   .0004   .0000
Odooi   .7012  .6079  .6800  .0020  .0013  .0012   .0008   .0000   .0002
Odozo   .2136  .1025  .6840  .0050  .0018  .0005   .0003   .0010  -.0002
Odozi   .6935  .6043  .2013  .0050  .0012  .0007   .0007   .0007   .0002
Odmoo   .2038  .8732  .2108  .0020  .0014  .0010   .0001  -.0004  -.0008
Odmoi   .6900  .3636  .7317  .0050  .0022  .0011   .0001   .0000   .0000
Odmzo   .1742  .8569  .7183  .0030  .0016  .0007  -.0002  -.0013  -.0003
Odmzi   .6992  .3692  .1983  .0030  .0020  .0012   .0004  -.0004  -.0002
Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
 
Anorthite
Download hom/anorthite.pdf
Angel R J, Carpenter M A, Finger L W
Download am/vol75/AM75_150.pdf
American Mineralogist 75 (1990) 150-162
Structural variation associated with compositional variation and order-disorder
behavior in anorthite-rich feldspars
Locality: Monte Somma, Italy
_database_code_amcsd 0001288
8.1796 12.8747 14.172 93.134 115.885 91.236 I-1
atom      x      y      z occ B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3)
Caooo .2659  .9861  .0869  .5  .0020  .0029  .0015 -.0002  .0007 -.0009
Cazoo .2681  .0304  .5450  .5  .0020  .0017  .0013  .0008  .0001 -.0003
Caoio .7735  .5353  .5422  .5  .0023  .0015  .0013  .0006  .0004 -.0002
Cazio .7637  .5030  .0770  .5  .0026  .0023  .0011  .0006  .0002 -.0007
Si1oo .0080  .1577  .1042      .0025  .0009  .0007  .0000  .0007  .0000
Al1oz .0028  .1635  .6119      .0024  .0009  .0008 -.0002  .0007 -.0000
Al1mo .0004  .8148  .1194      .0034  .0008  .0007  .0002  .0008  .0000
Si1mz .0052  .8178  .6116      .0024  .0009  .0007  .0005  .0005  .0000
Al2oo .6882  .1123  .1595      .0022  .0008  .0019  .0001  .0009 -.0001
Si2oz .6764  .1052  .6572      .0022  .0007  .0020 -.0003  .0012 -.0003
Si2mo .6754  .8813  .1806      .0018  .0007  .0018  .0003  .0005  .0003
Al2mz .6838  .8749  .6772      .0021  .0009  .0011  .0004  .0005  .0003
Oa1o  .0071  .1244 -.0094      .0101  .0015  .0010 -.0002  .0023 -.0001
Oa1z  .0011  .1253  .4902      .0114  .0012  .0018  .0001  .0036 -.0000
Oa2o  .5743  .9893  .1391      .0016  .0009  .0016  .0001  .0003  .0003
Oa2z  .5728 -.0094  .6382      .0020  .0008  .0016  .0008  .0007  .0002
Oboo  .8226  .0988  .0922      .0053  .0010  .0047 -.0007  .0039 -.0010
Oboz  .7994  .1005  .5934      .0059  .0016  .0047 -.0015  .0044 -.0012
Obmo  .8072  .8555  .1266      .0071  .0018  .0083  .0000  .0065 -.0009
Obmz  .8247  .8553  .6170      .0081  .0022  .0060  .0022  .0062  .0012
Ocoo  .0124  .2783  .1356      .0035  .0008  .0015 -.0003  .0009 -.0003
Ocoz  .0141  .2935  .6485      .0050  .0008  .0021 -.0008  .0015 -.0004
Ocmo  .0076  .6800  .1072      .0049  .0008  .0018  .0004  .0012  .0001
Ocmz  .0083  .6921  .6001      .0038  .0013  .0012  .0004  .0004 -.0004
Odoo  .1919  .1066  .1855      .0038  .0017  .0017  .0012 -.0013 -.0000
Odoz  .2042  .1034  .6926      .0073  .0014  .0023  .0003 -.0013  .0003
Odmo  .1973  .8684  .2207      .0040  .0024  .0038  .0007 -.0019 -.0016
Odmz  .1864  .8629  .7083      .0070  .0029  .0035  .0022 -.0042 -.0020
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Anorthite
Download hom/anorthite.pdf
Angel R J, Carpenter M A, Finger L W
Download am/vol75/AM75_150.pdf
American Mineralogist 75 (1990) 150-162
Structural variation associated with compositional variation and order-disorder
behavior in anorthite-rich feldspars
sample #115082a
Locality: South of Blantyre, Nyasalad (Malawi)
_database_code_amcsd 0001289
8.178 12.870 14.175 93.17 115.97 91.15 I-1
atom       x     y      z occ B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3)
Caooo  .2658 .9859  .0865  .5  .0036  .0038  .0019 -.0002  .0013 -.0011
Cazoo  .2681 .0301  .5459  .5  .0033  .0020  .0016  .0007  .0007 -.0003
Caoio  .7737 .5350  .5429  .5  .0034  .0020  .0015  .0009  .0007 -.0003
Cazio  .7636 .5020  .0770  .5  .0029  .0025  .0017  .0006  .0010 -.0006
Si1oo  .0078 .1580  .1042      .0027  .0010  .0008 -.0001  .0008  .0001
Al1oz  .0025 .1642  .6119      .0028  .0010  .0008 -.0002  .0008  .0000
Al1mo -.0001 .8151  .1194      .0038  .0010  .0008  .0005  .0011  .0001
Si1mz  .0054 .8176  .6120      .0029  .0010  .0008  .0005  .0007  .0001
Al2oo  .6879 .1120  .1588      .0025  .0008  .0019  .0001  .0010  .0000
Si2oz  .6765 .1054  .6577      .0026  .0009  .0018  .0000  .0012 -.0002
Si2mo  .6760 .8815  .1813      .0025  .0009  .0017  .0003  .0006  .0003
Al2mz  .6831 .8748  .6766      .0029  .0009  .0012  .0004  .0011  .0003
Oa1o   .0076 .1247 -.0087      .0110  .0018  .0011  .0009  .0027  .0002
Oa1z  -.0035 .1248  .4893      .0115  .0015  .0016  .0002  .0036  .0001
Oa2o   .5756 .9901  .1396      .0035  .0010  .0018  .0004  .0012  .0003
Oa2z   .5717 .9910  .6376      .0019  .0009  .0016  .0002  .0007  .0002
Oboo   .8216 .0994  .0910      .0052  .0015  .0043 -.0009  .0038 -.0007
Oboz   .7994 .1006  .5936      .0071  .0015  .0051 -.0008  .0053 -.0009
Obmo   .8088 .8549  .1282      .0061  .0021  .0074  .0005  .0052 -.0005
Obmz   .8224 .8550  .6153      .0083  .0024  .0062  .0013  .0062  .0007
Ocoo   .0120 .2787  .1353      .0051  .0009  .0021 -.0004  .0018 -.0004
Ocoz   .0144 .2941  .6484      .0045  .0013  .0019 -.0004  .0014 -.0001
Ocmo   .0076 .6799  .1073      .0047  .0010  .0016  .0008  .0011  .0002
Ocmz   .0078 .6920  .5995      .0059  .0012  .0015  .0005  .0010  .0000
Odoo   .1910 .1065  .1869      .0046  .0017  .0019  .0007 -.0004  .0002
Odoz   .2029 .1035  .6915      .0063  .0016  .0024  .0005 -.0010  .0003
Odmo   .1976 .8685  .2193      .0040  .0022  .0033  .0007 -.0018 -.0010
Odmz   .1854 .8625  .7105      .0088  .0027  .0036  .0018 -.0020 -.0013
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Edgarbaileyite
Download hom/edgarbaileyite.pdf
Angel R J, Cressey G, Criddle A J
Download am/vol75/AM75_1192.pdf
American Mineralogist 75 (1990) 1192-1196
Edgarbaileyite, Hg6Si2O7: The crystal structure of the first mercury silicate
_database_code_amcsd 0001331
11.755 7.678 5.991 90 111.73 90 C2/m
atom     x     y     z Biso B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3)
Hg1  .1140     0 .0490 1.56 0.0015 0.0102 0.0128      0 0.0019      0
Hg2  .1155 .2423 .5789 1.42 0.0016 0.0072 0.0135 0.0002 0.0011 0.0010
Si   .6491     0  .105  1.2
O1    .303     0  .113  1.8
O2    .311  .168  .728  1.7
O3      .5     0     0  0.1
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Mullite
Download hom/mullite.pdf
Angel R J, McMullan R K, Prewitt C T
Download am/vol76/AM76_332.pdf
American Mineralogist 76 (1991) 332-342
Substructure and superstructure of mullite by neutron diffraction
Model 1 Neutron
_database_code_amcsd 0001351
7.588 7.688 2.8895 90 90 90 Pbam
atom      x      y  z occ B(1,1) B(2,2) B(3,3)  B(1,2) B(1,3) B(2,3)
Al        0      0 .0     0.0025 0.0017 0.0105  0.0002      0      0
AlT   .1490  .3400 .5 .55 0.0017 0.0022 0.0141 -0.0001      0      0
SiT   .1490  .3400 .5 .25 0.0017 0.0022 0.0141 -0.0001      0      0
AlT*  .2625  .2067 .5 .15 0.0017 0.0021  0.017 -0.0001      0      0
SiT*  .2625  .2067 .5 .05 0.0017 0.0021  0.017 -0.0001      0      0
Oab  .35838 .42238 .5     0.0044 0.0062 0.0111 -.00285      0      0
Oc       .5      0 .5 .40 0.0052 0.0050  0.062 -0.0013      0      0
Oc*   .4495  .0509 .5 .20 0.0026 0.0023  0.028 -0.0003      0      0
Od   .12733 .21843  0     0.0049 0.0041 0.0258 -.00232      0      0
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Mullite
Download hom/mullite.pdf
Angel R J, McMullan R K, Prewitt C T
Download am/vol76/AM76_332.pdf
American Mineralogist 76 (1991) 332-342
Substructure and superstructure of mullite by neutron diffraction
Model 2 X-ray
_database_code_amcsd 0001352
7.5785 7.6817 2.8864 90 90 90 Pbam
atom     x     y    z occ Biso B(1,1) B(2,2) B(3,3)  B(1,2) B(1,3) B(2,3)
Al      0     0     0          0.0024 0.0017 0.0102 0.0002      0      0
SiT1  .148 .3455   .5 .3  0.43
AlT2 .1502 .3362   .5 .5  0.43
AlT* .2622 .2057   .5 .2       0.0008 0.0019 0.012 -0.0002      0      0
Oab1 .3591 .4110   .5 .3  0.41
Oab2 .3509 .4356   .5 .5  0.41
Oab* .3791 .4039   .5 .2  0.41
Oc      .5     0   .5 .4       0.0049 0.0043 0.063 -0.0006      0      0
Oc*  .4501 .0502   .5 .2       0.0021 0.0016 0.029 -0.0003      0      0
Od   .1188 .2259 .024 .3  0.51
Od*  .1409 .2067 .020 .2  0.51
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Enstatite
Download hom/enstatite.pdf
Hugh-Jones D A, Angel R J
Download am/vol79/AM79_405.pdf
American Mineralogist 79 (1994) 405-410
A compressional study of MgSiO3 orthoenstatite up to 8.5 GPa
Sample: P = 0 GPa
_database_code_amcsd 0001644
18.233 8.8191 5.1802 90 90 90 Pbca
atom     x     y     z Biso
Mg1  .3763 .6541 .8663  .67
Mg2  .3769 .4872 .3589  .82
SiA  .2715 .3418 .0506  .58
SiB  .4736 .3374 .7981  .59
O1a  .1835 .3407  .034  .64
O2a  .3114 .5029  .043  .61
O3a  .3025 .2224  .832  .43
O1b  .5622 .3414  .798  .95
O2b  .4324 .4836  .690  .57
O3b  .4483 .1951  .603  .57
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Enstatite
Download hom/enstatite.pdf
Hugh-Jones D A, Angel R J
Download am/vol79/AM79_405.pdf
American Mineralogist 79 (1994) 405-410
A compressional study of MgSiO3 orthoenstatite up to 8.5 GPa
Sample: P = 1.04 GPa
_database_code_amcsd 0001645
18.186 8.782 5.1610 90 90 90 Pbca
atom     x     y     z Biso
Mg1  .3768 .6545 .8627  .51
Mg2  .3770 .4860 .3556  .64
SiA  .2716 .3421 .0482  .49
SiB  .4737 .3365 .7997  .41
O1a  .1823  .338  .032  .87
O2a  .3111  .504  .043  .59
O3a  .3030  .223  .829  .18
O1b  .5627  .340  .800  .63
O2b  .4315  .483  .686  .37
O3b  .4472  .194  .607  .52
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Enstatite
Download hom/enstatite.pdf
Hugh-Jones D A, Angel R J
Download am/vol79/AM79_405.pdf
American Mineralogist 79 (1994) 405-410
A compressional study of MgSiO3 orthoenstatite up to 8.5 GPa
Sample: P = 1.95 GPa
_database_code_amcsd 0001646
18.148 8.756 5.1493 90 90 90 Pbca
atom     x     y     z Biso
Mg1  .3760 .6556  .862  .24
Mg2  .3768 .4843  .355  .54
SiA  .2707 .3436  .046  .22
SiB  .4732 .3359 .8013  .21
O1a  .1826  .342  .031  .23
O2a  .3094  .507  .040  .16
O3a  .3038  .223  .825  .12
O1b  .5622  .340  .804  .38
O2b  .4327  .483  .691  .22
O3b  .4482  .193  .611  .23
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Enstatite
Download hom/enstatite.pdf
Hugh-Jones D A, Angel R J
Download am/vol79/AM79_405.pdf
American Mineralogist 79 (1994) 405-410
A compressional study of MgSiO3 orthoenstatite up to 8.5 GPa
Sample: P = 3.27 GPa
_database_code_amcsd 0001647
18.1045 8.7181 5.1327 90 90 90 Pbca
atom     x     y     z Biso
Mg1  .3762 .6557 .8598  .39
Mg2  .3774 .4856 .3532  .63
SiA  .2715 .3429 .0447  .34
SiB  .4729 .3377 .8015  .33
O1a  .1824 .3397  .027  .34
O2a  .3097 .5070  .037  .46
O3a  .3035 .2223  .825  .51
O1b  .5620 .3402  .807  .58
O2b  .4322 .4837  .687  .18
O3b  .4464 .1921  .612  .42
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Enstatite
Download hom/enstatite.pdf
Hugh-Jones D A, Angel R J
Download am/vol79/AM79_405.pdf
American Mineralogist 79 (1994) 405-410
A compressional study of MgSiO3 orthoenstatite up to 8.5 GPa
Sample: P = 4.09 GPa
_database_code_amcsd 0001648
18.0710 8.6929 5.1214 90 90 90 Pbca
atom     x     y     z Biso
Mg1  .3758 .6557 .8596  .36
Mg2  .3774 .4844 .3512  .45
SiA  .2708 .3438 .0433  .24
SiB  .4727 .3368 .8021  .24
O1a  .1828  .339  .023  .25
O2a  .3097  .507  .039  .31
O3a  .3034  .224  .825  .21
O1b  .5621  .340  .804  .72
O2b  .4323  .483  .690  .30
O3b  .4472  .192  .612  .05
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Enstatite
Download hom/enstatite.pdf
Hugh-Jones D A, Angel R J
Download am/vol79/AM79_405.pdf
American Mineralogist 79 (1994) 405-410
A compressional study of MgSiO3 orthoenstatite up to 8.5 GPa
Sample: P = 4.95 GPa
_database_code_amcsd 0001649
18.0455 8.6708 5.1119 90 90 90 Pbca
atom     x     y     z Biso
Mg1  .3760 .6552  .859  .28
Mg2  .3774 .4848  .350  .51
SiA  .2705 .3432  .041  .32
SiB  .4728 .3383 .8022  .15
O1a  .1827  .339  .024  .33
O2a  .3085  .508  .035  .09
O3a  .3042  .223  .826  .11
O1b  .5611  .340  .805  .34
O2b  .4325  .484  .685  .34
O3b  .4470  .190  .613  .07
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Enstatite
Download hom/enstatite.pdf
Hugh-Jones D A, Angel R J
Download am/vol79/AM79_405.pdf
American Mineralogist 79 (1994) 405-410
A compressional study of MgSiO3 orthoenstatite up to 8.5 GPa
Sample: P = 5.85 GPa
_database_code_amcsd 0001650
18.011  8.652  5.102  90 90 90 Pbca
atom     x     y     z Biso
Mg1  .3763 .6576 .8569  .51
Mg2  .3772 .4837 .3489  .40
SiA  .2710 .3436 .0414  .27
SiB  .4727 .3368 .8032  .28
O1a  .1821  .344  .024  .23
O2a  .3098  .508  .032  .61
O3a  .3034  .222  .820  .02
O1b  .5613  .338  .811  .52
O2b  .4324  .485  .686  .20
O3b  .4460  .190  .613  .20
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Enstatite
Download hom/enstatite.pdf
Hugh-Jones D A, Angel R J
Download am/vol79/AM79_405.pdf
American Mineralogist 79 (1994) 405-410
A compressional study of MgSiO3 orthoenstatite up to 8.5 GPa
Sample: P = 7.00 GPa
_database_code_amcsd 0001651
17.983  8.6241 5.0902 90 90 90 Pbca
atom     x     y     z Biso
Mg1  .3762 .6560 .8567  .33
Mg2  .3775 .4845 .3472  .47
SiA  .2711 .3431 .0399  .32
SiB  .4725 .3373 .8031  .26
O1a  .1828  .340  .021  .41
O2a  .3088  .509  .033  .48
O3a  .3044  .223  .817  .30
O1b  .5627  .336  .812  .55
O2b  .4330  .485  .686  .16
O3b  .4479  .190  .613  .19
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Enstatite
Download hom/enstatite.pdf
Hugh-Jones D A, Angel R J
Download am/vol79/AM79_405.pdf
American Mineralogist 79 (1994) 405-410
A compressional study of MgSiO3 orthoenstatite up to 8.5 GPa
Sample: P = 8.10 GPa
_database_code_amcsd 0001652
17.950  8.604  5.080  90 90 90 Pbca
atom     x     y     z Biso
Mg1  .3766 .6589 .8558  .56
Mg2  .3774 .4834 .3462  .51
SiA  .2704 .3436 .0385  .27
SiB  .4730 .3383 .8042  .28
O1a  .1814  .344  .022  .27
O2a  .3082  .509  .031  .41
O3a  .3036  .222  .820  .62
O1b  .5602  .340  .812  .56
O2b  .4330  .486  .682  .19
O3b  .4451  .191  .615  .10
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Clinoferrosilite
Download hom/clinoferrosilite.pdf
Hugh-Jones D A, Woodland A B, Angel R J
Download am/vol79/AM79_1032.pdf
American Mineralogist 79 (1994) 1032-1041
The structure of high-pressure C2/c ferrosilite and crystal chemistry of
high-pressure C2/c pyroxenes
P = room pressure
_database_code_amcsd 0001679
9.7075 9.0807 5.2347 90 108.46 90 P2_1/c
atom     x     y     z Biso
Fe1  .2512 .6538 .2262  .92
Fe2  .2256 .0145 .2239 1.13
SiA  .0454 .3384 .2915  .64
SiB  .5531 .8334 .2431  .77
O1A   .871  .338  .178  .62
O1B   .379  .837  .137  .59
O2A   .125  .496  .335  .70
O2B   .633  .981  .387 1.17
O3A   .106  .266  .597 1.45
O3B   .608  .702  .470 1.60
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Clinoferrosilite
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Hugh-Jones D A, Woodland A B, Angel R J
Download am/vol79/AM79_1032.pdf
American Mineralogist 79 (1994) 1032-1041
The structure of high-pressure C2/c ferrosilite and crystal chemistry of
high-pressure C2/c pyroxenes
P = 1.87 GPa
_database_code_amcsd 0001680
9.540 8.996 5.008 90 103.01 90 C2/c
atom     x     y     z Biso
Fe1      0 .9054   .25  .38
Fe2      0 .2721   .25  .28
Si   .2988 .0882 .2225  .05
O1    .126  .095  .154  .30
O2    .377  .233  .373  .30
O3    .352  .053  .934  .30
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Clinoferrosilite
Download hom/clinoferrosilite.pdf
Hugh-Jones D A, Woodland A B, Angel R J
Download am/vol79/AM79_1032.pdf
American Mineralogist 79 (1994) 1032-1041
The structure of high-pressure C2/c ferrosilite and crystal chemistry of
high-pressure C2/c pyroxenes
Sample: fictive hedenbergite-like C2/c FeSiO3 phase
_database_code_amcsd 0001681
9.73 9.11 5.23 90 107.8 90 C2/c
atom    x    y    z
Fe1     0 .901  .25
Fe2     0 .263  .25
Si   .296 .085 .252
O1   .124 .090 .159
O2   .375 .240 .362
O3   .359 .031 .045
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Gillespite
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Miletich R, Allan D R, Angel R J
Download am/vol82/AM82_697.pdf
American Mineralogist 82 (1997) 697-707
The synthetic Cr2+ silicates BaCrSi4O10 and SrCrSi4O10: The missing links in
the gillespite-type ABSi4O10 series
BaCrSi4O10
_database_code_amcsd 0001911
7.5314 7.5314 16.0518 90 90 90 *P4/ncc
.25 -.25 0
atom      x      y      z B(1,1) B(2,2) B(3,3)  B(1,2)  B(1,3)  B(2,3)
Ba      .25    .75      0 .00651 .00651 .00117       0       0       0
Cr      .25    .25 .09181 .00419 .00419 .00170       0       0       0
Si   .51961 .93512 .15441 .00491 .00493 .00112  .00032  .00007 -.00008
O1   .47275 .97275    .25 .01530 .01530 .00126 -.00202  .00140 -.00140
O2   .72301 .99639 .13722 .00444 .00951 .00203 -.00074 -.00007  .00067
O3   .39096 .02503 .08973 .00701 .00544 .00255  .00122 -.00151 -.00066
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Gillespite
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Miletich R, Allan D R, Angel R J
Download am/vol82/AM82_697.pdf
American Mineralogist 82 (1997) 697-707
The synthetic Cr2+ silicates BaCrSi4O10 and SrCrSi4O10: The missing links in
the gillespite-type ABSi4O10 series
SrCrSi4O10
_database_code_amcsd 0001912
7.4562 7.4562 15.5414 90 90 90 *P4/ncc
.25 -.25 0
atom      x      y      z B(1,1) B(2,2) B(3,3)  B(1,2)  B(1,3)  B(2,3)
Sr      .25    .75      0 .00518 .00518 .00128       0       0       0
Cr      .25    .25 .08564 .00368 .00368 .00164       0       0       0
Si   .50962 .92707 .15094 .00360 .00428 .00124  .00001  .00010 -.00002
O1   .46361 .96361    .25 .01102 .01102 .00173 -.00131  .00117 -.00117
O2   .71284 .99735 .13192 .00434 .00842 .00186 -.00094 -.00026  .00062
O3   .37015 .01058 .08572 .00460 .00385 .00252  .00130 -.00114  .00051
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Gillespite
Download hom/gillespite.pdf
Miletich R, Allan D R, Angel R J
Download am/vol82/AM82_697.pdf
American Mineralogist 82 (1997) 697-707
The synthetic Cr2+ silicates BaCrSi4O10 and SrCrSi4O10: The missing links in
the gillespite-type ABSi4O10 series
CaCrSi4O10
_database_code_amcsd 0001913
7.3772 7.3772 15.1231 90 90 90 *P4/ncc
.25 -.25 0
atom      x      y      z B(1,1) B(2,2) B(3,3)  B(1,2)  B(1,3)  B(2,3)
Ca      .25    .75      0 .00517 .00517 .00246       0       0       0
Cr      .25    .25 .07914 .00392 .00392 .00276       0       0       0
Si   .50303 .92233 .14768 .00430 .00423 .00248 -.00005 -.00001 -.00018
O1   .45734 .95734    .25 .01147 .01147 .00248 -.00089  .00078 -.00078
O2   .70527 .99877 .12658 .00387 .00863 .00364 -.00095  .00016 -.00058
O3   .35742 .00147 .08218 .00494 .00482 .00336  .00059 -.00012  .00050
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Titanite
Download hom/titanite.pdf
Angel R J
Download am/vol82/AM82_836.pdf
American Mineralogist 82 (1997) 836-839
Transformation of fivefold-coordinated silicon to octahedral silicon in calcium
silicate, CaSi2O5
_database_code_amcsd 0001930
6.5430 8.3918 6.3416 90 113.175 90 *A2/a
0 .25 .25
atom     x      y     z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3)
Ca     .25 .42059   .25  .0084  .0026  .0078      0  .0011      0
SiVI    .5    .25   .75  .0060  .0025  .0072      0  .0017  .0001
SiIV   .75 .43657   .25  .0060  .0026  .0061  .0061      0  .0014
O1     .75  .3090   .75  .0052  .0029  .0093      0  .0022      0
O2   .9142  .3178 .4477  .0080  .0032  .0079  .0002  .0018 -.0001
O3   .3958  .4500 .6531  .0070  .0029  .0062  .0001  .0012 -.0002
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Wadsleyite
Download hom/wadsleyite.pdf
Woodland A B, Angel R J
Download am/vol83/AM83_404.pdf
American Mineralogist 83 (1998) 404-408
Crystal structure of a new spinelloid with the wadsleyite structure in the
system Fe2SiO4-Fe3O4 and implications for the Earth's mantle
Fe2.45Si.55O4
_database_code_amcsd 0001980
5.8559 11.8936 8.3684 90 90 90 Imma
atom     x      y      z occ B(1,1) B(2,2) B(3,3) B(1,2)  B(1,3)  B(2,3)
Fe1      0      0      0      .0067 .00174  .0033      0       0  .00000
Fe2      0    .25 .96966      .0062 .00170  .0028      0       0       0
Fe3    .25 .12496    .25      .0082 .00194 .00300      0 -.00003       0
Si       0 .11991  .6180 .55  .0051 .00144 .00249      0       0  .00000
Fe       0 .11991  .6180 .45  .0051 .00144 .00249      0       0       0
O1       0    .25  .2255      .0057  .0022  .0031      0       0       0
O2       0    .25  .7234      .0065  .0047  .0033      0       0       0
O3       0 -.0041  .2544      .0042  .0038  .0042      0       0  -.0017
O4   .2556  .1222  .0014      .0092  .0038  .0039 .00012  -.0018 -.00005
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AlSiO3OH
 
Schmidt M W, Finger L W, Angel R J, Dinnebier R E
Download am/vol83/AM83_881.pdf
American Mineralogist 83 (1998) 881-888
Synthesis, crystal structure, and phase relations of AlSiO3OH, a high-pressure
hydrous phase
_database_code_amcsd 0002027
7.14409 4.33462 6.95253 90 98.369 90 P2_1/n
atom      x      y      z Biso
Al   .06463 .02406 .70840 .270
Si   .68048 .01714 .58383 .314
H      .796   .553   .422  1.7
O1    .1513  .2023  .2600  .35
O2    .5226  .1937  .3943  .26
O3   .88004  .2007 .51236  .19
O4   .76017  .2146  .1288  .31
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Kanoite
Download hom/kanoite.pdf
Arlt T, Angel R J, Miletich R, Armbruster T, Peters T
Download am/vol83/AM83_1176.pdf
American Mineralogist 83 (1998) 1176-1181
High-pressure P2_1/c-C2/c phase transitions in clinopyroxenes:
Influence of cation size and electronic structure
Sample at P = 0.0 GPa
_database_code_amcsd 0002049
9.7196 8.9172 5.2465 90 108.74 90 P2_1/c
atom      x      y     z  occ Biso
Mg1  .25065  .6537 .2279 .900  .58
Mn1  .25065  .6537 .2279 .100  .58
Mn2  .25487 .02031 .2269 .744  .82
Mg2  .25487 .02031 .2269 .256  .82
SiA  .04220 .34061 .2806       .63
SiB  .54959 .83774 .2358       .64
O1A   .8671  .3378 .1725       .77
O1B   .3741  .8382 .1312       .82
O2A   .1188  .5006 .3237       .91
O2B   .6281  .9881 .3715       .96
O3A   .1042  .2677 .5875       .89
O3B   .6047  .7066 .4751       .88
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Kanoite
Download hom/kanoite.pdf
Arlt T, Angel R J, Miletich R, Armbruster T, Peters T
Download am/vol83/AM83_1176.pdf
American Mineralogist 83 (1998) 1176-1181
High-pressure P2_1/c-C2/c phase transitions in clinopyroxenes:
Influence of cation size and electronic structure
Sample at P = 5.2 GPa
_database_code_amcsd 0002050
9.4199 8.7830 5.0201 90 103.050 90 C2/c
atom     x     y     z  occ Biso
Mg1      0 .9064   .25 .836 1.09
Mn1      0 .9064   .25 .164 1.09
Mn2      0 .2812   .25 .264  .85
Mg2      0 .2812   .25 .736  .85
Si   .2945 .0910 .2187       .87
O1   .1225 .0881 .1409      1.01
O2   .3758 .2427 .3615       .97
O3   .3488 .0514 .9339      1.15
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Titanite
Download hom/titanite.pdf
Angel R J, Kunz M, Miletich R, Woodland A B, Koch M, Knoche R L
Download am/vol84/AM84_282.pdf
American Mineralogist 84 (1999) 282-287
Effect of isovalent Si,Ti substitution on the bulk moduli of Ca(Ti1-xSix)SiO5
titanites
P = 1 atm
_database_code_amcsd 0002101
6.5430 8.3918 6.3416 90 113.175 90 *A2/a
0 .25 .25
atom     x      y     z
Ca     .25 .42059   .25
SiVI    .5    .25   .75
SiIV   .75 .43657   .25
O1     .75  .3090   .75
O2   .9142  .3178 .4477
O3   .3958  .4500 .6531
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Titanite
Download hom/titanite.pdf
Angel R J, Kunz M, Miletich R, Woodland A B, Koch M, Knoche R L
Download am/vol84/AM84_282.pdf
American Mineralogist 84 (1999) 282-287
Effect of isovalent Si,Ti substitution on the bulk moduli of Ca(Ti1-xSix)SiO5
titanites
P = 1.0 GPa
_database_code_amcsd 0002102
6.5297 8.3823 6.3227 90 113.087 90 *A2/a
0 .25 .25
atom     x      y     z
Ca     .25  .4202   .25
SiVI    .5    .25   .75
SiIV   .75  .4361   .25
O1     .75  .3098   .75
O2   .9201  .3184 .4481
O3   .3985  .4497 .6547
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Titanite
Download hom/titanite.pdf
Angel R J, Kunz M, Miletich R, Woodland A B, Koch M, Knoche R L
Download am/vol84/AM84_282.pdf
American Mineralogist 84 (1999) 282-287
Effect of isovalent Si,Ti substitution on the bulk moduli of Ca(Ti1-xSix)SiO5
titanites
P = 2.6 GPa
_database_code_amcsd 0002103
6.5096 8.3636 6.2954 90 112.960 90 *A2/a
0 .25 .25
atom     x      y     z
Ca     .25  .4197   .25
SiVI    .5    .25   .75
SiIV   .75  .4378   .25
O1     .75  .3108   .75
O2    .915  .3178 .4461
O3    .408  .4510  .655
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Titanite
Download hom/titanite.pdf
Angel R J, Kunz M, Miletich R, Woodland A B, Koch M, Knoche R L
Download am/vol84/AM84_282.pdf
American Mineralogist 84 (1999) 282-287
Effect of isovalent Si,Ti substitution on the bulk moduli of Ca(Ti1-xSix)SiO5
titanites
P = 4.4 GPa
_database_code_amcsd 0002104
6.4850 8.3431 6.2653 90 112.784 90 *A2/a
0 .25 .25
atom     x      y     z
Ca     .25  .4194   .25
SiVI    .5    .25   .75
SiIV   .75  .4378   .25
O1     .75  .3115   .75
O2    .928  .3191 .4475
O3    .396  .4507 .6514
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Titanite
Download hom/titanite.pdf
Angel R J, Kunz M, Miletich R, Woodland A B, Koch M, Knoche R L
Download am/vol84/AM84_282.pdf
American Mineralogist 84 (1999) 282-287
Effect of isovalent Si,Ti substitution on the bulk moduli of Ca(Ti1-xSix)SiO5
titanites
P = 5.8 GPa
_database_code_amcsd 0002105
6.4699 8.3294 6.2444 90 112.688 90 *A2/a
0 .25 .25
atom     x      y     z
Ca     .25  .4191   .25
SiVI    .5    .25   .75
SiIV   .75  .4369   .25
O1     .75  .3098   .75
O2    .916  .3194 .4446
O3    .393  .4497 .6487
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Albite
Download hom/albite.pdf
Benusa M D, Angel R J, Ross N L
Download am/vol90/AM90_1115.pdf
American Mineralogist 90 (2005) 1115-1120
Compression of albite, NaAlSi3O8
Sample: Amelia Court House, Virginia locality P = 6.489 GPa
_database_code_amcsd 0003798
7.7176 12.5592 7.0113 93.963 117.177 88.132 C-1
atom      x      y     z Biso B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3)
Na    .2490  .9935 .1490  2.5  .0094  .0034  .0261 -.0003  .0104 -.0032
Al1o -.0021 .16648 .2025  .69
Si1m -.0096 .82031 .2349  .69
Si2o  .6867 .10437 .3121  .44
Si2m  .6558 .87698 .3551  .50
Oa1   .0115  .1286  .968  .98
Oa2   .5675  .9956  .284  .60
Obo   .7989  .0923  .168  .86
Obm   .7872  .8436  .237 1.10
Oco  -.0285  .2993  .265  .78
Ocm   .0150  .6929  .223 1.13
Odo   .2184  .1171  .396 1.35
Odm   .1618  .8737  .431 1.68
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Albite
Download hom/albite.pdf
Benusa M D, Angel R J, Ross N L
Download am/vol90/AM90_1115.pdf
American Mineralogist 90 (2005) 1115-1120
Compression of albite, NaAlSi3O8
Sample: Amelia Court House, Virginia locality P = 8.411 GPa
_database_code_amcsd 0003799
7.5713 12.5170 6.9697 93.797 117.448 87.508 C-1
atom      x      y     z Biso B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3)
Na    .2419  .9924 .1592 2.06  .0061  .0028  .0226  .0008  .0075 -.0012
Al1o -.0102 .16866 .1994  .53
Si1m -.0185 .82205 .2325  .48
Si2o  .6853 .10184 .3109  .43
Si2m  .6446 .87510 .3493  .47
Oa1   .0137  .1305  .971 1.03
Oa2   .5636  .9968  .293  .57
Obo   .7927  .0899  .162  .89
Obm   .7637  .8399  .212  .95
Oco  -.0438  .3017  .266  .65
Ocm   .0297  .6969  .255  .97
Odo   .2133  .1229  .397 1.33
Odm   .1475  .8860  .440 1.61
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Albite
Download hom/albite.pdf
Benusa M D, Angel R J, Ross N L
Download am/vol90/AM90_1115.pdf
American Mineralogist 90 (2005) 1115-1120
Compression of albite, NaAlSi3O8
Sample: Amelia Court House, Virginia locality P = 9.431 GPa
_database_code_amcsd 0003800
7.5028 12.4933 6.9463 93.903 117.791 86.786 C-1
atom      x      y     z Biso B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3)
Na    .2367  .9905 .1659 1.11  .0027  .0018  .0088  .0003  .0010 -.0011
Al1o -.0159 .17068 .1989  .58
Si1m -.0233 .82420 .2310  .50
Si2o  .6907 .10098 .3197  .49
Si2m  .6399 .87498 .3462  .45
Oa1   .0136  .1329  .969  .93
Oa2   .5569  .9985 .2912  .60
Obo   .7858  .0904  .155  .86
Obm   .7530  .8395  .202  .92
Oco  -.0550  .3039 .2624  .69
Ocm   .0370  .7006  .271  .92
Odo   .2103  .1278  .397 1.09
Odm   .1306  .8953  .434 1.15
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Sillimanite
Download hom/sillimanite.pdf
Burt J B, Ross N L, Angel R J, Koch M
Download am/vol91/AM91_319.pdf
American Mineralogist 91 (2006) 319-326
Equations of state and structures of andalusite
to 9.8 GPa and sillimanite to 8.5 GPa
Locality: Okkamitiya Sabaragamuiwa province, Sri Lanka
Sample: P = .0001 GPa
_database_code_amcsd 0004109
7.48388 7.6726 5.76807 90 90 90 Pbnm
atom      x     y     z Biso
Al1       0     0     0  .33
Al2  .14181 .3451   .25  .40
Si   .15318 .3407   .75  .39
OA    .3607 .4075   .75  .35
OB    .3572 .4348   .25  .42
OC    .4762 .0022   .75  .94
OD    .1258 .2228 .5151  .54
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Sillimanite
Download hom/sillimanite.pdf
Burt J B, Ross N L, Angel R J, Koch M
Download am/vol91/AM91_319.pdf
American Mineralogist 91 (2006) 319-326
Equations of state and structures of andalusite
to 9.8 GPa and sillimanite to 8.5 GPa
Locality: Okkamitiya Sabaragamuiwa province, Sri Lanka
Sample: P = 1.548 GPa
_database_code_amcsd 0004110
7.46040 7.6395 5.75840 90 90 90 Pbnm
atom      x     y     z Biso
Al1       0     0     0  .40
Al2  .14164 .3439   .25  .49
Si   .15356 .3414   .75  .37
OA    .3614 .4054   .75  .41
OB    .3562 .4337   .25  .44
OC    .4756 .0040   .75  .94
OD    .1261 .2223 .5148  .61
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Sillimanite
Download hom/sillimanite.pdf
Burt J B, Ross N L, Angel R J, Koch M
Download am/vol91/AM91_319.pdf
American Mineralogist 91 (2006) 319-326
Equations of state and structures of andalusite
to 9.8 GPa and sillimanite to 8.5 GPa
Locality: Okkamitiya Sabaragamuiwa province, Sri Lanka
Sample: P = 4.144 GPa
_database_code_amcsd 0004111
7.42183 7.5868 5.74298 90 90 90 Pbnm
atom      x     y     z Biso
Al1       0     0     0  .41
Al2   .1411 .3410   .25  .47
Si   .15455 .3377   .75  .44
OA    .3629 .4080   .75  .41
OB    .3556 .4364   .25  .48
OC    .4747 .0051   .75  .97
OD    .1267 .2194 .5154  .59
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Sillimanite
Download hom/sillimanite.pdf
Burt J B, Ross N L, Angel R J, Koch M
Download am/vol91/AM91_319.pdf
American Mineralogist 91 (2006) 319-326
Equations of state and structures of andalusite
to 9.8 GPa and sillimanite to 8.5 GPa
Locality: Okkamitiya Sabaragamuiwa province, Sri Lanka
Sample: P = 5.750 GPa
_database_code_amcsd 0004112
7.39939 7.5576 5.73421 90 90 90 Pbnm
atom      x     y     z Biso
Al1       0     0     0  .28
Al2  .14001 .3378   .25  .31
Si   .15466 .3363   .75  .28
OA    .3639 .4142   .75  .41
OB    .3545 .4452   .25  .42
OC    .4738 .0047   .75  .85
OD    .1275 .2162 .5154  .47
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Sillimanite
Download hom/sillimanite.pdf
Burt J B, Ross N L, Angel R J, Koch M
Download am/vol91/AM91_319.pdf
American Mineralogist 91 (2006) 319-326
Equations of state and structures of andalusite
to 9.8 GPa and sillimanite to 8.5 GPa
Locality: Okkamitiya Sabaragamuiwa province, Sri Lanka
Sample: P = 7.663 GPa
_database_code_amcsd 0004113
7.3717 7.5243 5.72421 90 90 90 Pbnm
atom     x     y     z Biso
Al1      0     0     0  .25
Al2  .1397 .3389   .25  .32
Si   .1550 .3363   .75  .25
OA   .3642 .4117   .75  .22
OB   .3550 .4411   .25  .55
OC   .4723 .0033   .75  .84
OD   .1285 .2167 .5148  .47
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Andalusite
Download hom/andalusite.pdf
Burt J B, Ross N L, Angel R J, Koch M
Download am/vol91/AM91_319.pdf
American Mineralogist 91 (2006) 319-326
Equations of state and structures of andalusite
to 9.8 GPa and sillimanite to 8.5 GPa
Locality: Minas Gerais, Brazil
Sample: P = .0001 GPa
_database_code_amcsd 0004114
7.7930 7.89734 5.55583 90 90 90 Pnnm
atom     x      y     z Biso
Al1      0      0 .2418  .44
Al2  .3703 .13879    .5  .41
Si   .2465 .25237     0  .40
OA   .4224  .3638    .5  .43
OB   .4254  .3619     0  .42
OC   .1017  .4012     0  .73
OD   .2292  .1341 .2388  .52
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Andalusite
Download hom/andalusite.pdf
Burt J B, Ross N L, Angel R J, Koch M
Download am/vol91/AM91_319.pdf
American Mineralogist 91 (2006) 319-326
Equations of state and structures of andalusite
to 9.8 GPa and sillimanite to 8.5 GPa
Locality: Minas Gerais, Brazil
Sample: P = 1.474 GPa
_database_code_amcsd 0004115
7.7568 7.87268 5.54488 90 90 90 Pnnm
atom     x      y      z  Biso
Al1      0      0 .24198   .29
Al2  .3704 .13868     .5   .31
Si   .2464 .25148      0   .28
OA   .4217  .3630     .5 .3159
OB   .4257  .3615      0   .36
OC   .1018  .4004      0   .70
OD   .2302 .13261  .2395   .45
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Andalusite
Download hom/andalusite.pdf
Burt J B, Ross N L, Angel R J, Koch M
Download am/vol91/AM91_319.pdf
American Mineralogist 91 (2006) 319-326
Equations of state and structures of andalusite
to 9.8 GPa and sillimanite to 8.5 GPa
Locality: Minas Gerais, Brazil
Sample: P = 2.512 GPa
_database_code_amcsd 0004116
7.7320 7.85659 5.53642 90 90 90 Pnnm
atom     x      y     z Biso
Al1      0      0 .2415  .31
Al2  .3700 .13868    .5  .31
Si   .2466 .25092     0 .301
OA   .4208  .3637    .5  .37
OB   .4270  .3608     0  .34
OC   .1044  .4001     0  .67
OD   .2296  .1320 .2400  .47
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Andalusite
Download hom/andalusite.pdf
Burt J B, Ross N L, Angel R J, Koch M
Download am/vol91/AM91_319.pdf
American Mineralogist 91 (2006) 319-326
Equations of state and structures of andalusite
to 9.8 GPa and sillimanite to 8.5 GPa
Locality: Minas Gerais, Brazil
Sample: P = 3.129 GPa
_database_code_amcsd 0004117
7.7186 7.8467 5.5329 90 90 90 Pnnm
atom     x      y      z Biso
Al1      0      0 .24182 .299
Al2  .3699 .13831     .5 .321
Si   .2466 .25083      0 .294
OA   .4203  .3631     .5  .33
OB   .4272  .3601      0  .32
OC   .1020  .3998      0  .71
OD   .2296 .13146  .2394  .44
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Andalusite
Download hom/andalusite.pdf
Burt J B, Ross N L, Angel R J, Koch M
Download am/vol91/AM91_319.pdf
American Mineralogist 91 (2006) 319-326
Equations of state and structures of andalusite
to 9.8 GPa and sillimanite to 8.5 GPa
Locality: Minas Gerais, Brazil
Sample: P = 3.932 GPa
_database_code_amcsd 0004118
7.7014 7.8354 5.52629 90 90 90 Pnnm
atom     x      y     z Biso
Al1      0      0 .2419  .31
Al2  .3702 .13830    .5  .31
Si   .2472 .25020     0  .28
OA   .4215  .3635    .5  .35
OB   .4259  .3599     0  .38
OC   .1045  .3996     0  .70
OD   .2289  .1315 .2398  .40
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Andalusite
Download hom/andalusite.pdf
Burt J B, Ross N L, Angel R J, Koch M
Download am/vol91/AM91_319.pdf
American Mineralogist 91 (2006) 319-326
Equations of state and structures of andalusite
to 9.8 GPa and sillimanite to 8.5 GPa
Locality: Minas Gerais, Brazil
Sample: P = 5.441 GPa
_database_code_amcsd 0004119
7.6704 7.81452 5.51589 90 90 90 Pnnm
atom      x      y     z  Biso
Al1       0      0 .2417   .30
Al2   .3695 .13774    .5   .30
Si    .2475 .24974     0   .30
OA    .4203  .3633    .5 .3304
OB    .4287  .3584     0   .33
OC   .10377  .3999     0   .75
OD    .2292  .1303 .2399   .39
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Andalusite
Download hom/andalusite.pdf
Burt J B, Ross N L, Angel R J, Koch M
Download am/vol91/AM91_319.pdf
American Mineralogist 91 (2006) 319-326
Equations of state and structures of andalusite
to 9.8 GPa and sillimanite to 8.5 GPa
Locality: Minas Gerais, Brazil
Sample: P = 7.565 GPa
_database_code_amcsd 0004120
7.6313 7.78625 5.50175 90 90 90 Pnnm
atom     x     y     z Biso
Al1      0     0 .2418  .30
Al2  .3694 .1378    .5  .36
Si   .2471 .2485     0  .37
OA   .4194 .3621    .5  .39
OB   .4290 .3568     0  .37
OC   .1038 .3990     0  .64
OD   .2291 .1290 .2391  .37
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Andalusite
Download hom/andalusite.pdf
Burt J B, Ross N L, Angel R J, Koch M
Download am/vol91/AM91_319.pdf
American Mineralogist 91 (2006) 319-326
Equations of state and structures of andalusite
to 9.8 GPa and sillimanite to 8.5 GPa
Locality: Minas Gerais, Brazil
Sample: P = 9.828 GPa
_database_code_amcsd 0004121
7.5922 7.7600 5.4872 90 90 90 Pnnm
atom     x      y     z Biso
Al1      0      0 .2418  .28
Al2  .3693  .1378    .5  .28
Si   .2479 .24784     0  .28
OA   .4187  .3631    .5  .33
OB   .4309  .3562     0  .37
OC   .1043  .4003     0  .77
OD   .2288  .1285 .2393  .33
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Nepheline
Download hom/nepheline.pdf
Gatta G D, Angel R J
Download am/vol92/AM92_1446.pdf
American Mineralogist 92 (2007) 1446-1455
Elastic behavior and pressure-induced structural evolution of nepheline:
Implications for the nature of the modulated superstructure
Locality: intrusive aplite of Snipe River, Tambani, Nyasaland, Malawi
Sample: P = .0001 GPa, in air
_database_code_amcsd 0004422
9.9995 9.9995 8.3766 90 90 120 P6_3
atom      x      y      z occ   Uiso
K         0      0 .00410 .54 .03296
NaK       0      0 .00410 .24 .03296
CaK       0      0 .00410 .03 .03296
Na   .55412 .99724 .50845     .02537
AlT1    2/3    1/3 .70194     .01271
SiT2    2/3    1/3 .31362     .01423
SiT3 .90568 .66614 .82276     .01378
AlT4 .90645 .66759 .19630     .01235
O1    .6619  .2891 .50178 1/3  .0335
O2   .97288 .68347 .00309     .03350
O3   .82649 .47750 .25170     .03807
O4   .83665 .48973 .76444     .03390
O5   .77365 .71475 .82462     .02064
O6   .77607 .73287 .20149     .02315
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Nepheline
Download hom/nepheline.pdf
Gatta G D, Angel R J
Download am/vol92/AM92_1446.pdf
American Mineralogist 92 (2007) 1446-1455
Elastic behavior and pressure-induced structural evolution of nepheline:
Implications for the nature of the modulated superstructure
Locality: intrusive aplite of Snipe River, Tambani, Nyasaland, Malawi
Sample: P = .0001 GPa, in DAC
_database_code_amcsd 0004423
9.9910 9.9910 8.3702 90 90 120 P6_3
atom      x      y      z occ  Uiso
K         0      0  .0051 .54  .032
NaK       0      0  .0051 .24  .032
CaK       0      0  .0051 .03  .032
Na   .55384 .99711  .5071     .0239
AlT1    2/3    1/3  .7028     .0069
SiT2    2/3    1/3  .3144     .0173
SiT3 .90486 .66596 .82172     .0112
AlT4 .90743 .66818 .19535     .0128
O1    .6565  .2857  .5022 1/3 .0234
O2    .9740  .6844  .0021     .0244
O3    .8220  .4743  .2304     .0373
O4    .8393  .4905  .7526     .0198
O5    .7705  .7130  .8226     .0108
O6    .7787  .7369  .2016     .0274
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Nepheline
Download hom/nepheline.pdf
Gatta G D, Angel R J
Download am/vol92/AM92_1446.pdf
American Mineralogist 92 (2007) 1446-1455
Elastic behavior and pressure-induced structural evolution of nepheline:
Implications for the nature of the modulated superstructure
Locality: intrusive aplite of Snipe River, Tambani, Nyasaland, Malawi
Sample: P = 1.967 GPa
_database_code_amcsd 0004424
9.8499 9.8499 8.2838 90 90 120 P6_3
atom      x      y      z occ  Uiso
K         0      0  .0029 .54 .0268
NaK       0      0  .0029 .24 .0268
CaK       0      0  .0029 .03 .0268
Na   .55578 .99782  .5066     .0217
AlT1    2/3    1/3  .7049     .0096
SiT2    2/3    1/3  .3107     .0113
SiT3 .91197 .66799 .82507     .0092
AlT4 .91316 .67064 .19626     .0114
O1    .6621  .2962  .5011 1/3 .0238
O2   .98771 .69126  .0055     .0205
O3    .8293 .47474  .2310     .0222
O4    .8432 .48988  .7551     .0244
O5   .77506 .71427  .8302     .0138
O6    .7815  .7375  .1941     .0212
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Nepheline
Download hom/nepheline.pdf
Gatta G D, Angel R J
Download am/vol92/AM92_1446.pdf
American Mineralogist 92 (2007) 1446-1455
Elastic behavior and pressure-induced structural evolution of nepheline:
Implications for the nature of the modulated superstructure
Locality: intrusive aplite of Snipe River, Tambani, Nyasaland, Malawi
Sample: P = 4.130 GPa
_database_code_amcsd 0004425
9.7178 9.7178 8.2030 90 90 120 P6_3
atom      x      y      z occ  Uiso
K         0      0  .0041 .54 .0190
NaK       0      0  .0041 .24 .0190
CaK       0      0  .0041 .03 .0190
Na   .55760 .99930  .5064     .0182
AlT1    2/3    1/3 .71222     .0087
SiT2    2/3    1/3 .31158     .0075
SiT3 .91817 .67174 .82475     .0091
AlT4 .91775 .67115 .19370     .0075
O1      2/3    1/3  .5059     .0406
O2   .00071 .69849  .0042     .0144
O3    .8336 .47374  .2310     .0207
O4    .8456 .48771  .7642     .0166
O5   .77691 .71442  .8345     .0126
O6    .7850  .7392  .1875     .0135
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Nepheline
Download hom/nepheline.pdf
Gatta G D, Angel R J
Download am/vol92/AM92_1446.pdf
American Mineralogist 92 (2007) 1446-1455
Elastic behavior and pressure-induced structural evolution of nepheline:
Implications for the nature of the modulated superstructure
Locality: intrusive aplite of Snipe River, Tambani, Nyasaland, Malawi
Sample: P = 6.108 GPa
_database_code_amcsd 0004426
9.6189 9.6189 8.1423 90 90 120 P6_3
atom      x      y      z occ  Uiso
K         0      0 -.0073 .54 .0171
NaK       0      0 -.0073 .24 .0171
CaK       0      0 -.0073 .03 .0171
Na   .55850 .00022  .5027     .0169
AlT1    2/3    1/3 .70282     .0085
SiT2    2/3    1/3 .29904     .0089
SiT3 .92093 .67173 .81891     .0081
AlT4 .92279 .67442 .18671     .0073
O1      2/3    1/3  .4957     .0355
O2   .00916 .70138 -.0036     .0138
O3    .8360 .47420  .2237     .0172
O4    .8486 .48610  .7632     .0175
O5   .77757 .71312  .8327     .0107
O6    .7868  .7399  .1798     .0135
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Nepheline
Download hom/nepheline.pdf
Gatta G D, Angel R J
Download am/vol92/AM92_1446.pdf
American Mineralogist 92 (2007) 1446-1455
Elastic behavior and pressure-induced structural evolution of nepheline:
Implications for the nature of the modulated superstructure
Locality: intrusive aplite of Snipe River, Tambani, Nyasaland, Malawi
Sample: P = 7.462 GPa
_database_code_amcsd 0004427
9.5587 9.5587 8.1051 90 90 120 P6_3
atom      x      y      z occ  Uiso
K         0      0  .0028 .54 .0220
NaK       0      0  .0028 .24 .0220
CaK       0      0  .0028 .03 .0220
Na   .56008 .00140  .5064     .0195
AlT1    2/3    1/3 .71012     .0108
SiT2    2/3    1/3 .30483     .0101
SiT3 .92358 .67276 .82528     .0100
AlT4 .92423 .67448 .19201     .0114
O1      2/3    1/3  .5018     .0299
O2   .01431 .70341  .0017     .0143
O3    .8408  .4758  .2446     .0202
O4    .8457  .4826  .7859     .0164
O5    .7801  .7144  .8417     .0077
O6    .7866  .7396  .1862     .0197
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Nepheline
Download hom/nepheline.pdf
Gatta G D, Angel R J
Download am/vol92/AM92_1446.pdf
American Mineralogist 92 (2007) 1446-1455
Elastic behavior and pressure-induced structural evolution of nepheline:
Implications for the nature of the modulated superstructure
Locality: intrusive aplite of Snipe River, Tambani, Nyasaland, Malawi
Sample: P = .0001 GPa, in air after decompression
_database_code_amcsd 0004428
9.9907 9.9907 8.3695 90 90 120 P6_3
atom      x      y      z occ   Uiso
K         0      0 .00350 .54 .03448
NaK       0      0 .00350 .24 .03448
CaK       0      0 .00350 .03 .03448
Na   .55414 .99762 .50785     .02594
AlT1    2/3    1/3 .70209     .01355
SiT2    2/3    1/3 .31353     .01392
SiT3 .90606 .66644 .82291     .01334
AlT4 .90620 .66767 .19635     .01306
O1    .6708  .2957  .5008 1/3  .0348
O2   .97316 .68409 .00228     .03106
O3   .82600 .47725 .25143      .0360
O4   .83662 .48965 .76565      .0328
O5   .77305 .71396 .82379     .01929
O6   .77664 .73391 .20013      .0230
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CaGe2O5
 
Nestola F, Nemeth P, Angel R J, Buseck P R
Download am/vol93/AM93_1424.pdf
American Mineralogist 93 (2008) 1424-1428
Equation of state and crystal structure of a new germanate post-titanite phase
Locality: synthetic
Note: pressure = 8.6 GPa
_database_code_amcsd 0004635
7.1236 8.1912 5.6468 90 90 90 Pbam
atom     x      y     z  Uiso
Ca   .1313  .6663    .5 .0053
Ge1      0      0 .2543 .0044
Ge2  .8918  .6468     0 .0039
O1   .1087  .2079  .243  .005
O2       0     .5  .204  .005
O3    .161  .9439    .5  .005
O4    .655   .575     0  .005
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Kalsilite
Download hom/kalsilite.pdf
Gatta G D, Angel R J, Carpenter M A
 
American Mineralogist 95 (2010) 1027-1034
Low-temperature behavior of natural kalsilite with P31c symmetry:
An in situ single-crystal X-ray diffraction study
Locality: a granulite facies gneiss from the Punalur district in Kerala, India
T = 298 K
_database_code_amcsd 0005052
5.1665 5.1665 8.7248 90 90 120 P31c
atom     x     y      z  occ  Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
K        0     0  .2532 .985 .0195  .0186  .0186  .0213  .0093      0      0
AlT1   1/3   2/3  .0620      .0120  .0108  .0108  .0143  .0054      0      0
SiT2   1/3   2/3 .44379      .0087  .0085  .0085  .0091  .0042      0      0
O1     1/3   2/3  .2591      .0303  .0393  .0393  .0124  .0196      0      0
O2   .6164 .0132 1.0025      .0195  .0100  .0138  .0312  .0034  .0024  .0045
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Kalsilite
Download hom/kalsilite.pdf
Gatta G D, Angel R J, Carpenter M A
 
American Mineralogist 95 (2010) 1027-1034
Low-temperature behavior of natural kalsilite with P31c symmetry:
An in situ single-crystal X-ray diffraction study
Locality: a granulite facies gneiss from the Punalur district in Kerala, India
T = 250 K
_database_code_amcsd 0005053
5.1627 5.1627 8.7352 90 90 120 P31c
atom     x     y      z  occ  Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
K        0     0  .2536 .982 .0168  .0161  .0161  .0183 .00804      0      0
AlT1   1/3   2/3  .0622      .0112  .0109  .0109  .0119  .0054      0      0
SiT2   1/3   2/3 .44419      .0078  .0073  .0073  .0089  .0036      0      0
O1     1/3   2/3  .2595      .0277  .0359  .0359  .0113  .0179      0      0
O2   .6179 .0141 1.0041      .0175  .0086  .0117  .0279  .0019  .0016  .0034
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Kalsilite
Download hom/kalsilite.pdf
Gatta G D, Angel R J, Carpenter M A
 
American Mineralogist 95 (2010) 1027-1034
Low-temperature behavior of natural kalsilite with P31c symmetry:
An in situ single-crystal X-ray diffraction study
Locality: a granulite facies gneiss from the Punalur district in Kerala, India
T = 200 K
_database_code_amcsd 0005054
5.1588 5.1588 8.7383 90 90 120 P31c
atom     x     y      z  occ  Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
K        0     0  .2526 .987 .0142  .0136  .0136  .0152 .00682      0      0
AlT1   1/3   2/3  .0619      .0093  .0080  .0080  .0119  .0040      0      0
SiT2   1/3   2/3 .44383      .0071  .0071  .0071  .0071  .0036      0      0
O1     1/3   2/3  .2590      .0248  .0320  .0320  .0103  .0160      0      0
O2   .6196 .0146 1.0042      .0148  .0073  .0101  .0234  .0018  .0016  .0028
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Kalsilite
Download hom/kalsilite.pdf
Gatta G D, Angel R J, Carpenter M A
 
American Mineralogist 95 (2010) 1027-1034
Low-temperature behavior of natural kalsilite with P31c symmetry:
An in situ single-crystal X-ray diffraction study
Locality: a granulite facies gneiss from the Punalur district in Kerala, India
T = 150 K
_database_code_amcsd 0005055
5.1560 5.1560 8.7450 90 90 120 P31c
atom     x     y      z  occ  Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
K        0     0  .2532 .983 .0117  .0113  .0113  .0125 .00566      0      0
AlT1   1/3   2/3  .0619      .0096  .0091  .0091  .0106  .0046      0      0
SiT2   1/3   2/3 .44386      .0059  .0057  .0057  .0063  .0028      0      0
O1     1/3   2/3  .2589      .0225  .0289  .0289  .0096  .0144      0      0
O2   .6204 .0140 1.0036      .0136  .0063  .0099  .0204  .0010  .0020  .0015
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Kalsilite
Download hom/kalsilite.pdf
Gatta G D, Angel R J, Carpenter M A
 
American Mineralogist 95 (2010) 1027-1034
Low-temperature behavior of natural kalsilite with P31c symmetry:
An in situ single-crystal X-ray diffraction study
Locality: a granulite facies gneiss from the Punalur district in Kerala, India
T = 100 K
_database_code_amcsd 0005056
5.1531 5.1531 8.7523 90 90 120 P31c
atom     x     y      z  occ  Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
K        0     0  .2529 .984 .0091  .0089  .0089  .0097 .00443      0      0
AlT1   1/3   2/3  .0618      .0078  .0069  .0069  .0096  .0034      0      0
SiT2   1/3   2/3 .44388      .0052  .0054  .0054  .0049  .0027      0      0
O1     1/3   2/3  .2588      .0185  .0239  .0239  .0078  .0119      0      0
O2   .6215 .0147 1.0041      .0111  .0054  .0070  .0180  .0009  .0003  .0007
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Kalsilite
Download hom/kalsilite.pdf
Gatta G D, Angel R J, Carpenter M A
 
American Mineralogist 95 (2010) 1027-1034
Low-temperature behavior of natural kalsilite with P31c symmetry:
An in situ single-crystal X-ray diffraction study
Locality: a granulite facies gneiss from the Punalur district in Kerala, India
T = 175 K
_database_code_amcsd 0005057
5.1589 5.1589 8.7438 90 90 120 P31c
atom     x     y      z  occ  Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
K        0     0  .2532 .980 .0130  .0124  .0124  .0142 .00621      0      0
AlT1   1/3   2/3  .0619      .0101  .0093  .0093  .0115  .0047      0      0
SiT2   1/3   2/3 .44386      .0064  .0064  .0064  .0064  .0032      0      0
O1     1/3   2/3  .2591      .0237  .0302  .0302  .0106  .0151      0      0
O2   .6196 .0137 1.0032      .0145  .0066  .0104  .0223  .0012  .0001  .0019
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Kalsilite
Download hom/kalsilite.pdf
Gatta G D, Angel R J, Carpenter M A
 
American Mineralogist 95 (2010) 1027-1034
Low-temperature behavior of natural kalsilite with P31c symmetry:
An in situ single-crystal X-ray diffraction study
Locality: a granulite facies gneiss from the Punalur district in Kerala, India
T = 225 K
_database_code_amcsd 0005058
5.1627 5.1627 8.7392 90 90 120 P31c
atom     x     y      z  occ  Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
K        0     0  .2530 .985 .0154  .0149  .0149  .0164 .00744      0      0
AlT1   1/3   2/3  .0619      .0093  .0074  .0074  .0131  .0037      0      0
SiT2   1/3   2/3 .44384      .0081  .0089  .0089  .0065  .0044      0      0
O1     1/3   2/3  .2590      .0262  .0341  .0341  .0104  .0170      0      0
O2   .6190 .0146 1.0043      .0159  .0074  .0108  .0252  .0013  .0012  .0018
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Kalsilite
Download hom/kalsilite.pdf
Gatta G D, Angel R J, Carpenter M A
 
American Mineralogist 95 (2010) 1027-1034
Low-temperature behavior of natural kalsilite with P31c symmetry:
An in situ single-crystal X-ray diffraction study
Locality: a granulite facies gneiss from the Punalur district in Kerala, India
T = 275 K
_database_code_amcsd 0005059
5.1652 5.1652 8.7326 90 90 120 P31c
atom     x     y      z  occ  Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
K        0     0  .2532 .986 .0184  .0175  .0175  .0202  .0088      0      0
AlT1   1/3   2/3  .0620      .0119  .0110  .0110  .0137  .0055      0      0
SiT2   1/3   2/3 .44378      .0082  .0080  .0080  .0086  .0040      0      0
O1     1/3   2/3  .2591      .0295  .0386  .0386  .0115  .0193      0      0
O2   .6173 .0138 1.0036      .0184  .0087  .0131  .0287  .0018  .0001  .0036
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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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Zoisite
Download hom/zoisite.pdf
Alvaro M, Angel R J, Camara F
 
American Mineralogist 97 (2012) 1165-1176
High-pressure behavior of zoisite
Locality: Merelani Hills, Tanzania
Note: P = .0001 GPa
_database_code_amcsd 0019070
16.2004 5.5529 10.0423 90 90 90 Pnma
atom      x     y     z  Uiso
Si1  .41075   .75 .2828 .0067
Si2  .08147   .25 .1061 .0070
Si3  .16030   .25 .4355 .0056
Al12 .24952 .9971 .1895 .0066
Al3  .10596   .75 .3005 .0073
Ca1  .36666   .25 .4375 .0109
Ca2  .45185   .25 .1150 .0104
O1    .1305 .9998 .1465 .0094
O2    .1014 .0132 .4302 .0087
O3    .3591 .9917 .2452 .0079
O4    .2190   .75 .3014 .0077
O5    .2277   .25 .3122 .0087
O6    .2718   .75 .0600 .0083
O7    .9910   .25 .1647 .0103
O8    .9969   .75 .2938 .0095
O9    .4202   .75 .4429 .0190
OH10  .2677   .25 .0743 .0099
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Zoisite
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Alvaro M, Angel R J, Camara F
 
American Mineralogist 97 (2012) 1165-1176
High-pressure behavior of zoisite
Locality: Merelani Hills, Tanzania
Note: P = 7.766 GPa
_database_code_amcsd 0019071
16.0271 5.4473 9.8119 90 90 90 Pnma
atom      x     y     z  Uiso
Si1  .41043   .75 .2788 .0114
Si2  .07990   .25 .1048 .0108
Si3  .16003   .25 .4353 .0114
Al12 .24854 .9985 .1865 .0112
Al3   .1053   .75 .2999 .0101
Ca1  .36508   .25 .4353 .0147
Ca2  .45543   .25 .1094 .0111
O1    .1278 .9933 .1466 .0137
O2    .1015 .0116 .4328 .0148
O3    .3586 .9958 .2390 .0144
O4    .2191   .75 .3038 .0095
O5    .2275   .25 .3113 .0111
O6    .2690   .75 .0576 .0106
O7    .9899   .25 .1712 .0177
O8    .9947   .75 .3050 .0164
O9    .4204   .75 .4420  .031
OH10  .2605   .25 .0646 .0112
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Zoisite
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Alvaro M, Angel R J, Camara F
 
American Mineralogist 97 (2012) 1165-1176
High-pressure behavior of zoisite
Locality: Merelani Hills, Tanzania
Note: P = 5.145 GPa
_database_code_amcsd 0019072
16.0845 5.477 9.8785 90 90 90 Pnma
atom      x     y     z  Uiso
Si1  .41005   .75 .2794 .0113
Si2  .08054   .25 .1054 .0097
Si3  .16001   .25 .4350 .0095
Al12 .24907 .9983 .1875 .0100
Al3  .10516   .75 .3000 .0091
Ca1  .36545   .25 .4363 .0137
Ca2  .45426   .25 .1113 .0112
O1    .1280 .9931 .1478 .0131
O2    .1012 .0140 .4320 .0148
O3    .3588 .9948 .2409 .0137
O4    .2198   .75 .3036 .0093
O5    .2277   .25 .3119 .0100
O6    .2708   .75 .0579 .0077
O7    .9905   .25 .1683 .0178
O8    .9955   .75 .3013 .0117
O9    .4208   .75 .4424  .028
OH10  .2613   .25 .0666 .0101
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Zoisite
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Alvaro M, Angel R J, Camara F
 
American Mineralogist 97 (2012) 1165-1176
High-pressure behavior of zoisite
Locality: Merelani Hills, Tanzania
Note: P = 1.144 GPa
_database_code_amcsd 0019073
16.1760 5.5342 10.0007 90 90 90 Pnma
atom      x     y     z  Uiso
Si1  .41099   .75 .2821 .0060
Si2  .08098   .25 .1059 .0065
Si3  .16030   .25 .4349 .0061
Al12 .24938 .9978 .1895 .0059
Al3  .10568   .75 .3000 .0068
Ca1  .36624   .25 .4370 .0099
Ca2  .45266   .25 .1139 .0084
O1    .1302 .9969 .1465 .0089
O2    .1013 .0139 .4297 .0097
O3    .3588 .9913 .2443 .0068
O4    .2183   .75 .3011 .0083
O5    .2274   .25 .3115 .0057
O6    .2714   .75 .0596 .0064
O7    .9909   .25 .1653 .0091
O8    .9967   .75 .2965 .0094
O9    .4200   .75 .4446 .0205
OH10  .2668   .25 .0725 .0101
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Zoisite
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Alvaro M, Angel R J, Camara F
 
American Mineralogist 97 (2012) 1165-1176
High-pressure behavior of zoisite
Locality: Merelani Hills, Tanzania
Note: P = 2.945 GPa
_database_code_amcsd 0019074
16.1353 5.5062 9.9432 90 90 90 Pnma
atom      x     y     z  Uiso
Si1  .41048   .75 .2808 .0103
Si2  .08073   .25 .1057 .0101
Si3  .16006   .25 .4354 .0096
Al12 .24930 .9976 .1888 .0098
Al3  .10561   .75 .2994 .0108
Ca1  .36599   .25 .4365 .0140
Ca2  .45335   .25 .1127 .0122
O1    .1291 .9951 .1475 .0116
O2    .1015 .0147 .4311 .0131
O3    .3591 .9912 .2428 .0115
O4    .2191   .75 .3029 .0102
O5    .2275   .25 .3115 .0097
O6    .2701   .75 .0584 .0103
O7    .9903   .25 .1662 .0141
O8    .9962   .75 .2988 .0135
O9    .4215   .75 .4429 .0237
OH10  .2644   .25 .0710 .0142
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Zoisite
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Alvaro M, Angel R J, Camara F
 
American Mineralogist 97 (2012) 1165-1176
High-pressure behavior of zoisite
Locality: Merelani Hills, Tanzania
Note: P = 4.025 GPa
_database_code_amcsd 0019075
16.1124 5.4917 9.9110 90 90 90 Pnma
atom      x     y     z  Uiso
Si1  .41046   .75 .2798 .0108
Si2  .08033   .25 .1059 .0117
Si3  .15964   .25 .4349 .0111
Al12 .24907 .9975 .1882 .0104
Al3  .10572   .75 .3002 .0113
Ca1  .36572   .25 .4360 .0145
Ca2  .45397   .25 .1118 .0125
O1    .1288 .9951 .1471 .0111
O2    .1005 .0146 .4314 .0125
O3    .3591 .9927 .2430 .0110
O4    .2187   .75 .3040 .0131
O5    .2269   .25 .3123 .0110
O6    .2702   .75 .0596 .0098
O7    .9907   .25 .1665 .0144
O8    .9962   .75 .2999 .0130
O9    .4217   .75 .4422  .025
OH10  .2633   .25 .0679 .0141
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Zoisite
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Alvaro M, Angel R J, Camara F
 
American Mineralogist 97 (2012) 1165-1176
High-pressure behavior of zoisite
Locality: Merelani Hills, Tanzania
Note: P = 5.533 GPa
_database_code_amcsd 0019076
16.0796 5.4721 9.8690 90 90 90 Pnma
atom      x     y     z  Uiso
Si1  .41022   .75 .2793 .0115
Si2  .08008   .25 .1059 .0101
Si3  .16003   .25 .4350 .0105
Al12 .24889 .9986 .1878 .0106
Al3  .10544   .75 .2989 .0109
Ca1  .36554   .25 .4359 .0137
Ca2  .45466   .25 .1109 .0117
O1    .1284 .9929 .1469 .0111
O2    .1013 .0123 .4313 .0132
O3    .3579 .9945 .2406 .0123
O4    .2189   .75 .3020 .0084
O5    .2273   .25 .3109 .0084
O6    .2693   .75 .0588 .0105
O7    .9892   .25 .1676 .0171
O8    .9961   .75 .3018 .0126
O9    .4201   .75 .4418  .027
OH10  .2620   .25 .0667 .0141
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Zoisite
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Alvaro M, Angel R J, Camara F
 
American Mineralogist 97 (2012) 1165-1176
High-pressure behavior of zoisite
Locality: Merelani Hills, Tanzania
Note: P = 6.511 GPa
_database_code_amcsd 0019077
16.0539 5.4609 9.8437 90 90 90 Pnma
atom      x     y     z  Uiso
Si1  .41022   .75 .2796 .0108
Si2  .08005   .25 .1058 .0119
Si3  .15990   .25 .4356 .0096
Al12 .24902 .9989 .1873 .0109
Al3  .10533   .75 .2993 .0113
Ca1  .36544   .25 .4359 .0141
Ca2  .45481   .25 .1103 .0128
O1    .1280 .9936 .1472 .0122
O2    .1009 .0128 .4321 .0128
O3    .3584 .9940 .2411 .0113
O4    .2194   .75 .3033 .0155
O5    .2267   .25 .3110 .0072
O6    .2702   .75 .0575 .0121
O7    .9893   .25 .1666 .0185
O8    .9953   .75 .3024 .0142
O9    .4207   .75 .4431  .028
OH10  .2621   .25 .0660 .0125
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Enstatite
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Periotto B, Balic-Zunic T, Nestola F, Katerinopoulou A, Angel R J
 
American Mineralogist 97 (2012) 1741-1748
Re-investigation of the crystal structure of enstatite under high-pressure conditions
Note: P = 0.00010(1) GPa
Locality: synthetic
_database_code_amcsd 0019515
18.210 8.820 5.1767 90 90 90 Pbca
atom      x     y     z  Uiso
Mg2   .3769 .4868 .3589 .0096
Mg1   .3759 .6538 .8659 .0069
SiTA .27146 .3420 .0505 .0065
SiTB .47368 .3370 .7985 .0052
O1A   .1832 .3392 .0359 .0040
O2A   .3110 .5022 .0432 .0080
O3A   .3028 .2232 .8299 .0056
O1B   .5626 .3396 .7995 .0047
O2B   .4325 .4820 .6888 .0075
O3B   .4478 .1957 .6037 .0039
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Enstatite
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Periotto B, Balic-Zunic T, Nestola F, Katerinopoulou A, Angel R J
 
American Mineralogist 97 (2012) 1741-1748
Re-investigation of the crystal structure of enstatite under high-pressure conditions
Note: P = 0.22(3) GPa
Locality: synthetic
_database_code_amcsd 0019516
18.204 8.810 5.1731 90 90 90 Pbca
atom      x     y     z  Uiso
Mg2   .3767 .4863 .3577 .0094
Mg1   .3759 .6538 .8654 .0069
SiTA .27160 .3419 .0494 .0051
SiTB .47346 .3374 .7989 .0051
O1A   .1832 .3392 .0354 .0048
O2A   .3105 .5028 .0428 .0067
O3A   .3030 .2242 .8294 .0056
O1B   .5627 .3402 .7998 .0060
O2B   .4325 .4826 .6885 .0081
O3B   .4477 .1954 .6050 .0049
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Enstatite
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Periotto B, Balic-Zunic T, Nestola F, Katerinopoulou A, Angel R J
 
American Mineralogist 97 (2012) 1741-1748
Re-investigation of the crystal structure of enstatite under high-pressure conditions
Note: P = 1.23(4) GPa
Locality: synthetic
_database_code_amcsd 0019517
18.158 8.780 5.1574 90 90 90 Pbca
atom      x     y     z  Uiso
Mg2   .3771 .4853 .3555 .0095
Mg1   .3758 .6542 .8629 .0064
SiTA .27138 .3425 .0474 .0052
SiTB .47323 .3371 .8004 .0049
O1A   .1830 .3397 .0318 .0053
O2A   .3106 .5038 .0404 .0067
O3A   .3030 .2234 .8272 .0062
O1B   .5626 .3391 .8018 .0059
O2B   .4324 .4831 .6875 .0066
O3B   .4474 .1940 .6077 .0044
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Enstatite
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Periotto B, Balic-Zunic T, Nestola F, Katerinopoulou A, Angel R J
 
American Mineralogist 97 (2012) 1741-1748
Re-investigation of the crystal structure of enstatite under high-pressure conditions
Note: P = 2.69(5) GPa
Locality: synthetic
_database_code_amcsd 0019518
18.105 8.734 5.1376 90 90 90 Pbca
atom      x     y     z  Uiso
Mg2   .3771 .4843 .3531 .0089
Mg1   .3760 .6550 .8608 .0060
SiTA .27120 .3428 .0448 .0049
SiTB .47305 .3376 .8018 .0047
O1A   .1828 .3397 .0288 .0054
O2A   .3106 .5049 .0376 .0073
O3A   .3033 .2235 .8252 .0057
O1B   .5624 .3393 .8036 .0060
O2B   .4326 .4831 .6858 .0075
O3B   .4471 .1929 .6103 .0041
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Enstatite
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Periotto B, Balic-Zunic T, Nestola F, Katerinopoulou A, Angel R J
 
American Mineralogist 97 (2012) 1741-1748
Re-investigation of the crystal structure of enstatite under high-pressure conditions
Note: P = 4.19(4) GPa
Locality: synthetic
_database_code_amcsd 0019519
18.056 8.692 5.1192 90 90 90 Pbca
atom      x     y     z  Uiso
Mg2   .3772 .4837 .3511 .0088
Mg1   .3760 .6556 .8585 .0069
SiTA .27123 .3431 .0431 .0053
SiTB .47285 .3375 .8025 .0053
O1A   .1823 .3398 .0265 .0046
O2A   .3102 .5062 .0351 .0071
O3A   .3037 .2230 .8244 .0060
O1B   .5621 .3391 .8053 .0059
O2B   .4326 .4835 .6850 .0078
O3B   .4467 .1922 .6118 .0040
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Enstatite
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Periotto B, Balic-Zunic T, Nestola F, Katerinopoulou A, Angel R J
 
American Mineralogist 97 (2012) 1741-1748
Re-investigation of the crystal structure of enstatite under high-pressure conditions
Note: P = 5.21(7) GPa
Locality: synthetic
_database_code_amcsd 0019520
18.019 8.668 5.1073 90 90 90 Pbca
atom     x     y     z  Uiso
Mg2  .3774 .4842 .3503 .0094
Mg1  .3761 .6561 .8583 .0068
SiTA .2711 .3432 .0422 .0059
SiTB .4729 .3375 .8028 .0056
O1A  .1827 .3404 .0262  .007
O2A  .3103 .5058 .0340  .008
O3A  .3034 .2222 .8239  .006
O1B  .5620 .3386 .8058 .0055
O2B  .4328 .4842 .6840  .007
O3B  .4467 .1915 .6129 .0039
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Enstatite
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Periotto B, Balic-Zunic T, Nestola F, Katerinopoulou A, Angel R J
 
American Mineralogist 97 (2012) 1741-1748
Re-investigation of the crystal structure of enstatite under high-pressure conditions
Note: P = 6.57(5) GPa
Locality: synthetic
_database_code_amcsd 0019521
17.982 8.633 5.0926 90 90 90 Pbca
atom     x     y     z  Uiso
Mg2  .3776 .4831 .3488 .0090
Mg1  .3762 .6564 .8566 .0078
SiTA .2712 .3436 .0406 .0073
SiTB .4727 .3377 .8034 .0059
O1A  .1821 .3397 .0238  .005
O2A  .3102 .5069 .0324  .007
O3A  .3040 .2228 .8230  .006
O1B  .5623 .3386 .8068  .007
O2B  .4333 .4843 .6817  .007
O3B  .4456 .1908 .6148  .004
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Enstatite
Download hom/enstatite.pdf
Periotto B, Balic-Zunic T, Nestola F, Katerinopoulou A, Angel R J
 
American Mineralogist 97 (2012) 1741-1748
Re-investigation of the crystal structure of enstatite under high-pressure conditions
Note: P = 8.26(6) GPa
Locality: synthetic
_database_code_amcsd 0019522
17.933 8.595 5.0766 90 90 90 Pbca
atom      x     y     z  Uiso
Mg2   .3774 .4828 .3474 .0090
Mg1   .3763 .6571 .8546 .0065
SiTA  .2711 .3441 .0386 .0058
SiTB .47244 .3379 .8050 .0050
O1A   .1823 .3401 .0219 .0059
O2A   .3094 .5091 .0314  .008
O3A   .3042 .2223 .8219 .0047
O1B   .5615 .3393 .8089 .0068
O2B   .4332 .4852 .6812 .0079
O3B   .4457 .1895 .6159 .0043
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Enstatite
Download hom/enstatite.pdf
Periotto B, Balic-Zunic T, Nestola F, Katerinopoulou A, Angel R J
 
American Mineralogist 97 (2012) 1741-1748
Re-investigation of the crystal structure of enstatite under high-pressure conditions
Note: P = 8.65(7) GPa
Locality: synthetic
_database_code_amcsd 0019523
17.916 8.590 5.0726 90 90 90 Pbca
atom      x     y     z  Uiso
Mg2   .3774 .4828 .3474 .0087
Mg1   .3763 .6571 .8548 .0063
SiTA .27106 .3440 .0386 .0054
SiTB .47249 .3376 .8048 .0048
O1A   .1818 .3400 .0214 .0063
O2A   .3098 .5093 .0312  .007
O3A   .3043 .2224 .8210 .0044
O1B   .5618 .3384 .8089 .0063
O2B   .4332 .4849 .6814 .0066
O3B   .4457 .1888 .6164 .0040
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Total number of retrieved datasets: 256
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