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Rutile |
 |
Swope R J, Smyth J R, Larson A C |
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American Mineralogist 80 (1995) 448-453 |
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H in rutile-type compounds: I. Single-crystal neutron and X-ray diffraction |
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study of H in rutile |
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Sample: neutron; natural, T = 24 K |
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_database_code_amcsd 0001735 |
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4.587 4.587 2.954 90 90 90 P4_2/mnm |
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atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Ti 0 0 0 .96 .0006 .0006 .0005 -.0009 0 0 |
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Nb 0 0 0 .011 .0006 .0006 .0005 -.0009 0 0 |
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Cr 0 0 0 .012 .0006 .0006 .0005 -.0009 0 0 |
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Al 0 0 0 .011 .0006 .0006 .0005 -.0009 0 0 |
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Fe 0 0 0 .008 .0006 .0006 .0005 -.0009 0 0 |
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O .3045 .3045 0 .0028 .0028 .0030 -.0015 0 0 |
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H .42 .50 0 .027 .450 |
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| |
|
Rutile |
|
Swope R J, Smyth J R, Larson A C |
|
American Mineralogist 80 (1995) 448-453 |
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H in rutile-type compounds: I. Single-crystal neutron and X-ray diffraction |
|
study of H in rutile |
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Sample: X-ray; natural, T = 300 K |
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_database_code_amcsd 0001736 |
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4.5940 4.5940 2.9586 90 90 90 P4_2/mnm |
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atom x y z occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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Ti 0 0 0 .91 .0072 .0072 .0045 -.00008 0 0 |
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Al 0 0 0 .08 .0072 .0072 .0045 -.00008 0 0 |
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Nb 0 0 0 .01 .0072 .0072 .0045 -.00008 0 0 |
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Cr 0 0 0 .01 .0072 .0072 .0045 -.00008 0 0 |
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O .30495 .30495 0 .0057 .0057 .0044 -.00211 0 0 |
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|
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| |
|
Rutile |
|
Swope R J, Smyth J R, Larson A C |
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American Mineralogist 80 (1995) 448-453 |
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H in rutile-type compounds: I. Single-crystal neutron and X-ray diffraction |
|
study of H in rutile |
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Sample: X-ray; synthetic, T = 300 K |
|
_database_code_amcsd 0001737 |
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4.5922 4.5922 2.9574 90 90 90 P4_2/mnm |
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atom x y z occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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Ti 0 0 0 .992 .00682 .00682 .00500 -.00012 0 0 |
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O .30496 .30496 0 .0054 .0054 .0047 -.00163 0 0 |
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| |
|
Stishovite |
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Smyth J R, Swope R J, Pawley A R |
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American Mineralogist 80 (1995) 454-456 |
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H in rutile-type compounds: II. Crystal chemistry of Al substitution in |
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H-bearing stishovite |
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Sample: aluminous |
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_database_code_amcsd 0001738 |
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4.1839 4.1839 2.6684 90 90 90 P4_2/mnm |
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atom x y z U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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Si 0 0 0 .0077 .0077 .0009 .0006 0 0 |
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O .3052 .3052 0 .0089 .0089 .0001 .0017 0 0 |
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| |
|
Stishovite |
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Smyth J R, Swope R J, Pawley A R |
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American Mineralogist 80 (1995) 454-456 |
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H in rutile-type compounds: II. Crystal chemistry of Al substitution in |
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H-bearing stishovite |
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Sample: pure-silica |
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_database_code_amcsd 0001739 |
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4.1773 4.1773 2.6652 90 90 90 P4_2/mnm |
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atom x y z U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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Si 0 0 0 .0014 .0014 .0021 .0001 0 0 |
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O .3059 .3059 0 .0018 .0018 .0028 -.0009 0 0 |
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Wadsleyite |
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Smyth J R, Kawamoto T, Jacobsen S D, Swope R J, Hervig R L, Holloway J R |
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American Mineralogist 82 (1997) 270-275 |
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Crystal structure of monoclinic hydrous wadsleyite [beta-(Mg,Fe)2SiO4] |
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Note: occupancies of octahedral sites are estimates |
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_database_code_amcsd 0001873 |
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5.6715 11.582 8.258 90 90.397 90 *I2/m |
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.25 .25 .25 |
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atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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Mg1 0 0 0 .92 .0242 .0117 .0247 .0006 .0033 .0035 |
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Mg2 .0012 .25 .9709 .92 .0163 .0104 .0123 0 .0001 0 |
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Mg3a .25 .1222 .25 .77 .0139 .0175 .0137 0 -.0015 0 |
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Mg3b .75 .3783 .25 .83 .0149 .0167 .0130 0 .0019 0 |
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Si1 .0002 .12123 .61558 .92 .0096 .0066 .0088 .0003 0 -.0004 |
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Si2 .498 .137 .128 .024 .014 |
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H1 .016 .25 .285 .355 .05 |
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O1 -.0006 .25 .2256 .012 .016 .017 0 0 0 |
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O2 -.0008 .25 .7166 .015 .0117 .0133 0 .0004 0 |
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O3 .0007 .0124 .7436 .016 .0157 .016 .0002 -.0008 -.0001 |
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O4a .2601 .1242 .9946 .0134 .0100 .0166 .0004 -.0006 .0008 |
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O4b .7412 .3759 .9956 .0131 .0096 .0159 .0005 .0001 0 |
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|
| |
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Serandite |
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Jacobsen S D, Smyth J R, Swope R J, Sheldon R I |
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American Mineralogist 85 (2000) 745-752 |
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Two proton positions in the very strong hydrogen bond of serandite, |
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NaMn2[Si3O8(OH)] |
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Sample: X-ray |
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_database_code_amcsd 0002430 |
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7.7185 6.9064 6.7624 90.492 94.085 102.775 P-1 |
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atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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Na .55614 .25385 .35237 .0087 .0178 .0167 .0013 .0024 .0001 |
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Mn1 .85219 .59405 .13637 .944 .00817 .00719 .00775 .00144 .00110 .00019 |
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Mn2 .84956 .08396 .13308 .989 .00780 .00814 .00777 .00251 .00076 -.00010 |
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Si1 .21589 .40239 .34113 .00604 .00492 .00677 .00151 -.00037 .00005 |
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Si2 .20581 .95249 .35090 .00621 .00479 .00601 .00157 -.00006 -.00021 |
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Si3 .45398 .73904 .14312 .00481 .00619 .00611 .00109 .00053 -.00003 |
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H .179 .621 .533 .064 |
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O1 .66327 .79612 .11507 .0054 .0112 .0123 .0005 .0022 .0000 |
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O2 .32289 .70965 .94371 .0091 .0124 .0075 .0029 -.0015 -.0006 |
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O3 .18070 .49542 .55276 .0127 .0099 .0086 .0053 .0002 -.0023 |
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O4 .15867 .84596 .55620 .0147 .0074 .0073 .0022 .0021 .0013 |
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O5 .06121 .39059 .16778 .0074 .0117 .0076 .0018 -.0012 .0008 |
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O6 .05273 .89324 .17232 .0074 .0103 .0076 .0019 -.0012 -.0012 |
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O7 .40696 .53359 .27366 .0075 .0085 .0147 .0006 .0012 .0042 |
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O8 .39617 .90570 .28860 .0079 .0101 .0117 .0039 .0004 -.0037 |
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O9 .26035 .19025 .39346 .0102 .0048 .0121 .0023 .0000 .0003 |
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|
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|
| |
|
Serandite |
|
Jacobsen S D, Smyth J R, Swope R J, Sheldon R I |
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American Mineralogist 85 (2000) 745-752 |
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Two proton positions in the very strong hydrogen bond of serandite, |
|
NaMn2[Si3O8(OH)] |
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Sample: neutron |
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_database_code_amcsd 0002431 |
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7.7163 6.9116 6.7368 90.465 94.037 102.844 P-1 |
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atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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Na .5557 .2553 .3529 .0080 .0149 .0195 .0000 .0028 .0005 |
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Mn1 .8531 .5945 .1349 .941 .0076 .0070 .0091 .0003 .0007 .0002 |
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Mn2 .8491 .0840 .1329 .983 .0070 .0069 .0087 .0021 .0011 -.0002 |
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Si1 .2151 .4017 .3424 .0046 .0042 .0073 .0012 .0007 -.0001 |
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Si2 .2059 .9511 .3512 .0054 .0042 .0053 .0012 .0004 .0005 |
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Si3 .4543 .7370 .1428 .0040 .0041 .0069 .0010 .0002 -.0005 |
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H1 .1482 .6374 .5498 .842 .0204 .0217 .0211 .0070 .0037 .0009 |
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H2 .1518 .6872 .5483 .158 .015 |
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O1 .6643 .7943 .1138 .0049 .0075 .0136 .0008 .0030 .00008 |
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O2 .3226 .7065 .9435 .0075 .0087 .0092 .0016 -.0015 -.0007 |
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O3 .1788 .4926 .5554 .0105 .0072 .0084 .0035 .0010 -.0014 |
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O4 .1598 .8443 .5572 .0132 .0056 .0075 .0014 .0024 .0015 |
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O5 .0614 .3912 .1671 .0063 .0099 .0071 .0013 -.0001 .0010 |
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O6 .0519 .8912 .1724 .0065 .0077 .0089 .0012 -.0011 -.0007 |
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O7 .4071 .5335 .2772 .0056 .0072 .0145 .0001 .0005 .0042 |
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O8 .3972 .9067 .2866 .0064 .0083 .0133 .0030 .0005 -.0041 |
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O9 .2593 .1888 .3931 .0092 .0032 .0138 .0018 .0005 -.0001 |
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|
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|
| |
|
Celestine |
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Jacobsen S D, Smyth J R, Swope R J, Downs R T |
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The Canadian Mineralogist 36 (1998) 1053-1060 |
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Rigid-body character of the SO4 groups in celestine, anglesite and |
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barite |
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_database_code_amcsd 0005557 |
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6.8671 8.3545 5.3458 90 90 90 Pbnm |
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atom x y z U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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Sr .15818 .18395 .25 .01005 .00757 .01681 .00026 0 0 |
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S .18505 .43797 .75 .00797 .00762 .00896 -.00014 0 0 |
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O1 .0923 .5952 .75 .0195 .0119 .0299 .0084 0 0 |
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O2 .0418 .3071 .75 .0126 .0161 .0210 -.0066 0 0 |
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O3 .3107 .4222 .9744 .0138 .0156 .0116 -.0011 -.0040 .0006 |
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|
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| |
|
Anglesite |
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Jacobsen S D, Smyth J R, Swope R J, Downs R T |
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The Canadian Mineralogist 36 (1998) 1053-1060 |
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Rigid-body character of the SO4 groups in celestine, anglesite and |
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barite |
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_database_code_amcsd 0005558 |
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6.9549 8.472 5.3973 90 90 90 Pbnm |
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atom x y z U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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Pb .16716 .18798 .25 .02194 .01293 .02321 .00110 0 0 |
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S .1849 .4358 .75 .0124 .0096 .0088 -.0003 0 0 |
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O1 .0946 .5915 .75 .025 .014 .035 .008 0 0 |
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O2 .0424 .3072 .75 .015 .022 .025 -.008 0 0 |
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O3 .3090 .4189 .9726 .0195 .0192 .0129 -.0024 -.0057 .0016 |
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|
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|
| |
|
Barite |
| |
Jacobsen S D, Smyth J R, Swope R J, Downs R T |
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The Canadian Mineralogist 36 (1998) 1053-1060 |
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Rigid-body character of the SO4 groups in celestine, anglesite and |
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barite |
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_database_code_amcsd 0005559 |
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7.1540 8.8790 5.4540 90 90 90 Pbnm |
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atom x y z U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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Ba .15842 .18453 .25 .01025 .00843 .01298 -.00048 0 0 |
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S .19082 .43749 .75 .0091 .0084 .0093 .00033 0 0 |
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O1 .1072 .5870 .75 .0266 .0131 .0280 .0105 0 0 |
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O2 .0498 .3176 .75 .0117 .0209 .0202 -.0067 0 0 |
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O3 .3118 .4194 .9704 .0149 .0149 .0103 -.0020 -.0028 .0008 |
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|
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| |
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Baryte |
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Jacobsen S D, Smyth J R, Swope R J, Downs R T |
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The Canadian Mineralogist 36 (1998) 1053-1060 |
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Rigid-body character of the SO4 groups in celestine, anglesite and |
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barite |
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_database_code_amcsd 0005560 |
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7.1540 8.8790 5.4540 90 90 90 Pbnm |
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atom x y z U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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Ba .15842 .18453 .25 .01025 .00843 .01298 -.00048 0 0 |
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S .19082 .43749 .75 .0091 .0084 .0093 .00033 0 0 |
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O1 .1072 .5870 .75 .0266 .0131 .0280 .0105 0 0 |
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O2 .0498 .3176 .75 .0117 .0209 .0202 -.0067 0 0 |
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O3 .3118 .4194 .9704 .0149 .0149 .0103 -.0020 -.0028 .0008 |
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|
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| |
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Phengite |
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Smyth J R, Jacobsen S D, Swope R J, Angel R J, Arlt T, Domanik K, Holloway J R |
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European Journal of Mineralogy 12 (2000) 955-963 |
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Crystal structures and compressibilities of synthetic 2M_1 and 3T phengite micas |
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Sample: synthetic 2M_1 |
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_database_code_amcsd 0006844 |
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5.2046 9.0368 19.886 90 95.615 90 C2/c |
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atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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K 0 .0936 .25 .964 .0314 .0303 .0271 .037 0 .0027 0 |
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AlM2 .2463 .08152 .00008 .588 .0144 .0167 .0116 .0146 .0002 .0004 .0005 |
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MgM2 .2463 .08152 .00008 .365 .0144 .0167 .0116 .0146 .0002 .0004 .0005 |
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FeM2 .2463 .08152 .00008 .019 .0144 .0167 .0116 .0146 .0002 .0004 .0005 |
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SiT1 .4619 .92804 .13519 .952 .0135 .0151 .0093 .0160 -.0003 .0009 .0002 |
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AlT1 .4619 .92804 .13519 .048 .0135 .0151 .0093 .0160 -.0003 .0009 .0002 |
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SiT2 .4524 .25805 .13522 .952 .0140 .0145 .0121 .0153 -.0003 .0009 .0002 |
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AlT2 .4524 .25805 .13522 .048 .0140 .0145 .0121 .0153 -.0003 .0009 .0002 |
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O1 .4601 .0931 .16892 .0187 .0235 .0124 .0201 -.0005 .0017 .0009 |
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O2 .2253 .8349 .16261 .0179 .0129 .0198 .0211 -.0038 .0021 -.0004 |
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O3 .2256 .3478 .16924 .0193 .0209 .0200 .0167 .0046 .0007 -.0011 |
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O4 .4530 .9349 .05491 .0182 .0183 .0198 .0166 -.0020 .0019 .0002 |
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O5 .4016 .2513 .05458 .0176 .0184 .0186 .0152 -.0003 -.0015 .0020 |
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Oh6 .4555 .5661 .05460 .6 .0261 .0354 .0205 .0228 .0067 .0043 -.0013 |
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F6 .4555 .5661 .05460 .4 .0261 .0354 .0205 .0228 .0067 .0043 -.0013 |
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H .395 .634 .058 .6 .023 |
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|
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|
| |
|
Phengite |
| |
Smyth J R, Jacobsen S D, Swope R J, Angel R J, Arlt T, Domanik K, Holloway J R |
| |
European Journal of Mineralogy 12 (2000) 955-963 |
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Crystal structures and compressibilities of synthetic 2M_1 and 3T phengite micas |
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Sample: synthetic 3T |
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_database_code_amcsd 0006845 |
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5.2110 5.2110 29.689 90 90 120 P3_112 |
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atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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K .1239 .2477 1/6 .0347 .0280 .038 .0413 .0191 -.0018 0 |
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AlM2 -.1975 -.09875 0 .403 .0124 .0122 .0122 .0128 .0061 0 -.0006 |
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MgM2 -.1975 -.09875 0 .25 .0124 .0122 .0122 .0128 .0061 0 -.0006 |
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FeM2 -.1975 -.09875 0 .013 .0124 .0122 .0122 .0128 .0061 0 -.0006 |
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AlM3 .4550 .2275 0 .403 .0175 .015 .0131 .025 .0075 0 .001 |
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MgM3 .4550 .2275 0 .25 .0175 .015 .0131 .025 .0075 0 .001 |
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FeM3 .4550 .2275 0 .013 .0175 .015 .0131 .025 .0075 0 .001 |
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SiT1 .7900 .5815 .0903 .952 .0159 .0182 .0219 .0069 .0106 -.0012 .0005 |
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AlT1 .7900 .5815 .0903 .048 .0159 .0182 .0219 .0069 .0106 -.0012 .0005 |
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SiT2 .4714 .9221 .0900 .952 .0115 .0014 .0014 .029 -.0011 -.0011 -.0009 |
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AlT2 .4714 .9221 .0900 .048 .0115 .0014 .0014 .029 -.0011 -.0011 -.0009 |
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O1 .7564 .5698 .0361 .016 .008 .008 .022 -.004 .001 .001 |
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O2 .4973 .9267 .0367 .019 .018 .011 .018 -.001 -.000 .005 |
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O3 .6411 .7568 .1129 .021 .016 .028 .026 .016 -.002 -.003 |
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O4 .1273 .7350 .1092 .017 .015 .015 .021 -.011 .001 .001 |
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O5 .616 .252 .1124 .025 .042 .030 .021 .032 -.002 -.001 |
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Oh6 .133 .198 .0363 .6 .024 .032 .029 .023 .022 -.002 -.003 |
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F6 .133 .198 .0363 .4 .024 .032 .029 .023 .022 -.002 -.003 |
|
H .076 .280 .039 .6 .03 |
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|
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|
| |
|
Thaumasite |
|
Jacobsen S D, Smyth J R, Swope R J |
| |
Physics and Chemistry of Minerals 30 (2003) 321-329 |
|
Thermal expansion of hydrated six-coordinated silicon in thaumasite, |
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Ca3Si(OH)6(CO3)(SO4).12H2O |
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Sample: T = 130 K |
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Locality: unknown |
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_database_code_amcsd 0008763 |
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11.022 11.022 10.374 90 90 120 P6_3 |
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atom x y z Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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Ca .19400 .98719 .25133 .00576 .00591 .00699 .00471 .00346 -.00031 .00013 |
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Si 0 0 .00181 .00440 .0052 .0052 .0027 .00262 0 0 |
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C 1/3 2/3 .4603 .0067 .0060 .0060 .0080 .0030 0 0 |
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S 1/3 2/3 .98374 .0062 .0053 .0053 .0081 .00263 0 0 |
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O1 .39117 .22671 .2510 .0132 .0071 .0106 .0209 .0036 -.0021 -.0013 |
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O2 .26288 .40164 .2516 .0112 .0123 .0096 .0091 .0027 .0017 .0037 |
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O3 .0044 .3391 .0695 .0100 .0092 .0067 .0134 .0035 .0004 .0036 |
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O4 .0251 .3488 .4324 .0109 .0084 .0097 .0121 .0026 .0009 -.0032 |
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O5 .2004 .6227 .45773 .0102 .0065 .0089 .0150 .0037 .0002 .0000 |
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O6 .1914 .6230 .03244 .0104 .0076 .0104 .0124 .0040 .0028 .0014 |
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O7 .1317 .1245 .1055 .0057 .0064 .0066 .0031 .0026 .0007 .0000 |
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O8 .1313 .1247 .3958 .0061 .0038 .0047 .0067 .0000 .0004 .0000 |
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O9 1/3 2/3 .8406 .0103 .0122 .0122 .0063 .0061 0 0 |
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H74 .204 .184 .064 .013 |
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H83 .194 .181 .436 .014 |
|
H12 .371 .285 .248 .017 |
|
H19 .472 .264 .267 .032 |
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H25 .318 .475 .330 .04 |
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H26 .287 .438 .200 .014 |
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H35 .409 .073 .044 .029 |
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H36 .062 .413 .054 .018 |
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H45 .099 .452 .442 .028 |
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H46 .389 .043 .439 .030 |
|
|
| Download AMC data (View Text File)
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|
| |
|
Thaumasite |
|
Jacobsen S D, Smyth J R, Swope R J |
| |
Physics and Chemistry of Minerals 30 (2003) 321-329 |
|
Thermal expansion of hydrated six-coordinated silicon in thaumasite, |
|
Ca3Si(OH)6(CO3)(SO4).12H2O |
|
Sample: T = 298 K |
|
Locality: unknown |
|
_database_code_amcsd 0008764 |
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11.0538 11.0538 10.4111 90 90 120 P6_3 |
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atom x y z Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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Ca .19495 .98830 .25133 .01203 .01184 .01433 .01097 .00733 -.00018 .00019 |
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Si 0 0 .00178 .00889 .00962 .00962 .00744 .00481 0 0 |
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C 1/3 2/3 .4623 .0171 .0130 .0130 .0254 .0065 0 0 |
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S 1/3 2/3 .98382 .01382 .01157 .01157 .0183 .00579 0 0 |
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O1 .39147 .22797 .2552 .0292 .0167 .0199 .0470 .0062 -.0043 -.0005 |
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O2 .26162 .40268 .2511 .0252 .0266 .0181 .0241 .0061 .0054 .0043 |
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O3 .00286 .33941 .07047 .0229 .0193 .0167 .0315 .0081 -.0007 .0089 |
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O4 .0246 .34872 .43169 .00233 .0195 .0200 .0291 .0087 .0030 -.0063 |
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O5 .20088 .62300 .45809 .0257 .0149 .0230 .0386 .0091 .0004 -.0012 |
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O6 .19215 .62270 .03198 .0236 .0152 .0234 .0314 .0092 .0050 .0025 |
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O7 .13062 .12439 .10542 .0116 .0108 .0120 .0094 .0039 -.0003 -.0006 |
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O8 .13044 .12471 .39610 .0118 .0114 .0106 .0112 .0038 .0007 .0011 |
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O9 1/3 2/3 .84184 .0234 .0261 .0261 .0182 .01305 0 0 |
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H74 .203 .179 .068 .030 |
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H83 .196 .195 .431 .030 |
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H12 .382 .291 .234 .042 |
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H19 .477 .270 .276 .055 |
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H25 .304 .465 .325 .021 |
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H26 .300 .441 .201 .057 |
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H35 .417 .076 .048 .017 |
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H36 .069 .422 .056 .030 |
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H45 .097 .451 .443 .046 |
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H46 .386 .032 .434 .024 |
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| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
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| |
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