|
Chondrodite |
 |
Gibbs G V, Ribbe P H, Anderson C P |
 |
American Mineralogist 55 (1970) 1182-1194 |
|
The crystal structures of the humite minerals. II. Chondrodite |
|
4.7284 10.2539 7.8404 109.059 90 90 P2_1/b |
|
atom x y z occ Biso |
|
Mg1 .5 0 .5 .95 .49 |
|
Fe1 .5 0 .5 .05 .49 |
|
Mg2 .0091 .1731 .3055 .45 |
|
Mg3 .4915 .8867 .0791 .43 |
|
Si .0768 .1441 .7038 .20 |
|
O1 .7787 .0009 .2937 .36 |
|
O2 .7280 .2404 .1252 .40 |
|
O3 .2255 .1682 .5275 .35 |
|
O4 .2649 .8546 .2943 .42 |
|
OH .2656 .0582 .1018 .35 .50 |
|
F .2656 .0582 .1018 .65 .50 |
|
|
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|
| |
|
Fluorapophyllite |
|
Colville A A, Anderson C P, Black P M |
|
American Mineralogist 56 (1971) 1222-1233 |
|
Refinement of the crystal structure of apophyllite I. X-ray diffraction and |
|
physical properties |
|
8.963 8.963 15.804 90 90 90 P4/mnc |
|
atom x y z occ B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
K 0 0 .5 .84 .006224 .006224 .004985 0 0 0 |
|
Na 0 0 .5 .16 .006224 .006224 .004985 0 0 0 |
|
Ca .1102 .2460 0 .001805 .002116 .000601 .000199 0 0 |
|
Si .2258 .0864 .1900 .001712 .001712 .000801 -.000093 -.000300 .000000 |
|
O1 .3635 .1365 .25 .002490 .002490 .000601 -.000311 -.000406 -.000406 |
|
O2 .0843 .1899 .2177 .002116 .003205 .001782 .000996 -.000106 -.000600 |
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O3 .2642 .1020 .0923 .003019 .003112 .001001 .000311 -.000406 -.000194 |
|
F 0 0 0 .001712 .001712 .002893 0 0 0 |
|
Wat4 .2128 .4498 .0900 .008216 .003517 .001501 -.000405 -.000106 -.000706 |
|
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|
| |
|
Apophyllite-(KF) |
|
Colville A A, Anderson C P, Black P M |
|
American Mineralogist 56 (1971) 1222-1233 |
|
Refinement of the crystal structure of apophyllite I. X-ray diffraction and |
|
physical properties |
|
8.963 8.963 15.804 90 90 90 P4/mnc |
|
atom x y z occ B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
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K 0 0 .5 .84 .006224 .006224 .004985 0 0 0 |
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Na 0 0 .5 .16 .006224 .006224 .004985 0 0 0 |
|
Ca .1102 .2460 0 .001805 .002116 .000601 .000199 0 0 |
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Si .2258 .0864 .1900 .001712 .001712 .000801 -.000093 -.000300 .000000 |
|
O1 .3635 .1365 .25 .002490 .002490 .000601 -.000311 -.000406 -.000406 |
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O2 .0843 .1899 .2177 .002116 .003205 .001782 .000996 -.000106 -.000600 |
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O3 .2642 .1020 .0923 .003019 .003112 .001001 .000311 -.000406 -.000194 |
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F 0 0 0 .001712 .001712 .002893 0 0 0 |
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Wat4 .2128 .4498 .0900 .008216 .003517 .001501 -.000405 -.000106 -.000706 |
|
|
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|
| |
|
Reichenbachite |
|
Anderson J B, Shoemaker G L, Kostiner E, Ruszala F A |
|
American Mineralogist 62 (1977) 115-121 |
|
The crystal structure of synthetic Cu5(PO4)2(OH)4, a polymorph of |
|
pseudomalachite |
|
9.186 10.684 4.461 90 92.31 90 P2_1/a |
|
atom x y z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Cu1 0 0 0 .001632 .000920 .017239 0 .002444 0 |
|
Cu2 .36470 .07582 .02040 .000772 .000810 .017616 .000229 -.000122 -.001050 |
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Cu3 .13548 .26393 .03540 .001128 .000767 .015225 .000382 -.001039 -.000735 |
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P .38740 .29890 .47930 .000712 .000723 .011199 -.000178 .000122 -.000157 |
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O1 -.0023 .1282 .2997 .001513 .001577 .016861 .000229 .000000 -.001627 |
|
O2 .2932 .2155 .2560 .000920 .000964 .013841 -.000051 -.001100 -.000892 |
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O3 .2896 .3826 .6570 .003086 .001424 .020636 .000535 .002933 -.001732 |
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O4 .4725 .2051 .6834 .001424 .001292 .013967 -.000484 -.001283 .000945 |
|
O5 .0724 .4202 .1625 .001246 .000635 .016106 -.000204 .000978 -.000052 |
|
O6 .1687 .0890 -.1646 .001039 .000131 .016484 -.000459 .000917 -.001155 |
|
|
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|
| |
|
Pseudomalachite |
|
Shoemaker G L, Anderson J B, Kostiner E |
|
American Mineralogist 62 (1977) 1042-1048 |
|
Refinement of the crystal structure of pseudomalachite |
|
4.4728 5.7469 17.032 90 91.043 90 P2_1/c |
|
atom x y z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Cu1 0 0 0 .015626 .007418 .001138 0 .001412 0 |
|
Cu2 .0461 .4726 .08560 .014751 .009538 .000655 .003210 -.000098 .000102 |
|
Cu3 -.0171 .3287 .25705 .015501 .006586 .000922 -.000973 -.001280 .000204 |
|
P .5255 .0942 .13480 .009375 .007418 .000638 -.000097 -.000098 .000000 |
|
O1 .7109 .1561 .0622 .014500 .011733 .000879 .000973 .000854 .000102 |
|
O2 .3242 .3059 .1511 .015251 .009538 .000776 .005545 -.000263 -.000230 |
|
O3 .7405 .0762 .2077 .014876 .006510 .000853 .000195 -.001149 .000204 |
|
O4 .3487 .8725 .1247 .017501 .011354 .001535 -.002918 -.000788 -.000026 |
|
OH5 .1722 .3201 -.0142 .012000 .008554 .000793 .001362 .000000 .000128 |
|
OH6 .1521 .0719 .3166 .011000 .006207 .000707 -.000875 -.000427 .000281 |
|
|
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|
| |
|
Ludjibaite |
|
Shoemaker G L, Anderson J B, Kostiner E |
|
American Mineralogist 66 (1981) 169-175 |
|
The crystal structure of a third polymorph of Cu5(PO4)2(OH)4 |
|
Note: related to pseudomalachite and ludjibaite |
|
4.445 5.873 8.668 103.62 90.35 93.02 P-1 |
|
atom x y z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Cu1 0 .5 .5 .010281 .003926 .003489 -.000494 -.002876 .000156 |
|
Cu2 0 0 0 .009393 .004080 .001762 -.001878 -.000669 .001042 |
|
Cu3 0 .5 0 .011170 .003310 .003947 -.000593 .003678 .000729 |
|
Cu4 .03434 -.03012 .32894 .011677 .006158 .001515 -.003657 .000201 .000781 |
|
P .5087 .3265 .22657 .005458 .004080 .001868 -.000692 .000268 .000521 |
|
O1 .6980 .3087 .0767 .012820 .006543 .002502 -.002471 .002274 .001198 |
|
O2 .7054 .2946 .3657 .010154 .006774 .002925 -.002471 -.002608 .001302 |
|
O3 .2844 .1029 .1873 .009900 .007390 .002114 -.004646 .000067 .000781 |
|
O4 .6632 .4524 .7330 .012693 .006466 .005815 .003756 .000869 .000521 |
|
OH5 .1695 .1955 .5272 .007743 .005388 .002114 -.000988 -.000535 .001198 |
|
OH6 .1551 .2078 .8721 .006981 .004618 .001938 -.000593 .000669 .000781 |
|
|
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|
| |
|
Amesite |
|
Anderson C S, Bailey S W |
|
American Mineralogist 66 (1981) 185-195 |
|
A new cation ordering pattern in amesite-2H2 |
|
Locality: Saranovskoye chromite deposit, North Urals Mountains, USSR |
|
5.307 9.195 14.067 90.1 90.3 90 C1 |
|
atom x y z occ Biso B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Si1 0 0 .0410 .513 0.0136 0.0035 0.0014 0.0013 0.0003 -.0001 |
|
Al1 0 0 .0410 .486 0.0136 0.0035 0.0014 0.0013 0.0003 -.0001 |
|
Si2 .0023 .3339 .0425 .513 0.0122 0.0031 0.0016 0.0008 0.0005 -.0002 |
|
Al2 .0023 .3339 .0425 .486 0.0122 0.0031 0.0016 0.0008 0.0005 -.0002 |
|
Si11 .0136 .0058 .5410 .513 0.0137 0.0031 0.0016 0.0012 0.0003 -.0001 |
|
Al11 .0136 .0058 .5410 .486 0.0137 0.0031 0.0016 0.0012 0.0003 -.0001 |
|
Si22 .5073 .1709 .5424 .513 0.0139 0.0032 0.0013 0.0006 0.0001 -.0001 |
|
Al22 .5073 .1909 .5024 .486 0.0139 0.0032 0.0013 0.0006 0.0001 -.0001 |
|
Mg1 .1695 .1683 .2377 .654 0.0115 0.0032 0.0015 0.0004 0.0005 0.0000 |
|
Al1 .1695 .1683 .2377 .339 0.0115 0.0032 0.0015 0.0004 0.0005 0.0000 |
|
Mg2 .6698 -.0031 .2374 .654 0.0135 0.0039 0.0018 0.0008 0.0002 -.0001 |
|
Al2 .6698 -.0031 .2374 .339 0.0135 0.0039 0.0018 0.0008 0.0002 -.0001 |
|
Mg3 .6763 .3335 .2377 .654 0.0116 0.0031 0.0015 0.0010 0.0003 -.0002 |
|
Al3 .6763 .3335 .2377 .339 0.0116 0.0031 0.0015 0.0010 0.0003 -.0002 |
|
Mg11 .3434 .3400 .7380 .654 0.0125 0.0031 0.0016 0.0008 0.0001 -.0003 |
|
Al11 .3434 .3400 .7380 .339 0.0125 0.0031 0.0016 0.0008 0.0001 -.0003 |
|
Mg22 .3433 .0115 .7367 .654 0.0132 0.0030 0.0015 0.0004 0.0002 0.0000 |
|
Al22 .3433 .0115 .7367 .339 0.0132 0.0030 0.0015 0.0004 0.0002 0.0000 |
|
Mg33 .8372 .1750 .7381 .654 0.0130 0.0032 0.0016 0.0012 0.0002 -.0001 |
|
Al33 .8372 .1750 .7381 .339 0.0130 0.0032 0.0016 0.0012 0.0002 -.0001 |
|
O1 -.0047 -.0019 .1585 0.0220 0.0059 0.0014 0.0020 -.0002 -.0002 |
|
O2 .0066 .3351 .1659 0.0150 0.0040 0.0016 0.0015 0.0001 0.0000 |
|
O3 .9768 .1603 .0025 0.0180 0.0037 0.0022 0.0008 0.0009 -.0004 |
|
O4 .7228 -.0422 .0005 0.0140 0.0048 0.0022 0.0000 0.0001 0.0003 |
|
O5 .7027 .3827 .0023 0.0130 0.0036 0.0022 0.0016 -.0002 -.0003 |
|
O11 .0274 .0092 .6582 0.0160 0.0044 0.0014 0.0013 0.0004 0.0001 |
|
O22 .4979 .1657 .6659 0.0150 0.0040 0.0015 0.0002 0.0003 -.0001 |
|
O33 .2862 .0478 .4983 0.0140 0.0044 0.0022 0.0007 0.0001 -.0010 |
|
O44 .4330 .3447 .5036 0.0180 0.0036 0.0021 0.0018 -.0010 0.0002 |
|
O55 .8071 .1229 .5031 0.0150 0.0039 0.0022 0.0024 0.0009 0.0000 |
|
Oh1 .5071 .1607 .1656 0.0250 0.0078 0.0014 0.0000 0.0005 -.0003 |
|
Oh2 .3447 .0004 .3062 0.0230 0.0066 0.0015 -.0033 0.0010 -.0004 |
|
Oh3 .3388 .3373 .3071 0.0240 0.0042 0.0015 0.0014 0.0000 0.0002 |
|
Oh4 .8345 .1594 .3067 0.0140 0.0101 0.0014 0.0027 0.0009 0.0005 |
|
Oh11 -.0009 .3523 .6659 0.0200 0.0051 0.0014 0.0014 0.0001 0.0002 |
|
Oh22 .6859 .3562 .8057 0.0160 0.0051 0.0016 0.0003 0.0005 -.0006 |
|
Oh33 .6573 .0078 .8074 0.0180 0.0042 0.0015 0.0003 -.0001 0.0002 |
|
Oh44 .1815 .1651 .8070 0.0210 0.0042 0.0014 0.0020 0.0005 0.0004 |
|
H1 .507 .156 .104 2. |
|
H2 .304 .037 .365 2. |
|
H3 .362 .346 .365 2. |
|
H4 .818 .133 .368 2. |
|
H11 .982 .387 .624 2. |
|
H22 .689 .382 .869 2. |
|
H33 .677 .962 .863 2. |
|
H44 .145 .151 .871 2. |
|
|
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|
| |
|
Melanterite |
|
Anderson J L, Peterson R C, Swainson I P |
| |
The Canadian Mineralogist 45 (2007) 457-469 |
|
The atomic structure and hydrogen bonding of deuterated melanterite, FeSO4*7D2O |
|
Locality: synthetic |
|
14.0774 6.5039 11.0506 90 105.604 90 P2_1/c |
|
atom x y z occ Uiso |
|
Fe1 0 0 0 .006 |
|
Fe2 .5 .5 0 .005 |
|
S .2294 .475 .176 .007 |
|
O1 .2076 .472 .038 .034 |
|
O2 .1415 .537 .215 .015 |
|
O3 .3109 .618 .229 .016 |
|
O4 .2544 .266 .224 .026 |
|
Ow1 .116 .388 .432 .053 |
|
Ow2 .106 .954 .182 .034 |
|
Ow3 .032 .787 .432 .030 |
|
Ow4 .480 .454 .178 .036 |
|
Ow5 .433 .283 .442 .038 |
|
Ow6 .355 .855 .439 .030 |
|
Ow7 .363 .002 .108 .037 |
|
D11 .148 .262 .459 .94 .039 |
|
H11 .148 .262 .459 .06 .039 |
|
D12 .120 .428 .352 .94 .050 |
|
H12 .120 .428 .352 .06 .050 |
|
D22 .117 .816 .206 .94 .041 |
|
H22 .117 .816 .206 .06 .041 |
|
D24 .156 .050 .208 .94 .044 |
|
H24 .156 .050 .208 .06 .044 |
|
D31 .086 .874 .406 .94 .017 |
|
H31 .086 .874 .406 .06 .017 |
|
D32 .981 .882 .382 .94 .038 |
|
H32 .981 .882 .382 .06 .038 |
|
D43 .425 .520 .202 .94 .033 |
|
H43 .425 .520 .202 .06 .033 |
|
D47 .531 .464 .253 .94 .051 |
|
H47 .531 .464 .253 .06 .051 |
|
D54 .377 .286 .368 .94 .040 |
|
H54 .377 .286 .368 .06 .040 |
|
D57 .414 .309 .509 .94 .005 |
|
H57 .414 .309 .509 .06 .005 |
|
D6l .300 .919 .403 .94 .033 |
|
H6l .300 .919 .403 .06 .033 |
|
D63 .334 .774 .368 .94 .050 |
|
H63 .334 .774 .368 .06 .050 |
|
D74 .322 .080 .149 .94 .042 |
|
H74 .322 .080 .149 .06 .042 |
|
D76 .335 .884 .093 .94 .096 |
|
H76 .335 .884 .093 .06 .096 |
|
|
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|
| |
|
Tellurantimony |
|
Anderson T L, Krause H B |
 |
Acta Crystallographica B30 (1974) 1307-1310 |
|
Refinement of the Sb2Te3 and Sb2Te3Se structures and |
|
their relationship to nonstoichiometric Sb2Te(3-y)Se(y) compounds |
|
Locality: synthetic |
|
Sample: T = 29 C |
|
4.264 4.264 30.458 90 90 120 R-3m |
|
atom x y z Biso |
|
Sb 0 0 .3988 1.4 |
|
Te1 0 0 .7872 .5 |
|
Te2 0 0 0 .8 |
|
|
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|
| |
|
Sb2Te3Se |
| |
Anderson T L, Krause H B |
|
Acta Crystallographica B30 (1974) 1307-1310 |
|
Refinement of the Sb2Te3 and Sb2Te3Se structures and |
|
their relationship to nonstoichiometric Sb2Te(3-y)Se(y) compounds |
|
Locality: synthetic |
|
Sample: T = 29 C |
|
4.188 4.188 29.937 90 90 120 R-3m |
|
atom x y z Biso |
|
Sb 0 0 .3942 1.5 |
|
Te 0 0 .7854 .9 |
|
Se 0 0 0 1.1 |
|
|
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|
| |
|
Kosnarite |
|
Sljukic M, Matkovic B, Prodic B, Anderson D |
|
Zeitschrift fur Kristallographie 130 (1969) 148-161 |
|
The crystal structure of KZr2(PO4)3 |
|
Locality: synthetic |
|
8.71 8.71 23.89 90 90 120 R-3c |
|
atom x y z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
K 0 0 0 .0166 .0166 .0006 .0083 0 0 |
|
Zr 0 0 .1497 .0018 .0018 .0002 .0009 0 0 |
|
P -.2870 0 .25 .0016 .0016 .0003 .0008 0 .0000 |
|
O1 .3067 .4685 .2628 .0063 .0044 .0004 .0022 .0000 -.0009 |
|
O2 .1680 .2112 .1994 .0064 .0042 .0003 .0021 .0000 -.0003 |
|
|
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|
| |
|
Gatehouseite |
|
Ruszala F A, Anderson J B, Kostiner E |
| |
Inorganic Chemistry 16 (1977) 2417-2422 |
|
Crystal structures of two isomorphs of arsenoclasite: |
|
Co5(PO4)2(OH)4 and Mn5(PO4)2(OH)4 |
|
Locality: synthetic |
|
9.110 18.032 5.6923 90 90 90 P2_12_12_1 |
|
atom x y z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Mn1 .37734 .12443 .4464 .002982 .000823 .007098 .000061 -.000048 -.000049 |
|
Mn2 .39044 .02892 .9493 .003314 .000746 .007638 -.000137 .000145 .000000 |
|
Mn3 .35093 .22503 .9350 .003404 .000846 .007330 -.000137 .000482 -.000097 |
|
Mn4 .74725 .93286 .7653 .003073 .000792 .007716 .000015 -.000193 .000000 |
|
Mn5 .50318 .81984 .0860 .003344 .000946 .007253 .000122 -.000096 -.000122 |
|
P1 .6787 .12243 .8052 .002169 .000761 .005401 .000076 .000096 -.000146 |
|
P2 .4297 .87349 .6197 .002500 .000700 .005864 .000076 -.000048 .000049 |
|
O1 .7440 .8566 .0742 .002892 .000900 .007793 -.000183 .000048 .000049 |
|
O2 .5093 .1271 .7760 .002741 .001069 .008719 -.000289 -.000723 .000219 |
|
O3 .7260 .1713 .0110 .002741 .000884 .008641 .000198 -.000820 -.000268 |
|
O4 .7177 .0424 .8803 .004097 .000661 .007947 .000107 -.000386 -.000317 |
|
O5 .2603 .8755 .6195 .002651 .000992 .007793 -.000152 .000241 -.000268 |
|
O6 .4959 .9297 .7944 .003042 .001061 .009953 .000122 -.000386 -.000706 |
|
O7 .4833 .8908 .3715 .003073 .000923 .006712 -.000030 .000096 .000268 |
|
O8 .4820 .7976 .7113 .003524 .000730 .007870 .000061 .000289 .000000 |
|
OH9 .4675 .2175 .2538 .003163 .000861 .006790 -.000243 .000096 .000000 |
|
OH10 .2648 .7950 .1190 .003555 .000853 .008256 -.000061 -.000241 -.000365 |
|
OH11 .2545 .0434 .6427 .003765 .000869 .007716 .000030 .000241 -.000049 |
|
OH12 .5181 .0481 .2704 .003163 .000761 .008719 .000335 -.000579 -.000097 |
|
|
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|
| |
|
Co5(OH)4(PO4)2 |
| |
Ruszala F A, Anderson J B, Kostiner E |
| |
Inorganic Chemistry 16 (1977) 2417-2422 |
|
Crystal structures of two isomorphs of arsenoclasite: Co5(PO4)2(OH)4 and Mn5(PO4)2(OH)4 |
|
Locality: synthetic |
|
8.903 17.3970 5.5154 90 90 90 P2_12_12_1 |
|
atom x y z Biso |
|
Co1 .3772 .12597 .4463 .37 |
|
Co2 .3815 .03206 .9533 .39 |
|
Co3 .3566 .22173 .9309 .40 |
|
Co4 .7496 .93130 .7671 .44 |
|
Co5 .5066 .82190 .0864 .46 |
|
P1 .6801 .1203 .8106 .24 |
|
P2 .4293 .8718 .6250 .26 |
|
O1 .7422 .8582 .0679 .43 |
|
O2 .5076 .1227 .7788 .41 |
|
O3 .7277 .1735 .0213 .56 |
|
O4 .7273 .0399 .8966 .47 |
|
O5 .2557 .8731 .6203 .37 |
|
O6 .4972 .9293 .8110 .67 |
|
O7 .4843 .8905 .3711 .50 |
|
O8 .4815 .7928 .7220 .55 |
|
OH9 .4666 .2199 .2531 .51 |
|
OH10 .2615 .7972 .1215 .52 |
|
OH11 .2576 .0412 .6385 .43 |
|
OH12 .5159 .0512 .2675 .46 |
|
|
| Download AMC data (View Text File)
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|
| |
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