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Beryllium |
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Yang Y W, Coppens P |
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Acta Crystallographica A34 (1978) 61-65 |
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The electron density and bonding in beryllium metal as studied by |
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Fourier methods |
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Locality: synthetic |
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_database_code_amcsd 0009324 |
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2.2858 2.2858 3.5843 90 90 120 P6_3/mmc |
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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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Be 1/3 2/3 .75 .0072 .0072 .0066 .0036 0 0 |
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Eveite |
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Yang Y W, Stevenson R A, Siegel A M, Downs G W |
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Acta Crystallographica E67 (2011) i68-i68 |
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Redetermination of eveite, Mn2AsO4(OH), based on single-crystal X-ray diffraction data |
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Locality: Langban, Filipstad, Varmland, Sweden |
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_database_code_amcsd 0018489 |
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8.5478 8.7207 6.2961 90 90 90 Pnnm |
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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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Mn1 0 0 .24719 .01052 .01271 .01066 .00818 .00186 0 0 |
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Mn2 .35839 .13367 .5 .01082 .01072 .00927 .01247 .00027 0 0 |
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As1 .24335 .25667 0 .00735 .00733 .00605 .00868 -.00111 0 0 |
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O1 .3874 .3726 .5 .0101 .0105 .0079 .0119 -.0004 0 0 |
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O2 .4144 .3545 0 .0115 .0097 .0141 .0106 -.0056 0 0 |
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O3 .1033 .3922 0 .0171 .0099 .0084 .0331 .0015 0 0 |
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O4 .22306 .14338 .2163 .0131 .0141 .0143 .0108 -.0049 -.0023 .0026 |
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H1 .287 .394 .5 .042 |
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Lithiomarsturite |
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Yang H, Downs R T, Yang Y W |
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Acta Crystallographica E67 (2011) i73-i73 |
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Lithiomarsturite, LiCa2Mn2Si5O14(OH) |
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Locality: Foote mine, Kings Mountain, North Carolina, USA |
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Note: rruff.info/R100094 |
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_database_code_amcsd 0018492 |
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7.6467 11.7315 6.8100 91.874 94.465 105.933 P-1 |
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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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Li1 .6570 .1276 .3338 .067 .060 .126 .046 .067 .036 .035 |
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Ca1 .80601 .94132 .13944 .01028 .0128 .0071 .0100 .00122 .00179 -.00081 |
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Ca2 .23393 .52331 .28673 .01254 .0095 .0128 .0139 .00159 -.00014 -.00341 |
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Mn1 .59386 .64710 .06116 .00721 .00686 .00675 .00782 .00160 .00084 -.00022 |
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Mn2 .04394 .23677 .18152 .00722 .00669 .00570 .00900 .00153 .00000 -.00028 |
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Si1 .28154 .05291 .34656 .00840 .0086 .0066 .0092 .0012 -.0004 -.0006 |
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Si2 .46371 .32017 .42345 .00704 .0065 .0060 .0078 .0006 .0005 .0000 |
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Si3 .80739 .44983 .21522 .00627 .0060 .0054 .0070 .0011 .0002 -.0002 |
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Si4 .99738 .71828 .30096 .00756 .0076 .0058 .0088 .0012 .0005 -.0002 |
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Si5 .33975 .84444 .10838 .00758 .0071 .0072 .0085 .0021 .0009 .0000 |
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O1 .2071 -.00760 .5439 .0155 .0164 .0155 .0103 -.0036 .0035 .0019 |
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O2 .1231 .06860 .1893 .0116 .0107 .0119 .0118 .0030 -.0007 -.0001 |
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O3 .4399 .17592 .4144 .0104 .0111 .0059 .0135 .0020 -.0011 -.0011 |
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O4 .3253 .34697 .2519 .0108 .0096 .0102 .0118 .0025 -.0024 .0001 |
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O5 .5434 .62430 .3623 .0113 .0112 .0108 .0109 .0018 .0014 -.0026 |
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O6 .6815 .37564 .3790 .0107 .0085 .0119 .0104 .0001 .0017 .0028 |
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O7 .9617 .39040 .1616 .0116 .0100 .0103 .0155 .0044 .0033 -.0016 |
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O8 .6769 .47395 .0349 .0098 .0085 .0114 .0093 .0024 -.0003 .0014 |
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O9 .9282 .57625 .3373 .0103 .0123 .0052 .0123 .0010 -.0007 -.0002 |
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O10 .8758 .75807 .1281 .0118 .0107 .0114 .0142 .0043 .0003 .0037 |
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O11 .9976 .21112 .4905 .0170 .0269 .0094 .0118 -.0008 .0078 -.0032 |
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O12 .2081 .74122 .2372 .0109 .0078 .0118 .0126 .0010 .0019 .0036 |
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O13 .5208 .80942 .0672 .0127 .0109 .0127 .0164 .0053 .0046 .0018 |
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O14 .7740 .13142 .0878 .0121 .0138 .0121 .0100 .0032 -.0016 .0029 |
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O15 .3966 .96997 .2470 .0135 .0128 .0099 .0171 .0029 .0006 -.0036 |
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H1 .938 .117 .480 .040 |
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Pyrosmalite-(Fe) |
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Yang H, Downs R T, Yang Y W, Allen W H |
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Acta Crystallographica E68 (2011) i7-i8 |
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Pyrosmalite-(Fe), Fe8Si6O15(OH,Cl)10 |
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Locality: Burguillos del Cerro, Badajos, Spain |
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Note: sample rruff.info/R050158 |
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_database_code_amcsd 0018558 |
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13.3165 13.3165 7.0845 90 90 120 P-3m1 |
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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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Fe1 0 0 0 .01547 .0118 .0118 .0229 .00589 0 0 |
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Fe2 .25510 0 0 .01193 .01001 .00849 .01679 .00424 .00094 .00188 |
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Fe3 .5 0 0 .01004 .00893 .0089 .0123 .00444 .00070 .00141 |
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Fe4 .50261 .251306 .01962 .00953 .00747 .00783 .01318 .00373 .00033 .00016 |
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Si1 .43696 .10405 .62679 .00674 .0067 .0056 .00817 .00325 -.00031 -.00047 |
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O1 .34125 0 .5 .0126 .0101 .0098 .0178 .0049 -.0028 -.0056 |
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O2 .56373 .12746 .5610 .0113 .0089 .0146 .0122 .0073 .0002 .0005 |
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O3 .43070 .21535 .5580 .0122 .0176 .0094 .0124 .0088 -.0015 -.0008 |
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O4 .41964 .08283 .84971 .0100 .0105 .0116 .0084 .0060 .0004 .0013 |
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Cl1 .16942 .08471 .7741 .619 .0189 .0153 .0195 .0205 .0076 -.0003 -.00016 |
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OH1 .1647 .0824 .8785 .381 .0133 .018 .0133 .010 .0090 -.0013 -.0007 |
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Oh2 .33476 .16738 .1306 .0129 .0128 .0130 .0130 .0064 .0030 .0015 |
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Oh3 .58147 .16295 .1443 .0106 .0114 .0127 .0082 .0063 .0006 .0013 |
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Oh4 1/3 2/3 .1263 .0111 .0109 .0109 .0117 .0054 0 0 |
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Wat .1055 .1055 .5 .147 .069 |
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H1 .334 .1671 .255 .030 |
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H2 .5810 .162 .264 .030 |
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H3 1/3 2/3 .271 .030 |
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Lotharmeyerite |
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Yang Y W, Evans S H, Downs R T, Yang H |
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Acta Crystallographica E68 (2012) i9-i10 |
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Lotharmeyerite, Ca(Zn,Mn)2(AsO4)2(H2O,OH)2 |
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Locality: Mapimi, Durango, Mexico |
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Note: RRUFF.info/R060682 |
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_database_code_amcsd 0018604 |
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9.0727 6.2530 7.4150 90 116.739 90 C2/m |
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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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Ca1 0 0 0 .01360 .0185 .0120 .0108 0 .0070 0 |
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Zn1 .25 .25 .5 .512 .00936 .00931 .00899 .0080 .00002 .00232 -.00002 |
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Mn1 .25 .25 .5 .488 .00936 .00931 .00899 .0080 .00002 .00232 -.00002 |
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As1 .41579 0 .20474 .00864 .00787 .00860 .00895 0 .00336 0 |
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O1 .3390 .5 .4132 .0140 .0098 .0201 .0092 0 .0017 0 |
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O2 .3182 0 .3536 .0153 .0192 .0116 .0220 0 .0155 0 |
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O3 .03469 .2798 .2437 .0127 .0122 .0110 .0146 .0023 .0057 -.0005 |
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O4 .2569 0 -.0265 .0199 .0150 .0294 .0111 0 .0020 0 |
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H1 .440 .5 .464 .50 .040 |
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H2 .298 .5 .313 .040 |
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