Wang J, Becker U
American Mineralogist 94 (2009) 380-386
Structure and carbonate orientation of vaterite (CaCO3)
Locality: theoretical
Note: Coordinates corrected by Wang, Sept, 2009
_database_code_amcsd 0004854
7.290 7.290 25.302 90 90 120 P6_522
atom x y z
Ca1 .99061 .00939 .08333
Ca2 .69615 .30385 .08333
Ca3 .33860 .66140 .08333
C1 .05054 .37261 .99480
C2 0 .30905 .66667
O1 0 .13101 .66667
O2 .98950 .39074 .62171
O3 .96481 .28935 .94960
O4 .22645 .55089 .99617
O5 .96346 .28119 .03914
Becker U, Gasharova B
Physics and Chemistry of Minerals 28 (2001) 545-556
AFM observations and simulations of jarosite growth at the molecular scale:
probing the basis for the incorporation of foreign ions into jarosite
as a storage mineral
_database_code_amcsd 0008600
7.3110 7.3110 17.175 90 90 120 R-3m
atom x y z occ
K 0 0 0 .81
H3O 0 0 0 .19
Fe 0 .5 .5 .96
S 0 0 .30862
O1 0 0 .39399
O2 .22322 .77678 .94625
O3 .12707 .87293 .13500 .94
H .16750 .83250 .11693 .94
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