Braunite de Villiers J P R American Mineralogist 60 (1975) 1098-1104 The crystal structure of braunite with reference to its solid-solution behavior _database_code_amcsd 0000484 9.432 9.432 18.703 90 90 90 *I4_1/acd 0 -.25 .125 atom x y z occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) Mn1 0 .25 .125 .86 .0124 .0124 .0076 -.0063 0 0 Mg1 0 .25 .125 .13 .0124 .0124 .0076 -.0063 0 0 Ca1 0 .25 .125 .01 .0124 .0124 .0076 -.0063 0 0 Mn2 0 0 0 .97 .0055 .0064 .0048 -.0017 -.0008 .0001 Fe1 0 0 0 .03 .0055 .0064 .0048 -.0017 -.0008 .0001 Mn3 .03365 0 .25 .97 .0052 .0061 .0057 0 0 .0010 Fe2 .03365 0 .25 .03 .0052 .0061 .0057 0 0 .0010 Mn4 .23250 .4825 .125 .97 .0059 .0059 .0047 -.0006 .0004 -.0004 Fe3 .23250 .4825 .125 .03 .0059 .0059 .0047 -.0006 .0004 -.0004 Si 0 .25 .375 .0052 .0052 .0052 0 0 0 O1 .1494 .3549 .0544 .0113 .0082 .0076 -.0008 .0006 -.0013 O2 .1451 .0730 .0568 .0090 .0074 .0066 -.0009 -.0007 .0007 O3 .4219 .1340 .0747 .0104 .0089 .0081 .0006 -.0011 -.0014