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