Braunite
de Villiers J P R
American Mineralogist 65 (1980) 756-765
The crystal structure of braunite II and its relation to bixbyite and braunite
Locality: Wessels mine, near Hotazel, South Africa
_database_code_amcsd 0000788
9.431 9.431 37.774 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)
Ca        0   .25    .125     0.0044 0.0044 0.0055 -.0003      0      0
Mn1       0   .25 -.00918 .83 0.0074 0.0103 0.0063 0.0029      0      0
Fe1       0   .25 -.00918 .17 0.0074 0.0103 0.0063 0.0029      0      0
Mn2   .2097     0     .25 .83 0.0063 0.0094 0.0074      0      0 0.0025
Fe2   .2097     0     .25 .17 0.0063 0.0094 0.0074      0      0 0.0025
Mn3   .2408 .4908    .125 .83 0.0073 0.0073 0.0063 0.0001 -.0005 0.0005
Fe3   .2408 .4908    .125 .17 0.0073 0.0073 0.0063 0.0001 -.0005 0.0005
Mn4   .0312 .0006  .06290 .83 0.0057 0.0069 0.0077 0.0007 0.0005 -.0017
Fe4   .0312 .0006  .06290 .17 0.0057 0.0069 0.0077 0.0007 0.0005 -.0017
Mn5  -.0096 .0044  .18772 .83 0.0046 0.0060 0.0062 -.0006 -.0002 -.0002
Fe5  -.0096 .0044  .18772 .17 0.0046 0.0060 0.0062 -.0006 -.0002 -.0002
Si        0   .25    .375     0.0049 0.0049 0.0057      0      0      0
O1    .1197 .1715   .0256     0.0108 0.0106 0.0067 0.0030 -.0011 0.0008
O2    .3314 .4010   .0311     0.0071 0.0076 0.0066 -.0007 0.0012 0.0013
O3    .3982 .1227   .0412     0.0037 0.0097 0.0112 -.0007 0.0019 0.0044
O4    .1178 .4071   .0897     0.0057 0.0057 0.0061 -.0013 -.0022 0.0028
O5    .1701 .1121   .0909     0.0067 0.0083 0.0052 0.0006 -.0012 0.0021
O6    .3874 .3361   .1004     0.0077 0.0095 0.0064 0.0001 -.0003 -.0003