Gaudefroyite
Hoffmann C, Armbruster T, Kunz M
European Journal of Mineralogy 9 (1997) 7-19
Structure refinement of (001) disordered gaudefroyite Ca4Mn3[(BO3)3(CO3)O3]:
Jahn-Teller-distortion in edge-sharing chains of MnO6 octahedra
_database_code_amcsd 0006635
10.589 10.589 5.891 90 90 120 P6_3/m
atom      x      y     z occ  Uiso U(1,1) U(2,2) U(3,3) U(1,2)  U(1,3) U(2,3)
Ca1     1/3    2/3   1/4     .0072  .0056  .0056  .0104  .0028      .0     .0
Ca2  .13169 .83212   1/4     .0081  .0074  .0070  .0097  .0034      .0     .0
Mn        0    1/2     0     .0046  .0042  .0046  .0041  .0016 -.00078 .00026
B     .2179  .7685   3/4     .0062  .0045  .0058  .0084  .0027      .0     .0
C         0      0 .0699  .5 .0088   .009   .009   .008  .0046      .0     .0
O1    .0926  .4727   1/4     .0057  .0053  .0084  .0046  .0044      .0     .0
O2    .3169  .9160   3/4     .0097  .0099  .0059  .0114  .0026      .0     .0
O3    .3030  .4722 .5439     .0083  .0067  .0129  .0064  .0056   .0002  .0001
O4    .0534  .9134 .5738  .5 .0129   .017  .0140   .013  .0113   .0022 -.0001