Titantaramellite
Mazzi F, Rossi G
American Mineralogist 65 (1980) 123-128
The crystal structure of taramellite
Note: y-coordinate of Ba2 changed from .75 to reproduce reported bond lengths
Locality: Rush Creek, Fresno County, California, USA
_database_code_amcsd 0000773
12.220 13.952 7.128 90 90 90 *Pmmn
-.25 -.25 0
atom     x     y      z occ B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3)
Ba1    .75   .25  .2362     0.0012 0.0011 0.0141      0      0      0
Ba2    .25   .25  .4671     0.0022 0.0007 0.0108      0      0      0
Ba3    .25 .4716  .0078     0.0013 0.0011 0.0039      0      0 -.0002
Ti   .6285 .5026  .4758 .75 0.0014 0.0010 0.0035 0.0001 -.0002 -.0003
Fe   .6285 .5026  .4758 .25 0.0014 0.0010 0.0035 0.0001 -.0002 -.0003
Si1  .4896 .3659  .2062     0.0008 0.0005 0.0024 0.0000 0.0000 -.0002
Si2  .4736 .6441  .2051     0.0010 0.0005 0.0025 0.0000 0.0001 0.0001
B      .25 .6585  .2787     0.0004 0.0000 0.0013      0      0      0
O1   .5087   .25  .2217     0.0029 0.0005 0.0064      0 -.0013      0
O2   .5191   .75  .2656     0.0020 0.0004 0.0047      0 -.0005      0
O3     .25 .5754  .4094     0.0028 0.0008 0.0049      0      0 0.0006
O4     .75 .5711  .3609     0.0078 0.0010 0.0045      0      0 -.0005
O5   .5383 .6090  .0162     0.0013 0.0012 0.0028 0.0003 0.0002 0.0001
O6   .3810 .3994  .3149     0.0012 0.0012 0.0033 0.0001 0.0004 -.0006
O7   .6066 .4118  .2628     0.0013 0.0011 0.0046 0.0000 -.0003 -.0006
O8   .3453 .6477  .1458     0.0007 0.0012 0.0053 0.0000 0.0003 -.0006
O9   .4938 .5718  .3741     0.0025 0.0009 0.0027 -.0002 0.0002 0.0006
O10    .25   .75  .3780     0.0020 0.0014 0.0022      0      0      0
Cl     .25   .25 -.0049 .95 0.0023 0.0011 0.0033      0      0      0