Schullerite
Sokolova E, Hawthorne F C, Abdu Y A
The Canadian Mineralogist 51 (2013) 715-72
From structure topology to chemical composition. XV. Titanium silicates:
revision of the crystal structure and chemical formula of schullerite,
Na2Ba2Mg2Ti2(Si2O7)2O2F2, from the Eifel volcanic region, Germany
Locality: Eifel volcanic region, Germany
_database_code_amcsd 0020054
5.396 7.071 10.226 99.73 99.55 90.09 P-1
atom         x       y       z  occ   Uiso U(1,1) U(2,2) U(3,3) U(1,2)  U(1,3) U(2,3)
TiMH    .31624  .29918  .70911 .835 .00764 .00608 .00731 .00961 .00015  .00141 .00162
Fe3+MH  .31624  .29918  .70911 .105 .00764 .00608 .00731 .00961 .00015  .00141 .00162
NbMH    .31624  .29918  .70911 .045 .00764 .00608 .00731 .00961 .00015  .00141 .00162
ZrMH    .31624  .29918  .70911  .01 .00764 .00608 .00731 .00961 .00015  .00141 .00162
AlMH    .31624  .29918  .70911 .005 .00764 .00608 .00731 .00961 .00015  .00141 .00162
Si1     .18162  .41608  .27263      .00858  .0082  .0068  .0108 .00025  .00191 .00163
Si2     .17716  .97192  .27515      .00823  .0076  .0070  .0102 .00044  .00153 .00183
BaAP    .27134  .76552  .56608 .785 .00990 .00889 .00793 .01328 .00053  .00245 .00234
SrAP    .27134  .76552  .56608  .07 .00990 .00889 .00793 .01328 .00053  .00245 .00234
KAP     .27134  .76552  .56608  .07 .00990 .00889 .00793 .01328 .00053  .00245 .00234
MgMO1   .25709  .11913  .99788 .395 .01566  .0199  .0129  .0137 -.0020  .00105  .0028
Fe2+MO1 .25709  .11913  .99788 .355 .01566  .0199  .0129  .0137 -.0020  .00105  .0028
NaMO1   .25709  .11913  .99788 .165 .01566  .0199  .0129  .0137 -.0020  .00105  .0028
Fe3+MO1 .25709  .11913  .99788 .085 .01566  .0199  .0129  .0137 -.0020  .00105  .0028
NaMO2   .24601 -.37376 -.00081  .55 .01901  .0134  .0175  .0242  .0004 -.00166  .0028
CaMO2   .24601 -.37376 -.00081 .215 .01901  .0134  .0175  .0242  .0004 -.00166  .0028
MnMO2   .24601 -.37376 -.00081  .15 .01901  .0134  .0175  .0242  .0004 -.00166  .0028
Fe2+MO2 .24601 -.37376 -.00081 .085 .01901  .0134  .0175  .0242  .0004 -.00166  .0028
O1       .0475  1.0985  .65434       .0118  .0086  .0093  .0182 -.0014   .0035  .0028
O2       .1185   .9202  .11411       .0203  .0200  .0291  .0112  .0038   .0016  .0030
O3      -.0473   .5214  .33847       .0126  .0098  .0100  .0187  .0025   .0037  .0033
O4       .4457   .8997  .34327       .0114  .0086  .0095  .0158  .0020   .0011  .0021
O5       .8030   .7921  .67156       .0146  .0138  .0067  .0245  .0006   .0045  .0047
O6       .4491   .5233  .34310       .0125  .0095  .0093  .0192 -.0014   .0024  .0036
O7       .1379   .3824  .11218       .0224  .0253  .0299  .0114 -.0016   .0042  .0011
OXOM     .3699   .3312  .88348       .0215  .0189  .0301  .0159  .0023   .0061  .0016
FXOA     .3874   .8679  .88901       .0332  .0283  .0445  .0267 -.0070   .0063  .0045