Preobrazhenskite
Burns P C, Hawthorne F C
The Canadian Mineralogist 32 (1994) 387-396
Structure and hydrogen bonding in preobrazhenskite, a complex heteropolyhedral
borate
_database_code_amcsd 0005367
16.291 9.181 10.571 90 90 90 Pbcn
atom      x      y      z  Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Mg1       0  .4283    .25        .0056  .0055  .0078      0  .0003      0
Mg2  .16602 .06238 .41426        .0060  .0055  .0062  .0004      0 -.0001
B1        0  .1388    .25        .0073  .0063  .0064      0  .0011      0
B2    .0888  .1852  .0696        .0092  .0072  .0086 -.0009  .0008  .0007
B3    .1038  .9591  .1976        .0060  .0076  .0065  .0001 -.0007  .0002
B4    .1012  .7022  .1200        .0074  .0042  .0058 -.0002      0 -.0005
B5    .2122  .7785  .2614        .0083  .0071  .0055      0  .0007  .0001
B6    .1721  .3557  .4096        .0079  .0065  .0073 -.0007  .0021 -.0002
H3     .126   .351  -.027 .0150
H6        0   .825    .25 .0150
H7     .009   .609   .065 .0150
H11    .230   .434   .545 .0150
H12    .136   .488   .299 .0150
O1   .06782  .0493  .2943        .0067  .0074  .0061  .0011 -.0004 -.0007
O2   .03051  .2389  .1497        .0091  .0061  .0096      0  .0021  .0017
Oh3   .1236  .2678 -.0231        .0307  .0105  .0223  .0024  .0160  .0057
O4   .11387  .0420  .0758        .0100  .0074  .0074  .0017  .0028  .0011
O5   .18564  .9202  .2493        .0071  .0067  .0118  .0007 -.0022 -.0015
Oh6  .05602  .8269  .1729        .0065  .0058  .0086 -.0005  .0019 -.0010
Oh7  .04590  .5744  .1171        .0108  .0089  .0096 -.0035 -.0032  .0019
O8   .13128  .7432 -.0041        .0079  .0065  .0062  .0007  .0021  .0005
O9   .17179  .6660  .2032        .0079  .0066  .0086  .0009 -.0026  .0011
O10  .28184  .7489  .3281        .0085  .0076  .0110  .0006 -.0032 -.0017
Oh11 .27252  .9609  .4745        .0105  .0102  .0079  .0041  .0015  .0015
Oh12 .38678  .9396  .3345        .0087  .0095  .0122  .0014  .0012  .0053