Colemanite
Burns P C, Hawthorne F C
The Canadian Mineralogist 31 (1993) 297-304
Hydrogen bonding in colemanite: An X-ray and structure-energy study
_database_code_amcsd 0005295
8.712 11.247 6.091 90 110.12 90 P2_1/a
atom      x      y      z   occ  Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Ca    .6348 .21106 .73664   .94 .0102  .0094  .0118  .0073  .0007  .0002  .0003
B1    .3343  .2126  .3136       .0075  .0065  .0087  .0069 -.0001  .0019  .0003
B2    .0397  .1709  .1622       .0066  .0059  .0069  .0065  .0002  .0014 -.0004
B3    .2207  .0523  .4962       .0069  .0069  .0080  .0058 -.0005  .0023 -.0001
O1   -.0182 .24675  .3156       .0091  .0063  .0114  .0088  .0018  .0017 -.0031
O2    .1886  .2314  .1390       .0081  .0049  .0112  .0074 -.0009  .0011  .0026
Oh3  -.0798  .1639 -.0724       .0102  .0083  .0115  .0072  .0018 -.0020 -.0020
O4    .3422  .1480  .5098       .0107  .0088  .0142  .0069 -.0044 -.0003  .0036
O5    .0872 .05558   .271       .0076  .0074  .0063  .0072 -.0004  .0000 -.0001
Oh6   .2945  -.066  .5144       .0130  .0172  .0100  .0103  .0057  .0026  .0012
Oh7   .1668   .077  .6972       .0108  .0120  .0128  .0090 -.0018  .0054 -.0012
OW8   .6137  .0187  .9008       .0178  .0190  .0166  .0173 -.0003  .0056  .0028
H1    -.075   .085  -.130       .0200
H2     .334  -.101   .669       .0200
H3      .08   .025   .699       .0200
H4     .701  -.025   .010       .0200
H5     .516  -.013   .919       .0200