Bassanite
Schmidt H, Paschke I, Freyer D, Voigt W
Acta Crystallographica B67 (2011) 467-475
Water channel structure of bassanite at high air humidity:
crystal structure of CaSO4*0.625H2O
Note: at 75% humidity
Locality: synthetic
_database_code_amcsd 0019834
13.8690 13.8690 12.71890 90 90 120 P3_221
atom      x      y       z  Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Ca1  .76903      0     1/6 .0126  .0162  .0130  .0076  .0065 -.0002 -.0004
Ca2  .49029 .77610  .33088 .0142  .0138  .0189  .0082  .0071 -.0005 -.0012
Ca3  .74268 .74268       0 .0122  .0154  .0154  .0074  .0088 -.0001  .0001
Ca4  .71424 .71424      .5 .0148  .0187  .0187  .0115  .0129  .0008 -.0008
Ca5  .50256 .77197 -.16455 .0135  .0134  .0148  .0102  .0054 -.0003 -.0013
Ca6  .78358      0     2/3 .0123  .0139  .0130  .0097  .0065  .0001  .0003
S1   .50186 .77388  .08244 .0099  .0110  .0113  .0065  .0050 -.0002 -.0002
S2   .77410 .99600  .41478 .0103  .0128  .0122  .0063  .0066  .0001  .0002
S3   .72701 .72106 -.24660 .0096  .0118  .0128  .0061  .0074  .0005 -.0007
S4   .21741 .72177  .24212 .0100  .0119  .0120  .0067  .0066  .0004 -.0006
O1    .6334  .6938  -.1736 .0160  .0150  .0203  .0126  .0087  .0053  .0009
O2    .1951  .6233   .1778 .0166  .0187  .0169  .0154  .0097  .0007 -.0063
O3    .4352  .7974   .0072 .0169  .0199  .0231  .0073  .0104 -.0038 -.0006
O4    .7339  .7999  -.3272 .0169  .0250  .0208  .0063  .0125 -.0013  .0032
O5    .5663  .7355   .0209 .0206  .0184   .035  .0128  .0163  .0010 -.0057
O6    .8680  .0603   .3412 .0164  .0167  .0199  .0113  .0083  .0039  .0015
O7    .8289  .7705  -.1815 .0175  .0160  .0281  .0111  .0130 -.0037 -.0029
O8    .7927  .9169   .4753 .0180  .0185  .0187  .0192  .0112  .0018  .0058
O9    .4298  .6907   .1594 .0151  .0158  .0171  .0052  .0028  .0040  .0046
O10   .2966  .7407   .3266 .0167  .0214  .0265  .0056  .0145 -.0035 -.0002
O11   .7664  .0720   .4902 .0163  .0229  .0194  .0103  .0133  .0005 -.0021
O12   .6738  .9397   .3496 .0178  .0155  .0173  .0165  .0051 -.0072 -.0016
O13   .5778  .8753   .1423 .0187  .0207  .0133  .0174  .0050 -.0063 -.0069
O14   .1128  .7027   .2901 .0200  .0131  .0230  .0239  .0091  .0101  .0043
O15   .2623  .8162   .1692 .0171  .0277  .0183  .0108  .0156  .0035  .0054
O16   .5018  .9431  -.1888 .0336   .022   .026   .051  .0103  .0043  .0107
O17   .9508      0     2/3 .0560   .023   .022   .123  .0108  -.005  -.011
O18   .7094  .6206  -.3009 .0199  .0257  .0156  .0200  .0116  .0021 -.0047
O19   .4803  .9522   .2989 .0663   .039   .047   .093   .006   .017  -.015
H1     .453   .985    .258  .099
H2     .545   .982    .277  .099
H3     .564   .993   -.205  .099
H4     .457   .966   -.181  .099
H5     .005   .060    .678  .099