Bassanite
Bushuev N N
Doklady Akademii Nauk SSSR 255 (1980) 1104-1109
On the structural features of CaSO4*0,5H2O and CaSO4*0,67H2O
_database_code_amcsd 0019825
12.028 12.674 6.927 90 90 90.21 B2
atom      x     y      z  occ B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3)
Ca1   .0004 .2504 -.0030       .0007  .0007  .0045 -.0002 -.0008 -.0005
Ca2   .7370 .4148  .1942       .0013  .0004  .0074  .0010  .0021  .0027
Ca3   .2819 .0855  .1592       .0013  .0011  .0087  .0001 -.0026  .0021
S1        0     0      0       .0008  .0009  .0030  .0001      0      0
S2        0    .5 -.0021       .0017  .0012  .0094 -.0005      0      0
S3    .7251 .1631  .1916       .0015  .0014  .0062 -.0002  .0020  .0006
S4    .2757 .3305  .1602       .0015  .0004 -.0031  .0003 -.0002 -.0019
O1    .5604 .4287  .3682       .0005  .0024  .0099  .0006  .0050 -.0011
O2    .9275 .4404  .1307       .0021  .0022  .0051 -.0025  .0026  .0028
O3    .2920 .3883 -.0149       .0011  .0047  .0235 -.0039  .0040  .0113
O4    .0752 .0708  .1114       .0030  .0002  .0070 -.0011  .0033 -.0044
O5    .6272 .2283  .2346       .0029  .0021  .0144  .0018  .0013 -.0010
O6    .3709 .2628  .2190       .0023  .0031  .0276  .0036 -.0011  .0062
O7    .6943 .0863  .0319       .0021  .0048  .0104  .0027 -.0062 -.0127
O8    .8247 .2395  .1295       .0007  .0011  .0094 -.0003  .0073 -.0010
O9    .1913 .2607  .1480       .0022  .0023  .0193 -.0040 -.0031  .0031
O10   .7467 .0902  .3292       .0018  .0018  .0074  .0012  .0002 -.0029
O11   .2427 .4022  .3368       .0008  .0023  .0153 -.0002  .0054 -.0060
O12   .4342 .0757  .3943       .0036  .0028  .0115  .0011 -.0006  .0041
Wat13 .0006 .2519  .3467 .662  .0079  .0106  .0148 -.0062  .0061  .0098
Wat14 .9427 .0584  .4955 .818  .0070  .0085  .0305 -.0015  .0010 -.0216
Wat15 .0467 .3905  .4782 .505  .0130  .0035  .0177  .0080 -.0035  .0019