Freyer D, Reck G, Bremer M, Voigt W
Monatshefte fur Chemie 130 (1999) 1179-1193
Thermal behaviour and crystal structure of sodium-containing hemihydrates
of calcium sulfate
Note: subcell
Locality: synthetic
_database_code_amcsd 0014668
12.0890 6.903 6.3537 90 90.089 90 C2
atom x y z occ Uiso
Ca(1) .2685 .1884 .6671 .033
Ca(2) 0 -.0066 0 .572 .021
Na(2) 0 -.0066 0 .428 .021
S(1) 0 .0040 .5 .019
S(2) .2726 .1842 .1690 .017
O(1) .0710 .1244 .6354 .037
O(2) .1782 .1464 .0203 .043
O(3) .3691 .2302 .0422 .041
O(4) .2453 .3417 .3020 .042
O(5) .2988 .0143 .2934 .034
O(6) .0655 -.1235 .3584 .034
Wat .0430 .5030 .3120 .71 .119
Na(3) 0 .3880 0 .428 .100
Note: supercell
_database_code_amcsd 0014669
24.1781 13.805 12.7074 90 90.089 90 C2
Ca .1399 .0987 .3338 .042
Ca .1275 .6020 .3348 .052
Ca .3615 .0879 .1673 .029
Ca .3706 .5935 .1652 .050
Ca .3867 .3413 .3341 .031
Ca .3813 .8405 .3352 .044
Ca .1115 .3490 .1656 .042
Ca .1198 .8499 .1628 .061
Ca .5 .0089 0 .519 .022
Na .5 .0089 0 .48 .022
Ca .5 -.0155 .5 .806 .037
Na .5 -.0155 .5 .18 .037
Ca .5 .4838 0 .856 .026
Na .5 .4838 0 .15 .026
Ca .5 .5092 .5 .335 .010
Na .5 .5092 .5 .66 .010
Ca .2469 .2448 .0014 .320 .021
Na .2469 .2448 .0014 .693 .021
Ca .2528 .2438 .4989 .710 .033
Na .2528 .2438 .4989 .288 .033
Na .5 .7150 0 .15 .700
Na .5 .7341 .5 .66 .280
Na .5 .2380 0 .48 .510
Na .5 .2164 .5 .18 .260
Na .2772 .4685 -.0345 .69 .281
Na .2285 .4702 .5200 .29 .310
S .5029 .5017 .2474 .027
S .4967 .0013 .2543 .026
S .2500 .2572 .2505 .025
S .2503 .7454 .2502 .027
S .1357 .0966 .0826 .026
S .1378 .5953 .0832 .024
S .3645 .0908 .4177 .026
S .3620 .5899 .4164 .022
S .3843 .3385 .0814 .031
S .3888 .8440 .0872 .024
S .1159 .3431 .4194 .013
S .1123 .8464 .4134 .022
O .5437 .5630 .3016 .052
O .5313 .0589 .3258 .098
O .4574 .0645 .1970 .027
O .4699 .5621 .1736 .041
O .2886 .3188 .3115 .024
O .2841 .8061 .3233 .059
O .2129 .3173 .1882 .073
O .2166 .8085 .1824 .151
O .0857 .0733 .0209 .115
O .0960 .5639 .0053 .044
O .4172 .0888 .4778 .070
O .4068 .5753 .4945 .042
O .3315 .3362 .0214 .044
O .3426 .8314 .0124 .055
O .1643 .3197 .4854 .074
O .1539 .8123 .4889 .061
O .1818 .1170 .0111 .058
O .1889 .6237 .0284 .043
O .3190 .1147 .4912 .069
O .3123 .6248 .4719 .066
O .4291 .3630 .0078 .052
O .4387 .8778 .0310 .053
O .0684 .3611 .4901 .049
O .0614 .8766 .4674 .056
O .1251 .1781 .1523 .027
O .1156 .6741 .1479 .027
O .3671 .1658 .3358 .140
O .3791 .6605 .3370 1.136
O .3807 .4118 .1642 .140
O .3743 .9167 .1675 .140
O .1268 .4264 .3536 .041
O .1339 .9259 .3489 .019
O .1497 .0095 .1462 .039
O .1505 .5116 .1542 .043
O .3551 -.0045 .3695 .085
O .3496 .4963 .3650 .111
O .3942 .2426 .1286 .068
O .4010 .7596 .1370 .097
O .1030 .2580 .3525 .070
O .0973 .7631 .3432 .052
O .5323 -.0427 .1709 .032
O .5310 .4266 .1854 .018
O .4658 .4571 .3264 .072
O .4676 -.0754 .3111 .020
O .2820 .1927 .1799 .085
O .2867 .6836 .1873 .089
O .2197 .1968 .3272 .042
O .2144 .6854 .3171 .053
Wat1 .5251 .7411 .1572 .093
Wat2 .5218 .2150 .2060 .69 .122
Wat3 .4767 .2694 .3470 .099
Wat4 .4780 .7950 .3440 .22 .220
Wat5 .2757 .0270 .1580 .52 .119
Wat6 .2628 .5190 .1261 .45 .150
Wat7 .2232 .9800 .3347 .93 .128
Wat8 .2268 .4784 .3442 .96 .121
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