Cesanite
Piotrowski A, Kahlenberg V, Fischer R X, Lee Y, Parise J B
American Mineralogist 87 (2002) 715-720
The crystal structures of cesanite and its synthetic analogue -
A comparison
Sample: synthetic
_database_code_amcsd 0002812
9.4434 9.4434 6.8855 90 90 120 P-6
atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Ca1 .2423 .2511 0 .72 .0141 .0124 .0108 .0215 .0078 0 0
Na1 .2423 .2511 0 .28 .0141 .0124 .0108 .0215 .0078 0 0
Ca2 .9856 .2715 1/2 .23 .0349 .0204 .0435 .0250 .0041 0 0
Na2 .9856 .2715 1/2 .77 .0349 .0204 .0435 .0250 .0041 0 0
Ca3 1/3 2/3 .7500 .03 .0229 .0261 .0261 .0166 .0131 0 0
Na3 1/3 2/3 .7500 .97 .0229 .0261 .0261 .016626 .0131 0 0
Ca4 2/3 1/3 .2595 .10 .0237 .0231 .0231 .0249 .0115 0 0
Na4 2/3 1/3 .2595 .90 .02368 .0231 .0231 .0249 .0115 0 0
S1 .9746 .3678 0 .0097 .0074 .0114 .0145 .0028 0 0
S2 .0255 .6438 1/2 .0119 .0063 .0083 .0122 .0020 0 0
O1 .1538 .4680 0 .0187 .0083 .0150 .0288 .0028 0 0
O2 .8488 .5272 1/2 .0197 .0051 .0137 .0315 -.0018 0 0
O3 .9012 .4701 0 .0428 .0258 .0236 .0867 .0182 0 0
O4 .1148 .5568 1/2 .0424 .0144 .0277 .0910 .0150 0 0
O5 .0727 .7495 .6712 .0509 .0293 .0407 .0402 -.0145 .0187 -.0308
O6 .9171 .2620 .8294 .0401 .0324 .0340 .0191 -.0096 .0104 -.0157
OH7 0 0 .4203 .14 .0403
OH8 0 0 .0695 .42 .0151
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Cesanite
Piotrowski A, Kahlenberg V, Fischer R X, Lee Y, Parise J B
American Mineralogist 87 (2002) 715-720
The crystal structures of cesanite and its synthetic analogue -
A comparison
Sample: natural
_database_code_amcsd 0002813
9.4630 9.4630 6.9088 90 90 120 P-6
atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Ca1 .2512 .2644 0 .71 .0401 .0526 .0634 .0258 .0442 0 0
Na1 .2512 .2644 0 .29 .0401 .0526 .0634 .0258 .0442 0 0
Ca2 .9913 .2428 1/2 .17 .0140 .0118 .0185 .0142 .0095 0 0
Na2 .9913 .2428 1/2 .83 .0140 .0118 .0185 .0142 .0095 0 0
Ca3 1/3 2/3 .7539 .17 .0296 .0312 .0312 .0263 .0156 0 0
Na3 1/3 2/3 .7539 .83 .0296 .0312 .0312 .0263 .0156 0 0
Na4 2/3 1/3 .2537 .0282 .0323 .0323 .0201 .0162 0 0
S1 .9736 .3645 0 .0198 .0203 .0197 .0181 .0092 0 0
S2 .0260 .6357 1/2 .0185 .0145 .0217 .0158 .0065 0 0
O1 .1525 .4732 0 .0255 .0098 .0157 .0357 -.0050 0 0
O2 .8484 .5291 1/2 .0305 .0296 .0401 .0238 .0190 0 0
O3 .8928 .4606 0 .0535 .0423 .0526 .0845 .0378 0 0
O4 .1119 .5408 1/2 .0390 .0254 .0335 .0559 .0130 0 0
O5 .0777 .7427 .6698 .0419 .0390 .0370 .0244 .0000 .0058 -.0098
O6 .9297 .2587 .8280 .0387 .0324 .0348 .0266 .0000 .0077 -.0097
OH7 0 0 .4579 .59 .0345
OH8 0 0 0 .59 .0282
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Cesanite
Tazzoli V
Mineralogical Magazine 47 (1983) 59-63
The crystal structure of cesanite, Ca1+xNa4-x(SO4)3(OH)x*(1-x)H2O,
a sulphate isotypic of apatite
Locality: core samples of the Cesano I geothermal well, Cesano area, Latium, Italy
_database_code_amcsd 0014476
9.446 9.446 6.895 90 90 120 P6_3/m
atom x y z occ Biso B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3)
Na1 .3333 .6667 -.0040 0.96 1.57 .006549 .006549 .006282 .003274 0 0
Ca1 .3333 .6667 -.0040 0.04 1.57 .006549 .006549 .006282 .003274 0 0
Na2 .9902 .2441 .25 0.47 .98 .002844 .004794 .004578 .001761 0 0
Ca2 .9902 .2441 .25 0.41 .98 .002844 .004794 .004578 .001761 0 0
Na2' .3124 .0206 .25 0.06 1.69
Ca2' .3124 .0206 .25 0.06 1.69
S .3644 .3905 .25 .86 .003543 .004099 .003988 .002572 0 0
O1 .4721 .3198 .25 1.54 .005870 .007489 .009218 .005266 0 0
O2 .4604 .5692 .25 2.84 .009192 .004666 .024517 .003048 0 0
O3 .2581 .3365 .0785 2.48 .007980 .017631 .007426 .008784 -.003727 -.005715
Wat 0 0 .25 0.47 3.98 .007837 .007837 .040937 .003918 0 0
OH 0 0 .25 0.47 3.98 .007837 .007837 .040937 .003918 0 0
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