Samuelsonite
Moore P B, Araki T
American Mineralogist 62 (1977) 229-245
Samuelsonite: its crystal structure and relation to apatite and octacalcium
phosphate
_database_code_amcsd 0000561
18.495 6.805 14.000 90 112.75 90 C2/m
atom     x     y      z occ  B(1,1) B(2,2) B(3,3)  B(1,2)  B(1,3)  B(2,3)
Ba1     .5    .5     .5 .42  .00282 .00671 .01112       0  .00259       0
Ca2  .4184    .5  .4133 .46  .00167 .00729 .00265       0  .00071       0
Fe1      0 .2376      0 .41  .00124 .00580 .00148       0  .00061       0
Na1      0 .2376      0 .41  .00124 .00580 .00148       0  .00061       0
Mn2  .0607     0  .2466 .90  .00101 .01728 .00201       0  .00087       0
Na2  .0607     0  .2466 .10  .00101 .01728 .00201       0  .00087       0
Ca1  .4103     0  .1575     .001056 .00586 .00185       0  .00071       0
Ca2  .1163    .5  .4246      .00115 .00521 .00185       0  .00065       0
Ca3  .2584 .2528  .3058      .00174 .00524 .00204  .00019  .00106  .00013
P1   .1622     0  .1046      .00090 .00457 .00139       0  .00069       0
P2   .4126     0  .3714      .00097 .00704 .00154       0  .00067       0
P3   .1868     0  .4461      .00118 .00497 .00125       0  .00074       0
P4   .0772    .5  .1579      .00098 .00553 .00140       0  .00064       0
P5   .3665    .5  .1831      .00104 .00438 .00145       0  .00066       0
Al     .25   .25      0      .00093 .00485 .00127 -.00023  .00068 -.00015
O1   .0751     0  .0284      .00094 .00782 .00207       0  .00065       0
O2   .1634     0  .2156      .00140 .00897 .00143       0  .00104       0
O3   .2054 .1838  .0947      .00105 .00485 .00212 -.00060  .00102  .00028
O4   .3386     0  .2716      .00092 .00550 .00165       0  .00055       0
O5   .4816     0  .3388      .00104 .01348 .00152       0  .00061       0
O6   .4087 .1810  .4352      .00176 .01123 .00225 -.00530  .00117 -.00166
O7   .2642     0  .4304      .00126 .00964 .00176       0  .00071       0
O8   .2037     0  .5601      .00248 .00738 .00098       0  .00099       0
O9   .1403 .1803  .3901      .00175 .00853 .00144  .00152  .00053 -.00008
O10  .0834    .5  .0516      .00121 .01248 .00160       0  .00090       0
O11  .1545    .5  .2492      .00145 .00745 .00185       0  .00081       0
O12  .0278 .3172  .1594      .00132 .00743 .00231 -.00012  .00087  .00024
O13  .3192    .5  .2509      .00201 .00425 .00190       0  .00140       0
O14  .4539    .5  .2540      .00139 .01062 .00197       0 -.00005       0
O15  .3467 .3147  .1131      .00106 .00567 .00139  .00017  .00057 -.00000
OH   .2081    .5 -.0031      .00090 .00259 .00199       0  .00096       0