Zigrasite
Hawthorne F C, Simmons W B
Mineralogical Magazine 74 (2010) 567-575
The crystal structure of zigrasite, MgZr(PO4)2(H2O)4,
a heteropolyhedral framework structure
Locality: Newry, Oxford County, Maine, USA
_database_code_amcsd 0014605
5.3049 9.3372 9.6282 97.348 91.534 90.512 P-1
atom       x      y      z   Uiso U(1,1) U(2,2) U(3,3)  U(1,2)  U(1,3) U(2,3)
Zr    .25362 .74773 .49040 .00794 .00537 .00899 .00943 -.00084 -.00038 .00079
P(1)  .26500 .45008 .68108  .0129  .0104  .0144  .0137  -.0010  -.0005  .0016
P(2)  .23232 .06111 .32252  .0123  .0102  .0132  .0133  -.0013  -.0003  .0014
Mg(1)      0      0      0  .0185  .0126  .0290  .0139  -.0030  -.0010  .0030
Mg(2)     .5     .5      0  .0199  .0179  .0242  .0168  -.0002  -.0017  .0004
O(1)   .3139  .5903  .6181  .0234  .0225  .0209  .0280  -.0004   .0006  .0073
O(2)   .2402  .4846  .8389  .0197  .0173  .0272  .0140   .0020  -.0005  .0010
O(3)   .4845  .3458  .6475  .0195  .0165  .0217  .0205   .0055   .0025  .0026
O(4)   .0220  .3765  .6176  .0228  .0159  .0254  .0254  -.0062  -.0035 -.0014
O(5)   .0048  .1546  .3686  .0219  .0169  .0233  .0248   .0035   .0040 -.0003
O(6)   .2539  .0557  .1641  .0188  .0136  .0286  .0145  -.0032  -.0009  .0043
O(7)   .4720  .1273  .3959  .0201  .0162  .0222  .0213  -.0056  -.0032  .0021
O(8)   .1909 -.0929  .3600  .0200  .0214  .0144  .0247  -.0035  -.0042  .0054
O(9)   .2710  .8701  .8935  .0247  .0160  .0356  .0218  -.0026   .0006  .0014
O(10)  .1377  .1631  .8947  .0310  .0298  .0305  .0333  -.0092  -.0013  .0064
O(11)  .2305  .3942  .1149  .0275  .0221  .0312  .0300   .0012   .0039  .0056
O(12)  .3467  .6878  .0819  .0313  .0354  .0309  .0270   .0095  -.0031  .0018
H(1)    .436   .912   .877   .084
H(2)    .203   .819   .805   .084
H(3)    .135   .260   .947   .084
H(4)    .112   .156   .793   .084
H(5)    .075   .449   .133   .084
H(6)    .273   .360   .205   .084
H(7)    .320   .764   .022   .084
H(8)    .420   .717   .176   .084