Legrandite
Hawthorne F C, Abdu Y A, Tait K T
The Canadian Mineralogist 51 (2013) 233-241
Hydrogen bonding in the crystal structure of legrandite: Zn2(AsO4)(OH)(H2O)
Locality: Tsumeb mine, Namibia
_database_code_amcsd 0020158
12.8052 7.9249 10.2173 90 104.4329 90 P2_1/c
atom       x      y      z   Uiso U(1,1) U(2,2) U(3,3)  U(1,2) U(1,3)  U(2,3)
Zn(1) .40327 .04976 .38962 .01127 .01089 .01209 .01040  .00177 .00185  .00014
Zn(2) .25255 .33083 .46242 .01033 .01025 .00927 .01152  .00041 .00282 -.00071
Zn(3) .36202 .80578 .12765 .01284 .01449 .01042 .01209 -.00093 .00046  .00182
Zn(4) .01007 .24192 .44038 .01313 .01113 .01557 .01250 -.00091 .00259 -.00073
As(1) .14963 .05491 .21980 .00768 .00802 .00822 .00689 -.00007 .00203 -.00034
As(2) .38529 .42165 .21410 .00770 .00833 .00779 .00740  .00002 .00278  .00019
O(1)  .26801  .9532 .26147  .0127  .0100  .0124  .0145   .0030  .0005  -.0022
O(2)  .13880  .1602 .07322  .0121  .0108  .0165  .0094   .0021  .0035   .0049
O(3)  .13303  .1895 .34154  .0128  .0114  .0152  .0127  -.0019  .0047  -.0065
O(4)  .04897  .9126 .20262  .0132  .0133  .0137  .0127  -.0049  .0036  -.0023
O(5)  .47910  .9513 .24071  .0131  .0090  .0164  .0129   .0020  .0012  -.0043
O(6)  .35330  .3422 .05675  .0141  .0178  .0168  .0085  -.0080  .0047  -.0037
O(7)  .34595  .2901 .31982  .0120  .0151  .0102  .0131   .0009  .0078   .0034
O(8)  .32021  .6062 .21800  .0157  .0220  .0096  .0193   .0051  .0124   .0037
O(9)  .07895  .5313  .1396  .0238  .0233  .0217  .0290   .0059  .0117   .0092
O(10) .44584  .6626 .01455  .0118  .0128  .0112  .0116   .0003  .0037   .0002
O(11) .27353  .5767 .46950  .0119  .0141  .0111  .0108  -.0024  .0040  -.0009
O(12) .08807  .7338  .4346  .0219  .0199  .0294  .0193   .0090  .0101   .0088
H(1)    .461   .748  -.047    .05
H(2)    .267   .622   .379    .05
H(3)   .1576   .543   .163    .05
H(4)    .054   .468   .208    .05
H(5)    .060   .774  .3417    .05
H(6)    .150   .659   .444    .05