Woodruffite
Post J E, Heaney P J, Cahill C L, Finger L W
American Mineralogist 88 (2003) 1697-1702
Woodruffite: A new Mn oxide structure with 3x4 tunnels
Sample: at T = 100 K
_database_code_amcsd 0003182
24.765 2.8473 9.559 90 93.77 90 C2/m
atom      x      y      z  occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Mn1   .1998      0  .0142      .006   .001   .000   .012      0   .002      0
Mn2   .0920     .5  .0059      .003   .005   .000   .004      0  -.001      0
Mn3   .0094      0  .2356 .940 .004   .004   .000   .008      0   .002      0
Mn4       0     .5     .5      .012   .016   .007   .014      0   .004      0
Zn1   .3026 -.6439  .4823 .330 .066   .017   .171   .017   .004   .012   .006
Zn2       0      0      0 .085 .00
O1    .0645      0  .1117      .004
O2    .2727      0  .0993      .005   .005   .000   .013      0   .003      0
O3    .1766     .5  .1236      .009   .010   .000   .020      0   .008      0
O4    .0288     .5 -.1502      .008   .006   .001   .018      0   .003      0
O5    .0454     .5  .3497      .010   .016   .007   .009      0  -.003      0
O6    .1300      0 -.0820      .004
O7   -.0365      0  .3990      .013   .019   .014   .009      0   .001      0
Wat1  .2388      0  .6170  .24 .086
Wat2  .3454      0  .6155 .840 .048
Wat3  .2619      0  .3867  .64 .075
Wat4  .3622 -.6850  .3499  .48 .063