Retgersite
McIntyre G J, Ptasiewicz-Bak H, Olovsson I
Acta Crystallographica B46 (1990) 27-39
Bonding deformation and superposition effects in the
electron density of tetragonal nickel sulfate hexadeuterate NiSO4*6D2O
Sample: neutron refinement
Note: anisoU's from ICSD
_database_code_amcsd 0009837
6.7803 6.7803 18.288 90 90 90 P4_32_12
atom      x      y       z  Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Ni   -.2104 -.2104       0 .0095  .0102  .0102  .0081 -.0024 -.0015  .0015
S    -.7090 -.7090       0 .0101  .0076  .0076  .0150  .0017 -.0018  .0018
O4   -.6217 -.6205 -.06589 .0255  .0395  .0182  .0189 -.0095  .0097 -.0010
O5   -.9229 -.6725 -.00020 .0228  .0118  .0205   .036  .0036 -.0022 -.0072
O1   -.1726  .0469 -.05257 .0229  .0269   .020  .0218 -.0124 -.0117  .0119
O2   -.4701 -.2442 -.05628 .0159  .0109  .0132  .0235 -.0004 -.0040  .0000
O3   -.0655 -.3568 -.08475 .0150  .0169  .0154  .0127  .0020  .0006 -.0016
D11  -.0776  .1459 -.04018 .0272  .0237  .0224  .0354 -.0070 -.0042  .0033
D12   .7511  .0839 -.09466 .0295  .0375  .0287  .0222 -.0015 -.0071  .0064
D21   .4334 -.1433 -.04725 .0306  .0216  .0276  .0426  .0082 -.0050 -.0007
D22   .4653 -.3723 -.05872 .0254  .0208  .0236  .0317 -.0063 -.0039 -.0029
D31   .0144 -.4643 -.06653 .0296  .0286  .0262  .0339  .0106 -.0008  .0013
D32   .0160 -.2716 -.11624 .0253  .0263  .0286  .0210 -.0011  .0061  .0010