data_global
_chemical_name_mineral 'Retgersite'
loop_
_publ_author_name
'Ptasiewicz-Bak H'
'Olovsson I'
'McIntyre G J'
_journal_name_full 'Acta Crystallographica, Section B'
_journal_volume 49 
_journal_year 1993
_journal_page_first 192
_journal_page_last 201
_publ_section_title
;
 Bonding deformation and superposition in the
 electron density of tetragonal NiSO4*6H2O at 25K
 Sample: T = 25 K, neutron refinement
 Note: anisoU's from ICSD
;
_database_code_amcsd 0009870
_chemical_formula_sum 'Ni S O10 H12'
_cell_length_a 6.7778
_cell_length_b 6.7778
_cell_length_c 18.176
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 834.980
_exptl_crystal_density_diffrn      2.091
_symmetry_space_group_name_H-M 'P 43 21 2'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  'y,x,-z'
  '1/2-y,1/2+x,3/4+z'
  '1/2-x,1/2+y,3/4-z'
  '-x,-y,1/2+z'
  '-y,-x,1/2-z'
  '1/2+y,1/2-x,1/4+z'
  '1/2+x,1/2-y,1/4-z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Ni  -0.21245  -0.21245   0.00000   0.00270
S  -0.70911  -0.70911   0.00000   0.00300
O4  -0.61859  -0.62248  -0.06655   0.00580
O5  -0.92505  -0.67228  -0.00159   0.00530
O1  -0.17388   0.04476  -0.05344   0.00680
O2  -0.47243  -0.24605  -0.05701   0.00560
O3  -0.06757  -0.35978  -0.08493   0.00520
H11   0.92220   0.14593  -0.04112   0.02060
H12   0.74951   0.08165  -0.09621   0.02120
H21  -0.57037  -0.14552  -0.05730   0.02220
H22   0.46394   0.62418  -0.05963   0.01990
H31   0.01042   0.53081  -0.06586   0.02020
H32   0.01639   0.72461  -0.11639   0.01910
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Ni 0.00280 0.00280 0.00250 -0.00030 0.00000 0.00000
S 0.00280 0.00280 0.00350 -0.00030 0.00030 -0.00030
O4 0.00710 0.00520 0.00500 -0.00130 0.00220 0.00030
O5 0.00320 0.00530 0.00730 0.00070 -0.00040 -0.00040
O1 0.00810 0.00560 0.00670 -0.00240 -0.00220 0.00210
O2 0.00470 0.00570 0.00640 -0.00010 -0.00120 -0.00070
O3 0.00570 0.00510 0.00500 0.00050 0.00030 -0.00040
H11 0.01930 0.01720 0.02520 -0.00670 -0.00520 0.00080
H12 0.02540 0.02320 0.01490 -0.00100 -0.00840 0.00570
H21 0.01630 0.01970 0.03060 0.00870 -0.00010 -0.00330
H22 0.02010 0.01380 0.02580 -0.00490 -0.00100 -0.00220
H31 0.02190 0.01630 0.02230 0.00780 -0.00040 0.00380
H32 0.01870 0.01910 0.01940 -0.00370 0.00560 0.00390