data_global
_chemical_name_mineral 'Retgersite'
loop_
_publ_author_name
'McIntyre G J'
'Ptasiewicz-Bak H'
'Olovsson I'
_journal_name_full 'Acta Crystallographica, Section B'
_journal_volume 46 
_journal_year 1990
_journal_page_first 27
_journal_page_last 39
_publ_section_title
;
 Bonding deformation and superposition effects in the
 electron density of tetragonal nickel sulfate hexadeuterate NiSO4*6D2O
 Sample: X-ray refinement
;
_database_code_amcsd 0009838
_chemical_formula_sum 'Ni S O10'
_cell_length_a 6.7803
_cell_length_b 6.7803
_cell_length_c 18.288
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 840.745
_exptl_crystal_density_diffrn      1.981
_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  -0.21039  -0.21039   0.00000   0.01460
S  -0.70910  -0.70910   0.00000   0.01670
O4  -0.61965   0.37988  -0.06604   0.03180
O5  -0.92339   0.32770  -0.00050   0.02870
ODw1  -0.17284   0.04673  -0.05278   0.03010
ODw2  -0.47011  -0.24399  -0.05617   0.02250
ODw3  -0.06596   0.64363  -0.08493   0.02130