data_global
_chemical_name_mineral 'Retgersite'
loop_
_publ_author_name
'Rousseau B'
'Maes S T'
'Lenstra A T H'
_journal_name_full 'Acta Crystallographica, Section A'
_journal_volume 56 
_journal_year 2000
_journal_page_first 300
_journal_page_last 307
_publ_section_title
;
 Systematic intensity errors and model imperfection
 as the consequence of spectral truncation
;
_database_code_amcsd 0009334
_chemical_compound_source 'Synthetic'
_chemical_formula_sum 'Ni S O10 H12'
_cell_length_a 6.782
_cell_length_b 6.782
_cell_length_c 18.274
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 840.522
_exptl_crystal_density_diffrn      2.077
_symmetry_space_group_name_H-M 'P 41 21 2'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  'y,x,-z'
  '1/2-y,1/2+x,1/4+z'
  '1/2-x,1/2+y,1/4-z'
  '-x,-y,1/2+z'
  '-y,-x,1/2-z'
  '1/2+y,1/2-x,3/4+z'
  '1/2+x,1/2-y,3/4-z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Ni   0.71056   0.71056   0.00000   0.01418
S   0.20934   0.20934   0.00000   0.01646
O1   0.12090   0.12020   0.06583   0.03116
O2   0.42360   0.17300   0.00038   0.02761
Ow1   0.67290   0.45330   0.05275   0.02900
Ow2   0.97040   0.74460   0.05613   0.02229
Ow3   0.56590   0.85620   0.08495   0.02115
H1w1   0.59600   0.37300   0.04200   0.04433
H1w2   0.73200   0.42900   0.08200   0.05446
H2w1   0.04800   0.66300   0.04900   0.03040
H2w2   0.02800   0.84800   0.06100   0.03546
H3w1   0.51100   0.94400   0.07100   0.04179
H3w2   0.50000   0.78600   0.11300   0.02786