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#$Date: 2016-02-13 21:28:24 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/2/10/68/2106829.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2106829
loop_
_publ_author_name
'Baggio, S.'
'Becka, L.N.'
_publ_section_title
;
 A reinvestigation of the structure of nickel sulphite hexahydrate, Ni S
 O3 (H2 O)6
;
_journal_name_full               'Acta Crystallographica B (24,1968-38,1982)'
_journal_page_first              1150
_journal_page_last               1155
_journal_volume                  25
_journal_year                    1969
_chemical_formula_sum            'H12 Ni O9 S'
_chemical_name_systematic        'Ni (S O3) (H2 O)6'
_space_group_IT_number           146
_symmetry_space_group_name_Hall  'P 3*'
_symmetry_space_group_name_H-M   'R 3 :R'
_cell_angle_alpha                95.4
_cell_angle_beta                 95.4
_cell_angle_gamma                95.4
_cell_formula_units_Z            1
_cell_length_a                   5.898
_cell_length_b                   5.898
_cell_length_c                   5.898
_cell_volume                     202.253
_citation_journal_id_ASTM        ACBCAR
_cod_data_source_file            Baggio_ACBCAR_1969_1111.cif
_cod_data_source_block           H12Ni1O9S1
_cod_original_cell_volume        202.2529
_cod_original_sg_symbol_Hall     'R 3 (-y+z,x+z,-x+y+z)'
_cod_original_formula_sum        'H12 Ni1 O9 S1'
_cod_database_code               2106829
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
z,x,y
y,z,x
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
H4 H+1 0.383 0.18 -0.191 1 0.0
H3 H+1 0.414 0.267 0.064 1 0.0
S1 S+4 0.502 0.502 0.502 1 0.0
O2 O-2 0.0764 -0.3166 -0.1228 1 0.0
H2 H+1 0.144 -0.367 -0.269 1 0.0
Ni1 Ni+2 0 0 0 1 0.0
O3 O-2 0.3267 0.1401 -0.0506 1 0.0
O1 O-2 0.5589 0.4786 0.2533 1 0.0
H1 H+1 0.032 -0.44 0.031 1 0.0
