#------------------------------------------------------------------------------
#$Date: 2018-02-05 11:38:38 +0100 (lun 05 de feb de 2018) $
#$Revision: 206183 $
#$URL: svn://www.crystallography.net/cod/cif/2/10/64/2106485.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_2106485
loop_
_publ_author_name
'Black, W.H.'
'Griffith, E.A.H.'
'Robertson, B.E.'
_publ_section_title
;
 M S2 O6 (H2 O)6 (M = Mg, Ni, Zn)
;
_journal_name_full               'Acta Crystallographica B (24,1968-38,1982)'
_journal_page_first              615
_journal_page_last               617
_journal_volume                  31
_journal_year                    1975
_chemical_formula_sum            'H6 Ni O12 S2'
_chemical_name_systematic        'Ni S2 O6 (H2 O)6'
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                94.53
_cell_angle_beta                 96.3
_cell_angle_gamma                101.28
_cell_formula_units_Z            1
_cell_length_a                   6.751
_cell_length_b                   6.699
_cell_length_c                   6.451
_cell_volume                     282.869
_citation_journal_id_ASTM        ACBCAR
_cod_data_source_file            Black_ACBCAR_1975_1931.cif
_cod_data_source_block           H6Ni1O12S2
_cod_depositor_comments
;
 Marking attached hydrogen atoms.

 Antanas Vaitkus,
 2018-02-05
;
_cod_original_cell_volume        282.8687
_cod_original_formula_sum        'H6 Ni1 O12 S2'
_cod_database_code               2106485
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
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_attached_hydrogens
_atom_site_U_iso_or_equiv
Ni1 Ni+2 0 0 0 1 0 0.0
S1 S+5 0.358 0.5452 0.503 1 0 0.0
O1 O-2 0.1156 0.2967 -0.0422 1 1 0.0
O2 O-2 -0.0701 0.0842 0.2893 1 2 0.0
O3 O-2 0.2795 -0.0368 0.1273 1 0 0.0
O4 O-2 0.2229 0.3684 0.5603 1 0 0.0
O5 O-2 0.4011 0.7202 0.6612 1 0 0.0
O6 O-2 0.3038 0.5916 0.2915 1 0 0.0
H1 H+1 0.184 0.394 0.059 1 0 0.0
H2 H+1 0.299 -0.128 0.125 1 0 0.0
H3 H+1 0.37 0.055 0.159 1 0 0.0
