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#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/31/06/2310684.cif $
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#
# 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_2310684
loop_
_publ_author_name
'Templeton, L.K.'
'Zalkin, A.'
'Templeton, D.H.'
_publ_section_title
;
 Refinement of the Crystal Structure of Mercuric Sulfate Monohydrate
;
_journal_name_full               'Acta Crystallographica (1,1948-23,1967)'
_journal_page_first              933
_journal_page_last               936
_journal_volume                  17
_journal_year                    1964
_chemical_formula_sum            'H2 Hg O5 S'
_chemical_name_systematic        'Hg S O4 H2 O'
_space_group_IT_number           62
_symmetry_space_group_name_Hall  '-P 2n 2a'
_symmetry_space_group_name_H-M   'P m c n'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.416
_cell_length_b                   8.964
_cell_length_c                   7.874
_cell_volume                     382.275
_citation_journal_id_ASTM        ACCRA9
_cod_data_source_file            Templeton_ACCRA9_1964_159.cif
_cod_data_source_block           H2Hg1O5S1
_cod_original_sg_symbol_Hall     '-P 2ac 2n (y,z,x)'
_cod_chemical_formula_sum_orig   'H2 Hg1 O5 S1'
_cod_database_code               2310684
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y+1/2,-z+1/2
-x+1/2,-y+1/2,z+1/2
x+1/2,-y,-z
-x,-y,-z
x,-y-1/2,z-1/2
x-1/2,y-1/2,-z-1/2
-x-1/2,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_U_iso_or_equiv
O2 O-2 -0.026 0.234 -0.12 1 0.0
Hg1 Hg+2 0.25 0.2086 0.1329 1 0.0
O4 O-2 0.25 0.456 0.094 1 0.0
O3 O-2 0.75 0.02 -0.224 1 0.0
S1 S+6 0.75 0.1421 -0.096 1 0.0
O1 O-2 0.75 -0.078 0.075 1 0.0