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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/2/10/61/2106115.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_2106115
loop_
_publ_author_name
'Stalhandske, C.'
_publ_section_title
;
 An X-ray and neutron diffraction study of mercury(II) sulphate
 monohydrate
;
_journal_name_full               'Acta Crystallographica B (24,1968-38,1982)'
_journal_page_first              23
_journal_page_last               26
_journal_volume                  36
_journal_year                    1980
_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 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.8796
_cell_length_b                   5.4209
_cell_length_c                   8.9704
_cell_volume                     383.166
_citation_journal_id_ASTM        ACBCAR
_cod_data_source_file            Stalhandske_ACBCAR_1980_771.cif
_cod_data_source_block           H2Hg1O5S1
_cod_original_cell_volume        383.1664
_cod_original_formula_sum        'H2 Hg1 O5 S1'
_cod_database_code               2106115
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x+1/2,-y,z+1/2
x+1/2,-y+1/2,-z+1/2
-x,y+1/2,-z
-x,-y,-z
x-1/2,y,-z-1/2
-x-1/2,y-1/2,z-1/2
x,-y-1/2,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
O3 O-2 0.2248 0.25 -0.0205 1 0.0
Hg1 Hg+2 0.13273 0.25 0.20851 1 0.0
H1 H+1 0.198 0.25 0.5067 1 0.0
S1 S+6 0.0951 0.25 -0.1423 1 0.0
O1 O-2 -0.0753 0.25 -0.0795 1 0.0
H2 H+1 0.0291 0.116 0.4876 0.5 0.0
O2 O-2 0.1194 0.4733 -0.2351 1 0.0
O4 O-2 0.0925 0.25 0.4543 1 0.0
