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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/2/10/70/2107074.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_2107074
loop_
_publ_author_name
'Magnusson, A.'
'Johansson, L.G.'
'Lindqvist, O.'
_publ_section_title
;
 The structure of manganese(II) sulfite
;
_journal_name_full               'Acta Crystallographica B (24,1968-38,1982)'
_journal_page_first              1108
_journal_page_last               1110
_journal_volume                  37
_journal_year                    1981
_chemical_formula_sum            'Mn O3 S'
_chemical_name_systematic        'Mn (S O3)'
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_cell_angle_alpha                90
_cell_angle_beta                 79.741
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   8.227
_cell_length_b                   12.199
_cell_length_c                   5.4193
_cell_volume                     535.192
_citation_journal_id_ASTM        ACBCAR
_cod_data_source_file            Magnusson_ACBCAR_1981_1415.cif
_cod_data_source_block           Mn1O3S1
_cod_original_cell_volume        535.1921
_cod_original_sg_symbol_Hall     '-P 2ybc (z,y,-x)'
_cod_original_formula_sum        'Mn1 O3 S1'
_cod_database_code               2107074
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x+1/2,y+1/2,-z
-x,-y,-z
x-1/2,-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 0.4197 0.2578 0.7135 1 0.0
O2 O-2 0.1607 0.1563 0.5224 1 0.0
Mn1 Mn+2 0.34645 0.74451 0.1188 1 0.0
O6 O-2 0.5019 0.7582 0.7395 1 0.0
O5 O-2 0.1326 0.4823 0.3332 1 0.0
Mn2 Mn+2 0.88292 0.42092 0.32919 1 0.0
S2 S+4 0.9841 0.1743 0.4758 1 0.0
O4 O-2 0.158 0.4203 0.9078 1 0.0
S1 S+4 0.7568 0.0217 0.0873 1 0.0
O1 O-2 0.2392 0.0947 0.0222 1 0.0
