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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/1/53/66/1536689.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1536689
loop_
_publ_author_name
'Klein, U.'
'Massa, W.'
_publ_section_title
;
 Jahn-Teller Ordnung in Mangan(III)-fluoridsulfaten.I. Kristallstrukturen
 von Verbindungen A2 (Mn F3 (S O4)) (A = Rb, N H4, Cs)
;
_journal_name_full
'Zeitschrift fuer Anorganische und Allgemeine Chemie'
_journal_page_first              1168
_journal_page_last               1172
_journal_volume                  628
_journal_year                    2002
_chemical_formula_sum            'F3 H8 Mn N2 O4 S'
_chemical_name_systematic        '(N H4)2 (Mn F3 (S O4))'
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 91.512
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.2991
_cell_length_b                   11.1566
_cell_length_c                   8.8125
_cell_volume                     717.380
_citation_journal_id_ASTM        ZAACAB
_cod_data_source_file            Klein_ZAACAB_2002_531.cif
_cod_data_source_block           H8F3Mn1N2O4S1
_cod_original_cell_volume        717.3796
_cod_original_formula_sum        'H8 F3 Mn1 N2 O4 S1'
_cod_database_code               1536689
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y+1/2,-z+1/2
-x,-y,-z
x,-y-1/2,z-1/2
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
H8 H+1 -0.235 0.33 0.093 1 0.0
N1 N-3 0.1936 0.18621 0.3309 1 0.0
H2 H+1 0.088 0.169 0.345 1 0.0
H1 H+1 0.205 0.255 0.315 1 0.0
H4 H+1 0.24 0.149 0.264 1 0.0
O4 O-2 0.82778 0.09657 0.39264 1 0.0
Mn1 Mn+3 0.5 0 0 1 0.0
Mn2 Mn+3 0 0 0 1 0.0
F1 F-1 0.4761 0.34445 0.44737 1 0.0
H3 H+1 0.251 0.163 0.408 1 0.0
F3 F-1 0.24254 0.00295 0.09992 1 0.0
H6 H+1 -0.25 0.355 0.24 1 0.0
O2 O-2 0.60711 0.05583 0.19739 1 0.0
O3 O-2 0.66373 -0.09196 0.39253 1 0.0
H7 H+1 -0.288 0.257 0.197 1 0.0
H5 H+1 -0.399 0.337 0.162 1 0.0
O1 O-2 0.109 0.44375 0.29195 1 0.0
S1 S+6 0.74884 0.00017 0.30206 1 0.0
N2 N-3 -0.3005 0.31471 0.17209 1 0.0
F2 F-1 -0.02878 0.156 0.04586 1 0.0
