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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/7/22/25/7222570.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_7222570
loop_
_publ_author_name
'Biedermann, M.'
'Hartung, H.'
'Boehland, H.'
'Matthaeus, R.'
_publ_section_title
;
 Koordinationsambidenz des Thiocyanations in
 Alkalithiocyanatomanganat(II)- Hydraten
;
_journal_name_full
;
Zeitschrift fuer Naturforschung, Teil B. Anorganische Chemie, Organische 
Chemie (42,1987-)
;
_journal_page_first              416
_journal_page_last               422
_journal_volume                  53
_journal_year                    1998
_chemical_formula_sum            'C3 H2 K Mn N3 O S3'
_chemical_name_systematic        'K (Mn (N C S)3 (H2 O))'
_space_group_IT_number           61
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   12.9393
_cell_length_b                   11.1886
_cell_length_c                   13.3057
_cell_volume                     1926.301
_citation_journal_id_ASTM        ZNBSEN
_cod_data_source_file            Biedermann_ZNBSEN_1998_457.cif
_cod_data_source_block           C3H2K1Mn1N3O1S3
_cod_original_formula_sum        'C3 H2 K1 Mn1 N3 O1 S3'
_cod_database_code               7222570
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x+1/2,-y,z+1/2
x+1/2,-y+1/2,-z
-x,y+1/2,-z+1/2
-x,-y,-z
x-1/2,y,-z-1/2
-x-1/2,y-1/2,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
C3 C+4 0.22906 -0.1272 0.17109 1 0.0
S1 S-2 -0.15664 0.00018 0.11936 1 0.0
N1 N-3 0.02845 0.1224 0.0834 1 0.0
Mn1 Mn+2 0.19299 0.1283 0.05277 1 0.0
S3 S-2 0.24462 -0.26107 0.22088 1 0.0
K1 K+1 0.00844 0.2649 -0.17441 1 0.0
N3 N-3 0.2159 -0.0354 0.13497 1 0.0
H2 H+1 0.2103 0.3452 -0.0461 1 0.0
N2 N-3 0.34184 0.142 -0.0177 1 0.0
C2 C+4 0.4067 0.1094 -0.07125 1 0.0
O1 O-2 0.15443 0.30544 -0.02345 1 0.0
H1 H+1 0.1249 0.3461 0.0146 1 0.0
C1 C+4 -0.0484 0.0723 0.0968 1 0.0
S2 S-2 0.49961 0.06419 -0.14515 1 0.0
