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#$Date: 2016-02-13 20:28:24 +0100 (Sat 13 de Feb de 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/2/31/06/2310613.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_2310613
loop_
_publ_author_name
'Johansson, G.'
'Lipscomb, W.N.'
_publ_section_title
;
 The Structure of Roussin's Black Salt, Cs Fe4 S3 (N O)7 H2
;
_journal_name_full               'Acta Crystallographica (1,1948-23,1967)'
_journal_page_first              594
_journal_page_last               598
_journal_volume                  11
_journal_year                    1958
_chemical_formula_sum            'Cs Fe4 H2 N7 O8 S3'
_chemical_name_systematic        'Cs Fe4 S3 (N O)7 H2 O'
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                112.8
_cell_angle_beta                 103.5
_cell_angle_gamma                96.5
_cell_formula_units_Z            2
_cell_length_a                   9.59
_cell_length_b                   9.78
_cell_length_c                   10.12
_cell_volume                     828.565
_citation_journal_id_ASTM        ACCRA9
_cod_data_source_file            Johansson_ACCRA9_1958_266.cif
_cod_data_source_block           H2Cs1Fe4N7O8S3
_cod_original_cell_volume        828.5646
_cod_original_formula_sum        'H2 Cs1 Fe4 N7 O8 S3'
_cod_database_code               2310613
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-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
O1 O-2 0.177 0.551 0.118 1 0.0
Fe2 Fe+3 0.603 0.739 0.294 1 0.0
S3 S-2 0.931 0.492 0.305 1 0.0
S1 S-2 0.561 0.481 0.172 1 0.0
O3 O-2 0.636 0.09 0.21 1 0.0
N6 N+1 0.706 0.491 0.498 1 0.0
O4 O-2 0.285 0.846 0.439 1 0.0
N5 N+1 0.403 0.208 0.534 1 0.0
Fe4 Fe+3 0.985 0.749 0.427 1 0.0
Fe3 Fe+3 0.712 0.412 0.322 1 0.0
S2 S-2 0.824 0.818 0.275 1 0.0
O7 O-2 0.028 0.14 0.28 1 0.0
O5 O-2 0.419 0.165 0.406 1 0.0
N2 N+1 0.476 0.796 0.189 1 0.0
N7 N+1 0.041 0.199 0.411 1 0.0
O2 O-2 0.396 0.855 0.141 1 0.0
Cs1 Cs+1 0.263 0.14 0.075 1 0.0
N1 N+1 0.213 0.497 0.001 1 0.0
Fe1 Fe+3 0.78 0.565 0.165 1 0.0
O6 O-2 0.695 0.532 0.618 1 0.0
N4 N+1 0.154 0.811 0.42 1 0.0
O8 O-2 0.056 0.822 0.012 1 0.0
N3 N+1 0.673 0.217 0.233 1 0.0
