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#$Date: 2016-01-09 14:47:28 +0200 (Sat, 09 Jan 2016) $
#$Revision: 174188 $
#$URL: svn://www.crystallography.net/cod/cif/1/54/21/1542164.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_1542164
loop_
_publ_author_name
'Rendon-Diazmiron, L.E.'
'Steinfink, H.'
_publ_section_title
;
 The stabilization of tetravalent iron in tetrahedral sulfur coordination
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              261
_journal_page_last               262
_journal_volume                  27
_journal_year                    1979
_chemical_formula_sum            'Ba3 Fe0.2 S5 Si0.8'
_chemical_name_systematic        'Ba3 Fe0.2 Si0.8 S5'
_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                   12.034
_cell_length_b                   9.493
_cell_length_c                   8.531
_cell_volume                     974.571
_citation_journal_id_ASTM        JSSCBI
_cod_data_source_file            Rendon-Diazmiron_JSSCBI_1979_1575.cif
_cod_data_source_block           Ba3Fe0.2S5Si0.8
_cod_original_cell_volume        974.5709
_cod_database_code               1542164
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
S2 S-2 0.4282 0.4508 0.1914 1 0.0
Ba2 Ba+2 0.4823 0.75 0.0774 1 0.0
Ba1 Ba+2 0.1666 0.0197 0.0946 1 0.0
S4 S-2 0.228 0.75 0.3402 1 0.0
Fe1 Fe+3 0.1055 0.75 0.8157 0.2 0.0
Si1 Si+4 0.1055 0.75 0.8157 0.8 0.0
S3 S-2 0.0077 0.75 0.0389 1 0.0
S1 S-2 0.2839 0.75 0.8278 1 0.0
