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#$Date: 2018-09-27 07:13:35 +0300 (Thu, 27 Sep 2018) $
#$Revision: 211196 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/54/21/1542133.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_1542133
loop_
_publ_author_name
'Lemley, J.T.'
'Jenks, J.'
'Eliezer, Z.'
'Hoggins, J.'
'Steinfink, H.'
_publ_section_title
;
 Ba15 Fe7 S25 and Ba3 Fe S5. Crystal structures, Moessbauer, magnetic and
 electrical behavior
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              117
_journal_page_last               128
_journal_volume                  16
_journal_year                    1976
_chemical_formula_sum            'Ba3 Fe 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                   12.405
_cell_length_b                   9.516
_cell_length_c                   8.5212
_cell_volume                     1005.893
_citation_journal_id_ASTM        JSSCBI
_cod_data_source_file            Lemley_JSSCBI_1976_184.cif
_cod_data_source_block           Ba3Fe1S5
_cod_original_formula_sum        'Ba3 Fe1 S5'
_cod_database_code               1542133
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
S1 S-2 0.2839 0.75 0.8728 1 0.0
S2 S-2 0.4282 0.4508 0.1914 1 0.0
S3 S-2 0.0077 0.75 0.0389 1 0.0
Ba2 Ba+2 0.4823 0.75 0.0774 1 0.0
Fe1 Fe+4 0.1055 0.75 0.8157 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
