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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/2/10/61/2106197.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_2106197
loop_
_publ_author_name
'Fleet, M.E.'
_publ_section_title
;
 The crystal structure of a pyrrhotite, (Fe7 S8)
;
_journal_name_full               'Acta Crystallographica B (24,1968-38,1982)'
_journal_page_first              1864
_journal_page_last               1867
_journal_volume                  27
_journal_year                    1971
_chemical_formula_sum            'Fe7 S8'
_space_group_IT_number           144
_symmetry_space_group_name_Hall  'P 31'
_symmetry_space_group_name_H-M   'P 31'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   6.8673
_cell_length_b                   6.8673
_cell_length_c                   17.062
_cell_volume                     696.839
_citation_journal_id_ASTM        ACBCAR
_cod_data_source_file            Fleet_ACBCAR_1971_107.cif
_cod_data_source_block           Fe7S8
_cod_original_cell_volume        696.8393
_cod_database_code               2106197
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z+1/3
-x+y,-x,z+2/3
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 0.1667 0.8333 0.0833 1 0.0
Fe6 Fe+2 0.9836 0.0164 0.3273 1 0.0
Fe4 Fe+2 0.0146 0.5292 0.1587 1 0.0
S8 S-2 0.8333 0.1667 0.2349 1 0.0
S6 S-2 0.3333 0.6667 0.2512 1 0.0
Fe7 Fe+2 0.90836 0.4672 0.3273 1 0.0
S1 S-2 0.1667 0.3333 0.0833 1 0.0
S5 S-2 0.3333 0.1667 0.2512 1 0.0
Fe5 Fe+2 0.5328 0.0164 0.3273 1 0.0
S3 S-2 0.6667 0.3333 0.0833 1 0.0
S7 S-2 0.8333 0.6667 0.2512 1 0.0
Fe2 Fe+2 0.4708 0.9855 0.1587 1 0.0
Fe3 Fe+2 0.0146 0.9855 0.1587 1 0.0
Fe1 Fe+2 0.5 0.5 0.175 1 0.0
S4 S-2 0.6667 0.8333 0.0833 1 0.0
