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#$Date: 2010-04-10 21:37:29 +0300 (Sat, 10 Apr 2010) $
#$Revision: 1071 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9006121.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the American Mineralogist Crystal Structure Database,
# http://rruff.geo.arizona.edu/AMS/amcsd.php
#
# 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_9006121
loop_
_publ_author_name
'Tsukimura, K.'
'Nakazawa, H.'
'Endo, T.'
'Fukunaga, O.'
_publ_section_title
;
 Cation distribution in Pentlandites (Fe,Ni)9S8: dependence of pressure and
 temperature and kinetics of the cation exchange reaction
 Sample: Synthetic, Fe/(Fe+Ni) = .556, T = 523 K, P = 2 GPa
 Note: structure was not refined in this study
;
_journal_name_full               'Physics and Chemistry of Minerals'
_journal_page_first              203
_journal_page_last               212
_journal_volume                  19
_journal_year                    1992
_chemical_formula_sum            'Fe5.001 Ni3.999 S8'
_chemical_name_mineral           Pentlandite
_space_group_IT_number           225
_symmetry_space_group_name_Hall  '-F 4 2 3'
_symmetry_space_group_name_H-M   'F m -3 m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   10.107
_cell_length_b                   10.107
_cell_length_c                   10.107
_cell_volume                     1032.445
_diffrn_ambient_pressure         2e+06
_diffrn_ambient_temperature      523
_exptl_crystal_density_diffrn    4.957
_[local]_cod_data_source_file    cifdata.txt
_[local]_cod_data_source_block   'global_7246'
_[local]_cod_cif_authors_sg_H-M  'F m 3 m'
_[local]_cod_chemical_formula_sum_orig '(Fe5.001 Ni3.999) S8'
_cod_database_code               9006121
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loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Fe1 0.50000 0.50000 0.50000 0.56100
Ni1 0.50000 0.50000 0.50000 0.43900
Fe2 0.12500 0.12500 0.12500 0.55500
Ni2 0.12500 0.12500 0.12500 0.44500
S1 0.25000 0.25000 0.25000 1.00000
S2 0.25000 0.00000 0.00000 1.00000