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#$Date: 2024-05-02 13:48:35 +0300 (Thu, 02 May 2024) $
#$Revision: 291455 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/61/9006118.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_9006118
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 = 433 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            'Fe5.004 Ni3.996 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                   10.121
_cell_length_b                   10.121
_cell_length_c                   10.121
_cell_formula_units_Z            4
_cell_volume                     1036.741
_database_code_amcsd             0007700
_diffrn_ambient_pressure         2e+06
_diffrn_ambient_temperature      433
_exptl_crystal_density_diffrn    4.936
_cod_original_sg_symbol_H-M      'F m 3 m'
_cod_original_formula_sum        '(Fe5.004 Ni3.996) S8'
_cod_database_code               9006118
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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 0.46800
Ni1 0.50000 0.50000 0.50000 0.53200
Fe2 0.12500 0.12500 0.12500 0.56700
Ni2 0.12500 0.12500 0.12500 0.43300
S1 0.25000 0.25000 0.25000 1.00000
S2 0.25000 0.00000 0.00000 1.00000
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0007700
