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#$Date: 2024-08-03 10:56:24 +0300 (Sat, 03 Aug 2024) $
#$Revision: 293656 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/61/9006138.cif $
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#
# 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_9006138
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: Natural, Fe/(Fe+Ni) = .470, T = 423 K, P = 0 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            'Fe4.23 Ni4.77 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                   10.095
_cell_length_b                   10.095
_cell_length_c                   10.095
_cell_volume                     1028.772
_diffrn_ambient_pressure         0
_diffrn_ambient_temperature      423
_cell_formula_units_Z            4
_cod_original_sg_symbol_H-M      'F m 3 m'
_cod_original_formula_sum        '(Fe4.23 Ni4.77) S8'
_cod_database_code               9006138
loop_
_symmetry_equiv_pos_as_xyz
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x,1/2+y,1/2+z
1/2+x,y,1/2+z
1/2+x,1/2+y,z
z,-x,y
z,1/2-x,1/2+y
1/2+z,-x,1/2+y
1/2+z,1/2-x,y
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1/2-y,z,1/2-x
1/2-y,1/2+z,-x
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1/2+x,-y,1/2+z
1/2+x,1/2-y,z
-z,x,-y
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1/2-z,x,1/2-y
1/2-z,1/2+x,-y
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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 0.35800
Ni1 0.50000 0.50000 0.50000 0.64200
Fe2 0.12500 0.12500 0.12500 0.48400
Ni2 0.12500 0.12500 0.12500 0.51600
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 0007720
2 AMCSD 0007721
loop_
_[local]_alternative_name_id
_[local]_alternative_name_type
_[local]_alternative_name_source
_[local]_alternative_name_source_id
_[local]_alternative_name_value
1 mineral AMCSD 0007720 "Pentlandite"
2 mineral AMCSD 0007721 "Pentlandite"
_database_code_amcsd 0007720
