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#$Date: 2023-03-24 18:37:27 +0200 (Fri, 24 Mar 2023) $
#$Revision: 282053 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/40/9004076.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_9004076
loop_
_publ_author_name
'Rajamani, V.'
'Prewitt, C. T.'
_publ_section_title
;
 Crystal chemistry of natural pentlandite
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              178
_journal_page_last               187
_journal_volume                  12
_journal_year                    1973
_chemical_compound_source        'Frood Mine, Ontario, Canada'
_chemical_formula_sum            'Fe3.98 Ni4.94 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                   10.038
_cell_length_b                   10.038
_cell_length_c                   10.038
_cell_volume                     1011.443
_database_code_amcsd             0005095
_exptl_crystal_density_diffrn    5.048
_cod_original_sg_symbol_H-M      'F m 3 m'
_cod_database_code               9004076
loop_
_space_group_symop_operation_xyz
x,y,z
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
-y,z,-x
-y,1/2+z,1/2-x
1/2-y,z,1/2-x
1/2-y,1/2+z,-x
x,-y,z
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
y,-z,x
y,1/2-z,1/2+x
1/2+y,-z,1/2+x
1/2+y,1/2-z,x
-x,y,-z
-x,1/2+y,1/2-z
1/2-x,y,1/2-z
1/2-x,1/2+y,-z
x,-z,-y
x,1/2-z,1/2-y
1/2+x,-z,1/2-y
1/2+x,1/2-z,-y
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-z,1/2+y,1/2+x
1/2-z,y,1/2+x
1/2-z,1/2+y,x
y,-x,-z
y,1/2-x,1/2-z
1/2+y,-x,1/2-z
1/2+y,1/2-x,-z
-x,z,y
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1/2-x,z,1/2+y
1/2-x,1/2+z,y
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1/2+z,-y,1/2-x
1/2+z,1/2-y,-x
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1/2-y,x,1/2+z
1/2-y,1/2+x,z
x,z,y
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1/2+x,1/2+z,y
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y,1/2+x,1/2+z
1/2+y,x,1/2+z
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-z,-x,y
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1/2-z,-x,1/2+y
1/2-z,1/2-x,y
y,z,-x
y,1/2+z,1/2-x
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
y,-z,-x
y,1/2-z,1/2-x
1/2+y,-z,1/2-x
1/2+y,1/2-z,-x
-x,y,z
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1/2-x,y,1/2+z
1/2-x,1/2+y,z
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z,1/2-x,1/2-y
1/2+z,-x,1/2-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+y,1/2-x,z
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1/2-x,1/2-z,y
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1/2-y,-x,1/2+z
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x,z,-y
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y,z,x
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z,1/2+x,1/2+y
1/2+z,x,1/2+y
1/2+z,1/2+x,y
-y,-z,-x
-y,1/2-z,1/2-x
1/2-y,-z,1/2-x
1/2-y,1/2-z,-x
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
NiMT 0.00541 0.00541 0.00541 0.00041 0.00041 0.00041
FeMT 0.00541 0.00541 0.00541 0.00041 0.00041 0.00041
S2 0.00459 0.00562 0.00562 0.00000 0.00000 0.00000
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
FeMO 0.50000 0.50000 0.50000 0.70000 0.00697
NiMO 0.50000 0.50000 0.50000 0.30000 0.00697
NiMT 0.12608 0.12608 0.12608 0.58000 0.00532
FeMT 0.12608 0.12608 0.12608 0.41000 0.00532
S1 0.25000 0.25000 0.25000 1.00000 0.00735
S2 0.26320 0.00000 0.00000 1.00000 0.00532