#------------------------------------------------------------------------------
#$Date: 2024-04-18 18:56:43 +0300 (Thu, 18 Apr 2024) $
#$Revision: 291269 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/04/9000426.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_9000426
loop_
_publ_author_name
'Rajamani, V.'
'Prewitt, C. T.'
_publ_section_title
;
 Thermal expansion of the pentlandite structure
 Frood, at 24 deg C
;
_journal_name_full               'American Mineralogist'
_journal_page_first              39
_journal_page_last               48
_journal_volume                  60
_journal_year                    1975
_chemical_formula_sum            'Co0.072 Fe3.969 Ni4.842 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_formula_units_Z            4
_cell_volume                     1011.443
_database_code_amcsd             0000437
_exptl_crystal_density_diffrn    5.034
_cod_original_sg_symbol_H-M      'F m 3 m'
_cod_original_formula_sum        'Fe3.969 Ni4.842 Co.072 S8'
_cod_database_code               9000426
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
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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
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1/2-z,x,1/2+y
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-y,-z,-x
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1/2-y,-z,1/2-x
1/2-y,1/2-z,-x
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
Fe1 0.50000 0.50000 0.50000 0.44100 0.00697
Ni1 0.50000 0.50000 0.50000 0.53800 0.00697
Co1 0.50000 0.50000 0.50000 0.00800 0.00697
Fe2 0.12608 0.12608 0.12608 0.44100 0.00532
Ni2 0.12608 0.12608 0.12608 0.53800 0.00532
Co2 0.12608 0.12608 0.12608 0.00800 0.00532
S1 0.25000 0.25000 0.25000 1.00000 0.00735
S2 0.26320 0.00000 0.00000 1.00000 0.00532
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0000437
