#------------------------------------------------------------------------------
#$Date: 2024-04-18 18:56:43 +0300 (Thu, 18 Apr 2024) $
#$Revision: 291269 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/04/9000427.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_9000427
loop_
_publ_author_name
'Rajamani, V.'
'Prewitt, C. T.'
_publ_section_title
;
 Thermal expansion of the pentlandite structure
 Frood, at 200 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                   10.158
_cell_length_b                   10.158
_cell_length_c                   10.158
_cell_formula_units_Z            4
_cell_volume                     1048.153
_database_code_amcsd             0000438
_exptl_crystal_density_diffrn    4.858
_cod_original_sg_symbol_H-M      'F m 3 m'
_cod_original_formula_sum        'Fe3.969 Ni4.842 Co.072 S8'
_cod_database_code               9000427
loop_
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1/2+x,y,1/2+z
1/2+x,1/2+y,z
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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
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x,1/2-y,1/2+z
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1/2+x,1/2-y,z
-z,x,-y
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1/2-z,1/2+x,-y
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1/2+y,1/2-z,x
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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 0.01735
Ni1 0.50000 0.50000 0.50000 0.53800 0.01735
Co1 0.50000 0.50000 0.50000 0.00800 0.01735
Fe2 0.12650 0.12650 0.12650 0.44100 ?
Ni2 0.12650 0.12650 0.12650 0.53800 ?
Co2 0.12650 0.12650 0.12650 0.00800 ?
S1 0.25000 0.25000 0.25000 1.00000 0.01659
S2 0.25980 0.00000 0.00000 1.00000 ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0000438
