#------------------------------------------------------------------------------
#$Date: 2024-05-09 10:47:05 +0200 (Thu 09 de May de 2024) $
#$Revision: 291792 $
#$URL: svn://www.crystallography.net/cod/cif/9/01/01/9010105.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_9010105
loop_
_publ_author_name
'Tenailleau, C.'
'Etschmann, B.'
'Ibberson, R. M.'
'Pring, A.'
_publ_section_title
;
 A neutron powder diffraction study of Fe and Ni distributions in synthetic
 pentlandite and violarite using 60Ni isotope
 Sample: T = 25 C after annealing at 150 C for 1 month
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1442
_journal_page_last               1447
_journal_paper_doi               10.2138/am.2006.2144
_journal_volume                  91
_journal_year                    2006
_chemical_compound_source        Synthetic
_chemical_formula_sum            'Fe4.75 Ni4.25 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                   10.1075
_cell_length_b                   10.1075
_cell_length_c                   10.1075
_cell_formula_units_Z            4
_cell_volume                     1032.598
_database_code_amcsd             0004226
_diffrn_ambient_temperature      298.15
_exptl_crystal_density_diffrn    4.961
_exptl_crystal_thermal_history   'after annealing at 150 C for 1 month'
_cod_original_sg_symbol_H-M      'F m 3 m'
_cod_original_formula_sum        '(Ni4.25 Fe4.75) S8'
_cod_database_code               9010105
loop_
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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
NiO 0.50000 0.50000 0.50000 0.57000 0.00530
FeO 0.50000 0.50000 0.50000 0.43000 0.00530
FeT 0.12740 0.12740 0.12740 0.54000 0.00530
NiT 0.12740 0.12740 0.12740 0.46000 0.00530
S1 0.25000 0.25000 0.25000 1.00000 0.00380
S2 0.25900 0.00000 0.00000 1.00000 0.00380
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0004226
