#------------------------------------------------------------------------------
#$Date: 2017-10-06 19:24:22 +0300 (Fri, 06 Oct 2017) $
#$Revision: 201816 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/48/9014849.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_9014849
loop_
_publ_author_name
'Alsen, N.'
_publ_section_title
;
 Roentgenographische Untersuchungen der Kristallstrukturen von
 Magnetkies, Breithauptit, Pentlandit, Millerit und verwandten
 Verbindungen
 _cod_database_code 1011181
;
_journal_name_full
'Geologiska Foreningens i Stockholm Forhandlingar'
_journal_page_first              19
_journal_page_last               73
_journal_paper_doi               10.1080/11035892509443177
_journal_volume                  47
_journal_year                    1925
_chemical_formula_sum            'Fe0.5 Ni0.5 S'
_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                   10.04
_cell_length_b                   10.04
_cell_length_c                   10.04
_cell_volume                     1012.048
_database_code_amcsd             0018056
_exptl_crystal_density_diffrn    4.690
_cod_duplicate_entry             1011181
_cod_original_sg_symbol_H-M      'F m 3 m'
_cod_original_formula_sum        '(Fe.5 Ni.5) S'
_cod_database_code               9014849
loop_
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1/2+x,y,1/2+z
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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
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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 0.25000 0.25000 0.25000 0.50000
Fe2 0.25000 0.00000 0.00000 0.50000
Ni1 0.25000 0.25000 0.25000 0.50000
Ni2 0.25000 0.00000 0.00000 0.50000
S1 0.12500 0.12500 0.12500 1.00000
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0018056