#------------------------------------------------------------------------------
#$Date: 2024-08-07 20:09:39 +0300 (Wed, 07 Aug 2024) $
#$Revision: 294031 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/98/9009863.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_9009863
loop_
_publ_author_name
'Lundqvist, D.'
_publ_section_title
;
 X-ray studies on the binary system Ni-S
 Note: spinel structure
;
_journal_name_full               'Arkiv for Mineralogi och Geologi'
_journal_page_first              1
_journal_page_last               12
_journal_volume                  24
_journal_year                    1947
_chemical_compound_source        Synthetic
_chemical_formula_sum            'Ni3 S4'
_chemical_name_mineral           Polydymite
_space_group_IT_number           227
_symmetry_space_group_name_Hall  'F 4d 2 3 -1d'
_symmetry_space_group_name_H-M   'F d -3 m :1'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   9.457
_cell_length_b                   9.457
_cell_length_c                   9.457
_cell_volume                     845.785
_database_code_amcsd             0012049
_exptl_crystal_density_diffrn    4.780
_cod_original_sg_symbol_H-M      'F d 3 m'
_cod_database_code               9009863
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
3/4+z,3/4-x,1/4+y
3/4+z,1/4-x,3/4+y
1/4+z,3/4-x,3/4+y
1/4+z,1/4-x,1/4+y
-y,1/2+z,1/2-x
-y,+z,-x
1/2-y,1/2+z,-x
1/2-y,+z,1/2-x
3/4+x,3/4-y,1/4+z
3/4+x,1/4-y,3/4+z
1/4+x,3/4-y,3/4+z
1/4+x,1/4-y,1/4+z
-z,1/2+x,1/2-y
-z,+x,-y
1/2-z,1/2+x,-y
1/2-z,+x,1/2-y
3/4+y,3/4-z,1/4+x
3/4+y,1/4-z,3/4+x
1/4+y,3/4-z,3/4+x
1/4+y,1/4-z,1/4+x
-x,1/2+y,1/2-z
-x,+y,-z
1/2-x,1/2+y,-z
1/2-x,+y,1/2-z
1/2+x,-z,1/2-y
1/2+x,1/2-z,-y
+x,-z,-y
+x,1/2-z,1/2-y
3/4-z,3/4+y,1/4+x
3/4-z,1/4+y,3/4+x
1/4-z,3/4+y,3/4+x
1/4-z,1/4+y,1/4+x
1/2+y,-x,1/2-z
1/2+y,1/2-x,-z
+y,-x,-z
+y,1/2-x,1/2-z
3/4-x,3/4+z,1/4+y
3/4-x,1/4+z,3/4+y
1/4-x,3/4+z,3/4+y
1/4-x,1/4+z,1/4+y
1/2+z,-y,1/2-x
1/2+z,1/2-y,-x
+z,-y,-x
+z,1/2-y,1/2-x
3/4-y,3/4+x,1/4+z
3/4-y,1/4+x,3/4+z
1/4-y,3/4+x,3/4+z
1/4-y,1/4+x,1/4+z
x,1/2+z,1/2+y
x,+z,+y
1/2+x,1/2+z,+y
1/2+x,+z,1/2+y
1/4-z,3/4-y,3/4-x
1/4-z,1/4-y,1/4-x
3/4-z,3/4-y,1/4-x
3/4-z,1/4-y,3/4-x
y,1/2+x,1/2+z
y,+x,+z
1/2+y,1/2+x,+z
1/2+y,+x,1/2+z
1/4-x,3/4-z,3/4-y
1/4-x,1/4-z,1/4-y
3/4-x,3/4-z,1/4-y
3/4-x,1/4-z,3/4-y
z,1/2+y,1/2+x
z,+y,+x
1/2+z,1/2+y,+x
1/2+z,+y,1/2+x
1/4-y,3/4-x,3/4-z
1/4-y,1/4-x,1/4-z
3/4-y,3/4-x,1/4-z
3/4-y,1/4-x,3/4-z
3/4+z,1/4+x,3/4-y
3/4+z,3/4+x,1/4-y
1/4+z,1/4+x,1/4-y
1/4+z,3/4+x,3/4-y
-y,1/2-z,1/2+x
-y,-z,+x
1/2-y,1/2-z,+x
1/2-y,-z,1/2+x
3/4+x,1/4+y,3/4-z
3/4+x,3/4+y,1/4-z
1/4+x,1/4+y,1/4-z
1/4+x,3/4+y,3/4-z
-z,1/2-x,1/2+y
-z,-x,+y
1/2-z,1/2-x,+y
1/2-z,-x,1/2+y
3/4+y,1/4+z,3/4-x
3/4+y,3/4+z,1/4-x
1/4+y,1/4+z,1/4-x
1/4+y,3/4+z,3/4-x
-x,1/2-y,1/2+z
-x,-y,+z
1/2-x,1/2-y,+z
1/2-x,-y,1/2+z
1/4-z,3/4+x,3/4+y
1/4-z,1/4+x,1/4+y
3/4-z,3/4+x,1/4+y
3/4-z,1/4+x,3/4+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
1/4-x,3/4+y,3/4+z
1/4-x,1/4+y,1/4+z
3/4-x,3/4+y,1/4+z
3/4-x,1/4+y,3/4+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
1/4-y,3/4+z,3/4+x
1/4-y,1/4+z,1/4+x
3/4-y,3/4+z,1/4+x
3/4-y,1/4+z,3/4+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
1/2-x,1/2+z,-y
1/2-x,+z,1/2-y
-x,1/2+z,1/2-y
-x,+z,-y
1/4+z,3/4-y,3/4+x
1/4+z,1/4-y,1/4+x
3/4+z,3/4-y,1/4+x
3/4+z,1/4-y,3/4+x
1/2-y,1/2+x,-z
1/2-y,+x,1/2-z
-y,1/2+x,1/2-z
-y,+x,-z
1/4+x,3/4-z,3/4+y
1/4+x,1/4-z,1/4+y
3/4+x,3/4-z,1/4+y
3/4+x,1/4-z,3/4+y
1/2-z,1/2+y,-x
1/2-z,+y,1/2-x
-z,1/2+y,1/2-x
-z,+y,-x
1/4+y,3/4-x,3/4+z
1/4+y,1/4-x,1/4+z
3/4+y,3/4-x,1/4+z
3/4+y,1/4-x,3/4+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
3/4+z,3/4+y,1/4-x
3/4+z,1/4+y,3/4-x
1/4+z,3/4+y,3/4-x
1/4+z,1/4+y,1/4-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
3/4+x,3/4+z,1/4-y
3/4+x,1/4+z,3/4-y
1/4+x,3/4+z,3/4-y
1/4+x,1/4+z,1/4-y
-z,-y,x
-z,1/2-y,1/2+x
1/2-z,-y,1/2+x
1/2-z,1/2-y,x
3/4+y,3/4+x,1/4-z
3/4+y,1/4+x,3/4-z
1/4+y,3/4+x,3/4-z
1/4+y,1/4+x,1/4-z
1/4-z,1/4-x,1/4-y
1/4-z,3/4-x,3/4-y
3/4-z,1/4-x,3/4-y
3/4-z,3/4-x,1/4-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
1/4-x,1/4-y,1/4-z
1/4-x,3/4-y,3/4-z
3/4-x,1/4-y,3/4-z
3/4-x,3/4-y,1/4-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
1/4-y,1/4-z,1/4-x
1/4-y,3/4-z,3/4-x
3/4-y,1/4-z,3/4-x
3/4-y,3/4-z,1/4-x
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Ni1 0.00000 0.00000 0.00000
Ni2 0.62500 0.62500 0.62500
S -0.13500 -0.13500 -0.13500
loop_
_cod_changelog_entry_id
_cod_changelog_entry_author
_cod_changelog_entry_date
_cod_changelog_entry_text
1
;cod-tools version 3.10.1
Id: cif_fix_AMCSD_atom_labels 10224 2024-08-07 11:09:31Z saulius
;
2024-08-07T19:39:57+03:00
;Changed the following '_atom_site_label' values:
the first duplicated label 'Ni'  converted to 'Ni1'
duplicated label 'Ni' at index 1 converted to 'Ni2'
;
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0012049
