#------------------------------------------------------------------------------
#$Date: 2024-05-23 12:45:01 +0300 (Thu, 23 May 2024) $
#$Revision: 292002 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/38/9013880.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_9013880
loop_
_publ_author_name
'Merlino, S.'
'Makovicky, E.'
_publ_section_title
;
 OD (order-disorder) character of the crystal structure of godlevskite Ni9S8
;
_journal_name_full               'European Journal of Mineralogy'
_journal_page_first              863
_journal_page_last               869
_journal_paper_doi               10.1127/0935-1221/2009/0021-1961
_journal_volume                  21
_journal_year                    2009
_chemical_compound_source        'modelled structure, not experimental'
_chemical_formula_sum            'Ni4.5 S4'
_chemical_name_mineral           Godlevskite
_space_group_IT_number           122
_symmetry_space_group_name_Hall  'I -4 2bw'
_symmetry_space_group_name_H-M   'I -4 2 d'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   9.38
_cell_length_b                   9.38
_cell_length_c                   22.44
_cell_formula_units_Z            16
_cell_volume                     1974.370
_database_code_amcsd             0007326
_exptl_crystal_density_diffrn    5.280
_cod_database_code               9013880
loop_
_space_group_symop_operation_xyz
x,y,z
1/2+x,1/2+y,1/2+z
1/2-y,-x,3/4+z
-y,1/2-x,1/4+z
y,-x,-z
1/2+y,1/2-x,1/2-z
-x,1/2+y,1/4-z
1/2-x,+y,3/4-z
-x,-y,z
1/2-x,1/2-y,1/2+z
1/2+y,x,3/4+z
+y,1/2+x,1/4+z
-y,x,-z
1/2-y,1/2+x,1/2-z
x,1/2-y,1/4-z
1/2+x,-y,3/4-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ni1 0.00000 -0.21700 0.00000 1.00000
Ni2 0.00000 0.50000 0.00000 1.00000
Ni4 0.25000 -0.27190 0.12500 0.50000
Ni5 0.50000 0.50000 0.13180 1.00000
Ni7 0.12630 0.12150 0.09210 1.00000
Ni8 0.37430 -0.37370 -0.04390 1.00000
S1 0.13380 -0.36450 -0.06480 1.00000
S1A -0.13380 -0.36450 0.06480 1.00000
S3 0.11790 -0.11980 0.06480 1.00000
S4 0.38020 -0.38590 0.06480 1.00000
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0007326
