#------------------------------------------------------------------------------
#$Date: 2023-03-24 18:37:27 +0200 (Fri, 24 Mar 2023) $
#$Revision: 282053 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/76/9007659.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_9007659
loop_
_publ_author_name
'Collin, G.'
'Chavant, C.'
'Comes, R.'
_publ_section_title
;
 Structure and planar faults in the defective NiAs-type compound Ni17S18
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              289
_journal_page_last               296
_journal_paper_doi               10.1107/S0108768183002426
_journal_volume                  39
_journal_year                    1983
_chemical_formula_structural     Ni17S18
_chemical_formula_sum            'Ni53 S54'
_space_group_IT_number           152
_symmetry_space_group_name_Hall  'P 31 2"'
_symmetry_space_group_name_H-M   'P 31 2 1'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_length_a                   10.290
_cell_length_b                   10.290
_cell_length_c                   15.993
_cell_volume                     1466.531
_database_code_amcsd             0009787
_exptl_crystal_density_diffrn    5.483
_cod_database_code               9007659
_amcsd_formula_title             Ni17S18
loop_
_space_group_symop_operation_xyz
x,y,z
y,x,-z
-y,x-y,1/3+z
-x,-x+y,1/3-z
-x+y,-x,2/3+z
x-y,-y,2/3-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Ni1 0.33280 -0.00040 0.00630 0.01153
Ni2 0.66670 -0.00630 0.00040 0.01191
Ni3 0.66760 0.34200 -0.00020 0.01368
Ni4 0.33330 0.00090 0.17860 0.01191
Ni5 0.67470 0.00930 0.16710 0.01406
Ni6 0.67370 0.33370 0.16690 0.01039
Ni7 0.00760 0.00000 0.33330 0.01191
Ni8 0.65930 0.00000 0.33330 0.01393
Ni9 0.00860 0.00000 0.83330 0.00963
Ni10 0.33390 0.00000 0.83330 0.01254
Ni11 0.66090 0.00000 0.83330 0.01013
S1 0.10900 0.22350 0.07910 0.01089
S2 0.44360 0.22210 0.08690 0.01191
S3 0.78390 0.22460 0.08020 0.00975
S4 0.10820 0.55260 0.07760 0.01330
S5 0.44060 0.55490 0.08530 0.01115
S6 0.78010 0.55460 0.08680 0.01267
S7 0.10990 0.88780 0.08780 0.00937
S8 0.44410 0.88900 0.08610 0.01267
S9 0.78000 0.89420 0.08480 0.01140